data_50324 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 50324 _Entry.Title ; Assigned backbone chemical shifts of DEPTOR-PDZ ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2020-06-12 _Entry.Accession_date 2020-06-12 _Entry.Last_release_date 2020-06-12 _Entry.Original_release_date 2020-06-12 _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 . _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 Maren Heimhalt . . . . 50324 2 Alex Berndt . . . . 50324 3 Jane Wagstaff . L. . . 50324 4 Olga Perisic . . . . 50324 5 Sarah Maslen . . . . 50324 6 'Conny Wing-Heng' Yu . . . . 50324 7 Madhangopal Anandapadamanaban . . . . 50324 8 Glenn Masson . R. . . 50324 9 Andreas Boland . . . . 50324 10 Christopher Johnson . M. . . 50324 11 Stephen McLaughlin . . . . 50324 12 Mark Skehel . . . . 50324 13 Stefan Freund . M.V. . . 50324 14 Roger Williams . L. . . 50324 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'MRC Laboraotry of Molecular Biology' . 50324 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 50324 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 251 50324 '15N chemical shifts' 80 50324 '1H chemical shifts' 80 50324 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 . . 2021-12-15 2020-06-12 update BMRB 'update entry citation' 50324 1 . . 2021-08-20 2020-06-12 original author 'original release' 50324 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 50325 'FRB domain of mTOR' 50324 BMRB 50326 'linker region of DEPTOR' 50324 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 50324 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 34519269 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Bipartite binding and partial inhibition links DEPTOR and mTOR in a mutually antagonistic embrace ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Elife _Citation.Journal_name_full eLife _Citation.Journal_volume 10 _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN 2050-084X _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 e68799 _Citation.Page_last e68799 _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 Maren Heimhalt . . . . 50324 1 2 Alex Berndt . . . . 50324 1 3 Jane Wagstaff . . . . 50324 1 4 Madhangopal Anandapadamanaban . . . . 50324 1 5 Olga Perisic . . . . 50324 1 6 Sarah Maslen . . . . 50324 1 7 Stephen McLaughlin . . . . 50324 1 8 'Conny Wing-Heng' Yu . . . . 50324 1 9 Glenn Masson . R. . . 50324 1 10 Andreas Boland . . . . 50324 1 11 Xiaodan Ni . . . . 50324 1 12 Keitaro Yamashita . . . . 50324 1 13 Garib Murshudov . N. . . 50324 1 14 Mark Skehel . . . . 50324 1 15 Stefan Freund . . . . 50324 1 16 Roger Williams . . . . 50324 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 50324 _Assembly.ID 1 _Assembly.Name DEPTOR-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 DEPTOR-PDZ 1 $entity_1 . . yes native no no . . . 50324 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'DEPTOR is an inhibitor or the mTORC1 complex' 50324 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 50324 _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 ; GSHMAPYARKTFTIVGDAVG WGFVVRGSKPCHIQAVDPSG PAAAAGMKVCQFVVSVNGLN VLHVDYRTVNNLILTGPRTI VMEVMEELEC ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details ; This construct contains a cloning scar at the N-terminus (GSHM) the construct covers residues 324 to 409 of the published DEPTOR sequence. ; _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 90 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_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 UniprotKB QSTB45 . . . . . . . . . . . . . . . . 50324 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 1 GLY . 50324 1 2 2 SER . 50324 1 3 3 HIS . 50324 1 4 4 MET . 50324 1 5 324 ALA . 50324 1 6 325 PRO . 50324 1 7 326 TYR . 50324 1 8 327 ALA . 50324 1 9 328 ARG . 50324 1 10 329 LYS . 50324 1 11 330 THR . 50324 1 12 331 PHE . 50324 1 13 332 THR . 50324 1 14 333 ILE . 50324 1 15 334 VAL . 50324 1 16 335 GLY . 50324 1 17 336 ASP . 50324 1 18 337 ALA . 50324 1 19 338 VAL . 50324 1 20 339 GLY . 50324 1 21 340 TRP . 50324 1 22 341 GLY . 50324 1 23 342 PHE . 50324 1 24 343 VAL . 50324 1 25 344 VAL . 50324 1 26 345 ARG . 50324 1 27 346 GLY . 50324 1 28 347 SER . 50324 1 29 348 LYS . 50324 1 30 349 PRO . 50324 1 31 350 CYS . 50324 1 32 351 HIS . 50324 1 33 352 ILE . 50324 1 34 353 GLN . 50324 1 35 354 ALA . 50324 1 36 355 VAL . 50324 1 37 356 ASP . 50324 1 38 357 PRO . 50324 1 39 358 SER . 50324 1 40 359 GLY . 50324 1 41 360 PRO . 50324 1 42 361 ALA . 50324 1 43 362 ALA . 50324 1 44 363 ALA . 50324 1 45 364 ALA . 50324 1 46 365 GLY . 50324 1 47 366 MET . 50324 1 48 367 LYS . 50324 1 49 368 VAL . 50324 1 50 369 CYS . 50324 1 51 370 GLN . 50324 1 52 371 PHE . 50324 1 53 372 VAL . 50324 1 54 373 VAL . 50324 1 55 374 SER . 50324 1 56 375 VAL . 50324 1 57 376 ASN . 50324 1 58 377 GLY . 50324 1 59 378 LEU . 50324 1 60 379 ASN . 50324 1 61 380 VAL . 50324 1 62 381 LEU . 50324 1 63 382 HIS . 50324 1 64 383 VAL . 50324 1 65 384 ASP . 50324 1 66 385 TYR . 50324 1 67 386 ARG . 50324 1 68 387 THR . 50324 1 69 388 VAL . 50324 1 70 389 ASN . 50324 1 71 390 ASN . 50324 1 72 391 LEU . 50324 1 73 392 ILE . 50324 1 74 393 LEU . 50324 1 75 394 THR . 50324 1 76 395 GLY . 50324 1 77 396 PRO . 50324 1 78 397 ARG . 50324 1 79 398 THR . 50324 1 80 399 ILE . 50324 1 81 400 VAL . 50324 1 82 401 MET . 50324 1 83 402 GLU . 50324 1 84 403 VAL . 50324 1 85 404 MET . 50324 1 86 405 GLU . 50324 1 87 406 GLU . 50324 1 88 407 LEU . 50324 1 89 408 GLU . 50324 1 90 409 CYS . 50324 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . GLY 1 1 50324 1 . SER 2 2 50324 1 . HIS 3 3 50324 1 . MET 4 4 50324 1 . ALA 5 5 50324 1 . PRO 6 6 50324 1 . TYR 7 7 50324 1 . ALA 8 8 50324 1 . ARG 9 9 50324 1 . LYS 10 10 50324 1 . THR 11 11 50324 1 . PHE 12 12 50324 1 . THR 13 13 50324 1 . ILE 14 14 50324 1 . VAL 15 15 50324 1 . GLY 16 16 50324 1 . ASP 17 17 50324 1 . ALA 18 18 50324 1 . VAL 19 19 50324 1 . GLY 20 20 50324 1 . TRP 21 21 50324 1 . GLY 22 22 50324 1 . PHE 23 23 50324 1 . VAL 24 24 50324 1 . VAL 25 25 50324 1 . ARG 26 26 50324 1 . GLY 27 27 50324 1 . SER 28 28 50324 1 . LYS 29 29 50324 1 . PRO 30 30 50324 1 . CYS 31 31 50324 1 . HIS 32 32 50324 1 . ILE 33 33 50324 1 . GLN 34 34 50324 1 . ALA 35 35 50324 1 . VAL 36 36 50324 1 . ASP 37 37 50324 1 . PRO 38 38 50324 1 . SER 39 39 50324 1 . GLY 40 40 50324 1 . PRO 41 41 50324 1 . ALA 42 42 50324 1 . ALA 43 43 50324 1 . ALA 44 44 50324 1 . ALA 45 45 50324 1 . GLY 46 46 50324 1 . MET 47 47 50324 1 . LYS 48 48 50324 1 . VAL 49 49 50324 1 . CYS 50 50 50324 1 . GLN 51 51 50324 1 . PHE 52 52 50324 1 . VAL 53 53 50324 1 . VAL 54 54 50324 1 . SER 55 55 50324 1 . VAL 56 56 50324 1 . ASN 57 57 50324 1 . GLY 58 58 50324 1 . LEU 59 59 50324 1 . ASN 60 60 50324 1 . VAL 61 61 50324 1 . LEU 62 62 50324 1 . HIS 63 63 50324 1 . VAL 64 64 50324 1 . ASP 65 65 50324 1 . TYR 66 66 50324 1 . ARG 67 67 50324 1 . THR 68 68 50324 1 . VAL 69 69 50324 1 . ASN 70 70 50324 1 . ASN 71 71 50324 1 . LEU 72 72 50324 1 . ILE 73 73 50324 1 . LEU 74 74 50324 1 . THR 75 75 50324 1 . GLY 76 76 50324 1 . PRO 77 77 50324 1 . ARG 78 78 50324 1 . THR 79 79 50324 1 . ILE 80 80 50324 1 . VAL 81 81 50324 1 . MET 82 82 50324 1 . GLU 83 83 50324 1 . VAL 84 84 50324 1 . MET 85 85 50324 1 . GLU 86 86 50324 1 . GLU 87 87 50324 1 . LEU 88 88 50324 1 . GLU 89 89 50324 1 . CYS 90 90 50324 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 50324 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity_1 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 50324 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 50324 _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 . . pOPTL . . . 50324 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 50324 _Sample.ID 1 _Sample.Name NC_DEPTOR_PDZ _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '95% H2O/5% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 DEPTOR-PDZ '[U-98% 13C; U-98% 15N]' . . 1 $entity_1 . . 190 . . uM . . . . 50324 1 2 D2O 'natural abundance' . . . . . . 5% . . v/v . . . . 50324 1 3 HEPES 'natural abundance' . . . . . . 50 . . mM . . . . 50324 1 4 NaCl 'natural abundance' . . . . . . 200 . . mM . . . . 50324 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 50324 _Sample_condition_list.ID 1 _Sample_condition_list.Name 'Data collection' _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 pH 8 . pH 50324 1 pressure 1 . atm 50324 1 temperature 278 . K 50324 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 50324 _Software.ID 1 _Software.Type . _Software.Name TOPSPIN _Software.Version 3.6.0 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 50324 1 processing . 50324 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 50324 _Software.ID 2 _Software.Type . _Software.Name NMRFAM-SPARKY _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 50324 2 'data analysis' . 50324 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 50324 _Software.ID 3 _Software.Type . _Software.Name MARS _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 50324 3 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 50324 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 'Avance II+ 700' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'Avance II+' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 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 50324 _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 '115N-1H BEST-TROSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50324 1 2 '3D HNCO' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50324 1 3 '3D HN(CA)CO' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50324 1 4 '3D CBCA(CO)NH' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50324 1 5 '3D HNCACB' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50324 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 50324 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name 'Buffer with 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 . . . . . 50324 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 50324 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 50324 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 50324 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name DEPTOR_PDZ_backbone_assignment _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 2 '3D HNCO' . . . 50324 1 3 '3D HN(CA)CO' . . . 50324 1 4 '3D CBCA(CO)NH' . . . 50324 1 5 '3D HNCACB' . . . 50324 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 'spectrometer error' 'all 13C' 13 2 . 50324 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 3 $software_3 . . 50324 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 MET C C 13 174.314 0.000 . 1 . . . . . 4 M CO . 50324 1 2 . 1 . 1 4 4 MET CA C 13 54.058 0.000 . 1 . . . . . 4 M CA . 50324 1 3 . 1 . 1 4 4 MET CB C 13 32.283 0.000 . 1 . . . . . 4 M CB . 50324 1 4 . 1 . 1 5 5 ALA H H 1 8.084 0.000 . 1 . . . . . 324 A HN . 50324 1 5 . 1 . 1 5 5 ALA C C 13 174.631 0.000 . 1 . . . . . 324 A CO . 50324 1 6 . 1 . 1 5 5 ALA CA C 13 50.033 0.000 . 1 . . . . . 324 A CA . 50324 1 7 . 1 . 1 5 5 ALA CB C 13 17.458 0.000 . 1 . . . . . 324 A CB . 50324 1 8 . 1 . 1 5 5 ALA N N 15 126.523 0.000 . 1 . . . . . 324 A N . 50324 1 9 . 1 . 1 6 6 PRO C C 13 175.035 0.000 . 1 . . . . . 325 P CO . 50324 1 10 . 1 . 1 6 6 PRO CA C 13 62.058 0.000 . 1 . . . . . 325 P CA . 50324 1 11 . 1 . 1 6 6 PRO CB C 13 30.958 0.000 . 1 . . . . . 325 P CB . 50324 1 12 . 1 . 1 7 7 TYR H H 1 7.787 0.000 . 1 . . . . . 326 Y HN . 50324 1 13 . 1 . 1 7 7 TYR C C 13 174.647 0.069 . 1 . . . . . 326 Y CO . 50324 1 14 . 1 . 1 7 7 TYR CA C 13 56.046 0.012 . 1 . . . . . 326 Y CA . 50324 1 15 . 1 . 1 7 7 TYR CB C 13 40.046 0.037 . 1 . . . . . 326 Y CB . 50324 1 16 . 1 . 1 7 7 TYR N N 15 117.487 0.000 . 1 . . . . . 326 Y N . 50324 1 17 . 1 . 1 8 8 ALA H H 1 8.637 0.000 . 1 . . . . . 327 A HN . 50324 1 18 . 1 . 1 8 8 ALA C C 13 175.852 0.008 . 1 . . . . . 327 A CO . 50324 1 19 . 1 . 1 8 8 ALA CA C 13 50.483 0.100 . 1 . . . . . 327 A CA . 50324 1 20 . 1 . 1 8 8 ALA CB C 13 20.320 0.012 . 1 . . . . . 327 A CB . 50324 1 21 . 1 . 1 8 8 ALA N N 15 124.027 0.000 . 1 . . . . . 327 A N . 50324 1 22 . 1 . 1 9 9 ARG H H 1 8.329 0.000 . 1 . . . . . 328 R HN . 50324 1 23 . 1 . 1 9 9 ARG C C 13 175.432 0.069 . 1 . . . . . 328 R CO . 50324 1 24 . 1 . 1 9 9 ARG CA C 13 54.083 0.125 . 1 . . . . . 328 R CA . 50324 1 25 . 1 . 1 9 9 ARG CB C 13 31.308 0.025 . 1 . . . . . 328 R CB . 50324 1 26 . 1 . 1 9 9 ARG N N 15 121.115 0.000 . 1 . . . . . 328 R N . 50324 1 27 . 1 . 1 10 10 LYS H H 1 8.218 0.000 . 1 . . . . . 329 K HN . 50324 1 28 . 1 . 1 10 10 LYS C C 13 173.133 0.026 . 1 . . . . . 329 K CO . 50324 1 29 . 1 . 1 10 10 LYS CA C 13 54.346 0.012 . 1 . . . . . 329 K CA . 50324 1 30 . 1 . 1 10 10 LYS CB C 13 35.908 0.025 . 1 . . . . . 329 K CB . 50324 1 31 . 1 . 1 10 10 LYS N N 15 122.619 0.000 . 1 . . . . . 329 K N . 50324 1 32 . 1 . 1 11 11 THR H H 1 8.046 0.000 . 1 . . . . . 330 T HN . 50324 1 33 . 1 . 1 11 11 THR C C 13 172.641 0.026 . 1 . . . . . 330 T CO . 50324 1 34 . 1 . 1 11 11 THR CA C 13 60.308 0.025 . 1 . . . . . 330 T CA . 50324 1 35 . 1 . 1 11 11 THR CB C 13 69.233 0.125 . 1 . . . . . 330 T CB . 50324 1 36 . 1 . 1 11 11 THR N N 15 116.648 0.000 . 1 . . . . . 330 T N . 50324 1 37 . 1 . 1 12 12 PHE H H 1 8.820 0.000 . 1 . . . . . 331 F HN . 50324 1 38 . 1 . 1 12 12 PHE C C 13 173.665 0.030 . 1 . . . . . 331 F CO . 50324 1 39 . 1 . 1 12 12 PHE CA C 13 53.258 0.000 . 1 . . . . . 331 F CA . 50324 1 40 . 1 . 1 12 12 PHE CB C 13 41.658 0.025 . 1 . . . . . 331 F CB . 50324 1 41 . 1 . 1 12 12 PHE N N 15 124.814 0.000 . 1 . . . . . 331 F N . 50324 1 42 . 1 . 1 13 13 THR H H 1 8.568 0.000 . 1 . . . . . 332 T HN . 50324 1 43 . 1 . 1 13 13 THR C C 13 173.438 0.048 . 1 . . . . . 332 T CO . 50324 1 44 . 1 . 1 13 13 THR CA C 13 61.471 0.012 . 1 . . . . . 332 T CA . 50324 1 45 . 1 . 1 13 13 THR CB C 13 68.558 0.025 . 1 . . . . . 332 T CB . 50324 1 46 . 1 . 1 13 13 THR N N 15 119.785 0.000 . 1 . . . . . 332 T N . 50324 1 47 . 1 . 1 14 14 ILE H H 1 9.190 0.000 . 1 . . . . . 333 I HN . 50324 1 48 . 1 . 1 14 14 ILE C C 13 173.385 0.026 . 1 . . . . . 333 I CO . 50324 1 49 . 1 . 1 14 14 ILE CA C 13 59.645 0.013 . 1 . . . . . 333 I CA . 50324 1 50 . 1 . 1 14 14 ILE CB C 13 39.821 0.062 . 1 . . . . . 333 I CB . 50324 1 51 . 1 . 1 14 14 ILE N N 15 126.158 0.000 . 1 . . . . . 333 I N . 50324 1 52 . 1 . 1 15 15 VAL H H 1 8.655 0.000 . 1 . . . . . 334 V HN . 50324 1 53 . 1 . 1 15 15 VAL C C 13 175.138 0.045 . 1 . . . . . 334 V CO . 50324 1 54 . 1 . 1 15 15 VAL CA C 13 61.733 0.025 . 1 . . . . . 334 V CA . 50324 1 55 . 1 . 1 15 15 VAL CB C 13 30.695 0.113 . 1 . . . . . 334 V CB . 50324 1 56 . 1 . 1 15 15 VAL N N 15 130.136 0.000 . 1 . . . . . 334 V N . 50324 1 57 . 1 . 1 16 16 GLY H H 1 7.969 0.000 . 1 . . . . . 335 G HN . 50324 1 58 . 1 . 1 16 16 GLY C C 13 171.867 0.014 . 1 . . . . . 335 G CO . 50324 1 59 . 1 . 1 16 16 GLY CA C 13 43.820 0.013 . 1 . . . . . 335 G CA . 50324 1 60 . 1 . 1 16 16 GLY N N 15 114.929 0.000 . 1 . . . . . 335 G N . 50324 1 61 . 1 . 1 17 17 ASP H H 1 7.773 0.000 . 1 . . . . . 336 D HN . 50324 1 62 . 1 . 1 17 17 ASP C C 13 175.752 0.049 . 1 . . . . . 336 D CO . 50324 1 63 . 1 . 1 17 17 ASP CA C 13 51.171 0.037 . 1 . . . . . 336 D CA . 50324 1 64 . 1 . 1 17 17 ASP CB C 13 40.958 0.025 . 1 . . . . . 336 D CB . 50324 1 65 . 1 . 1 17 17 ASP N N 15 120.549 0.000 . 1 . . . . . 336 D N . 50324 1 66 . 1 . 1 18 18 ALA H H 1 7.951 0.000 . 1 . . . . . 337 A HN . 50324 1 67 . 1 . 1 18 18 ALA C C 13 177.988 0.047 . 1 . . . . . 337 A CO . 50324 1 68 . 1 . 1 18 18 ALA CA C 13 53.870 0.013 . 1 . . . . . 337 A CA . 50324 1 69 . 1 . 1 18 18 ALA CB C 13 17.908 0.025 . 1 . . . . . 337 A CB . 50324 1 70 . 1 . 1 18 18 ALA N N 15 119.031 0.000 . 1 . . . . . 337 A N . 50324 1 71 . 1 . 1 19 19 VAL H H 1 7.798 0.000 . 1 . . . . . 338 V HN . 50324 1 72 . 1 . 1 19 19 VAL C C 13 175.386 0.023 . 1 . . . . . 338 V CO . 50324 1 73 . 1 . 1 19 19 VAL CA C 13 61.945 0.013 . 1 . . . . . 338 V CA . 50324 1 74 . 1 . 1 19 19 VAL CB C 13 31.533 0.000 . 1 . . . . . 338 V CB . 50324 1 75 . 1 . 1 19 19 VAL N N 15 114.772 0.000 . 1 . . . . . 338 V N . 50324 1 76 . 1 . 1 20 20 GLY H H 1 7.514 0.000 . 1 . . . . . 339 G HN . 50324 1 77 . 1 . 1 20 20 GLY C C 13 170.751 0.017 . 1 . . . . . 339 G CO . 50324 1 78 . 1 . 1 20 20 GLY CA C 13 44.958 0.050 . 1 . . . . . 339 G CA . 50324 1 79 . 1 . 1 20 20 GLY N N 15 109.441 0.000 . 1 . . . . . 339 G N . 50324 1 80 . 1 . 1 21 21 TRP H H 1 8.392 0.000 . 1 . . . . . 340 W HN . 50324 1 81 . 1 . 1 21 21 TRP C C 13 175.498 0.000 . 1 . . . . . 340 W CO . 50324 1 82 . 1 . 1 21 21 TRP CA C 13 58.796 0.012 . 1 . . . . . 340 W CA . 50324 1 83 . 1 . 1 21 21 TRP CB C 13 31.408 0.000 . 1 . . . . . 340 W CB . 50324 1 84 . 1 . 1 21 21 TRP N N 15 120.396 0.000 . 1 . . . . . 340 W N . 50324 1 85 . 1 . 1 22 22 GLY H H 1 8.397 0.000 . 1 . . . . . 341 G HN . 50324 1 86 . 1 . 1 22 22 GLY C C 13 175.055 0.004 . 1 . . . . . 341 G CO . 50324 1 87 . 1 . 1 22 22 GLY CA C 13 46.533 0.050 . 1 . . . . . 341 G CA . 50324 1 88 . 1 . 1 22 22 GLY N N 15 105.895 0.000 . 1 . . . . . 341 G N . 50324 1 89 . 1 . 1 23 23 PHE H H 1 7.121 0.000 . 1 . . . . . 342 F HN . 50324 1 90 . 1 . 1 23 23 PHE C C 13 171.851 0.004 . 1 . . . . . 342 F CO . 50324 1 91 . 1 . 1 23 23 PHE CA C 13 55.583 0.050 . 1 . . . . . 342 F CA . 50324 1 92 . 1 . 1 23 23 PHE CB C 13 41.370 0.063 . 1 . . . . . 342 F CB . 50324 1 93 . 1 . 1 23 23 PHE N N 15 114.483 0.000 . 1 . . . . . 342 F N . 50324 1 94 . 1 . 1 24 24 VAL H H 1 8.283 0.000 . 1 . . . . . 343 V HN . 50324 1 95 . 1 . 1 24 24 VAL C C 13 174.214 0.034 . 1 . . . . . 343 V CO . 50324 1 96 . 1 . 1 24 24 VAL CA C 13 60.408 0.000 . 1 . . . . . 343 V CA . 50324 1 97 . 1 . 1 24 24 VAL CB C 13 35.208 0.050 . 1 . . . . . 343 V CB . 50324 1 98 . 1 . 1 24 24 VAL N N 15 120.043 0.000 . 1 . . . . . 343 V N . 50324 1 99 . 1 . 1 25 25 VAL H H 1 8.969 0.000 . 1 . . . . . 344 V HN . 50324 1 100 . 1 . 1 25 25 VAL C C 13 174.411 0.003 . 1 . . . . . 344 V CO . 50324 1 101 . 1 . 1 25 25 VAL CA C 13 59.908 0.025 . 1 . . . . . 344 V CA . 50324 1 102 . 1 . 1 25 25 VAL CB C 13 32.671 0.112 . 1 . . . . . 344 V CB . 50324 1 103 . 1 . 1 25 25 VAL N N 15 127.718 0.000 . 1 . . . . . 344 V N . 50324 1 104 . 1 . 1 26 26 ARG H H 1 8.352 0.000 . 1 . . . . . 345 R HN . 50324 1 105 . 1 . 1 26 26 ARG C C 13 172.940 0.044 . 1 . . . . . 345 R CO . 50324 1 106 . 1 . 1 26 26 ARG CA C 13 51.833 0.000 . 1 . . . . . 345 R CA . 50324 1 107 . 1 . 1 26 26 ARG CB C 13 34.120 0.163 . 1 . . . . . 345 R CB . 50324 1 108 . 1 . 1 26 26 ARG N N 15 125.253 0.000 . 1 . . . . . 345 R N . 50324 1 109 . 1 . 1 27 27 GLY H H 1 7.851 0.000 . 1 . . . . . 346 G HN . 50324 1 110 . 1 . 1 27 27 GLY C C 13 171.143 0.010 . 1 . . . . . 346 G CO . 50324 1 111 . 1 . 1 27 27 GLY CA C 13 44.208 0.025 . 1 . . . . . 346 G CA . 50324 1 112 . 1 . 1 27 27 GLY N N 15 106.637 0.000 . 1 . . . . . 346 G N . 50324 1 113 . 1 . 1 28 28 SER H H 1 7.435 0.000 . 1 . . . . . 347 S HN . 50324 1 114 . 1 . 1 28 28 SER C C 13 172.839 0.005 . 1 . . . . . 347 S CO . 50324 1 115 . 1 . 1 28 28 SER CA C 13 57.020 0.138 . 1 . . . . . 347 S CA . 50324 1 116 . 1 . 1 28 28 SER CB C 13 63.370 0.013 . 1 . . . . . 347 S CB . 50324 1 117 . 1 . 1 28 28 SER N N 15 108.707 0.000 . 1 . . . . . 347 S N . 50324 1 118 . 1 . 1 29 29 LYS H H 1 7.728 0.000 . 1 . . . . . 348 K HN . 50324 1 119 . 1 . 1 29 29 LYS C C 13 172.282 0.000 . 1 . . . . . 348 K CO . 50324 1 120 . 1 . 1 29 29 LYS CA C 13 56.883 0.000 . 1 . . . . . 348 K CA . 50324 1 121 . 1 . 1 29 29 LYS CB C 13 30.833 0.000 . 1 . . . . . 348 K CB . 50324 1 122 . 1 . 1 29 29 LYS N N 15 120.172 0.000 . 1 . . . . . 348 K N . 50324 1 123 . 1 . 1 30 30 PRO C C 13 175.580 0.000 . 1 . . . . . 349 P CO . 50324 1 124 . 1 . 1 30 30 PRO CA C 13 62.433 0.000 . 1 . . . . . 349 P CA . 50324 1 125 . 1 . 1 30 30 PRO CB C 13 34.433 0.000 . 1 . . . . . 349 P CB . 50324 1 126 . 1 . 1 31 31 CYS H H 1 9.698 0.000 . 1 . . . . . 350 C HN . 50324 1 127 . 1 . 1 31 31 CYS C C 13 173.154 0.006 . 1 . . . . . 350 C CO . 50324 1 128 . 1 . 1 31 31 CYS CA C 13 58.445 0.088 . 1 . . . . . 350 C CA . 50324 1 129 . 1 . 1 31 31 CYS CB C 13 27.658 0.025 . 1 . . . . . 350 C CB . 50324 1 130 . 1 . 1 31 31 CYS N N 15 116.786 0.000 . 1 . . . . . 350 C N . 50324 1 131 . 1 . 1 32 32 HIS H H 1 8.680 0.000 . 1 . . . . . 351 H HN . 50324 1 132 . 1 . 1 32 32 HIS C C 13 172.423 0.043 . 1 . . . . . 351 H CO . 50324 1 133 . 1 . 1 32 32 HIS CA C 13 53.508 0.000 . 1 . . . . . 351 H CA . 50324 1 134 . 1 . 1 32 32 HIS CB C 13 34.320 0.138 . 1 . . . . . 351 H CB . 50324 1 135 . 1 . 1 32 32 HIS N N 15 117.199 0.000 . 1 . . . . . 351 H N . 50324 1 136 . 1 . 1 33 33 ILE H H 1 8.220 0.000 . 1 . . . . . 352 I HN . 50324 1 137 . 1 . 1 33 33 ILE C C 13 174.920 0.004 . 1 . . . . . 352 I CO . 50324 1 138 . 1 . 1 33 33 ILE CA C 13 57.570 0.037 . 1 . . . . . 352 I CA . 50324 1 139 . 1 . 1 33 33 ILE CB C 13 34.308 0.000 . 1 . . . . . 352 I CB . 50324 1 140 . 1 . 1 33 33 ILE N N 15 117.479 0.000 . 1 . . . . . 352 I N . 50324 1 141 . 1 . 1 34 34 GLN H H 1 8.959 0.000 . 1 . . . . . 353 Q HN . 50324 1 142 . 1 . 1 34 34 GLN C C 13 173.822 0.007 . 1 . . . . . 353 Q CO . 50324 1 143 . 1 . 1 34 34 GLN CA C 13 55.358 0.000 . 1 . . . . . 353 Q CA . 50324 1 144 . 1 . 1 34 34 GLN CB C 13 28.971 0.112 . 1 . . . . . 353 Q CB . 50324 1 145 . 1 . 1 34 34 GLN N N 15 132.083 0.000 . 1 . . . . . 353 Q N . 50324 1 146 . 1 . 1 35 35 ALA H H 1 7.303 0.000 . 1 . . . . . 354 A HN . 50324 1 147 . 1 . 1 35 35 ALA C C 13 173.907 0.014 . 1 . . . . . 354 A CO . 50324 1 148 . 1 . 1 35 35 ALA CA C 13 51.058 0.000 . 1 . . . . . 354 A CA . 50324 1 149 . 1 . 1 35 35 ALA CB C 13 21.320 0.013 . 1 . . . . . 354 A CB . 50324 1 150 . 1 . 1 35 35 ALA N N 15 117.828 0.000 . 1 . . . . . 354 A N . 50324 1 151 . 1 . 1 36 36 VAL H H 1 8.251 0.000 . 1 . . . . . 355 V HN . 50324 1 152 . 1 . 1 36 36 VAL C C 13 173.897 0.040 . 1 . . . . . 355 V CO . 50324 1 153 . 1 . 1 36 36 VAL CA C 13 60.308 0.000 . 1 . . . . . 355 V CA . 50324 1 154 . 1 . 1 36 36 VAL CB C 13 34.883 0.050 . 1 . . . . . 355 V CB . 50324 1 155 . 1 . 1 36 36 VAL N N 15 118.914 0.000 . 1 . . . . . 355 V N . 50324 1 156 . 1 . 1 37 37 ASP H H 1 7.879 0.000 . 1 . . . . . 356 D HN . 50324 1 157 . 1 . 1 37 37 ASP C C 13 175.836 0.000 . 1 . . . . . 356 D CO . 50324 1 158 . 1 . 1 37 37 ASP CA C 13 50.933 0.000 . 1 . . . . . 356 D CA . 50324 1 159 . 1 . 1 37 37 ASP CB C 13 40.233 0.000 . 1 . . . . . 356 D CB . 50324 1 160 . 1 . 1 37 37 ASP N N 15 128.192 0.000 . 1 . . . . . 356 D N . 50324 1 161 . 1 . 1 38 38 PRO C C 13 176.682 0.000 . 1 . . . . . 357 P CO . 50324 1 162 . 1 . 1 38 38 PRO CA C 13 64.133 0.000 . 1 . . . . . 357 P CA . 50324 1 163 . 1 . 1 38 38 PRO CB C 13 31.258 0.000 . 1 . . . . . 357 P CB . 50324 1 164 . 1 . 1 39 39 SER H H 1 8.217 0.000 . 1 . . . . . 358 S HN . 50324 1 165 . 1 . 1 39 39 SER C C 13 173.731 0.014 . 1 . . . . . 358 S CO . 50324 1 166 . 1 . 1 39 39 SER CA C 13 57.208 0.075 . 1 . . . . . 358 S CA . 50324 1 167 . 1 . 1 39 39 SER CB C 13 62.945 0.013 . 1 . . . . . 358 S CB . 50324 1 168 . 1 . 1 39 39 SER N N 15 112.503 0.000 . 1 . . . . . 358 S N . 50324 1 169 . 1 . 1 40 40 GLY H H 1 7.371 0.000 . 1 . . . . . 359 G HN . 50324 1 170 . 1 . 1 40 40 GLY C C 13 173.151 0.000 . 1 . . . . . 359 G CO . 50324 1 171 . 1 . 1 40 40 GLY CA C 13 44.783 0.000 . 1 . . . . . 359 G CA . 50324 1 172 . 1 . 1 40 40 GLY N N 15 107.795 0.000 . 1 . . . . . 359 G N . 50324 1 173 . 1 . 1 41 41 PRO C C 13 178.264 0.000 . 1 . . . . . 360 P CO . 50324 1 174 . 1 . 1 41 41 PRO CA C 13 63.483 0.000 . 1 . . . . . 360 P CA . 50324 1 175 . 1 . 1 41 41 PRO CB C 13 31.433 0.000 . 1 . . . . . 360 P CB . 50324 1 176 . 1 . 1 42 42 ALA H H 1 7.367 0.000 . 1 . . . . . 361 A HN . 50324 1 177 . 1 . 1 42 42 ALA C C 13 178.228 0.024 . 1 . . . . . 361 A CO . 50324 1 178 . 1 . 1 42 42 ALA CA C 13 54.471 0.012 . 1 . . . . . 361 A CA . 50324 1 179 . 1 . 1 42 42 ALA CB C 13 17.883 0.050 . 1 . . . . . 361 A CB . 50324 1 180 . 1 . 1 42 42 ALA N N 15 124.877 0.000 . 1 . . . . . 361 A N . 50324 1 181 . 1 . 1 43 43 ALA H H 1 8.410 0.000 . 1 . . . . . 362 A HN . 50324 1 182 . 1 . 1 43 43 ALA C C 13 181.226 0.061 . 1 . . . . . 362 A CO . 50324 1 183 . 1 . 1 43 43 ALA CA C 13 53.908 0.075 . 1 . . . . . 362 A CA . 50324 1 184 . 1 . 1 43 43 ALA CB C 13 17.533 0.050 . 1 . . . . . 362 A CB . 50324 1 185 . 1 . 1 43 43 ALA N N 15 122.897 0.000 . 1 . . . . . 362 A N . 50324 1 186 . 1 . 1 44 44 ALA H H 1 7.030 0.000 . 1 . . . . . 363 A HN . 50324 1 187 . 1 . 1 44 44 ALA C C 13 177.635 0.057 . 1 . . . . . 363 A CO . 50324 1 188 . 1 . 1 44 44 ALA CA C 13 53.783 0.000 . 1 . . . . . 363 A CA . 50324 1 189 . 1 . 1 44 44 ALA CB C 13 17.158 0.050 . 1 . . . . . 363 A CB . 50324 1 190 . 1 . 1 44 44 ALA N N 15 119.558 0.000 . 1 . . . . . 363 A N . 50324 1 191 . 1 . 1 45 45 ALA H H 1 6.956 0.000 . 1 . . . . . 364 A HN . 50324 1 192 . 1 . 1 45 45 ALA C C 13 175.828 0.049 . 1 . . . . . 364 A CO . 50324 1 193 . 1 . 1 45 45 ALA CA C 13 51.895 0.013 . 1 . . . . . 364 A CA . 50324 1 194 . 1 . 1 45 45 ALA CB C 13 18.695 0.062 . 1 . . . . . 364 A CB . 50324 1 195 . 1 . 1 45 45 ALA N N 15 117.462 0.000 . 1 . . . . . 364 A N . 50324 1 196 . 1 . 1 46 46 GLY H H 1 6.911 0.000 . 1 . . . . . 365 G HN . 50324 1 197 . 1 . 1 46 46 GLY C C 13 173.026 0.025 . 1 . . . . . 365 G CO . 50324 1 198 . 1 . 1 46 46 GLY CA C 13 43.346 0.012 . 1 . . . . . 365 G CA . 50324 1 199 . 1 . 1 46 46 GLY N N 15 101.425 0.000 . 1 . . . . . 365 G N . 50324 1 200 . 1 . 1 47 47 MET H H 1 6.947 0.000 . 1 . . . . . 366 M HN . 50324 1 201 . 1 . 1 47 47 MET C C 13 173.741 0.013 . 1 . . . . . 366 M CO . 50324 1 202 . 1 . 1 47 47 MET CA C 13 55.520 0.063 . 1 . . . . . 366 M CA . 50324 1 203 . 1 . 1 47 47 MET CB C 13 32.883 0.100 . 1 . . . . . 366 M CB . 50324 1 204 . 1 . 1 47 47 MET N N 15 121.723 0.000 . 1 . . . . . 366 M N . 50324 1 205 . 1 . 1 48 48 LYS H H 1 7.429 0.000 . 1 . . . . . 367 K HN . 50324 1 206 . 1 . 1 48 48 LYS C C 13 173.874 0.005 . 1 . . . . . 367 K CO . 50324 1 207 . 1 . 1 48 48 LYS CA C 13 53.320 0.038 . 1 . . . . . 367 K CA . 50324 1 208 . 1 . 1 48 48 LYS CB C 13 36.558 0.050 . 1 . . . . . 367 K CB . 50324 1 209 . 1 . 1 48 48 LYS N N 15 122.810 0.000 . 1 . . . . . 367 K N . 50324 1 210 . 1 . 1 49 49 VAL H H 1 7.912 0.000 . 1 . . . . . 368 V HN . 50324 1 211 . 1 . 1 49 49 VAL C C 13 175.761 0.033 . 1 . . . . . 368 V CO . 50324 1 212 . 1 . 1 49 49 VAL CA C 13 62.733 0.000 . 1 . . . . . 368 V CA . 50324 1 213 . 1 . 1 49 49 VAL CB C 13 31.183 0.075 . 1 . . . . . 368 V CB . 50324 1 214 . 1 . 1 49 49 VAL N N 15 115.630 0.000 . 1 . . . . . 368 V N . 50324 1 215 . 1 . 1 50 50 CYS H H 1 9.125 0.000 . 1 . . . . . 369 C HN . 50324 1 216 . 1 . 1 50 50 CYS C C 13 173.974 0.030 . 1 . . . . . 369 C CO . 50324 1 217 . 1 . 1 50 50 CYS CB C 13 24.633 0.025 . 1 . . . . . 369 C CB . 50324 1 218 . 1 . 1 50 50 CYS N N 15 113.628 0.000 . 1 . . . . . 369 C N . 50324 1 219 . 1 . 1 51 51 GLN H H 1 6.782 0.000 . 1 . . . . . 370 Q HN . 50324 1 220 . 1 . 1 51 51 GLN C C 13 174.520 0.018 . 1 . . . . . 370 Q CO . 50324 1 221 . 1 . 1 51 51 GLN CA C 13 56.120 0.112 . 1 . . . . . 370 Q CA . 50324 1 222 . 1 . 1 51 51 GLN CB C 13 27.858 0.050 . 1 . . . . . 370 Q CB . 50324 1 223 . 1 . 1 51 51 GLN N N 15 117.567 0.000 . 1 . . . . . 370 Q N . 50324 1 224 . 1 . 1 52 52 PHE H H 1 8.607 0.000 . 1 . . . . . 371 F HN . 50324 1 225 . 1 . 1 52 52 PHE C C 13 175.305 0.029 . 1 . . . . . 371 F CO . 50324 1 226 . 1 . 1 52 52 PHE CA C 13 56.096 0.088 . 1 . . . . . 371 F CA . 50324 1 227 . 1 . 1 52 52 PHE CB C 13 40.096 0.112 . 1 . . . . . 371 F CB . 50324 1 228 . 1 . 1 52 52 PHE N N 15 118.176 0.000 . 1 . . . . . 371 F N . 50324 1 229 . 1 . 1 53 53 VAL H H 1 8.279 0.000 . 1 . . . . . 372 V HN . 50324 1 230 . 1 . 1 53 53 VAL C C 13 173.418 0.001 . 1 . . . . . 372 V CO . 50324 1 231 . 1 . 1 53 53 VAL CA C 13 63.383 0.075 . 1 . . . . . 372 V CA . 50324 1 232 . 1 . 1 53 53 VAL CB C 13 30.846 0.062 . 1 . . . . . 372 V CB . 50324 1 233 . 1 . 1 53 53 VAL N N 15 121.456 0.000 . 1 . . . . . 372 V N . 50324 1 234 . 1 . 1 54 54 VAL H H 1 8.705 0.000 . 1 . . . . . 373 V HN . 50324 1 235 . 1 . 1 54 54 VAL C C 13 174.785 0.086 . 1 . . . . . 373 V CO . 50324 1 236 . 1 . 1 54 54 VAL CA C 13 62.733 0.150 . 1 . . . . . 373 V CA . 50324 1 237 . 1 . 1 54 54 VAL CB C 13 32.020 0.062 . 1 . . . . . 373 V CB . 50324 1 238 . 1 . 1 54 54 VAL N N 15 126.897 0.000 . 1 . . . . . 373 V N . 50324 1 239 . 1 . 1 55 55 SER H H 1 7.580 0.000 . 1 . . . . . 374 S HN . 50324 1 240 . 1 . 1 55 55 SER C C 13 171.698 0.015 . 1 . . . . . 374 S CO . 50324 1 241 . 1 . 1 55 55 SER CA C 13 56.096 0.012 . 1 . . . . . 374 S CA . 50324 1 242 . 1 . 1 55 55 SER CB C 13 64.946 0.037 . 1 . . . . . 374 S CB . 50324 1 243 . 1 . 1 55 55 SER N N 15 110.206 0.000 . 1 . . . . . 374 S N . 50324 1 244 . 1 . 1 56 56 VAL H H 1 8.177 0.000 . 1 . . . . . 375 V HN . 50324 1 245 . 1 . 1 56 56 VAL C C 13 174.162 0.035 . 1 . . . . . 375 V CO . 50324 1 246 . 1 . 1 56 56 VAL CA C 13 60.333 0.000 . 1 . . . . . 375 V CA . 50324 1 247 . 1 . 1 56 56 VAL CB C 13 33.933 0.025 . 1 . . . . . 375 V CB . 50324 1 248 . 1 . 1 56 56 VAL N N 15 118.258 0.000 . 1 . . . . . 375 V N . 50324 1 249 . 1 . 1 57 57 ASN H H 1 9.587 0.000 . 1 . . . . . 376 N HN . 50324 1 250 . 1 . 1 57 57 ASN C C 13 174.028 0.077 . 1 . . . . . 376 N CO . 50324 1 251 . 1 . 1 57 57 ASN CA C 13 53.558 0.100 . 1 . . . . . 376 N CA . 50324 1 252 . 1 . 1 57 57 ASN CB C 13 36.258 0.050 . 1 . . . . . 376 N CB . 50324 1 253 . 1 . 1 57 57 ASN N N 15 126.486 0.000 . 1 . . . . . 376 N N . 50324 1 254 . 1 . 1 58 58 GLY H H 1 8.712 0.000 . 1 . . . . . 377 G HN . 50324 1 255 . 1 . 1 58 58 GLY C C 13 172.509 0.040 . 1 . . . . . 377 G CO . 50324 1 256 . 1 . 1 58 58 GLY CA C 13 44.133 0.025 . 1 . . . . . 377 G CA . 50324 1 257 . 1 . 1 58 58 GLY N N 15 102.870 0.000 . 1 . . . . . 377 G N . 50324 1 258 . 1 . 1 59 59 LEU H H 1 7.664 0.000 . 1 . . . . . 378 L HN . 50324 1 259 . 1 . 1 59 59 LEU C C 13 174.609 0.013 . 1 . . . . . 378 L CO . 50324 1 260 . 1 . 1 59 59 LEU CA C 13 52.808 0.000 . 1 . . . . . 378 L CA . 50324 1 261 . 1 . 1 59 59 LEU CB C 13 41.870 0.063 . 1 . . . . . 378 L CB . 50324 1 262 . 1 . 1 59 59 LEU N N 15 123.786 0.000 . 1 . . . . . 378 L N . 50324 1 263 . 1 . 1 60 60 ASN H H 1 8.682 0.000 . 1 . . . . . 379 N HN . 50324 1 264 . 1 . 1 60 60 ASN C C 13 175.575 0.036 . 1 . . . . . 379 N CO . 50324 1 265 . 1 . 1 60 60 ASN CA C 13 54.108 0.000 . 1 . . . . . 379 N CA . 50324 1 266 . 1 . 1 60 60 ASN CB C 13 38.233 0.025 . 1 . . . . . 379 N CB . 50324 1 267 . 1 . 1 60 60 ASN N N 15 125.700 0.000 . 1 . . . . . 379 N N . 50324 1 268 . 1 . 1 61 61 VAL H H 1 8.463 0.000 . 1 . . . . . 380 V HN . 50324 1 269 . 1 . 1 61 61 VAL C C 13 176.151 0.027 . 1 . . . . . 380 V CO . 50324 1 270 . 1 . 1 61 61 VAL CA C 13 58.783 0.075 . 1 . . . . . 380 V CA . 50324 1 271 . 1 . 1 61 61 VAL CB C 13 30.120 0.038 . 1 . . . . . 380 V CB . 50324 1 272 . 1 . 1 61 61 VAL N N 15 118.351 0.000 . 1 . . . . . 380 V N . 50324 1 273 . 1 . 1 62 62 LEU H H 1 8.043 0.000 . 1 . . . . . 381 L HN . 50324 1 274 . 1 . 1 62 62 LEU C C 13 176.432 0.086 . 1 . . . . . 381 L CO . 50324 1 275 . 1 . 1 62 62 LEU CA C 13 57.383 0.000 . 1 . . . . . 381 L CA . 50324 1 276 . 1 . 1 62 62 LEU CB C 13 41.633 0.025 . 1 . . . . . 381 L CB . 50324 1 277 . 1 . 1 62 62 LEU N N 15 124.312 0.000 . 1 . . . . . 381 L N . 50324 1 278 . 1 . 1 63 63 HIS H H 1 8.441 0.000 . 1 . . . . . 382 H HN . 50324 1 279 . 1 . 1 63 63 HIS C C 13 174.468 0.031 . 1 . . . . . 382 H CO . 50324 1 280 . 1 . 1 63 63 HIS CA C 13 54.708 0.000 . 1 . . . . . 382 H CA . 50324 1 281 . 1 . 1 63 63 HIS CB C 13 29.683 0.025 . 1 . . . . . 382 H CB . 50324 1 282 . 1 . 1 63 63 HIS N N 15 112.459 0.000 . 1 . . . . . 382 H N . 50324 1 283 . 1 . 1 64 64 VAL H H 1 6.704 0.000 . 1 . . . . . 383 V HN . 50324 1 284 . 1 . 1 64 64 VAL C C 13 172.273 0.026 . 1 . . . . . 383 V CO . 50324 1 285 . 1 . 1 64 64 VAL CA C 13 58.445 0.013 . 1 . . . . . 383 V CA . 50324 1 286 . 1 . 1 64 64 VAL CB C 13 33.321 0.062 . 1 . . . . . 383 V CB . 50324 1 287 . 1 . 1 64 64 VAL N N 15 112.649 0.000 . 1 . . . . . 383 V N . 50324 1 288 . 1 . 1 65 65 ASP H H 1 7.734 0.000 . 1 . . . . . 384 D HN . 50324 1 289 . 1 . 1 65 65 ASP C C 13 177.608 0.000 . 1 . . . . . 384 D CO . 50324 1 290 . 1 . 1 65 65 ASP CA C 13 51.333 0.000 . 1 . . . . . 384 D CA . 50324 1 291 . 1 . 1 65 65 ASP CB C 13 43.058 0.075 . 1 . . . . . 384 D CB . 50324 1 292 . 1 . 1 65 65 ASP N N 15 115.740 0.000 . 1 . . . . . 384 D N . 50324 1 293 . 1 . 1 66 66 TYR H H 1 7.836 0.000 . 1 . . . . . 385 Y HN . 50324 1 294 . 1 . 1 66 66 TYR C C 13 175.193 0.000 . 1 . . . . . 385 Y CO . 50324 1 295 . 1 . 1 66 66 TYR CA C 13 60.221 0.012 . 1 . . . . . 385 Y CA . 50324 1 296 . 1 . 1 66 66 TYR CB C 13 35.433 0.000 . 1 . . . . . 385 Y CB . 50324 1 297 . 1 . 1 66 66 TYR N N 15 117.119 0.000 . 1 . . . . . 385 Y N . 50324 1 298 . 1 . 1 67 67 ARG H H 1 6.680 0.000 . 1 . . . . . 386 R HN . 50324 1 299 . 1 . 1 67 67 ARG C C 13 178.873 0.023 . 1 . . . . . 386 R CO . 50324 1 300 . 1 . 1 67 67 ARG CA C 13 58.195 0.038 . 1 . . . . . 386 R CA . 50324 1 301 . 1 . 1 67 67 ARG CB C 13 28.221 0.137 . 1 . . . . . 386 R CB . 50324 1 302 . 1 . 1 67 67 ARG N N 15 122.140 0.000 . 1 . . . . . 386 R N . 50324 1 303 . 1 . 1 68 68 THR H H 1 7.273 0.000 . 1 . . . . . 387 T HN . 50324 1 304 . 1 . 1 68 68 THR C C 13 175.908 0.000 . 1 . . . . . 387 T CO . 50324 1 305 . 1 . 1 68 68 THR CA C 13 65.846 0.013 . 1 . . . . . 387 T CA . 50324 1 306 . 1 . 1 68 68 THR CB C 13 67.221 0.112 . 1 . . . . . 387 T CB . 50324 1 307 . 1 . 1 68 68 THR N N 15 118.089 0.000 . 1 . . . . . 387 T N . 50324 1 308 . 1 . 1 69 69 VAL H H 1 7.448 0.000 . 1 . . . . . 388 V HN . 50324 1 309 . 1 . 1 69 69 VAL C C 13 176.014 0.030 . 1 . . . . . 388 V CO . 50324 1 310 . 1 . 1 69 69 VAL CA C 13 67.108 0.025 . 1 . . . . . 388 V CA . 50324 1 311 . 1 . 1 69 69 VAL CB C 13 30.333 0.025 . 1 . . . . . 388 V CB . 50324 1 312 . 1 . 1 69 69 VAL N N 15 121.477 0.000 . 1 . . . . . 388 V N . 50324 1 313 . 1 . 1 70 70 ASN H H 1 8.682 0.000 . 1 . . . . . 389 N HN . 50324 1 314 . 1 . 1 70 70 ASN C C 13 176.731 0.049 . 1 . . . . . 389 N CO . 50324 1 315 . 1 . 1 70 70 ASN CA C 13 55.020 0.037 . 1 . . . . . 389 N CA . 50324 1 316 . 1 . 1 70 70 ASN CB C 13 36.608 0.050 . 1 . . . . . 389 N CB . 50324 1 317 . 1 . 1 70 70 ASN N N 15 117.698 0.000 . 1 . . . . . 389 N N . 50324 1 318 . 1 . 1 71 71 ASN H H 1 7.466 0.000 . 1 . . . . . 390 N HN . 50324 1 319 . 1 . 1 71 71 ASN C C 13 176.899 0.011 . 1 . . . . . 390 N CO . 50324 1 320 . 1 . 1 71 71 ASN CA C 13 56.058 0.050 . 1 . . . . . 390 N CA . 50324 1 321 . 1 . 1 71 71 ASN CB C 13 37.833 0.025 . 1 . . . . . 390 N CB . 50324 1 322 . 1 . 1 71 71 ASN N N 15 117.457 0.000 . 1 . . . . . 390 N N . 50324 1 323 . 1 . 1 72 72 LEU H H 1 7.697 0.000 . 1 . . . . . 391 L HN . 50324 1 324 . 1 . 1 72 72 LEU C C 13 178.949 0.047 . 1 . . . . . 391 L CO . 50324 1 325 . 1 . 1 72 72 LEU CA C 13 56.933 0.000 . 1 . . . . . 391 L CA . 50324 1 326 . 1 . 1 72 72 LEU CB C 13 41.020 0.087 . 1 . . . . . 391 L CB . 50324 1 327 . 1 . 1 72 72 LEU N N 15 121.727 0.000 . 1 . . . . . 391 L N . 50324 1 328 . 1 . 1 73 73 ILE H H 1 7.815 0.000 . 1 . . . . . 392 I HN . 50324 1 329 . 1 . 1 73 73 ILE C C 13 177.437 0.029 . 1 . . . . . 392 I CO . 50324 1 330 . 1 . 1 73 73 ILE CA C 13 64.108 0.000 . 1 . . . . . 392 I CA . 50324 1 331 . 1 . 1 73 73 ILE CB C 13 37.183 0.000 . 1 . . . . . 392 I CB . 50324 1 332 . 1 . 1 73 73 ILE N N 15 119.424 0.000 . 1 . . . . . 392 I N . 50324 1 333 . 1 . 1 74 74 LEU H H 1 7.841 0.000 . 1 . . . . . 393 L HN . 50324 1 334 . 1 . 1 74 74 LEU C C 13 178.209 0.026 . 1 . . . . . 393 L CO . 50324 1 335 . 1 . 1 74 74 LEU CA C 13 56.908 0.025 . 1 . . . . . 393 L CA . 50324 1 336 . 1 . 1 74 74 LEU CB C 13 41.770 0.013 . 1 . . . . . 393 L CB . 50324 1 337 . 1 . 1 74 74 LEU N N 15 117.119 0.000 . 1 . . . . . 393 L N . 50324 1 338 . 1 . 1 75 75 THR H H 1 7.239 0.000 . 1 . . . . . 394 T HN . 50324 1 339 . 1 . 1 75 75 THR C C 13 174.244 0.053 . 1 . . . . . 394 T CO . 50324 1 340 . 1 . 1 75 75 THR CA C 13 60.745 0.087 . 1 . . . . . 394 T CA . 50324 1 341 . 1 . 1 75 75 THR CB C 13 69.283 0.050 . 1 . . . . . 394 T CB . 50324 1 342 . 1 . 1 75 75 THR N N 15 105.483 0.000 . 1 . . . . . 394 T N . 50324 1 343 . 1 . 1 76 76 GLY H H 1 6.905 0.000 . 1 . . . . . 395 G HN . 50324 1 344 . 1 . 1 76 76 GLY C C 13 170.894 0.000 . 1 . . . . . 395 G CO . 50324 1 345 . 1 . 1 76 76 GLY CA C 13 44.108 0.000 . 1 . . . . . 395 G CA . 50324 1 346 . 1 . 1 76 76 GLY N N 15 111.535 0.000 . 1 . . . . . 395 G N . 50324 1 347 . 1 . 1 77 77 PRO C C 13 174.941 0.000 . 1 . . . . . 396 P CO . 50324 1 348 . 1 . 1 77 77 PRO CA C 13 61.358 0.000 . 1 . . . . . 396 P CA . 50324 1 349 . 1 . 1 77 77 PRO CB C 13 31.758 0.000 . 1 . . . . . 396 P CB . 50324 1 350 . 1 . 1 78 78 ARG H H 1 8.311 0.000 . 1 . . . . . 397 R HN . 50324 1 351 . 1 . 1 78 78 ARG C C 13 177.440 0.043 . 1 . . . . . 397 R CO . 50324 1 352 . 1 . 1 78 78 ARG CA C 13 57.358 0.050 . 1 . . . . . 397 R CA . 50324 1 353 . 1 . 1 78 78 ARG CB C 13 29.320 0.012 . 1 . . . . . 397 R CB . 50324 1 354 . 1 . 1 78 78 ARG N N 15 117.010 0.000 . 1 . . . . . 397 R N . 50324 1 355 . 1 . 1 79 79 THR H H 1 7.358 0.000 . 1 . . . . . 398 T HN . 50324 1 356 . 1 . 1 79 79 THR C C 13 172.543 0.002 . 1 . . . . . 398 T CO . 50324 1 357 . 1 . 1 79 79 THR CA C 13 61.596 0.163 . 1 . . . . . 398 T CA . 50324 1 358 . 1 . 1 79 79 THR CB C 13 67.821 0.037 . 1 . . . . . 398 T CB . 50324 1 359 . 1 . 1 79 79 THR N N 15 115.895 0.000 . 1 . . . . . 398 T N . 50324 1 360 . 1 . 1 80 80 ILE H H 1 8.697 0.000 . 1 . . . . . 399 I HN . 50324 1 361 . 1 . 1 80 80 ILE C C 13 173.945 0.052 . 1 . . . . . 399 I CO . 50324 1 362 . 1 . 1 80 80 ILE CA C 13 58.721 0.012 . 1 . . . . . 399 I CA . 50324 1 363 . 1 . 1 80 80 ILE CB C 13 40.583 0.000 . 1 . . . . . 399 I CB . 50324 1 364 . 1 . 1 80 80 ILE N N 15 124.810 0.000 . 1 . . . . . 399 I N . 50324 1 365 . 1 . 1 81 81 VAL H H 1 7.735 0.000 . 1 . . . . . 400 V HN . 50324 1 366 . 1 . 1 81 81 VAL C C 13 175.522 0.013 . 1 . . . . . 400 V CO . 50324 1 367 . 1 . 1 81 81 VAL CA C 13 60.321 0.062 . 1 . . . . . 400 V CA . 50324 1 368 . 1 . 1 81 81 VAL CB C 13 32.233 0.050 . 1 . . . . . 400 V CB . 50324 1 369 . 1 . 1 81 81 VAL N N 15 123.344 0.000 . 1 . . . . . 400 V N . 50324 1 370 . 1 . 1 82 82 MET H H 1 9.215 0.000 . 1 . . . . . 401 M HN . 50324 1 371 . 1 . 1 82 82 MET C C 13 172.633 0.025 . 1 . . . . . 401 M CO . 50324 1 372 . 1 . 1 82 82 MET CA C 13 52.733 0.000 . 1 . . . . . 401 M CA . 50324 1 373 . 1 . 1 82 82 MET CB C 13 36.620 0.012 . 1 . . . . . 401 M CB . 50324 1 374 . 1 . 1 82 82 MET N N 15 129.706 0.000 . 1 . . . . . 401 M N . 50324 1 375 . 1 . 1 83 83 GLU H H 1 7.798 0.000 . 1 . . . . . 402 E HN . 50324 1 376 . 1 . 1 83 83 GLU C C 13 175.212 0.030 . 1 . . . . . 402 E CO . 50324 1 377 . 1 . 1 83 83 GLU CA C 13 53.596 0.012 . 1 . . . . . 402 E CA . 50324 1 378 . 1 . 1 83 83 GLU CB C 13 31.533 0.025 . 1 . . . . . 402 E CB . 50324 1 379 . 1 . 1 83 83 GLU N N 15 123.766 0.000 . 1 . . . . . 402 E N . 50324 1 380 . 1 . 1 84 84 VAL H H 1 8.869 0.000 . 1 . . . . . 403 V HN . 50324 1 381 . 1 . 1 84 84 VAL C C 13 173.802 0.002 . 1 . . . . . 403 V CO . 50324 1 382 . 1 . 1 84 84 VAL CA C 13 57.745 0.037 . 1 . . . . . 403 V CA . 50324 1 383 . 1 . 1 84 84 VAL CB C 13 35.233 0.125 . 1 . . . . . 403 V CB . 50324 1 384 . 1 . 1 84 84 VAL N N 15 116.919 0.000 . 1 . . . . . 403 V N . 50324 1 385 . 1 . 1 85 85 MET H H 1 8.790 0.000 . 1 . . . . . 404 M HN . 50324 1 386 . 1 . 1 85 85 MET C C 13 173.650 0.045 . 1 . . . . . 404 M CO . 50324 1 387 . 1 . 1 85 85 MET CA C 13 53.070 0.138 . 1 . . . . . 404 M CA . 50324 1 388 . 1 . 1 85 85 MET CB C 13 35.695 0.138 . 1 . . . . . 404 M CB . 50324 1 389 . 1 . 1 85 85 MET N N 15 116.245 0.000 . 1 . . . . . 404 M N . 50324 1 390 . 1 . 1 86 86 GLU H H 1 8.918 0.000 . 1 . . . . . 405 E HN . 50324 1 391 . 1 . 1 86 86 GLU CA C 13 53.808 0.000 . 1 . . . . . 405 E CA . 50324 1 392 . 1 . 1 86 86 GLU CB C 13 33.008 0.000 . 1 . . . . . 405 E CB . 50324 1 393 . 1 . 1 86 86 GLU N N 15 122.203 0.000 . 1 . . . . . 405 E N . 50324 1 394 . 1 . 1 87 87 GLU C C 13 175.018 0.000 . 1 . . . . . 406 E CO . 50324 1 395 . 1 . 1 87 87 GLU CA C 13 55.908 0.000 . 1 . . . . . 406 E CA . 50324 1 396 . 1 . 1 87 87 GLU CB C 13 29.783 0.000 . 1 . . . . . 406 E CB . 50324 1 397 . 1 . 1 88 88 LEU H H 1 8.087 0.000 . 1 . . . . . 407 L HN . 50324 1 398 . 1 . 1 88 88 LEU C C 13 176.025 0.000 . 1 . . . . . 407 L CO . 50324 1 399 . 1 . 1 88 88 LEU CA C 13 53.695 0.038 . 1 . . . . . 407 L CA . 50324 1 400 . 1 . 1 88 88 LEU CB C 13 41.695 0.038 . 1 . . . . . 407 L CB . 50324 1 401 . 1 . 1 88 88 LEU N N 15 125.202 0.000 . 1 . . . . . 407 L N . 50324 1 402 . 1 . 1 89 89 GLU H H 1 8.259 0.000 . 1 . . . . . 408 E HN . 50324 1 403 . 1 . 1 89 89 GLU C C 13 174.672 0.018 . 1 . . . . . 408 E CO . 50324 1 404 . 1 . 1 89 89 GLU CA C 13 55.808 0.000 . 1 . . . . . 408 E CA . 50324 1 405 . 1 . 1 89 89 GLU CB C 13 29.458 0.050 . 1 . . . . . 408 E CB . 50324 1 406 . 1 . 1 89 89 GLU N N 15 122.091 0.000 . 1 . . . . . 408 E N . 50324 1 407 . 1 . 1 90 90 CYS H H 1 7.814 0.000 . 1 . . . . . 409 C HN . 50324 1 408 . 1 . 1 90 90 CYS C C 13 177.826 0.000 . 1 . . . . . 409 C CO . 50324 1 409 . 1 . 1 90 90 CYS CA C 13 58.508 0.000 . 1 . . . . . 409 C CA . 50324 1 410 . 1 . 1 90 90 CYS CB C 13 28.308 0.000 . 1 . . . . . 409 C CB . 50324 1 411 . 1 . 1 90 90 CYS N N 15 124.274 0.000 . 1 . . . . . 409 C N . 50324 1 stop_ save_