data_50450 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 50450 _Entry.Title ; 1H, 13C and 15N backbone resonance assignments for isolated PDZ1 domain of the DegP serine protease from E. coli ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2020-09-01 _Entry.Accession_date 2020-09-01 _Entry.Last_release_date 2020-09-01 _Entry.Original_release_date 2020-09-01 _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 '1H, 13C and 15N backbone resonance assignments for isolated PDZ1 domain of the DegP serine protease from E. coli' _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 Darius Sulskis . . . 0000-0002-6925-4469 50450 2 Johannes Thoma . . . 0000-0003-3584-8274 50450 3 Bjorn Burmann . M. . 0000-0002-3135-7964 50450 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'Department of Chemistry and Molecular Biology, University of Gothenburg' . 50450 2 . 'Wallenberg Centre for Molecular and Translational Medicine, University of Gothenburg' . 50450 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 50450 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 217 50450 '15N chemical shifts' 76 50450 '1H chemical shifts' 76 50450 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2021-12-09 2020-09-02 update BMRB 'update entry citation' 50450 1 . . 2021-10-15 2020-09-02 original author 'original release' 50450 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 50451 'PDZ2 domain of DegP' 50450 BMRB 50452 'PDZ1-PDZ2 domains of DegP, 25C' 50450 BMRB 50453 'PDZ1-PDZ2 domains of DegP, 50C' 50450 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 50450 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 34878848 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Structural basis of DegP protease temperature-dependent activation ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Sci. Adv.' _Citation.Journal_name_full 'Science Advances' _Citation.Journal_volume 7 _Citation.Journal_issue 50 _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 eabj1816 _Citation.Page_last eabj1816 _Citation.Year 2021 _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 Darius Sulskis . . . . 50450 1 2 Johannes Thoma . . . . 50450 1 3 Bjorn Burmann . M. . . 50450 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID DegP 50450 1 'E. coli' 50450 1 HtrA 50450 1 PDZ1 50450 1 'serine protease' 50450 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 50450 _Assembly.ID 1 _Assembly.Name 'PDZ1 domain of DegP' _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 9860 _Assembly.Enzyme_commission_number . _Assembly.Details 'Regulatory PDZ1 domain of DegP serine protease' _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 PDZ1 1 $entity_1 . . yes native no no . 'regulatory domain' . 50450 1 stop_ loop_ _Assembly_db_link.Author_supplied _Assembly_db_link.Database_code _Assembly_db_link.Accession_code _Assembly_db_link.Entry_mol_code _Assembly_db_link.Entry_mol_name _Assembly_db_link.Entry_experimental_method _Assembly_db_link.Entry_structure_resolution _Assembly_db_link.Entry_relation_type _Assembly_db_link.Entry_details _Assembly_db_link.Entry_ID _Assembly_db_link.Assembly_ID yes PDB 1KY9 . . X-ray 2.8 'Structure of full-lenght DegP' . 50450 1 yes PDB 3CS0 . . Cryo-Em . . . 50450 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 50450 _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 ; KRGELGIMGTELNSELAKAM KVDAQRGAFVSQVLPNSSAA KAGIKAGDVITSLNGKPISS FAALRAQVGTMPVGSKLTLG LLRDGKQVNVNLEL ; _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 94 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment PDZ1 _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 9680 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 yes UNP P0C0V0 . DegP . . . . . . . . . . . . . . 50450 1 stop_ loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'Serine protease; heat shock protein' 50450 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 261 LYS . 50450 1 2 262 ARG . 50450 1 3 263 GLY . 50450 1 4 264 GLU . 50450 1 5 265 LEU . 50450 1 6 266 GLY . 50450 1 7 267 ILE . 50450 1 8 268 MET . 50450 1 9 269 GLY . 50450 1 10 270 THR . 50450 1 11 271 GLU . 50450 1 12 272 LEU . 50450 1 13 273 ASN . 50450 1 14 274 SER . 50450 1 15 275 GLU . 50450 1 16 276 LEU . 50450 1 17 277 ALA . 50450 1 18 278 LYS . 50450 1 19 279 ALA . 50450 1 20 280 MET . 50450 1 21 281 LYS . 50450 1 22 282 VAL . 50450 1 23 283 ASP . 50450 1 24 284 ALA . 50450 1 25 285 GLN . 50450 1 26 286 ARG . 50450 1 27 287 GLY . 50450 1 28 288 ALA . 50450 1 29 289 PHE . 50450 1 30 290 VAL . 50450 1 31 291 SER . 50450 1 32 292 GLN . 50450 1 33 293 VAL . 50450 1 34 294 LEU . 50450 1 35 295 PRO . 50450 1 36 296 ASN . 50450 1 37 297 SER . 50450 1 38 298 SER . 50450 1 39 299 ALA . 50450 1 40 300 ALA . 50450 1 41 301 LYS . 50450 1 42 302 ALA . 50450 1 43 303 GLY . 50450 1 44 304 ILE . 50450 1 45 305 LYS . 50450 1 46 306 ALA . 50450 1 47 307 GLY . 50450 1 48 308 ASP . 50450 1 49 309 VAL . 50450 1 50 310 ILE . 50450 1 51 311 THR . 50450 1 52 312 SER . 50450 1 53 313 LEU . 50450 1 54 314 ASN . 50450 1 55 315 GLY . 50450 1 56 316 LYS . 50450 1 57 317 PRO . 50450 1 58 318 ILE . 50450 1 59 319 SER . 50450 1 60 320 SER . 50450 1 61 321 PHE . 50450 1 62 322 ALA . 50450 1 63 323 ALA . 50450 1 64 324 LEU . 50450 1 65 325 ARG . 50450 1 66 326 ALA . 50450 1 67 327 GLN . 50450 1 68 328 VAL . 50450 1 69 329 GLY . 50450 1 70 330 THR . 50450 1 71 331 MET . 50450 1 72 332 PRO . 50450 1 73 333 VAL . 50450 1 74 334 GLY . 50450 1 75 335 SER . 50450 1 76 336 LYS . 50450 1 77 337 LEU . 50450 1 78 338 THR . 50450 1 79 339 LEU . 50450 1 80 340 GLY . 50450 1 81 341 LEU . 50450 1 82 342 LEU . 50450 1 83 343 ARG . 50450 1 84 344 ASP . 50450 1 85 345 GLY . 50450 1 86 346 LYS . 50450 1 87 347 GLN . 50450 1 88 348 VAL . 50450 1 89 349 ASN . 50450 1 90 350 VAL . 50450 1 91 351 ASN . 50450 1 92 352 LEU . 50450 1 93 353 GLU . 50450 1 94 354 LEU . 50450 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 50450 1 . ARG 2 2 50450 1 . GLY 3 3 50450 1 . GLU 4 4 50450 1 . LEU 5 5 50450 1 . GLY 6 6 50450 1 . ILE 7 7 50450 1 . MET 8 8 50450 1 . GLY 9 9 50450 1 . THR 10 10 50450 1 . GLU 11 11 50450 1 . LEU 12 12 50450 1 . ASN 13 13 50450 1 . SER 14 14 50450 1 . GLU 15 15 50450 1 . LEU 16 16 50450 1 . ALA 17 17 50450 1 . LYS 18 18 50450 1 . ALA 19 19 50450 1 . MET 20 20 50450 1 . LYS 21 21 50450 1 . VAL 22 22 50450 1 . ASP 23 23 50450 1 . ALA 24 24 50450 1 . GLN 25 25 50450 1 . ARG 26 26 50450 1 . GLY 27 27 50450 1 . ALA 28 28 50450 1 . PHE 29 29 50450 1 . VAL 30 30 50450 1 . SER 31 31 50450 1 . GLN 32 32 50450 1 . VAL 33 33 50450 1 . LEU 34 34 50450 1 . PRO 35 35 50450 1 . ASN 36 36 50450 1 . SER 37 37 50450 1 . SER 38 38 50450 1 . ALA 39 39 50450 1 . ALA 40 40 50450 1 . LYS 41 41 50450 1 . ALA 42 42 50450 1 . GLY 43 43 50450 1 . ILE 44 44 50450 1 . LYS 45 45 50450 1 . ALA 46 46 50450 1 . GLY 47 47 50450 1 . ASP 48 48 50450 1 . VAL 49 49 50450 1 . ILE 50 50 50450 1 . THR 51 51 50450 1 . SER 52 52 50450 1 . LEU 53 53 50450 1 . ASN 54 54 50450 1 . GLY 55 55 50450 1 . LYS 56 56 50450 1 . PRO 57 57 50450 1 . ILE 58 58 50450 1 . SER 59 59 50450 1 . SER 60 60 50450 1 . PHE 61 61 50450 1 . ALA 62 62 50450 1 . ALA 63 63 50450 1 . LEU 64 64 50450 1 . ARG 65 65 50450 1 . ALA 66 66 50450 1 . GLN 67 67 50450 1 . VAL 68 68 50450 1 . GLY 69 69 50450 1 . THR 70 70 50450 1 . MET 71 71 50450 1 . PRO 72 72 50450 1 . VAL 73 73 50450 1 . GLY 74 74 50450 1 . SER 75 75 50450 1 . LYS 76 76 50450 1 . LEU 77 77 50450 1 . THR 78 78 50450 1 . LEU 79 79 50450 1 . GLY 80 80 50450 1 . LEU 81 81 50450 1 . LEU 82 82 50450 1 . ARG 83 83 50450 1 . ASP 84 84 50450 1 . GLY 85 85 50450 1 . LYS 86 86 50450 1 . GLN 87 87 50450 1 . VAL 88 88 50450 1 . ASN 89 89 50450 1 . VAL 90 90 50450 1 . ASN 91 91 50450 1 . LEU 92 92 50450 1 . GLU 93 93 50450 1 . LEU 94 94 50450 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 50450 _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 . 562 organism . 'Escherichia coli' 'E. coli' . . Bacteria . Escherichia coli K12 . . . . . . . . . . degP . 50450 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 50450 _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 'BL21 (DE3)' . . plasmid . . pET28a(+) . . . 50450 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 50450 _Sample.ID 1 _Sample.Name PDZ1 _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 'PDZ1 domain of DegP' '[U-100% 13C; U-100% 15N]' . . 1 $entity_1 . . 665 . . uM . . . . 50450 1 2 D2O '[U-100% 2H]' . . . . . . 10 . . % . . . . 50450 1 3 H2O 'natural abundance' . . . . . . 90 . . % . . . . 50450 1 4 'potassium phosphate' 'natural abundance' . . . . . . 25 . . mM . . . . 50450 1 5 EDTA 'natural abundance' . . . . . . 1 . . mM . . . . 50450 1 6 TCEP 'natural abundance' . . . . . . 1 . . mM . . . . 50450 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 50450 _Sample_condition_list.ID 1 _Sample_condition_list.Name 'High temp conditions' _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' 25 . mM 50450 1 pH 7.0 . pH 50450 1 pressure 1 . atm 50450 1 temperature 323 . K 50450 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 50450 _Software.ID 1 _Software.Type . _Software.Name TOPSPIN _Software.Version 3.5 _Software.DOI . _Software.Details "Bruker's TopSpin(tm) software package for NMR data analysis and the acquisition and processing of NMR spectra." loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 50450 1 'data analysis' . 50450 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 50450 _Software.ID 2 _Software.Type . _Software.Name CARA _Software.Version 1.9.1.7 _Software.DOI . _Software.Details ; CARA is an application for the analysis of NMR spectra and computer aided resonance assignment developed in the group of Prof. Dr. Kurt Wuthrich at the Institute of Molecular Biology and Biophysics, ETH Zurich. ; loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 50450 2 'chemical shift calculation' . 50450 2 'data analysis' . 50450 2 'peak picking' . 50450 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 50450 _Software.ID 3 _Software.Type . _Software.Name qMDD _Software.Version 3.2 _Software.DOI . _Software.Details ; qMDD is a Graphical User Interface for MDDNMR software written in Python and uses PySide as a bindings for the Qt cross-platform application and UI framework. ; loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 50450 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 50450 _Software.ID 4 _Software.Type . _Software.Name NMRPipe _Software.Version 9.6 _Software.DOI . _Software.Details ; NMRPipe is an extensive software system for processing, analyzing, and exploiting multidimensional NMR spectroscopic data. ; loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 50450 4 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 50450 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 800#2 _NMR_spectrometer.Details 'Oxford 800 magnet, Bruker Avance III HD spectrometer' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ ############################# # NMR applied experiments # ############################# save_experiment_list_1 _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list_1 _Experiment_list.Entry_ID 50450 _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 TROSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50450 1 2 '3D HNCA' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50450 1 3 '3D HNCO' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50450 1 4 '3D HNCACB' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50450 1 5 '3D CBCA(CO)NH' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50450 1 6 '3D HN(CA)CO' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50450 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 50450 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name DSS _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 . . . . . 50450 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 50450 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 50450 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 50450 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name PDZ1_assign _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 TROSY' . . . 50450 1 2 '3D HNCA' . . . 50450 1 3 '3D HNCO' . . . 50450 1 4 '3D HNCACB' . . . 50450 1 5 '3D CBCA(CO)NH' . . . 50450 1 6 '3D HN(CA)CO' . . . 50450 1 stop_ loop_ _Systematic_chem_shift_offset.Type _Systematic_chem_shift_offset.Atom_type _Systematic_chem_shift_offset.Atom_isotope_number _Systematic_chem_shift_offset.Val _Systematic_chem_shift_offset.Val_err _Systematic_chem_shift_offset.Entry_ID _Systematic_chem_shift_offset.Assigned_chem_shift_list_ID 'TROSY offset' 'all nitrogens' 15 45 . 50450 1 'TROSY offset' 'all 1H' 1 45 . 50450 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 . . 50450 1 2 $software_2 . . 50450 1 3 $software_3 . . 50450 1 4 $software_4 . . 50450 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 4 4 GLU H H 1 8.417 0.020 . 1 . . . . . 264 GLU H . 50450 1 2 . 1 . 1 4 4 GLU C C 13 176.293 0.3 . 1 . . . . . 264 GLU C . 50450 1 3 . 1 . 1 4 4 GLU CA C 13 55.244 0.3 . 1 . . . . . 264 GLU CA . 50450 1 4 . 1 . 1 4 4 GLU CB C 13 31.749 0.3 . 1 . . . . . 264 GLU CB . 50450 1 5 . 1 . 1 4 4 GLU N N 15 122.791 0.3 . 1 . . . . . 264 GLU N . 50450 1 6 . 1 . 1 6 6 GLY H H 1 8.898 0.020 . 1 . . . . . 266 GLY H . 50450 1 7 . 1 . 1 6 6 GLY C C 13 173.612 0.3 . 1 . . . . . 266 GLY C . 50450 1 8 . 1 . 1 6 6 GLY CA C 13 46.085 0.3 . 1 . . . . . 266 GLY CA . 50450 1 9 . 1 . 1 6 6 GLY N N 15 105.418 0.3 . 1 . . . . . 266 GLY N . 50450 1 10 . 1 . 1 7 7 ILE H H 1 7.412 0.020 . 1 . . . . . 267 ILE H . 50450 1 11 . 1 . 1 7 7 ILE C C 13 175.358 0.3 . 1 . . . . . 267 ILE C . 50450 1 12 . 1 . 1 7 7 ILE CA C 13 59.929 0.3 . 1 . . . . . 267 ILE CA . 50450 1 13 . 1 . 1 7 7 ILE CB C 13 41.372 0.3 . 1 . . . . . 267 ILE CB . 50450 1 14 . 1 . 1 7 7 ILE N N 15 114.599 0.3 . 1 . . . . . 267 ILE N . 50450 1 15 . 1 . 1 8 8 MET H H 1 8.733 0.020 . 1 . . . . . 268 MET H . 50450 1 16 . 1 . 1 8 8 MET C C 13 175.107 0.3 . 1 . . . . . 268 MET C . 50450 1 17 . 1 . 1 8 8 MET CA C 13 54.285 0.3 . 1 . . . . . 268 MET CA . 50450 1 18 . 1 . 1 8 8 MET CB C 13 33.618 0.3 . 1 . . . . . 268 MET CB . 50450 1 19 . 1 . 1 8 8 MET N N 15 126.420 0.3 . 1 . . . . . 268 MET N . 50450 1 20 . 1 . 1 9 9 GLY H H 1 7.651 0.020 . 1 . . . . . 269 GLY H . 50450 1 21 . 1 . 1 9 9 GLY C C 13 172.114 0.3 . 1 . . . . . 269 GLY C . 50450 1 22 . 1 . 1 9 9 GLY CA C 13 44.941 0.3 . 1 . . . . . 269 GLY CA . 50450 1 23 . 1 . 1 9 9 GLY N N 15 112.895 0.3 . 1 . . . . . 269 GLY N . 50450 1 24 . 1 . 1 10 10 THR H H 1 8.791 0.020 . 1 . . . . . 270 THR H . 50450 1 25 . 1 . 1 10 10 THR C C 13 173.318 0.3 . 1 . . . . . 270 THR C . 50450 1 26 . 1 . 1 10 10 THR CA C 13 60.044 0.3 . 1 . . . . . 270 THR CA . 50450 1 27 . 1 . 1 10 10 THR CB C 13 71.248 0.3 . 1 . . . . . 270 THR CB . 50450 1 28 . 1 . 1 10 10 THR N N 15 114.601 0.3 . 1 . . . . . 270 THR N . 50450 1 29 . 1 . 1 12 12 LEU H H 1 9.007 0.020 . 1 . . . . . 272 LEU H . 50450 1 30 . 1 . 1 12 12 LEU C C 13 175.541 0.3 . 1 . . . . . 272 LEU C . 50450 1 31 . 1 . 1 12 12 LEU CA C 13 55.772 0.3 . 1 . . . . . 272 LEU CA . 50450 1 32 . 1 . 1 12 12 LEU CB C 13 42.389 0.3 . 1 . . . . . 272 LEU CB . 50450 1 33 . 1 . 1 12 12 LEU N N 15 125.631 0.3 . 1 . . . . . 272 LEU N . 50450 1 34 . 1 . 1 13 13 ASN H H 1 7.520 0.020 . 1 . . . . . 273 ASN H . 50450 1 35 . 1 . 1 13 13 ASN C C 13 175.424 0.3 . 1 . . . . . 273 ASN C . 50450 1 36 . 1 . 1 13 13 ASN CA C 13 52.187 0.3 . 1 . . . . . 273 ASN CA . 50450 1 37 . 1 . 1 13 13 ASN CB C 13 39.261 0.3 . 1 . . . . . 273 ASN CB . 50450 1 38 . 1 . 1 13 13 ASN N N 15 120.303 0.3 . 1 . . . . . 273 ASN N . 50450 1 39 . 1 . 1 16 16 LEU H H 1 8.336 0.020 . 1 . . . . . 276 LEU H . 50450 1 40 . 1 . 1 16 16 LEU C C 13 178.333 0.3 . 1 . . . . . 276 LEU C . 50450 1 41 . 1 . 1 16 16 LEU CA C 13 57.412 0.3 . 1 . . . . . 276 LEU CA . 50450 1 42 . 1 . 1 16 16 LEU CB C 13 42.655 0.3 . 1 . . . . . 276 LEU CB . 50450 1 43 . 1 . 1 16 16 LEU N N 15 124.278 0.3 . 1 . . . . . 276 LEU N . 50450 1 44 . 1 . 1 17 17 ALA H H 1 8.235 0.020 . 1 . . . . . 277 ALA H . 50450 1 45 . 1 . 1 17 17 ALA C C 13 179.787 0.3 . 1 . . . . . 277 ALA C . 50450 1 46 . 1 . 1 17 17 ALA CA C 13 55.315 0.3 . 1 . . . . . 277 ALA CA . 50450 1 47 . 1 . 1 17 17 ALA CB C 13 18.043 0.3 . 1 . . . . . 277 ALA CB . 50450 1 48 . 1 . 1 17 17 ALA N N 15 122.983 0.3 . 1 . . . . . 277 ALA N . 50450 1 49 . 1 . 1 18 18 LYS H H 1 7.913 0.020 . 1 . . . . . 278 LYS H . 50450 1 50 . 1 . 1 18 18 LYS C C 13 179.811 0.3 . 1 . . . . . 278 LYS C . 50450 1 51 . 1 . 1 18 18 LYS CA C 13 59.052 0.3 . 1 . . . . . 278 LYS CA . 50450 1 52 . 1 . 1 18 18 LYS CB C 13 32.402 0.3 . 1 . . . . . 278 LYS CB . 50450 1 53 . 1 . 1 18 18 LYS N N 15 119.206 0.3 . 1 . . . . . 278 LYS N . 50450 1 54 . 1 . 1 19 19 ALA H H 1 8.036 0.020 . 1 . . . . . 279 ALA H . 50450 1 55 . 1 . 1 19 19 ALA C C 13 179.252 0.3 . 1 . . . . . 279 ALA C . 50450 1 56 . 1 . 1 19 19 ALA CA C 13 54.781 0.3 . 1 . . . . . 279 ALA CA . 50450 1 57 . 1 . 1 19 19 ALA CB C 13 18.370 0.3 . 1 . . . . . 279 ALA CB . 50450 1 58 . 1 . 1 19 19 ALA N N 15 124.864 0.3 . 1 . . . . . 279 ALA N . 50450 1 59 . 1 . 1 20 20 MET H H 1 8.088 0.020 . 1 . . . . . 280 MET H . 50450 1 60 . 1 . 1 20 20 MET C C 13 175.139 0.3 . 1 . . . . . 280 MET C . 50450 1 61 . 1 . 1 20 20 MET CA C 13 55.238 0.3 . 1 . . . . . 280 MET CA . 50450 1 62 . 1 . 1 20 20 MET CB C 13 33.051 0.3 . 1 . . . . . 280 MET CB . 50450 1 63 . 1 . 1 20 20 MET N N 15 116.991 0.3 . 1 . . . . . 280 MET N . 50450 1 64 . 1 . 1 21 21 LYS H H 1 8.085 0.020 . 1 . . . . . 281 LYS H . 50450 1 65 . 1 . 1 21 21 LYS C C 13 175.875 0.3 . 1 . . . . . 281 LYS C . 50450 1 66 . 1 . 1 21 21 LYS CA C 13 57.298 0.3 . 1 . . . . . 281 LYS CA . 50450 1 67 . 1 . 1 21 21 LYS CB C 13 29.284 0.3 . 1 . . . . . 281 LYS CB . 50450 1 68 . 1 . 1 21 21 LYS N N 15 119.386 0.3 . 1 . . . . . 281 LYS N . 50450 1 69 . 1 . 1 22 22 VAL H H 1 8.146 0.020 . 1 . . . . . 282 VAL H . 50450 1 70 . 1 . 1 22 22 VAL C C 13 175.641 0.3 . 1 . . . . . 282 VAL C . 50450 1 71 . 1 . 1 22 22 VAL CA C 13 61.150 0.3 . 1 . . . . . 282 VAL CA . 50450 1 72 . 1 . 1 22 22 VAL CB C 13 33.535 0.3 . 1 . . . . . 282 VAL CB . 50450 1 73 . 1 . 1 22 22 VAL N N 15 118.619 0.3 . 1 . . . . . 282 VAL N . 50450 1 74 . 1 . 1 23 23 ASP H H 1 8.667 0.020 . 1 . . . . . 283 ASP H . 50450 1 75 . 1 . 1 23 23 ASP C C 13 175.574 0.3 . 1 . . . . . 283 ASP C . 50450 1 76 . 1 . 1 23 23 ASP CA C 13 54.361 0.3 . 1 . . . . . 283 ASP CA . 50450 1 77 . 1 . 1 23 23 ASP CB C 13 40.838 0.3 . 1 . . . . . 283 ASP CB . 50450 1 78 . 1 . 1 23 23 ASP N N 15 126.786 0.3 . 1 . . . . . 283 ASP N . 50450 1 79 . 1 . 1 24 24 ALA H H 1 7.763 0.020 . 1 . . . . . 284 ALA H . 50450 1 80 . 1 . 1 24 24 ALA C C 13 176.310 0.3 . 1 . . . . . 284 ALA C . 50450 1 81 . 1 . 1 24 24 ALA CA C 13 52.492 0.3 . 1 . . . . . 284 ALA CA . 50450 1 82 . 1 . 1 24 24 ALA CB C 13 19.970 0.3 . 1 . . . . . 284 ALA CB . 50450 1 83 . 1 . 1 24 24 ALA N N 15 124.789 0.3 . 1 . . . . . 284 ALA N . 50450 1 84 . 1 . 1 26 26 ARG H H 1 7.796 0.020 . 1 . . . . . 286 ARG H . 50450 1 85 . 1 . 1 26 26 ARG C C 13 174.304 0.3 . 1 . . . . . 286 ARG C . 50450 1 86 . 1 . 1 26 26 ARG CA C 13 55.048 0.3 . 1 . . . . . 286 ARG CA . 50450 1 87 . 1 . 1 26 26 ARG CB C 13 32.422 0.3 . 1 . . . . . 286 ARG CB . 50450 1 88 . 1 . 1 26 26 ARG N N 15 119.135 0.3 . 1 . . . . . 286 ARG N . 50450 1 89 . 1 . 1 27 27 GLY H H 1 7.940 0.020 . 1 . . . . . 287 GLY H . 50450 1 90 . 1 . 1 27 27 GLY C C 13 171.144 0.3 . 1 . . . . . 287 GLY C . 50450 1 91 . 1 . 1 27 27 GLY CA C 13 44.445 0.3 . 1 . . . . . 287 GLY CA . 50450 1 92 . 1 . 1 27 27 GLY N N 15 109.217 0.3 . 1 . . . . . 287 GLY N . 50450 1 93 . 1 . 1 28 28 ALA H H 1 8.801 0.020 . 1 . . . . . 288 ALA H . 50450 1 94 . 1 . 1 28 28 ALA C C 13 174.905 0.3 . 1 . . . . . 288 ALA C . 50450 1 95 . 1 . 1 28 28 ALA CA C 13 50.585 0.3 . 1 . . . . . 288 ALA CA . 50450 1 96 . 1 . 1 28 28 ALA CB C 13 21.100 0.3 . 1 . . . . . 288 ALA CB . 50450 1 97 . 1 . 1 28 28 ALA N N 15 123.617 0.3 . 1 . . . . . 288 ALA N . 50450 1 98 . 1 . 1 29 29 PHE H H 1 8.950 0.020 . 1 . . . . . 289 PHE H . 50450 1 99 . 1 . 1 29 29 PHE C C 13 173.785 0.3 . 1 . . . . . 289 PHE C . 50450 1 100 . 1 . 1 29 29 PHE CA C 13 58.175 0.3 . 1 . . . . . 289 PHE CA . 50450 1 101 . 1 . 1 29 29 PHE CB C 13 40.245 0.3 . 1 . . . . . 289 PHE CB . 50450 1 102 . 1 . 1 29 29 PHE N N 15 128.041 0.3 . 1 . . . . . 289 PHE N . 50450 1 103 . 1 . 1 30 30 VAL H H 1 8.387 0.020 . 1 . . . . . 290 VAL H . 50450 1 104 . 1 . 1 30 30 VAL C C 13 173.869 0.3 . 1 . . . . . 290 VAL C . 50450 1 105 . 1 . 1 30 30 VAL CA C 13 62.866 0.3 . 1 . . . . . 290 VAL CA . 50450 1 106 . 1 . 1 30 30 VAL CB C 13 30.869 0.3 . 1 . . . . . 290 VAL CB . 50450 1 107 . 1 . 1 30 30 VAL N N 15 130.309 0.3 . 1 . . . . . 290 VAL N . 50450 1 108 . 1 . 1 31 31 SER H H 1 9.013 0.020 . 1 . . . . . 291 SER H . 50450 1 109 . 1 . 1 31 31 SER C C 13 174.922 0.3 . 1 . . . . . 291 SER C . 50450 1 110 . 1 . 1 31 31 SER CA C 13 59.586 0.3 . 1 . . . . . 291 SER CA . 50450 1 111 . 1 . 1 31 31 SER CB C 13 64.223 0.3 . 1 . . . . . 291 SER CB . 50450 1 112 . 1 . 1 31 31 SER N N 15 126.525 0.3 . 1 . . . . . 291 SER N . 50450 1 113 . 1 . 1 32 32 GLN H H 1 7.843 0.020 . 1 . . . . . 292 GLN H . 50450 1 114 . 1 . 1 32 32 GLN CA C 13 55.734 0.3 . 1 . . . . . 292 GLN CA . 50450 1 115 . 1 . 1 32 32 GLN CB C 13 33.014 0.3 . 1 . . . . . 292 GLN CB . 50450 1 116 . 1 . 1 32 32 GLN N N 15 120.674 0.3 . 1 . . . . . 292 GLN N . 50450 1 117 . 1 . 1 33 33 VAL H H 1 8.804 0.020 . 1 . . . . . 293 VAL H . 50450 1 118 . 1 . 1 33 33 VAL C C 13 175.975 0.3 . 1 . . . . . 293 VAL C . 50450 1 119 . 1 . 1 33 33 VAL CA C 13 60.893 0.3 . 1 . . . . . 293 VAL CA . 50450 1 120 . 1 . 1 33 33 VAL CB C 13 33.913 0.3 . 1 . . . . . 293 VAL CB . 50450 1 121 . 1 . 1 33 33 VAL N N 15 125.499 0.3 . 1 . . . . . 293 VAL N . 50450 1 122 . 1 . 1 34 34 LEU H H 1 9.110 0.020 . 1 . . . . . 294 LEU H . 50450 1 123 . 1 . 1 34 34 LEU C C 13 175.634 0.3 . 1 . . . . . 294 LEU C . 50450 1 124 . 1 . 1 34 34 LEU CA C 13 53.446 0.3 . 1 . . . . . 294 LEU CA . 50450 1 125 . 1 . 1 34 34 LEU CB C 13 40.490 0.3 . 1 . . . . . 294 LEU CB . 50450 1 126 . 1 . 1 34 34 LEU N N 15 132.063 0.3 . 1 . . . . . 294 LEU N . 50450 1 127 . 1 . 1 39 39 ALA H H 1 8.462 0.020 . 1 . . . . . 299 ALA H . 50450 1 128 . 1 . 1 39 39 ALA C C 13 178.249 0.3 . 1 . . . . . 299 ALA C . 50450 1 129 . 1 . 1 39 39 ALA CA C 13 55.543 0.3 . 1 . . . . . 299 ALA CA . 50450 1 130 . 1 . 1 39 39 ALA CB C 13 19.621 0.3 . 1 . . . . . 299 ALA CB . 50450 1 131 . 1 . 1 39 39 ALA N N 15 123.885 0.3 . 1 . . . . . 299 ALA N . 50450 1 132 . 1 . 1 40 40 ALA H H 1 8.057 0.020 . 1 . . . . . 300 ALA H . 50450 1 133 . 1 . 1 40 40 ALA C C 13 182.329 0.3 . 1 . . . . . 300 ALA C . 50450 1 134 . 1 . 1 40 40 ALA CA C 13 55.353 0.3 . 1 . . . . . 300 ALA CA . 50450 1 135 . 1 . 1 40 40 ALA CB C 13 18.054 0.3 . 1 . . . . . 300 ALA CB . 50450 1 136 . 1 . 1 40 40 ALA N N 15 124.217 0.3 . 1 . . . . . 300 ALA N . 50450 1 137 . 1 . 1 41 41 LYS H H 1 8.471 0.020 . 1 . . . . . 301 LYS H . 50450 1 138 . 1 . 1 41 41 LYS C C 13 177.932 0.3 . 1 . . . . . 301 LYS C . 50450 1 139 . 1 . 1 41 41 LYS CA C 13 59.357 0.3 . 1 . . . . . 301 LYS CA . 50450 1 140 . 1 . 1 41 41 LYS CB C 13 32.416 0.3 . 1 . . . . . 301 LYS CB . 50450 1 141 . 1 . 1 41 41 LYS N N 15 121.966 0.3 . 1 . . . . . 301 LYS N . 50450 1 142 . 1 . 1 42 42 ALA H H 1 7.820 0.020 . 1 . . . . . 302 ALA H . 50450 1 143 . 1 . 1 42 42 ALA C C 13 177.430 0.3 . 1 . . . . . 302 ALA C . 50450 1 144 . 1 . 1 42 42 ALA CA C 13 52.645 0.3 . 1 . . . . . 302 ALA CA . 50450 1 145 . 1 . 1 42 42 ALA CB C 13 20.259 0.3 . 1 . . . . . 302 ALA CB . 50450 1 146 . 1 . 1 42 42 ALA N N 15 121.483 0.3 . 1 . . . . . 302 ALA N . 50450 1 147 . 1 . 1 43 43 GLY H H 1 7.830 0.020 . 1 . . . . . 303 GLY H . 50450 1 148 . 1 . 1 43 43 GLY C C 13 175.156 0.3 . 1 . . . . . 303 GLY C . 50450 1 149 . 1 . 1 43 43 GLY CA C 13 45.589 0.3 . 1 . . . . . 303 GLY CA . 50450 1 150 . 1 . 1 43 43 GLY N N 15 105.981 0.3 . 1 . . . . . 303 GLY N . 50450 1 151 . 1 . 1 44 44 ILE H H 1 7.816 0.020 . 1 . . . . . 304 ILE H . 50450 1 152 . 1 . 1 44 44 ILE C C 13 173.468 0.3 . 1 . . . . . 304 ILE C . 50450 1 153 . 1 . 1 44 44 ILE CA C 13 62.370 0.3 . 1 . . . . . 304 ILE CA . 50450 1 154 . 1 . 1 44 44 ILE CB C 13 36.854 0.3 . 1 . . . . . 304 ILE CB . 50450 1 155 . 1 . 1 44 44 ILE N N 15 124.054 0.3 . 1 . . . . . 304 ILE N . 50450 1 156 . 1 . 1 45 45 LYS H H 1 9.151 0.020 . 1 . . . . . 305 LYS H . 50450 1 157 . 1 . 1 45 45 LYS C C 13 175.089 0.3 . 1 . . . . . 305 LYS C . 50450 1 158 . 1 . 1 45 45 LYS CA C 13 54.552 0.3 . 1 . . . . . 305 LYS CA . 50450 1 159 . 1 . 1 45 45 LYS CB C 13 36.768 0.3 . 1 . . . . . 305 LYS CB . 50450 1 160 . 1 . 1 45 45 LYS N N 15 129.277 0.3 . 1 . . . . . 305 LYS N . 50450 1 161 . 1 . 1 46 46 ALA H H 1 8.435 0.020 . 1 . . . . . 306 ALA H . 50450 1 162 . 1 . 1 46 46 ALA C C 13 178.968 0.3 . 1 . . . . . 306 ALA C . 50450 1 163 . 1 . 1 46 46 ALA CA C 13 53.217 0.3 . 1 . . . . . 306 ALA CA . 50450 1 164 . 1 . 1 46 46 ALA CB C 13 18.022 0.3 . 1 . . . . . 306 ALA CB . 50450 1 165 . 1 . 1 46 46 ALA N N 15 124.281 0.3 . 1 . . . . . 306 ALA N . 50450 1 166 . 1 . 1 47 47 GLY H H 1 9.236 0.020 . 1 . . . . . 307 GLY H . 50450 1 167 . 1 . 1 47 47 GLY C C 13 173.833 0.3 . 1 . . . . . 307 GLY C . 50450 1 168 . 1 . 1 47 47 GLY CA C 13 44.903 0.3 . 1 . . . . . 307 GLY CA . 50450 1 169 . 1 . 1 47 47 GLY N N 15 115.912 0.3 . 1 . . . . . 307 GLY N . 50450 1 170 . 1 . 1 48 48 ASP H H 1 7.872 0.020 . 1 . . . . . 308 ASP H . 50450 1 171 . 1 . 1 48 48 ASP C C 13 174.755 0.3 . 1 . . . . . 308 ASP C . 50450 1 172 . 1 . 1 48 48 ASP CA C 13 55.582 0.3 . 1 . . . . . 308 ASP CA . 50450 1 173 . 1 . 1 48 48 ASP CB C 13 42.087 0.3 . 1 . . . . . 308 ASP CB . 50450 1 174 . 1 . 1 48 48 ASP N N 15 123.784 0.3 . 1 . . . . . 308 ASP N . 50450 1 175 . 1 . 1 49 49 VAL H H 1 8.087 0.020 . 1 . . . . . 309 VAL H . 50450 1 176 . 1 . 1 49 49 VAL C C 13 176.310 0.3 . 1 . . . . . 309 VAL C . 50450 1 177 . 1 . 1 49 49 VAL CA C 13 60.654 0.3 . 1 . . . . . 309 VAL CA . 50450 1 178 . 1 . 1 49 49 VAL CB C 13 34.277 0.3 . 1 . . . . . 309 VAL CB . 50450 1 179 . 1 . 1 49 49 VAL N N 15 120.031 0.3 . 1 . . . . . 309 VAL N . 50450 1 180 . 1 . 1 50 50 ILE H H 1 9.568 0.020 . 1 . . . . . 310 ILE H . 50450 1 181 . 1 . 1 50 50 ILE C C 13 176.229 0.3 . 1 . . . . . 310 ILE C . 50450 1 182 . 1 . 1 50 50 ILE CA C 13 61.569 0.3 . 1 . . . . . 310 ILE CA . 50450 1 183 . 1 . 1 50 50 ILE CB C 13 38.990 0.3 . 1 . . . . . 310 ILE CB . 50450 1 184 . 1 . 1 50 50 ILE N N 15 129.797 0.3 . 1 . . . . . 310 ILE N . 50450 1 185 . 1 . 1 51 51 THR H H 1 9.452 0.020 . 1 . . . . . 311 THR H . 50450 1 186 . 1 . 1 51 51 THR C C 13 176.661 0.3 . 1 . . . . . 311 THR C . 50450 1 187 . 1 . 1 51 51 THR CA C 13 61.760 0.3 . 1 . . . . . 311 THR CA . 50450 1 188 . 1 . 1 51 51 THR CB C 13 70.334 0.3 . 1 . . . . . 311 THR CB . 50450 1 189 . 1 . 1 51 51 THR N N 15 118.831 0.3 . 1 . . . . . 311 THR N . 50450 1 190 . 1 . 1 52 52 SER H H 1 8.371 0.020 . 1 . . . . . 312 SER H . 50450 1 191 . 1 . 1 52 52 SER C C 13 172.047 0.3 . 1 . . . . . 312 SER C . 50450 1 192 . 1 . 1 52 52 SER CA C 13 58.366 0.3 . 1 . . . . . 312 SER CA . 50450 1 193 . 1 . 1 52 52 SER CB C 13 65.806 0.3 . 1 . . . . . 312 SER CB . 50450 1 194 . 1 . 1 52 52 SER N N 15 119.852 0.3 . 1 . . . . . 312 SER N . 50450 1 195 . 1 . 1 53 53 LEU H H 1 9.082 0.020 . 1 . . . . . 313 LEU H . 50450 1 196 . 1 . 1 53 53 LEU C C 13 175.741 0.3 . 1 . . . . . 313 LEU C . 50450 1 197 . 1 . 1 53 53 LEU CA C 13 54.437 0.3 . 1 . . . . . 313 LEU CA . 50450 1 198 . 1 . 1 53 53 LEU CB C 13 45.160 0.3 . 1 . . . . . 313 LEU CB . 50450 1 199 . 1 . 1 53 53 LEU N N 15 124.935 0.3 . 1 . . . . . 313 LEU N . 50450 1 200 . 1 . 1 54 54 ASN H H 1 10.154 0.020 . 1 . . . . . 314 ASN H . 50450 1 201 . 1 . 1 54 54 ASN C C 13 175.284 0.3 . 1 . . . . . 314 ASN C . 50450 1 202 . 1 . 1 54 54 ASN CA C 13 54.247 0.3 . 1 . . . . . 314 ASN CA . 50450 1 203 . 1 . 1 54 54 ASN CB C 13 36.465 0.3 . 1 . . . . . 314 ASN CB . 50450 1 204 . 1 . 1 54 54 ASN N N 15 130.701 0.3 . 1 . . . . . 314 ASN N . 50450 1 205 . 1 . 1 55 55 GLY H H 1 9.090 0.020 . 1 . . . . . 315 GLY H . 50450 1 206 . 1 . 1 55 55 GLY C C 13 174.002 0.3 . 1 . . . . . 315 GLY C . 50450 1 207 . 1 . 1 55 55 GLY CA C 13 45.437 0.3 . 1 . . . . . 315 GLY CA . 50450 1 208 . 1 . 1 55 55 GLY N N 15 105.245 0.3 . 1 . . . . . 315 GLY N . 50450 1 209 . 1 . 1 56 56 LYS H H 1 8.144 0.020 . 1 . . . . . 316 LYS H . 50450 1 210 . 1 . 1 56 56 LYS C C 13 173.936 0.3 . 1 . . . . . 316 LYS C . 50450 1 211 . 1 . 1 56 56 LYS CA C 13 53.026 0.3 . 1 . . . . . 316 LYS CA . 50450 1 212 . 1 . 1 56 56 LYS CB C 13 33.037 0.3 . 1 . . . . . 316 LYS CB . 50450 1 213 . 1 . 1 56 56 LYS N N 15 124.828 0.3 . 1 . . . . . 316 LYS N . 50450 1 214 . 1 . 1 58 58 ILE H H 1 7.962 0.020 . 1 . . . . . 318 ILE H . 50450 1 215 . 1 . 1 58 58 ILE C C 13 175.842 0.3 . 1 . . . . . 318 ILE C . 50450 1 216 . 1 . 1 58 58 ILE CA C 13 57.717 0.3 . 1 . . . . . 318 ILE CA . 50450 1 217 . 1 . 1 58 58 ILE CB C 13 39.565 0.3 . 1 . . . . . 318 ILE CB . 50450 1 218 . 1 . 1 58 58 ILE N N 15 123.818 0.3 . 1 . . . . . 318 ILE N . 50450 1 219 . 1 . 1 63 63 ALA H H 1 8.440 0.020 . 1 . . . . . 323 ALA H . 50450 1 220 . 1 . 1 63 63 ALA C C 13 180.155 0.3 . 1 . . . . . 323 ALA C . 50450 1 221 . 1 . 1 63 63 ALA CA C 13 54.895 0.3 . 1 . . . . . 323 ALA CA . 50450 1 222 . 1 . 1 63 63 ALA CB C 13 18.624 0.3 . 1 . . . . . 323 ALA CB . 50450 1 223 . 1 . 1 63 63 ALA N N 15 123.198 0.3 . 1 . . . . . 323 ALA N . 50450 1 224 . 1 . 1 64 64 LEU H H 1 7.693 0.020 . 1 . . . . . 324 LEU H . 50450 1 225 . 1 . 1 64 64 LEU C C 13 177.731 0.3 . 1 . . . . . 324 LEU C . 50450 1 226 . 1 . 1 64 64 LEU CA C 13 58.671 0.3 . 1 . . . . . 324 LEU CA . 50450 1 227 . 1 . 1 64 64 LEU CB C 13 41.475 0.3 . 1 . . . . . 324 LEU CB . 50450 1 228 . 1 . 1 64 64 LEU N N 15 122.557 0.3 . 1 . . . . . 324 LEU N . 50450 1 229 . 1 . 1 65 65 ARG H H 1 8.517 0.020 . 1 . . . . . 325 ARG H . 50450 1 230 . 1 . 1 65 65 ARG C C 13 179.436 0.3 . 1 . . . . . 325 ARG C . 50450 1 231 . 1 . 1 65 65 ARG CA C 13 59.777 0.3 . 1 . . . . . 325 ARG CA . 50450 1 232 . 1 . 1 65 65 ARG CB C 13 29.913 0.3 . 1 . . . . . 325 ARG CB . 50450 1 233 . 1 . 1 65 65 ARG N N 15 119.982 0.3 . 1 . . . . . 325 ARG N . 50450 1 234 . 1 . 1 66 66 ALA H H 1 8.070 0.020 . 1 . . . . . 326 ALA H . 50450 1 235 . 1 . 1 66 66 ALA C C 13 180.239 0.3 . 1 . . . . . 326 ALA C . 50450 1 236 . 1 . 1 66 66 ALA CA C 13 54.819 0.3 . 1 . . . . . 326 ALA CA . 50450 1 237 . 1 . 1 66 66 ALA CB C 13 18.396 0.3 . 1 . . . . . 326 ALA CB . 50450 1 238 . 1 . 1 66 66 ALA N N 15 123.616 0.3 . 1 . . . . . 326 ALA N . 50450 1 239 . 1 . 1 67 67 GLN H H 1 8.169 0.020 . 1 . . . . . 327 GLN H . 50450 1 240 . 1 . 1 67 67 GLN C C 13 179.503 0.3 . 1 . . . . . 327 GLN C . 50450 1 241 . 1 . 1 67 67 GLN CA C 13 58.938 0.3 . 1 . . . . . 327 GLN CA . 50450 1 242 . 1 . 1 67 67 GLN CB C 13 29.109 0.3 . 1 . . . . . 327 GLN CB . 50450 1 243 . 1 . 1 67 67 GLN N N 15 119.266 0.3 . 1 . . . . . 327 GLN N . 50450 1 244 . 1 . 1 68 68 VAL H H 1 8.641 0.020 . 1 . . . . . 328 VAL H . 50450 1 245 . 1 . 1 68 68 VAL C C 13 178.132 0.3 . 1 . . . . . 328 VAL C . 50450 1 246 . 1 . 1 68 68 VAL CA C 13 65.841 0.3 . 1 . . . . . 328 VAL CA . 50450 1 247 . 1 . 1 68 68 VAL CB C 13 31.546 0.3 . 1 . . . . . 328 VAL CB . 50450 1 248 . 1 . 1 68 68 VAL N N 15 120.472 0.3 . 1 . . . . . 328 VAL N . 50450 1 249 . 1 . 1 69 69 GLY H H 1 8.004 0.020 . 1 . . . . . 329 GLY H . 50450 1 250 . 1 . 1 69 69 GLY C C 13 174.671 0.3 . 1 . . . . . 329 GLY C . 50450 1 251 . 1 . 1 69 69 GLY CA C 13 46.695 0.3 . 1 . . . . . 329 GLY CA . 50450 1 252 . 1 . 1 69 69 GLY N N 15 107.660 0.3 . 1 . . . . . 329 GLY N . 50450 1 253 . 1 . 1 70 70 THR H H 1 7.504 0.020 . 1 . . . . . 330 THR H . 50450 1 254 . 1 . 1 70 70 THR C C 13 175.022 0.3 . 1 . . . . . 330 THR C . 50450 1 255 . 1 . 1 70 70 THR CA C 13 61.684 0.3 . 1 . . . . . 330 THR CA . 50450 1 256 . 1 . 1 70 70 THR CB C 13 69.848 0.3 . 1 . . . . . 330 THR CB . 50450 1 257 . 1 . 1 70 70 THR N N 15 110.633 0.3 . 1 . . . . . 330 THR N . 50450 1 258 . 1 . 1 71 71 MET H H 1 7.827 0.020 . 1 . . . . . 331 MET H . 50450 1 259 . 1 . 1 71 71 MET C C 13 174.170 0.3 . 1 . . . . . 331 MET C . 50450 1 260 . 1 . 1 71 71 MET CA C 13 54.361 0.3 . 1 . . . . . 331 MET CA . 50450 1 261 . 1 . 1 71 71 MET CB C 13 32.380 0.3 . 1 . . . . . 331 MET CB . 50450 1 262 . 1 . 1 71 71 MET N N 15 126.209 0.3 . 1 . . . . . 331 MET N . 50450 1 263 . 1 . 1 73 73 VAL H H 1 8.622 0.020 . 1 . . . . . 333 VAL H . 50450 1 264 . 1 . 1 73 73 VAL C C 13 176.577 0.3 . 1 . . . . . 333 VAL C . 50450 1 265 . 1 . 1 73 73 VAL CA C 13 65.154 0.3 . 1 . . . . . 333 VAL CA . 50450 1 266 . 1 . 1 73 73 VAL CB C 13 31.780 0.3 . 1 . . . . . 333 VAL CB . 50450 1 267 . 1 . 1 73 73 VAL N N 15 124.852 0.3 . 1 . . . . . 333 VAL N . 50450 1 268 . 1 . 1 74 74 GLY H H 1 9.477 0.020 . 1 . . . . . 334 GLY H . 50450 1 269 . 1 . 1 74 74 GLY C C 13 174.988 0.3 . 1 . . . . . 334 GLY C . 50450 1 270 . 1 . 1 74 74 GLY CA C 13 44.941 0.3 . 1 . . . . . 334 GLY CA . 50450 1 271 . 1 . 1 74 74 GLY N N 15 119.134 0.3 . 1 . . . . . 334 GLY N . 50450 1 272 . 1 . 1 75 75 SER H H 1 7.868 0.020 . 1 . . . . . 335 SER H . 50450 1 273 . 1 . 1 75 75 SER C C 13 172.247 0.3 . 1 . . . . . 335 SER C . 50450 1 274 . 1 . 1 75 75 SER CA C 13 60.501 0.3 . 1 . . . . . 335 SER CA . 50450 1 275 . 1 . 1 75 75 SER CB C 13 64.549 0.3 . 1 . . . . . 335 SER CB . 50450 1 276 . 1 . 1 75 75 SER N N 15 118.388 0.3 . 1 . . . . . 335 SER N . 50450 1 277 . 1 . 1 76 76 LYS H H 1 8.621 0.020 . 1 . . . . . 336 LYS H . 50450 1 278 . 1 . 1 76 76 LYS C C 13 175.975 0.3 . 1 . . . . . 336 LYS C . 50450 1 279 . 1 . 1 76 76 LYS CA C 13 55.772 0.3 . 1 . . . . . 336 LYS CA . 50450 1 280 . 1 . 1 76 76 LYS CB C 13 33.309 0.3 . 1 . . . . . 336 LYS CB . 50450 1 281 . 1 . 1 76 76 LYS N N 15 125.273 0.3 . 1 . . . . . 336 LYS N . 50450 1 282 . 1 . 1 77 77 LEU H H 1 9.243 0.020 . 1 . . . . . 337 LEU H . 50450 1 283 . 1 . 1 77 77 LEU C C 13 175.981 0.3 . 1 . . . . . 337 LEU C . 50450 1 284 . 1 . 1 77 77 LEU CA C 13 54.209 0.3 . 1 . . . . . 337 LEU CA . 50450 1 285 . 1 . 1 77 77 LEU CB C 13 44.620 0.3 . 1 . . . . . 337 LEU CB . 50450 1 286 . 1 . 1 77 77 LEU N N 15 126.297 0.3 . 1 . . . . . 337 LEU N . 50450 1 287 . 1 . 1 78 78 THR H H 1 8.844 0.020 . 1 . . . . . 338 THR H . 50450 1 288 . 1 . 1 78 78 THR C C 13 174.738 0.3 . 1 . . . . . 338 THR C . 50450 1 289 . 1 . 1 78 78 THR CA C 13 61.455 0.3 . 1 . . . . . 338 THR CA . 50450 1 290 . 1 . 1 78 78 THR CB C 13 70.587 0.3 . 1 . . . . . 338 THR CB . 50450 1 291 . 1 . 1 78 78 THR N N 15 119.852 0.3 . 1 . . . . . 338 THR N . 50450 1 292 . 1 . 1 79 79 LEU H H 1 9.504 0.020 . 1 . . . . . 339 LEU H . 50450 1 293 . 1 . 1 79 79 LEU C C 13 175.172 0.3 . 1 . . . . . 339 LEU C . 50450 1 294 . 1 . 1 79 79 LEU CA C 13 53.865 0.3 . 1 . . . . . 339 LEU CA . 50450 1 295 . 1 . 1 79 79 LEU CB C 13 44.137 0.3 . 1 . . . . . 339 LEU CB . 50450 1 296 . 1 . 1 79 79 LEU N N 15 131.575 0.3 . 1 . . . . . 339 LEU N . 50450 1 297 . 1 . 1 80 80 GLY H H 1 8.627 0.020 . 1 . . . . . 340 GLY H . 50450 1 298 . 1 . 1 80 80 GLY C C 13 173.078 0.3 . 1 . . . . . 340 GLY C . 50450 1 299 . 1 . 1 80 80 GLY CA C 13 44.826 0.3 . 1 . . . . . 340 GLY CA . 50450 1 300 . 1 . 1 80 80 GLY N N 15 114.460 0.3 . 1 . . . . . 340 GLY N . 50450 1 301 . 1 . 1 81 81 LEU H H 1 9.502 0.020 . 1 . . . . . 341 LEU H . 50450 1 302 . 1 . 1 81 81 LEU C C 13 175.708 0.3 . 1 . . . . . 341 LEU C . 50450 1 303 . 1 . 1 81 81 LEU CA C 13 53.293 0.3 . 1 . . . . . 341 LEU CA . 50450 1 304 . 1 . 1 81 81 LEU CB C 13 46.188 0.3 . 1 . . . . . 341 LEU CB . 50450 1 305 . 1 . 1 81 81 LEU N N 15 126.639 0.3 . 1 . . . . . 341 LEU N . 50450 1 306 . 1 . 1 82 82 LEU H H 1 9.501 0.020 . 1 . . . . . 342 LEU H . 50450 1 307 . 1 . 1 82 82 LEU C C 13 176.577 0.3 . 1 . . . . . 342 LEU C . 50450 1 308 . 1 . 1 82 82 LEU CA C 13 53.865 0.3 . 1 . . . . . 342 LEU CA . 50450 1 309 . 1 . 1 82 82 LEU CB C 13 44.628 0.3 . 1 . . . . . 342 LEU CB . 50450 1 310 . 1 . 1 82 82 LEU N N 15 124.959 0.3 . 1 . . . . . 342 LEU N . 50450 1 311 . 1 . 1 83 83 ARG H H 1 9.325 0.020 . 1 . . . . . 343 ARG H . 50450 1 312 . 1 . 1 83 83 ARG C C 13 175.875 0.3 . 1 . . . . . 343 ARG C . 50450 1 313 . 1 . 1 83 83 ARG CA C 13 55.353 0.3 . 1 . . . . . 343 ARG CA . 50450 1 314 . 1 . 1 83 83 ARG CB C 13 33.342 0.3 . 1 . . . . . 343 ARG CB . 50450 1 315 . 1 . 1 83 83 ARG N N 15 129.528 0.3 . 1 . . . . . 343 ARG N . 50450 1 316 . 1 . 1 84 84 ASP H H 1 9.699 0.020 . 1 . . . . . 344 ASP H . 50450 1 317 . 1 . 1 84 84 ASP C C 13 176.145 0.3 . 1 . . . . . 344 ASP C . 50450 1 318 . 1 . 1 84 84 ASP CA C 13 55.810 0.3 . 1 . . . . . 344 ASP CA . 50450 1 319 . 1 . 1 84 84 ASP CB C 13 40.219 0.3 . 1 . . . . . 344 ASP CB . 50450 1 320 . 1 . 1 84 84 ASP N N 15 132.365 0.3 . 1 . . . . . 344 ASP N . 50450 1 321 . 1 . 1 85 85 GLY H H 1 8.817 0.020 . 1 . . . . . 345 GLY H . 50450 1 322 . 1 . 1 85 85 GLY C C 13 173.788 0.3 . 1 . . . . . 345 GLY C . 50450 1 323 . 1 . 1 85 85 GLY CA C 13 45.866 0.3 . 1 . . . . . 345 GLY CA . 50450 1 324 . 1 . 1 85 85 GLY N N 15 105.097 0.3 . 1 . . . . . 345 GLY N . 50450 1 325 . 1 . 1 86 86 LYS H H 1 8.172 0.020 . 1 . . . . . 346 LYS H . 50450 1 326 . 1 . 1 86 86 LYS C C 13 175.006 0.3 . 1 . . . . . 346 LYS C . 50450 1 327 . 1 . 1 86 86 LYS CA C 13 54.666 0.3 . 1 . . . . . 346 LYS CA . 50450 1 328 . 1 . 1 86 86 LYS CB C 13 34.876 0.3 . 1 . . . . . 346 LYS CB . 50450 1 329 . 1 . 1 86 86 LYS N N 15 123.575 0.3 . 1 . . . . . 346 LYS N . 50450 1 330 . 1 . 1 87 87 GLN H H 1 8.595 0.020 . 1 . . . . . 347 GLN H . 50450 1 331 . 1 . 1 87 87 GLN C C 13 176.143 0.3 . 1 . . . . . 347 GLN C . 50450 1 332 . 1 . 1 87 87 GLN CA C 13 55.963 0.3 . 1 . . . . . 347 GLN CA . 50450 1 333 . 1 . 1 87 87 GLN CB C 13 29.282 0.3 . 1 . . . . . 347 GLN CB . 50450 1 334 . 1 . 1 87 87 GLN N N 15 124.276 0.3 . 1 . . . . . 347 GLN N . 50450 1 335 . 1 . 1 88 88 VAL H H 1 9.315 0.020 . 1 . . . . . 348 VAL H . 50450 1 336 . 1 . 1 88 88 VAL C C 13 173.835 0.3 . 1 . . . . . 348 VAL C . 50450 1 337 . 1 . 1 88 88 VAL CA C 13 61.226 0.3 . 1 . . . . . 348 VAL CA . 50450 1 338 . 1 . 1 88 88 VAL CB C 13 35.832 0.3 . 1 . . . . . 348 VAL CB . 50450 1 339 . 1 . 1 88 88 VAL N N 15 128.936 0.3 . 1 . . . . . 348 VAL N . 50450 1 340 . 1 . 1 89 89 ASN H H 1 8.680 0.020 . 1 . . . . . 349 ASN H . 50450 1 341 . 1 . 1 89 89 ASN C C 13 175.290 0.3 . 1 . . . . . 349 ASN C . 50450 1 342 . 1 . 1 89 89 ASN CA C 13 52.187 0.3 . 1 . . . . . 349 ASN CA . 50450 1 343 . 1 . 1 89 89 ASN CB C 13 41.090 0.3 . 1 . . . . . 349 ASN CB . 50450 1 344 . 1 . 1 89 89 ASN N N 15 125.862 0.3 . 1 . . . . . 349 ASN N . 50450 1 345 . 1 . 1 90 90 VAL H H 1 9.242 0.020 . 1 . . . . . 350 VAL H . 50450 1 346 . 1 . 1 90 90 VAL C C 13 173.869 0.3 . 1 . . . . . 350 VAL C . 50450 1 347 . 1 . 1 90 90 VAL CA C 13 60.234 0.3 . 1 . . . . . 350 VAL CA . 50450 1 348 . 1 . 1 90 90 VAL CB C 13 35.253 0.3 . 1 . . . . . 350 VAL CB . 50450 1 349 . 1 . 1 90 90 VAL N N 15 121.037 0.3 . 1 . . . . . 350 VAL N . 50450 1 350 . 1 . 1 91 91 ASN H H 1 8.849 0.020 . 1 . . . . . 351 ASN H . 50450 1 351 . 1 . 1 91 91 ASN C C 13 173.785 0.3 . 1 . . . . . 351 ASN C . 50450 1 352 . 1 . 1 91 91 ASN CA C 13 52.569 0.3 . 1 . . . . . 351 ASN CA . 50450 1 353 . 1 . 1 91 91 ASN CB C 13 40.558 0.3 . 1 . . . . . 351 ASN CB . 50450 1 354 . 1 . 1 91 91 ASN N N 15 125.506 0.3 . 1 . . . . . 351 ASN N . 50450 1 355 . 1 . 1 92 92 LEU H H 1 9.219 0.020 . 1 . . . . . 352 LEU H . 50450 1 356 . 1 . 1 92 92 LEU C C 13 174.287 0.3 . 1 . . . . . 352 LEU C . 50450 1 357 . 1 . 1 92 92 LEU CA C 13 54.895 0.3 . 1 . . . . . 352 LEU CA . 50450 1 358 . 1 . 1 92 92 LEU CB C 13 45.524 0.3 . 1 . . . . . 352 LEU CB . 50450 1 359 . 1 . 1 92 92 LEU N N 15 125.620 0.3 . 1 . . . . . 352 LEU N . 50450 1 360 . 1 . 1 93 93 GLU H H 1 8.482 0.020 . 1 . . . . . 353 GLU H . 50450 1 361 . 1 . 1 93 93 GLU C C 13 175.491 0.3 . 1 . . . . . 353 GLU C . 50450 1 362 . 1 . 1 93 93 GLU CA C 13 55.009 0.3 . 1 . . . . . 353 GLU CA . 50450 1 363 . 1 . 1 93 93 GLU CB C 13 32.075 0.3 . 1 . . . . . 353 GLU CB . 50450 1 364 . 1 . 1 93 93 GLU N N 15 126.224 0.3 . 1 . . . . . 353 GLU N . 50450 1 365 . 1 . 1 94 94 LEU H H 1 8.625 0.020 . 1 . . . . . 354 LEU H . 50450 1 366 . 1 . 1 94 94 LEU C C 13 181.944 0.3 . 1 . . . . . 354 LEU C . 50450 1 367 . 1 . 1 94 94 LEU CA C 13 57.145 0.3 . 1 . . . . . 354 LEU CA . 50450 1 368 . 1 . 1 94 94 LEU CB C 13 43.618 0.3 . 1 . . . . . 354 LEU CB . 50450 1 369 . 1 . 1 94 94 LEU N N 15 134.871 0.3 . 1 . . . . . 354 LEU N . 50450 1 stop_ save_