data_53295 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 53295 _Entry.Title ; HtrA PDZ ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2025-07-30 _Entry.Accession_date 2025-07-30 _Entry.Last_release_date 2025-07-30 _Entry.Original_release_date 2025-07-30 _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 1 _Entry.Generated_software_label $software_1 _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 Eunjeong Lee . . . . 53295 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 53295 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 208 53295 '15N chemical shifts' 101 53295 '1H chemical shifts' 101 53295 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2026-01-23 . original BMRB . 53295 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 53293 'Streptococcus pneumoniae HtrA FL domain' 53295 BMRB 53294 'Streptococcus pneumoniae HtrA PD domain' 53295 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 53295 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 41457497 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Streptococcus pneumoniae HtrA is a dynamic and monomeric virulence factor capable of forming larger oligomeric complexes ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Protein Sci.' _Citation.Journal_name_full 'Protein science : a publication of the Protein Society' _Citation.Journal_volume 35 _Citation.Journal_issue 1 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1469-896X _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 e70411 _Citation.Page_last e70411 _Citation.Year 2026 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Eunjeong Lee E. . . . 53295 1 2 Jasmina Redzic J. S. . . 53295 1 3 Blaine Gordon B. . . . 53295 1 4 Anthony Saviola A. J. . . 53295 1 5 Norman Tran N. . . . 53295 1 6 Sean Maroney S. P. . . 53295 1 7 Nathanael Ashby N. L. . . 53295 1 8 Steven Shaw S. . . . 53295 1 9 Sam Fulte S. . . . 53295 1 10 Arianna McCarty A. . . . 53295 1 11 Todd Holyoak T. . . . 53295 1 12 Nancy Meyer N. . . . 53295 1 13 Kirk Hansen K. C. . . 53295 1 14 Sarah Clark S. E. . . 53295 1 15 Elan Eisenmesser E. . . . 53295 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 53295 _Assembly.ID 1 _Assembly.Name 'HtrA PDZ' _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 'HtrA PDZ' 1 $entity_1 . . yes native no no . . . 53295 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 53295 _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 ; KVTRPALGIQMVNLSNVSTS DIRRLNIPSNVTSGVIVRSV QSNMPANGHLEKYDVITKVD DKEIASSTDLQSALYNHSIG DTIKITYYRNGKEETTSIKL NKSSGDLES ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _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 109 _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 1 285 LYS . 53295 1 2 286 VAL . 53295 1 3 287 THR . 53295 1 4 288 ARG . 53295 1 5 289 PRO . 53295 1 6 290 ALA . 53295 1 7 291 LEU . 53295 1 8 292 GLY . 53295 1 9 293 ILE . 53295 1 10 294 GLN . 53295 1 11 295 MET . 53295 1 12 296 VAL . 53295 1 13 297 ASN . 53295 1 14 298 LEU . 53295 1 15 299 SER . 53295 1 16 300 ASN . 53295 1 17 301 VAL . 53295 1 18 302 SER . 53295 1 19 303 THR . 53295 1 20 304 SER . 53295 1 21 305 ASP . 53295 1 22 306 ILE . 53295 1 23 307 ARG . 53295 1 24 308 ARG . 53295 1 25 309 LEU . 53295 1 26 310 ASN . 53295 1 27 311 ILE . 53295 1 28 312 PRO . 53295 1 29 313 SER . 53295 1 30 314 ASN . 53295 1 31 315 VAL . 53295 1 32 316 THR . 53295 1 33 317 SER . 53295 1 34 318 GLY . 53295 1 35 319 VAL . 53295 1 36 320 ILE . 53295 1 37 321 VAL . 53295 1 38 322 ARG . 53295 1 39 323 SER . 53295 1 40 324 VAL . 53295 1 41 325 GLN . 53295 1 42 326 SER . 53295 1 43 327 ASN . 53295 1 44 328 MET . 53295 1 45 329 PRO . 53295 1 46 330 ALA . 53295 1 47 331 ASN . 53295 1 48 332 GLY . 53295 1 49 333 HIS . 53295 1 50 334 LEU . 53295 1 51 335 GLU . 53295 1 52 336 LYS . 53295 1 53 337 TYR . 53295 1 54 338 ASP . 53295 1 55 339 VAL . 53295 1 56 340 ILE . 53295 1 57 341 THR . 53295 1 58 342 LYS . 53295 1 59 343 VAL . 53295 1 60 344 ASP . 53295 1 61 345 ASP . 53295 1 62 346 LYS . 53295 1 63 347 GLU . 53295 1 64 348 ILE . 53295 1 65 349 ALA . 53295 1 66 350 SER . 53295 1 67 351 SER . 53295 1 68 352 THR . 53295 1 69 353 ASP . 53295 1 70 354 LEU . 53295 1 71 355 GLN . 53295 1 72 356 SER . 53295 1 73 357 ALA . 53295 1 74 358 LEU . 53295 1 75 359 TYR . 53295 1 76 360 ASN . 53295 1 77 361 HIS . 53295 1 78 362 SER . 53295 1 79 363 ILE . 53295 1 80 364 GLY . 53295 1 81 365 ASP . 53295 1 82 366 THR . 53295 1 83 367 ILE . 53295 1 84 368 LYS . 53295 1 85 369 ILE . 53295 1 86 370 THR . 53295 1 87 371 TYR . 53295 1 88 372 TYR . 53295 1 89 373 ARG . 53295 1 90 374 ASN . 53295 1 91 375 GLY . 53295 1 92 376 LYS . 53295 1 93 377 GLU . 53295 1 94 378 GLU . 53295 1 95 379 THR . 53295 1 96 380 THR . 53295 1 97 381 SER . 53295 1 98 382 ILE . 53295 1 99 383 LYS . 53295 1 100 384 LEU . 53295 1 101 385 ASN . 53295 1 102 386 LYS . 53295 1 103 387 SER . 53295 1 104 388 SER . 53295 1 105 389 GLY . 53295 1 106 390 ASP . 53295 1 107 391 LEU . 53295 1 108 392 GLU . 53295 1 109 393 SER . 53295 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 . LYS 1 1 53295 1 . VAL 2 2 53295 1 . THR 3 3 53295 1 . ARG 4 4 53295 1 . PRO 5 5 53295 1 . ALA 6 6 53295 1 . LEU 7 7 53295 1 . GLY 8 8 53295 1 . ILE 9 9 53295 1 . GLN 10 10 53295 1 . MET 11 11 53295 1 . VAL 12 12 53295 1 . ASN 13 13 53295 1 . LEU 14 14 53295 1 . SER 15 15 53295 1 . ASN 16 16 53295 1 . VAL 17 17 53295 1 . SER 18 18 53295 1 . THR 19 19 53295 1 . SER 20 20 53295 1 . ASP 21 21 53295 1 . ILE 22 22 53295 1 . ARG 23 23 53295 1 . ARG 24 24 53295 1 . LEU 25 25 53295 1 . ASN 26 26 53295 1 . ILE 27 27 53295 1 . PRO 28 28 53295 1 . SER 29 29 53295 1 . ASN 30 30 53295 1 . VAL 31 31 53295 1 . THR 32 32 53295 1 . SER 33 33 53295 1 . GLY 34 34 53295 1 . VAL 35 35 53295 1 . ILE 36 36 53295 1 . VAL 37 37 53295 1 . ARG 38 38 53295 1 . SER 39 39 53295 1 . VAL 40 40 53295 1 . GLN 41 41 53295 1 . SER 42 42 53295 1 . ASN 43 43 53295 1 . MET 44 44 53295 1 . PRO 45 45 53295 1 . ALA 46 46 53295 1 . ASN 47 47 53295 1 . GLY 48 48 53295 1 . HIS 49 49 53295 1 . LEU 50 50 53295 1 . GLU 51 51 53295 1 . LYS 52 52 53295 1 . TYR 53 53 53295 1 . ASP 54 54 53295 1 . VAL 55 55 53295 1 . ILE 56 56 53295 1 . THR 57 57 53295 1 . LYS 58 58 53295 1 . VAL 59 59 53295 1 . ASP 60 60 53295 1 . ASP 61 61 53295 1 . LYS 62 62 53295 1 . GLU 63 63 53295 1 . ILE 64 64 53295 1 . ALA 65 65 53295 1 . SER 66 66 53295 1 . SER 67 67 53295 1 . THR 68 68 53295 1 . ASP 69 69 53295 1 . LEU 70 70 53295 1 . GLN 71 71 53295 1 . SER 72 72 53295 1 . ALA 73 73 53295 1 . LEU 74 74 53295 1 . TYR 75 75 53295 1 . ASN 76 76 53295 1 . HIS 77 77 53295 1 . SER 78 78 53295 1 . ILE 79 79 53295 1 . GLY 80 80 53295 1 . ASP 81 81 53295 1 . THR 82 82 53295 1 . ILE 83 83 53295 1 . LYS 84 84 53295 1 . ILE 85 85 53295 1 . THR 86 86 53295 1 . TYR 87 87 53295 1 . TYR 88 88 53295 1 . ARG 89 89 53295 1 . ASN 90 90 53295 1 . GLY 91 91 53295 1 . LYS 92 92 53295 1 . GLU 93 93 53295 1 . GLU 94 94 53295 1 . THR 95 95 53295 1 . THR 96 96 53295 1 . SER 97 97 53295 1 . ILE 98 98 53295 1 . LYS 99 99 53295 1 . LEU 100 100 53295 1 . ASN 101 101 53295 1 . LYS 102 102 53295 1 . SER 103 103 53295 1 . SER 104 104 53295 1 . GLY 105 105 53295 1 . ASP 106 106 53295 1 . LEU 107 107 53295 1 . GLU 108 108 53295 1 . SER 109 109 53295 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 53295 _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 . 1313 organism . 'Streptococcus pneumoniae' 'Streptococcus pneumoniae' . . Bacteria . Streptococcus pneumoniae . . . . . . . . . . . . . 53295 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 53295 _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 . . pet21 . . . 53295 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 53295 _Sample.ID 1 _Sample.Name 'HtrA PDZ' _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 'HtrA PDZ' . . . 1 $entity_1 . . . . . mM . . . . 53295 1 2 D2O '[U-100% 2H]' . . . . . . 10 . . % . . . . 53295 1 3 'sodium chloride' 'natural abundance' . . . . . . 50 . . mM . . . . 53295 1 4 'sodium phosphate' 'natural abundance' . . . . . . 50 . . mM . . . . 53295 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 53295 _Sample_condition_list.ID 1 _Sample_condition_list.Name 'HtrA PDZ' _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' 50 . mM 53295 1 pH 6.5 . pH 53295 1 pressure 1 . atm 53295 1 temperature 308 . K 53295 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 53295 _Software.ID 1 _Software.Type . _Software.Name CcpNMR _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 53295 1 'data analysis' . 53295 1 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 53295 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name bruker600 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ ############################# # NMR applied experiments # ############################# save_experiment_list_1 _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list_1 _Experiment_list.Entry_ID 53295 _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 '3D HNCA' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53295 1 2 '3D HNCACB' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53295 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 53295 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name ref _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 carbon' . . . . ppm 0 external direct 1 . . . . . 53295 1 H 1 DSS 'methyl protons' . . . . ppm 0 external direct 1 . . . . . 53295 1 N 15 '[15N] ammonium chloride' nitrogen . . . . ppm 0 internal direct 1 . . . . . 53295 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 53295 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'HtrA PDZ' _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 '3D HNCA' . . . 53295 1 2 '3D HNCACB' . . . 53295 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 . . 53295 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 VAL CA C 13 62.452 . . . . . . . . 286 V CA . 53295 1 2 . 1 . 1 2 2 VAL CB C 13 32.996 . . . . . . . . 286 V CB . 53295 1 3 . 1 . 1 3 3 THR H H 1 8.393 . . . . . . . . 287 T HN . 53295 1 4 . 1 . 1 3 3 THR CA C 13 61.693 . . . . . . . . 287 T CA . 53295 1 5 . 1 . 1 3 3 THR CB C 13 69.883 . . . . . . . . 287 T CB . 53295 1 6 . 1 . 1 3 3 THR N N 15 120.192 . . . . . . . . 287 T N . 53295 1 7 . 1 . 1 4 4 ARG H H 1 8.399 . . . . . . . . 288 R HN . 53295 1 8 . 1 . 1 4 4 ARG CA C 13 52.930 . . . . . . . . 288 R CA . 53295 1 9 . 1 . 1 4 4 ARG CB C 13 30.955 . . . . . . . . 288 R CB . 53295 1 10 . 1 . 1 4 4 ARG N N 15 124.303 . . . . . . . . 288 R N . 53295 1 11 . 1 . 1 5 5 PRO CA C 13 62.771 . . . . . . . . 289 P CA . 53295 1 12 . 1 . 1 5 5 PRO CB C 13 33.816 . . . . . . . . 289 P CB . 53295 1 13 . 1 . 1 6 6 ALA H H 1 7.470 . . . . . . . . 290 A HN . 53295 1 14 . 1 . 1 6 6 ALA CA C 13 50.804 . . . . . . . . 290 A CA . 53295 1 15 . 1 . 1 6 6 ALA CB C 13 22.747 . . . . . . . . 290 A CB . 53295 1 16 . 1 . 1 6 6 ALA N N 15 119.807 . . . . . . . . 290 A N . 53295 1 17 . 1 . 1 8 8 GLY CA C 13 46.417 . . . . . . . . 292 G CA . 53295 1 18 . 1 . 1 9 9 ILE H H 1 7.394 . . . . . . . . 293 I HN . 53295 1 19 . 1 . 1 9 9 ILE CA C 13 58.709 . . . . . . . . 293 I CA . 53295 1 20 . 1 . 1 9 9 ILE CB C 13 41.375 . . . . . . . . 293 I CB . 53295 1 21 . 1 . 1 9 9 ILE N N 15 109.585 . . . . . . . . 293 I N . 53295 1 22 . 1 . 1 10 10 GLN H H 1 7.873 . . . . . . . . 294 Q HN . 53295 1 23 . 1 . 1 10 10 GLN CA C 13 54.790 . . . . . . . . 294 Q CA . 53295 1 24 . 1 . 1 10 10 GLN CB C 13 30.418 . . . . . . . . 294 Q CB . 53295 1 25 . 1 . 1 10 10 GLN N N 15 120.002 . . . . . . . . 294 Q N . 53295 1 26 . 1 . 1 11 11 MET H H 1 9.087 . . . . . . . . 295 M HN . 53295 1 27 . 1 . 1 11 11 MET CA C 13 55.282 . . . . . . . . 295 M CA . 53295 1 28 . 1 . 1 11 11 MET CB C 13 37.935 . . . . . . . . 295 M CB . 53295 1 29 . 1 . 1 11 11 MET N N 15 122.873 . . . . . . . . 295 M N . 53295 1 30 . 1 . 1 12 12 VAL H H 1 8.521 . . . . . . . . 296 V HN . 53295 1 31 . 1 . 1 12 12 VAL CA C 13 60.555 . . . . . . . . 296 V CA . 53295 1 32 . 1 . 1 12 12 VAL CB C 13 35.889 . . . . . . . . 296 V CB . 53295 1 33 . 1 . 1 12 12 VAL N N 15 119.036 . . . . . . . . 296 V N . 53295 1 34 . 1 . 1 13 13 ASN H H 1 8.951 . . . . . . . . 297 N HN . 53295 1 35 . 1 . 1 13 13 ASN CA C 13 54.129 . . . . . . . . 297 N CA . 53295 1 36 . 1 . 1 13 13 ASN CB C 13 37.996 . . . . . . . . 297 N CB . 53295 1 37 . 1 . 1 13 13 ASN N N 15 126.314 . . . . . . . . 297 N N . 53295 1 38 . 1 . 1 14 14 LEU H H 1 8.516 . . . . . . . . 298 L HN . 53295 1 39 . 1 . 1 14 14 LEU CA C 13 58.417 . . . . . . . . 298 L CA . 53295 1 40 . 1 . 1 14 14 LEU CB C 13 42.372 . . . . . . . . 298 L CB . 53295 1 41 . 1 . 1 14 14 LEU N N 15 125.949 . . . . . . . . 298 L N . 53295 1 42 . 1 . 1 15 15 SER H H 1 8.224 . . . . . . . . 299 S HN . 53295 1 43 . 1 . 1 15 15 SER CA C 13 59.805 . . . . . . . . 299 S CA . 53295 1 44 . 1 . 1 15 15 SER CB C 13 63.119 . . . . . . . . 299 S CB . 53295 1 45 . 1 . 1 15 15 SER N N 15 109.616 . . . . . . . . 299 S N . 53295 1 46 . 1 . 1 16 16 ASN H H 1 7.896 . . . . . . . . 300 N HN . 53295 1 47 . 1 . 1 16 16 ASN CA C 13 53.288 . . . . . . . . 300 N CA . 53295 1 48 . 1 . 1 16 16 ASN CB C 13 40.102 . . . . . . . . 300 N CB . 53295 1 49 . 1 . 1 16 16 ASN N N 15 118.858 . . . . . . . . 300 N N . 53295 1 50 . 1 . 1 17 17 VAL H H 1 7.364 . . . . . . . . 301 V HN . 53295 1 51 . 1 . 1 17 17 VAL CA C 13 61.462 . . . . . . . . 301 V CA . 53295 1 52 . 1 . 1 17 17 VAL CB C 13 32.655 . . . . . . . . 301 V CB . 53295 1 53 . 1 . 1 17 17 VAL N N 15 117.854 . . . . . . . . 301 V N . 53295 1 54 . 1 . 1 18 18 SER H H 1 8.868 . . . . . . . . 302 S HN . 53295 1 55 . 1 . 1 18 18 SER CA C 13 57.961 . . . . . . . . 302 S CA . 53295 1 56 . 1 . 1 18 18 SER CB C 13 65.086 . . . . . . . . 302 S CB . 53295 1 57 . 1 . 1 18 18 SER N N 15 120.111 . . . . . . . . 302 S N . 53295 1 58 . 1 . 1 19 19 THR H H 1 8.678 . . . . . . . . 303 T HN . 53295 1 59 . 1 . 1 19 19 THR CA C 13 66.061 . . . . . . . . 303 T CA . 53295 1 60 . 1 . 1 19 19 THR CB C 13 68.605 . . . . . . . . 303 T CB . 53295 1 61 . 1 . 1 19 19 THR N N 15 116.281 . . . . . . . . 303 T N . 53295 1 62 . 1 . 1 20 20 SER H H 1 8.168 . . . . . . . . 304 S HN . 53295 1 63 . 1 . 1 20 20 SER CA C 13 61.209 . . . . . . . . 304 S CA . 53295 1 64 . 1 . 1 20 20 SER CB C 13 62.546 . . . . . . . . 304 S CB . 53295 1 65 . 1 . 1 20 20 SER N N 15 115.790 . . . . . . . . 304 S N . 53295 1 66 . 1 . 1 21 21 ASP H H 1 7.686 . . . . . . . . 305 D HN . 53295 1 67 . 1 . 1 21 21 ASP CA C 13 57.015 . . . . . . . . 305 D CA . 53295 1 68 . 1 . 1 21 21 ASP CB C 13 40.736 . . . . . . . . 305 D CB . 53295 1 69 . 1 . 1 21 21 ASP N N 15 122.903 . . . . . . . . 305 D N . 53295 1 70 . 1 . 1 22 22 ILE H H 1 7.947 . . . . . . . . 306 I HN . 53295 1 71 . 1 . 1 22 22 ILE CA C 13 64.511 . . . . . . . . 306 I CA . 53295 1 72 . 1 . 1 22 22 ILE CB C 13 37.533 . . . . . . . . 306 I CB . 53295 1 73 . 1 . 1 22 22 ILE N N 15 120.538 . . . . . . . . 306 I N . 53295 1 74 . 1 . 1 23 23 ARG H H 1 7.783 . . . . . . . . 307 R HN . 53295 1 75 . 1 . 1 23 23 ARG CA C 13 58.684 . . . . . . . . 307 R CA . 53295 1 76 . 1 . 1 23 23 ARG CB C 13 29.954 . . . . . . . . 307 R CB . 53295 1 77 . 1 . 1 23 23 ARG N N 15 119.331 . . . . . . . . 307 R N . 53295 1 78 . 1 . 1 24 24 ARG H H 1 7.569 . . . . . . . . 308 R HN . 53295 1 79 . 1 . 1 24 24 ARG CA C 13 57.890 . . . . . . . . 308 R CA . 53295 1 80 . 1 . 1 24 24 ARG CB C 13 30.074 . . . . . . . . 308 R CB . 53295 1 81 . 1 . 1 24 24 ARG N N 15 118.310 . . . . . . . . 308 R N . 53295 1 82 . 1 . 1 25 25 LEU H H 1 7.576 . . . . . . . . 309 L HN . 53295 1 83 . 1 . 1 25 25 LEU CA C 13 55.393 . . . . . . . . 309 L CA . 53295 1 84 . 1 . 1 25 25 LEU CB C 13 42.652 . . . . . . . . 309 L CB . 53295 1 85 . 1 . 1 25 25 LEU N N 15 117.317 . . . . . . . . 309 L N . 53295 1 86 . 1 . 1 26 26 ASN H H 1 7.794 . . . . . . . . 310 N HN . 53295 1 87 . 1 . 1 26 26 ASN CA C 13 53.685 . . . . . . . . 310 N CA . 53295 1 88 . 1 . 1 26 26 ASN CB C 13 36.985 . . . . . . . . 310 N CB . 53295 1 89 . 1 . 1 26 26 ASN N N 15 115.428 . . . . . . . . 310 N N . 53295 1 90 . 1 . 1 27 27 ILE H H 1 7.643 . . . . . . . . 311 I HN . 53295 1 91 . 1 . 1 27 27 ILE CA C 13 58.519 . . . . . . . . 311 I CA . 53295 1 92 . 1 . 1 27 27 ILE CB C 13 38.469 . . . . . . . . 311 I CB . 53295 1 93 . 1 . 1 27 27 ILE N N 15 115.691 . . . . . . . . 311 I N . 53295 1 94 . 1 . 1 28 28 PRO CA C 13 62.632 . . . . . . . . 312 P CA . 53295 1 95 . 1 . 1 28 28 PRO CB C 13 32.313 . . . . . . . . 312 P CB . 53295 1 96 . 1 . 1 29 29 SER H H 1 8.536 . . . . . . . . 313 S HN . 53295 1 97 . 1 . 1 29 29 SER CA C 13 60.709 . . . . . . . . 313 S CA . 53295 1 98 . 1 . 1 29 29 SER CB C 13 63.227 . . . . . . . . 313 S CB . 53295 1 99 . 1 . 1 29 29 SER N N 15 114.776 . . . . . . . . 313 S N . 53295 1 100 . 1 . 1 30 30 ASN H H 1 8.032 . . . . . . . . 314 N HN . 53295 1 101 . 1 . 1 30 30 ASN CA C 13 53.515 . . . . . . . . 314 N CA . 53295 1 102 . 1 . 1 30 30 ASN CB C 13 37.184 . . . . . . . . 314 N CB . 53295 1 103 . 1 . 1 30 30 ASN N N 15 114.478 . . . . . . . . 314 N N . 53295 1 104 . 1 . 1 31 31 VAL H H 1 7.549 . . . . . . . . 315 V HN . 53295 1 105 . 1 . 1 31 31 VAL CA C 13 62.775 . . . . . . . . 315 V CA . 53295 1 106 . 1 . 1 31 31 VAL CB C 13 30.383 . . . . . . . . 315 V CB . 53295 1 107 . 1 . 1 31 31 VAL N N 15 124.129 . . . . . . . . 315 V N . 53295 1 108 . 1 . 1 32 32 THR H H 1 8.124 . . . . . . . . 316 T HN . 53295 1 109 . 1 . 1 32 32 THR CA C 13 60.847 . . . . . . . . 316 T CA . 53295 1 110 . 1 . 1 32 32 THR CB C 13 69.807 . . . . . . . . 316 T CB . 53295 1 111 . 1 . 1 32 32 THR N N 15 114.029 . . . . . . . . 316 T N . 53295 1 112 . 1 . 1 33 33 SER H H 1 7.762 . . . . . . . . 317 S HN . 53295 1 113 . 1 . 1 33 33 SER CA C 13 57.589 . . . . . . . . 317 S CA . 53295 1 114 . 1 . 1 33 33 SER CB C 13 65.367 . . . . . . . . 317 S CB . 53295 1 115 . 1 . 1 33 33 SER N N 15 116.473 . . . . . . . . 317 S N . 53295 1 116 . 1 . 1 34 34 GLY H H 1 7.646 . . . . . . . . 318 G HN . 53295 1 117 . 1 . 1 34 34 GLY CA C 13 44.226 . . . . . . . . 318 G CA . 53295 1 118 . 1 . 1 34 34 GLY N N 15 106.519 . . . . . . . . 318 G N . 53295 1 119 . 1 . 1 35 35 VAL H H 1 8.371 . . . . . . . . 319 V HN . 53295 1 120 . 1 . 1 35 35 VAL CA C 13 60.228 . . . . . . . . 319 V CA . 53295 1 121 . 1 . 1 35 35 VAL CB C 13 35.652 . . . . . . . . 319 V CB . 53295 1 122 . 1 . 1 35 35 VAL N N 15 115.099 . . . . . . . . 319 V N . 53295 1 123 . 1 . 1 36 36 ILE H H 1 9.417 . . . . . . . . 320 I HN . 53295 1 124 . 1 . 1 36 36 ILE CA C 13 60.296 . . . . . . . . 320 I CA . 53295 1 125 . 1 . 1 36 36 ILE CB C 13 39.954 . . . . . . . . 320 I CB . 53295 1 126 . 1 . 1 36 36 ILE N N 15 125.602 . . . . . . . . 320 I N . 53295 1 127 . 1 . 1 37 37 VAL H H 1 8.893 . . . . . . . . 321 V HN . 53295 1 128 . 1 . 1 37 37 VAL CA C 13 63.180 . . . . . . . . 321 V CA . 53295 1 129 . 1 . 1 37 37 VAL CB C 13 31.394 . . . . . . . . 321 V CB . 53295 1 130 . 1 . 1 37 37 VAL N N 15 126.739 . . . . . . . . 321 V N . 53295 1 131 . 1 . 1 38 38 ARG H H 1 9.032 . . . . . . . . 322 R HN . 53295 1 132 . 1 . 1 38 38 ARG CA C 13 56.433 . . . . . . . . 322 R CA . 53295 1 133 . 1 . 1 38 38 ARG CB C 13 31.552 . . . . . . . . 322 R CB . 53295 1 134 . 1 . 1 38 38 ARG N N 15 130.356 . . . . . . . . 322 R N . 53295 1 135 . 1 . 1 39 39 SER H H 1 7.306 . . . . . . . . 323 S HN . 53295 1 136 . 1 . 1 39 39 SER CA C 13 57.829 . . . . . . . . 323 S CA . 53295 1 137 . 1 . 1 39 39 SER CB C 13 64.260 . . . . . . . . 323 S CB . 53295 1 138 . 1 . 1 39 39 SER N N 15 108.924 . . . . . . . . 323 S N . 53295 1 139 . 1 . 1 40 40 VAL H H 1 8.491 . . . . . . . . 324 V HN . 53295 1 140 . 1 . 1 40 40 VAL CA C 13 61.487 . . . . . . . . 324 V CA . 53295 1 141 . 1 . 1 40 40 VAL CB C 13 34.761 . . . . . . . . 324 V CB . 53295 1 142 . 1 . 1 40 40 VAL N N 15 121.816 . . . . . . . . 324 V N . 53295 1 143 . 1 . 1 41 41 GLN H H 1 8.577 . . . . . . . . 325 Q HN . 53295 1 144 . 1 . 1 41 41 GLN CA C 13 56.326 . . . . . . . . 325 Q CA . 53295 1 145 . 1 . 1 41 41 GLN CB C 13 29.695 . . . . . . . . 325 Q CB . 53295 1 146 . 1 . 1 41 41 GLN N N 15 128.275 . . . . . . . . 325 Q N . 53295 1 147 . 1 . 1 42 42 SER H H 1 8.683 . . . . . . . . 326 S HN . 53295 1 148 . 1 . 1 42 42 SER CA C 13 60.344 . . . . . . . . 326 S CA . 53295 1 149 . 1 . 1 42 42 SER CB C 13 63.278 . . . . . . . . 326 S CB . 53295 1 150 . 1 . 1 42 42 SER N N 15 119.575 . . . . . . . . 326 S N . 53295 1 151 . 1 . 1 43 43 ASN H H 1 8.276 . . . . . . . . 327 N HN . 53295 1 152 . 1 . 1 43 43 ASN CA C 13 52.898 . . . . . . . . 327 N CA . 53295 1 153 . 1 . 1 43 43 ASN CB C 13 37.522 . . . . . . . . 327 N CB . 53295 1 154 . 1 . 1 43 43 ASN N N 15 116.632 . . . . . . . . 327 N N . 53295 1 155 . 1 . 1 44 44 MET H H 1 7.055 . . . . . . . . 328 M HN . 53295 1 156 . 1 . 1 44 44 MET CA C 13 52.678 . . . . . . . . 328 M CA . 53295 1 157 . 1 . 1 44 44 MET CB C 13 33.262 . . . . . . . . 328 M CB . 53295 1 158 . 1 . 1 44 44 MET N N 15 117.048 . . . . . . . . 328 M N . 53295 1 159 . 1 . 1 45 45 PRO CA C 13 66.139 . . . . . . . . 329 P CA . 53295 1 160 . 1 . 1 45 45 PRO CB C 13 33.167 . . . . . . . . 329 P CB . 53295 1 161 . 1 . 1 46 46 ALA H H 1 7.858 . . . . . . . . 330 A HN . 53295 1 162 . 1 . 1 46 46 ALA CA C 13 53.841 . . . . . . . . 330 A CA . 53295 1 163 . 1 . 1 46 46 ALA CB C 13 20.194 . . . . . . . . 330 A CB . 53295 1 164 . 1 . 1 46 46 ALA N N 15 111.949 . . . . . . . . 330 A N . 53295 1 165 . 1 . 1 47 47 ASN H H 1 7.916 . . . . . . . . 331 N HN . 53295 1 166 . 1 . 1 47 47 ASN CA C 13 56.315 . . . . . . . . 331 N CA . 53295 1 167 . 1 . 1 47 47 ASN CB C 13 39.567 . . . . . . . . 331 N CB . 53295 1 168 . 1 . 1 47 47 ASN N N 15 119.100 . . . . . . . . 331 N N . 53295 1 169 . 1 . 1 48 48 GLY H H 1 9.370 . . . . . . . . 332 G HN . 53295 1 170 . 1 . 1 48 48 GLY CA C 13 45.259 . . . . . . . . 332 G CA . 53295 1 171 . 1 . 1 48 48 GLY N N 15 116.746 . . . . . . . . 332 G N . 53295 1 172 . 1 . 1 49 49 HIS H H 1 8.251 . . . . . . . . 333 H HN . 53295 1 173 . 1 . 1 49 49 HIS CA C 13 57.121 . . . . . . . . 333 H CA . 53295 1 174 . 1 . 1 49 49 HIS CB C 13 31.611 . . . . . . . . 333 H CB . 53295 1 175 . 1 . 1 49 49 HIS N N 15 116.421 . . . . . . . . 333 H N . 53295 1 176 . 1 . 1 50 50 LEU H H 1 7.836 . . . . . . . . 334 L HN . 53295 1 177 . 1 . 1 50 50 LEU CA C 13 52.343 . . . . . . . . 334 L CA . 53295 1 178 . 1 . 1 50 50 LEU CB C 13 45.141 . . . . . . . . 334 L CB . 53295 1 179 . 1 . 1 50 50 LEU N N 15 117.272 . . . . . . . . 334 L N . 53295 1 180 . 1 . 1 51 51 GLU H H 1 9.063 . . . . . . . . 335 E HN . 53295 1 181 . 1 . 1 51 51 GLU CA C 13 53.933 . . . . . . . . 335 E CA . 53295 1 182 . 1 . 1 51 51 GLU CB C 13 34.050 . . . . . . . . 335 E CB . 53295 1 183 . 1 . 1 51 51 GLU N N 15 120.297 . . . . . . . . 335 E N . 53295 1 184 . 1 . 1 52 52 LYS H H 1 8.274 . . . . . . . . 336 K HN . 53295 1 185 . 1 . 1 52 52 LYS CA C 13 58.631 . . . . . . . . 336 K CA . 53295 1 186 . 1 . 1 52 52 LYS CB C 13 32.328 . . . . . . . . 336 K CB . 53295 1 187 . 1 . 1 52 52 LYS N N 15 119.601 . . . . . . . . 336 K N . 53295 1 188 . 1 . 1 53 53 TYR H H 1 9.189 . . . . . . . . 337 Y HN . 53295 1 189 . 1 . 1 53 53 TYR CA C 13 60.523 . . . . . . . . 337 Y CA . 53295 1 190 . 1 . 1 53 53 TYR CB C 13 34.963 . . . . . . . . 337 Y CB . 53295 1 191 . 1 . 1 53 53 TYR N N 15 118.048 . . . . . . . . 337 Y N . 53295 1 192 . 1 . 1 54 54 ASP H H 1 8.142 . . . . . . . . 338 D HN . 53295 1 193 . 1 . 1 54 54 ASP CA C 13 55.984 . . . . . . . . 338 D CA . 53295 1 194 . 1 . 1 54 54 ASP CB C 13 41.630 . . . . . . . . 338 D CB . 53295 1 195 . 1 . 1 54 54 ASP N N 15 121.908 . . . . . . . . 338 D N . 53295 1 196 . 1 . 1 55 55 VAL H H 1 8.600 . . . . . . . . 339 V HN . 53295 1 197 . 1 . 1 55 55 VAL CA C 13 60.810 . . . . . . . . 339 V CA . 53295 1 198 . 1 . 1 55 55 VAL CB C 13 33.756 . . . . . . . . 339 V CB . 53295 1 199 . 1 . 1 55 55 VAL N N 15 120.105 . . . . . . . . 339 V N . 53295 1 200 . 1 . 1 56 56 ILE H H 1 9.614 . . . . . . . . 340 I HN . 53295 1 201 . 1 . 1 56 56 ILE CA C 13 62.546 . . . . . . . . 340 I CA . 53295 1 202 . 1 . 1 56 56 ILE CB C 13 39.471 . . . . . . . . 340 I CB . 53295 1 203 . 1 . 1 56 56 ILE N N 15 128.350 . . . . . . . . 340 I N . 53295 1 204 . 1 . 1 57 57 THR H H 1 8.773 . . . . . . . . 341 T HN . 53295 1 205 . 1 . 1 57 57 THR CA C 13 61.941 . . . . . . . . 341 T CA . 53295 1 206 . 1 . 1 57 57 THR CB C 13 69.683 . . . . . . . . 341 T CB . 53295 1 207 . 1 . 1 57 57 THR N N 15 114.815 . . . . . . . . 341 T N . 53295 1 208 . 1 . 1 58 58 LYS H H 1 7.824 . . . . . . . . 342 K HN . 53295 1 209 . 1 . 1 58 58 LYS CA C 13 56.179 . . . . . . . . 342 K CA . 53295 1 210 . 1 . 1 58 58 LYS CB C 13 38.496 . . . . . . . . 342 K CB . 53295 1 211 . 1 . 1 58 58 LYS N N 15 120.678 . . . . . . . . 342 K N . 53295 1 212 . 1 . 1 59 59 VAL H H 1 8.469 . . . . . . . . 343 V HN . 53295 1 213 . 1 . 1 59 59 VAL CA C 13 61.079 . . . . . . . . 343 V CA . 53295 1 214 . 1 . 1 59 59 VAL CB C 13 34.224 . . . . . . . . 343 V CB . 53295 1 215 . 1 . 1 59 59 VAL N N 15 120.376 . . . . . . . . 343 V N . 53295 1 216 . 1 . 1 60 60 ASP H H 1 10.131 . . . . . . . . 344 D HN . 53295 1 217 . 1 . 1 60 60 ASP CA C 13 56.724 . . . . . . . . 344 D CA . 53295 1 218 . 1 . 1 60 60 ASP CB C 13 39.197 . . . . . . . . 344 D CB . 53295 1 219 . 1 . 1 60 60 ASP N N 15 128.726 . . . . . . . . 344 D N . 53295 1 220 . 1 . 1 61 61 ASP CA C 13 55.798 . . . . . . . . 345 D CA . 53295 1 221 . 1 . 1 61 61 ASP CB C 13 40.138 . . . . . . . . 345 D CB . 53295 1 222 . 1 . 1 62 62 LYS H H 1 8.291 . . . . . . . . 346 K HN . 53295 1 223 . 1 . 1 62 62 LYS CA C 13 55.091 . . . . . . . . 346 K CA . 53295 1 224 . 1 . 1 62 62 LYS CB C 13 33.765 . . . . . . . . 346 K CB . 53295 1 225 . 1 . 1 62 62 LYS N N 15 122.370 . . . . . . . . 346 K N . 53295 1 226 . 1 . 1 63 63 GLU H H 1 8.747 . . . . . . . . 347 E HN . 53295 1 227 . 1 . 1 63 63 GLU CA C 13 57.863 . . . . . . . . 347 E CA . 53295 1 228 . 1 . 1 63 63 GLU CB C 13 30.012 . . . . . . . . 347 E CB . 53295 1 229 . 1 . 1 63 63 GLU N N 15 124.322 . . . . . . . . 347 E N . 53295 1 230 . 1 . 1 64 64 ILE H H 1 8.073 . . . . . . . . 348 I HN . 53295 1 231 . 1 . 1 64 64 ILE CA C 13 57.992 . . . . . . . . 348 I CA . 53295 1 232 . 1 . 1 64 64 ILE CB C 13 39.939 . . . . . . . . 348 I CB . 53295 1 233 . 1 . 1 64 64 ILE N N 15 120.717 . . . . . . . . 348 I N . 53295 1 234 . 1 . 1 65 65 ALA H H 1 9.240 . . . . . . . . 349 A HN . 53295 1 235 . 1 . 1 65 65 ALA CA C 13 51.434 . . . . . . . . 349 A CA . 53295 1 236 . 1 . 1 65 65 ALA CB C 13 20.789 . . . . . . . . 349 A CB . 53295 1 237 . 1 . 1 65 65 ALA N N 15 125.146 . . . . . . . . 349 A N . 53295 1 238 . 1 . 1 66 66 SER H H 1 7.652 . . . . . . . . 350 S HN . 53295 1 239 . 1 . 1 66 66 SER CA C 13 56.617 . . . . . . . . 350 S CA . 53295 1 240 . 1 . 1 66 66 SER CB C 13 67.141 . . . . . . . . 350 S CB . 53295 1 241 . 1 . 1 66 66 SER N N 15 110.178 . . . . . . . . 350 S N . 53295 1 242 . 1 . 1 67 67 SER H H 1 9.817 . . . . . . . . 351 S HN . 53295 1 243 . 1 . 1 67 67 SER CA C 13 61.455 . . . . . . . . 351 S CA . 53295 1 244 . 1 . 1 67 67 SER CB C 13 62.686 . . . . . . . . 351 S CB . 53295 1 245 . 1 . 1 67 67 SER N N 15 118.758 . . . . . . . . 351 S N . 53295 1 246 . 1 . 1 68 68 THR H H 1 7.769 . . . . . . . . 352 T HN . 53295 1 247 . 1 . 1 68 68 THR CA C 13 65.929 . . . . . . . . 352 T CA . 53295 1 248 . 1 . 1 68 68 THR CB C 13 68.246 . . . . . . . . 352 T CB . 53295 1 249 . 1 . 1 68 68 THR N N 15 118.044 . . . . . . . . 352 T N . 53295 1 250 . 1 . 1 69 69 ASP H H 1 7.604 . . . . . . . . 353 D HN . 53295 1 251 . 1 . 1 69 69 ASP CA C 13 57.186 . . . . . . . . 353 D CA . 53295 1 252 . 1 . 1 69 69 ASP CB C 13 41.309 . . . . . . . . 353 D CB . 53295 1 253 . 1 . 1 69 69 ASP N N 15 122.947 . . . . . . . . 353 D N . 53295 1 254 . 1 . 1 70 70 LEU H H 1 7.565 . . . . . . . . 354 L HN . 53295 1 255 . 1 . 1 70 70 LEU CA C 13 59.033 . . . . . . . . 354 L CA . 53295 1 256 . 1 . 1 70 70 LEU CB C 13 41.465 . . . . . . . . 354 L CB . 53295 1 257 . 1 . 1 70 70 LEU N N 15 121.802 . . . . . . . . 354 L N . 53295 1 258 . 1 . 1 71 71 GLN H H 1 8.321 . . . . . . . . 355 Q HN . 53295 1 259 . 1 . 1 71 71 GLN CA C 13 59.451 . . . . . . . . 355 Q CA . 53295 1 260 . 1 . 1 71 71 GLN CB C 13 28.472 . . . . . . . . 355 Q CB . 53295 1 261 . 1 . 1 71 71 GLN N N 15 118.056 . . . . . . . . 355 Q N . 53295 1 262 . 1 . 1 72 72 SER H H 1 8.145 . . . . . . . . 356 S HN . 53295 1 263 . 1 . 1 72 72 SER CA C 13 61.674 . . . . . . . . 356 S CA . 53295 1 264 . 1 . 1 72 72 SER CB C 13 62.705 . . . . . . . . 356 S CB . 53295 1 265 . 1 . 1 72 72 SER N N 15 113.613 . . . . . . . . 356 S N . 53295 1 266 . 1 . 1 73 73 ALA H H 1 7.690 . . . . . . . . 357 A HN . 53295 1 267 . 1 . 1 73 73 ALA CA C 13 54.709 . . . . . . . . 357 A CA . 53295 1 268 . 1 . 1 73 73 ALA CB C 13 17.938 . . . . . . . . 357 A CB . 53295 1 269 . 1 . 1 73 73 ALA N N 15 122.428 . . . . . . . . 357 A N . 53295 1 270 . 1 . 1 74 74 LEU H H 1 8.118 . . . . . . . . 358 L HN . 53295 1 271 . 1 . 1 74 74 LEU CA C 13 58.019 . . . . . . . . 358 L CA . 53295 1 272 . 1 . 1 74 74 LEU CB C 13 41.728 . . . . . . . . 358 L CB . 53295 1 273 . 1 . 1 74 74 LEU N N 15 118.849 . . . . . . . . 358 L N . 53295 1 274 . 1 . 1 75 75 TYR H H 1 8.232 . . . . . . . . 359 Y HN . 53295 1 275 . 1 . 1 75 75 TYR CA C 13 58.476 . . . . . . . . 359 Y CA . 53295 1 276 . 1 . 1 75 75 TYR CB C 13 37.065 . . . . . . . . 359 Y CB . 53295 1 277 . 1 . 1 75 75 TYR N N 15 116.646 . . . . . . . . 359 Y N . 53295 1 278 . 1 . 1 76 76 ASN H H 1 7.359 . . . . . . . . 360 N HN . 53295 1 279 . 1 . 1 76 76 ASN CA C 13 53.416 . . . . . . . . 360 N CA . 53295 1 280 . 1 . 1 76 76 ASN CB C 13 39.156 . . . . . . . . 360 N CB . 53295 1 281 . 1 . 1 76 76 ASN N N 15 114.728 . . . . . . . . 360 N N . 53295 1 282 . 1 . 1 77 77 HIS H H 1 7.791 . . . . . . . . 361 H HN . 53295 1 283 . 1 . 1 77 77 HIS CA C 13 56.190 . . . . . . . . 361 H CA . 53295 1 284 . 1 . 1 77 77 HIS CB C 13 31.409 . . . . . . . . 361 H CB . 53295 1 285 . 1 . 1 77 77 HIS N N 15 117.605 . . . . . . . . 361 H N . 53295 1 286 . 1 . 1 78 78 SER H H 1 8.285 . . . . . . . . 362 S HN . 53295 1 287 . 1 . 1 78 78 SER CA C 13 56.920 . . . . . . . . 362 S CA . 53295 1 288 . 1 . 1 78 78 SER CB C 13 65.394 . . . . . . . . 362 S CB . 53295 1 289 . 1 . 1 78 78 SER N N 15 114.281 . . . . . . . . 362 S N . 53295 1 290 . 1 . 1 79 79 ILE H H 1 8.462 . . . . . . . . 363 I HN . 53295 1 291 . 1 . 1 79 79 ILE CA C 13 62.389 . . . . . . . . 363 I CA . 53295 1 292 . 1 . 1 79 79 ILE CB C 13 36.408 . . . . . . . . 363 I CB . 53295 1 293 . 1 . 1 79 79 ILE N N 15 122.853 . . . . . . . . 363 I N . 53295 1 294 . 1 . 1 80 80 GLY H H 1 8.918 . . . . . . . . 364 G HN . 53295 1 295 . 1 . 1 80 80 GLY CA C 13 44.490 . . . . . . . . 364 G CA . 53295 1 296 . 1 . 1 80 80 GLY N N 15 116.844 . . . . . . . . 364 G N . 53295 1 297 . 1 . 1 81 81 ASP H H 1 7.881 . . . . . . . . 365 D HN . 53295 1 298 . 1 . 1 81 81 ASP CA C 13 54.449 . . . . . . . . 365 D CA . 53295 1 299 . 1 . 1 81 81 ASP CB C 13 41.829 . . . . . . . . 365 D CB . 53295 1 300 . 1 . 1 81 81 ASP N N 15 121.239 . . . . . . . . 365 D N . 53295 1 301 . 1 . 1 82 82 THR H H 1 8.466 . . . . . . . . 366 T HN . 53295 1 302 . 1 . 1 82 82 THR CA C 13 61.985 . . . . . . . . 366 T CA . 53295 1 303 . 1 . 1 82 82 THR CB C 13 70.040 . . . . . . . . 366 T CB . 53295 1 304 . 1 . 1 82 82 THR N N 15 115.489 . . . . . . . . 366 T N . 53295 1 305 . 1 . 1 83 83 ILE H H 1 8.650 . . . . . . . . 367 I HN . 53295 1 306 . 1 . 1 83 83 ILE CA C 13 58.739 . . . . . . . . 367 I CA . 53295 1 307 . 1 . 1 83 83 ILE CB C 13 42.002 . . . . . . . . 367 I CB . 53295 1 308 . 1 . 1 83 83 ILE N N 15 121.642 . . . . . . . . 367 I N . 53295 1 309 . 1 . 1 84 84 LYS H H 1 8.500 . . . . . . . . 368 K HN . 53295 1 310 . 1 . 1 84 84 LYS CA C 13 54.906 . . . . . . . . 368 K CA . 53295 1 311 . 1 . 1 84 84 LYS CB C 13 34.687 . . . . . . . . 368 K CB . 53295 1 312 . 1 . 1 84 84 LYS N N 15 125.200 . . . . . . . . 368 K N . 53295 1 313 . 1 . 1 85 85 ILE H H 1 9.323 . . . . . . . . 369 I HN . 53295 1 314 . 1 . 1 85 85 ILE CA C 13 59.841 . . . . . . . . 369 I CA . 53295 1 315 . 1 . 1 85 85 ILE CB C 13 40.072 . . . . . . . . 369 I CB . 53295 1 316 . 1 . 1 85 85 ILE N N 15 127.979 . . . . . . . . 369 I N . 53295 1 317 . 1 . 1 86 86 THR H H 1 8.818 . . . . . . . . 370 T HN . 53295 1 318 . 1 . 1 86 86 THR CA C 13 62.254 . . . . . . . . 370 T CA . 53295 1 319 . 1 . 1 86 86 THR CB C 13 69.586 . . . . . . . . 370 T CB . 53295 1 320 . 1 . 1 86 86 THR N N 15 126.261 . . . . . . . . 370 T N . 53295 1 321 . 1 . 1 87 87 TYR H H 1 8.902 . . . . . . . . 371 Y HN . 53295 1 322 . 1 . 1 87 87 TYR CA C 13 54.980 . . . . . . . . 371 Y CA . 53295 1 323 . 1 . 1 87 87 TYR CB C 13 41.973 . . . . . . . . 371 Y CB . 53295 1 324 . 1 . 1 87 87 TYR N N 15 124.437 . . . . . . . . 371 Y N . 53295 1 325 . 1 . 1 88 88 TYR H H 1 9.467 . . . . . . . . 372 Y HN . 53295 1 326 . 1 . 1 88 88 TYR CA C 13 57.210 . . . . . . . . 372 Y CA . 53295 1 327 . 1 . 1 88 88 TYR CB C 13 41.652 . . . . . . . . 372 Y CB . 53295 1 328 . 1 . 1 88 88 TYR N N 15 117.408 . . . . . . . . 372 Y N . 53295 1 329 . 1 . 1 89 89 ARG H H 1 8.878 . . . . . . . . 373 R HN . 53295 1 330 . 1 . 1 89 89 ARG CA C 13 55.509 . . . . . . . . 373 R CA . 53295 1 331 . 1 . 1 89 89 ARG CB C 13 34.487 . . . . . . . . 373 R CB . 53295 1 332 . 1 . 1 89 89 ARG N N 15 124.022 . . . . . . . . 373 R N . 53295 1 333 . 1 . 1 90 90 ASN H H 1 9.860 . . . . . . . . 374 N HN . 53295 1 334 . 1 . 1 90 90 ASN CA C 13 54.588 . . . . . . . . 374 N CA . 53295 1 335 . 1 . 1 90 90 ASN CB C 13 37.871 . . . . . . . . 374 N CB . 53295 1 336 . 1 . 1 90 90 ASN N N 15 128.878 . . . . . . . . 374 N N . 53295 1 337 . 1 . 1 91 91 GLY H H 1 9.453 . . . . . . . . 375 G HN . 53295 1 338 . 1 . 1 91 91 GLY CA C 13 46.082 . . . . . . . . 375 G CA . 53295 1 339 . 1 . 1 91 91 GLY N N 15 104.112 . . . . . . . . 375 G N . 53295 1 340 . 1 . 1 92 92 LYS H H 1 7.870 . . . . . . . . 376 K HN . 53295 1 341 . 1 . 1 92 92 LYS CA C 13 54.685 . . . . . . . . 376 K CA . 53295 1 342 . 1 . 1 92 92 LYS CB C 13 35.364 . . . . . . . . 376 K CB . 53295 1 343 . 1 . 1 92 92 LYS N N 15 121.075 . . . . . . . . 376 K N . 53295 1 344 . 1 . 1 93 93 GLU H H 1 8.277 . . . . . . . . 377 E HN . 53295 1 345 . 1 . 1 93 93 GLU CA C 13 56.148 . . . . . . . . 377 E CA . 53295 1 346 . 1 . 1 93 93 GLU CB C 13 30.635 . . . . . . . . 377 E CB . 53295 1 347 . 1 . 1 93 93 GLU N N 15 125.442 . . . . . . . . 377 E N . 53295 1 348 . 1 . 1 94 94 GLU H H 1 9.079 . . . . . . . . 378 E HN . 53295 1 349 . 1 . 1 94 94 GLU CA C 13 54.586 . . . . . . . . 378 E CA . 53295 1 350 . 1 . 1 94 94 GLU CB C 13 33.232 . . . . . . . . 378 E CB . 53295 1 351 . 1 . 1 94 94 GLU N N 15 129.389 . . . . . . . . 378 E N . 53295 1 352 . 1 . 1 95 95 THR H H 1 7.919 . . . . . . . . 379 T HN . 53295 1 353 . 1 . 1 95 95 THR CA C 13 60.326 . . . . . . . . 379 T CA . 53295 1 354 . 1 . 1 95 95 THR CB C 13 72.531 . . . . . . . . 379 T CB . 53295 1 355 . 1 . 1 95 95 THR N N 15 109.017 . . . . . . . . 379 T N . 53295 1 356 . 1 . 1 96 96 THR H H 1 9.031 . . . . . . . . 380 T HN . 53295 1 357 . 1 . 1 96 96 THR CA C 13 60.407 . . . . . . . . 380 T CA . 53295 1 358 . 1 . 1 96 96 THR CB C 13 70.284 . . . . . . . . 380 T CB . 53295 1 359 . 1 . 1 96 96 THR N N 15 118.177 . . . . . . . . 380 T N . 53295 1 360 . 1 . 1 97 97 SER H H 1 8.156 . . . . . . . . 381 S HN . 53295 1 361 . 1 . 1 97 97 SER CA C 13 57.245 . . . . . . . . 381 S CA . 53295 1 362 . 1 . 1 97 97 SER CB C 13 64.327 . . . . . . . . 381 S CB . 53295 1 363 . 1 . 1 97 97 SER N N 15 122.217 . . . . . . . . 381 S N . 53295 1 364 . 1 . 1 98 98 ILE H H 1 8.840 . . . . . . . . 382 I HN . 53295 1 365 . 1 . 1 98 98 ILE CA C 13 59.980 . . . . . . . . 382 I CA . 53295 1 366 . 1 . 1 98 98 ILE CB C 13 41.772 . . . . . . . . 382 I CB . 53295 1 367 . 1 . 1 98 98 ILE N N 15 124.032 . . . . . . . . 382 I N . 53295 1 368 . 1 . 1 99 99 LYS H H 1 8.520 . . . . . . . . 383 K HN . 53295 1 369 . 1 . 1 99 99 LYS CA C 13 55.447 . . . . . . . . 383 K CA . 53295 1 370 . 1 . 1 99 99 LYS CB C 13 32.535 . . . . . . . . 383 K CB . 53295 1 371 . 1 . 1 99 99 LYS N N 15 128.442 . . . . . . . . 383 K N . 53295 1 372 . 1 . 1 100 100 LEU H H 1 8.949 . . . . . . . . 384 L HN . 53295 1 373 . 1 . 1 100 100 LEU CA C 13 53.456 . . . . . . . . 384 L CA . 53295 1 374 . 1 . 1 100 100 LEU CB C 13 39.216 . . . . . . . . 384 L CB . 53295 1 375 . 1 . 1 100 100 LEU N N 15 128.125 . . . . . . . . 384 L N . 53295 1 376 . 1 . 1 101 101 ASN H H 1 7.843 . . . . . . . . 385 N HN . 53295 1 377 . 1 . 1 101 101 ASN CA C 13 52.902 . . . . . . . . 385 N CA . 53295 1 378 . 1 . 1 101 101 ASN CB C 13 39.067 . . . . . . . . 385 N CB . 53295 1 379 . 1 . 1 101 101 ASN N N 15 120.734 . . . . . . . . 385 N N . 53295 1 380 . 1 . 1 102 102 LYS H H 1 7.760 . . . . . . . . 386 K HN . 53295 1 381 . 1 . 1 102 102 LYS CA C 13 54.719 . . . . . . . . 386 K CA . 53295 1 382 . 1 . 1 102 102 LYS CB C 13 36.362 . . . . . . . . 386 K CB . 53295 1 383 . 1 . 1 102 102 LYS N N 15 117.592 . . . . . . . . 386 K N . 53295 1 384 . 1 . 1 103 103 SER H H 1 8.817 . . . . . . . . 387 S HN . 53295 1 385 . 1 . 1 103 103 SER CA C 13 57.269 . . . . . . . . 387 S CA . 53295 1 386 . 1 . 1 103 103 SER CB C 13 65.597 . . . . . . . . 387 S CB . 53295 1 387 . 1 . 1 103 103 SER N N 15 117.855 . . . . . . . . 387 S N . 53295 1 388 . 1 . 1 104 104 SER H H 1 8.595 . . . . . . . . 388 S HN . 53295 1 389 . 1 . 1 104 104 SER CA C 13 59.232 . . . . . . . . 388 S CA . 53295 1 390 . 1 . 1 104 104 SER CB C 13 63.788 . . . . . . . . 388 S CB . 53295 1 391 . 1 . 1 104 104 SER N N 15 116.196 . . . . . . . . 388 S N . 53295 1 392 . 1 . 1 105 105 GLY H H 1 8.424 . . . . . . . . 389 G HN . 53295 1 393 . 1 . 1 105 105 GLY CA C 13 45.524 . . . . . . . . 389 G CA . 53295 1 394 . 1 . 1 105 105 GLY N N 15 110.830 . . . . . . . . 389 G N . 53295 1 395 . 1 . 1 106 106 ASP H H 1 8.059 . . . . . . . . 390 D HN . 53295 1 396 . 1 . 1 106 106 ASP CA C 13 54.714 . . . . . . . . 390 D CA . 53295 1 397 . 1 . 1 106 106 ASP CB C 13 41.495 . . . . . . . . 390 D CB . 53295 1 398 . 1 . 1 106 106 ASP N N 15 120.249 . . . . . . . . 390 D N . 53295 1 399 . 1 . 1 107 107 LEU H H 1 8.009 . . . . . . . . 391 L HN . 53295 1 400 . 1 . 1 107 107 LEU CA C 13 55.345 . . . . . . . . 391 L CA . 53295 1 401 . 1 . 1 107 107 LEU CB C 13 42.554 . . . . . . . . 391 L CB . 53295 1 402 . 1 . 1 107 107 LEU N N 15 121.332 . . . . . . . . 391 L N . 53295 1 403 . 1 . 1 108 108 GLU H H 1 8.283 . . . . . . . . 392 E HN . 53295 1 404 . 1 . 1 108 108 GLU CA C 13 56.535 . . . . . . . . 392 E CA . 53295 1 405 . 1 . 1 108 108 GLU CB C 13 30.499 . . . . . . . . 392 E CB . 53295 1 406 . 1 . 1 108 108 GLU N N 15 121.564 . . . . . . . . 392 E N . 53295 1 407 . 1 . 1 109 109 SER H H 1 7.853 . . . . . . . . 393 S HN . 53295 1 408 . 1 . 1 109 109 SER CA C 13 60.002 . . . . . . . . 393 S CA . 53295 1 409 . 1 . 1 109 109 SER CB C 13 65.050 . . . . . . . . 393 S CB . 53295 1 410 . 1 . 1 109 109 SER N N 15 121.971 . . . . . . . . 393 S N . 53295 1 stop_ save_