data_51768 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 51768 _Entry.Title ; Chemical shifts of UBQLN1 514-586 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2023-01-09 _Entry.Accession_date 2023-01-09 _Entry.Last_release_date 2023-01-09 _Entry.Original_release_date 2023-01-09 _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 Gwen Buel . R. . 0000-0003-2917-3055 51768 2 Xiang Chen . . . 0000-0002-0036-0212 51768 3 Olumide Kayode . . . . 51768 4 Anthony Cruz . . . 0000-0002-4858-993X 51768 5 Kylie Walters . J. . 0000-0001-7590-2891 51768 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 51768 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 212 51768 '15N chemical shifts' 70 51768 '1H chemical shifts' 147 51768 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 . . 2023-06-22 2023-01-09 update BMRB 'update entry citation' 51768 1 . . 2023-01-30 2023-01-09 original author 'original release' 51768 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 51769 'Chemical shifts of UBQLN1 514-589, F547Y at 50 micromolar' 51768 BMRB 51770 'Chemical shifts of UBQLN1 514-589, F547Y at 600 micromolar' 51768 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 51768 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 37022617 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; 1H, 15N, 13C backbone and Cb resonance assignments for UBQLN1 UBA and UBAA domains ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Biomol. NMR Assignments' _Citation.Journal_name_full . _Citation.Journal_volume 17 _Citation.Journal_issue 1 _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 101 _Citation.Page_last 106 _Citation.Year 2023 _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 Gwen Buel . R. . . 51768 1 2 Xiang Chen . . . . 51768 1 3 Olumide Kayode . . . . 51768 1 4 Anthony Cruz . . . . 51768 1 5 Kylie Walters . J. . . 51768 1 stop_ save_ save_citations_2 _Citation.Sf_category citations _Citation.Sf_framecode citations_2 _Citation.Entry_ID 51768 _Citation.ID 2 _Citation.Name . _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID . _Citation.DOI . _Citation.Full_citation . _Citation.Title ; 1H, 15N, 13C backbone resonance assignments for UBQLN1 UBA and UBAA domains ; _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev Structure _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first . _Citation.Page_last . _Citation.Year . _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Gwen Buel . R. . . 51768 2 2 Xiang Chen . . . . 51768 2 3 Olumide Kayode . . . . 51768 2 4 Anthony Cruz . . . . 51768 2 5 Kylie Walters . J. . . 51768 2 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 51768 _Assembly.ID 1 _Assembly.Name 'UBQLN1 514-586' _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 yes _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange yes _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 'UBQLN1 514-586' 1 $entity_1 . . yes native yes no . . . 51768 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 51768 _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 ; TAGTTEPGHQQFIQQMLQAL AGVNPQLQNPEVRFQQQLEQ LSAMGFLNREANLQALIATG GDINAAIERLLGS ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states yes _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 73 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 514 THR . 51768 1 2 515 ALA . 51768 1 3 516 GLY . 51768 1 4 517 THR . 51768 1 5 518 THR . 51768 1 6 519 GLU . 51768 1 7 520 PRO . 51768 1 8 521 GLY . 51768 1 9 522 HIS . 51768 1 10 523 GLN . 51768 1 11 524 GLN . 51768 1 12 525 PHE . 51768 1 13 526 ILE . 51768 1 14 527 GLN . 51768 1 15 528 GLN . 51768 1 16 529 MET . 51768 1 17 530 LEU . 51768 1 18 531 GLN . 51768 1 19 532 ALA . 51768 1 20 533 LEU . 51768 1 21 534 ALA . 51768 1 22 535 GLY . 51768 1 23 536 VAL . 51768 1 24 537 ASN . 51768 1 25 538 PRO . 51768 1 26 539 GLN . 51768 1 27 540 LEU . 51768 1 28 541 GLN . 51768 1 29 542 ASN . 51768 1 30 543 PRO . 51768 1 31 544 GLU . 51768 1 32 545 VAL . 51768 1 33 546 ARG . 51768 1 34 547 PHE . 51768 1 35 548 GLN . 51768 1 36 549 GLN . 51768 1 37 550 GLN . 51768 1 38 551 LEU . 51768 1 39 552 GLU . 51768 1 40 553 GLN . 51768 1 41 554 LEU . 51768 1 42 555 SER . 51768 1 43 556 ALA . 51768 1 44 557 MET . 51768 1 45 558 GLY . 51768 1 46 559 PHE . 51768 1 47 560 LEU . 51768 1 48 561 ASN . 51768 1 49 562 ARG . 51768 1 50 563 GLU . 51768 1 51 564 ALA . 51768 1 52 565 ASN . 51768 1 53 566 LEU . 51768 1 54 567 GLN . 51768 1 55 568 ALA . 51768 1 56 569 LEU . 51768 1 57 570 ILE . 51768 1 58 571 ALA . 51768 1 59 572 THR . 51768 1 60 573 GLY . 51768 1 61 574 GLY . 51768 1 62 575 ASP . 51768 1 63 576 ILE . 51768 1 64 577 ASN . 51768 1 65 578 ALA . 51768 1 66 579 ALA . 51768 1 67 580 ILE . 51768 1 68 581 GLU . 51768 1 69 582 ARG . 51768 1 70 583 LEU . 51768 1 71 584 LEU . 51768 1 72 585 GLY . 51768 1 73 586 SER . 51768 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 . THR 1 1 51768 1 . ALA 2 2 51768 1 . GLY 3 3 51768 1 . THR 4 4 51768 1 . THR 5 5 51768 1 . GLU 6 6 51768 1 . PRO 7 7 51768 1 . GLY 8 8 51768 1 . HIS 9 9 51768 1 . GLN 10 10 51768 1 . GLN 11 11 51768 1 . PHE 12 12 51768 1 . ILE 13 13 51768 1 . GLN 14 14 51768 1 . GLN 15 15 51768 1 . MET 16 16 51768 1 . LEU 17 17 51768 1 . GLN 18 18 51768 1 . ALA 19 19 51768 1 . LEU 20 20 51768 1 . ALA 21 21 51768 1 . GLY 22 22 51768 1 . VAL 23 23 51768 1 . ASN 24 24 51768 1 . PRO 25 25 51768 1 . GLN 26 26 51768 1 . LEU 27 27 51768 1 . GLN 28 28 51768 1 . ASN 29 29 51768 1 . PRO 30 30 51768 1 . GLU 31 31 51768 1 . VAL 32 32 51768 1 . ARG 33 33 51768 1 . PHE 34 34 51768 1 . GLN 35 35 51768 1 . GLN 36 36 51768 1 . GLN 37 37 51768 1 . LEU 38 38 51768 1 . GLU 39 39 51768 1 . GLN 40 40 51768 1 . LEU 41 41 51768 1 . SER 42 42 51768 1 . ALA 43 43 51768 1 . MET 44 44 51768 1 . GLY 45 45 51768 1 . PHE 46 46 51768 1 . LEU 47 47 51768 1 . ASN 48 48 51768 1 . ARG 49 49 51768 1 . GLU 50 50 51768 1 . ALA 51 51 51768 1 . ASN 52 52 51768 1 . LEU 53 53 51768 1 . GLN 54 54 51768 1 . ALA 55 55 51768 1 . LEU 56 56 51768 1 . ILE 57 57 51768 1 . ALA 58 58 51768 1 . THR 59 59 51768 1 . GLY 60 60 51768 1 . GLY 61 61 51768 1 . ASP 62 62 51768 1 . ILE 63 63 51768 1 . ASN 64 64 51768 1 . ALA 65 65 51768 1 . ALA 66 66 51768 1 . ILE 67 67 51768 1 . GLU 68 68 51768 1 . ARG 69 69 51768 1 . LEU 70 70 51768 1 . LEU 71 71 51768 1 . GLY 72 72 51768 1 . SER 73 73 51768 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 51768 _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 . . . . . . . . . . . . . 51768 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 51768 _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 . . pGEX-6P-3 . . . 51768 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 51768 _Sample.ID 1 _Sample.Name 'UBQLN1 514-586' _Sample.Type solution _Sample.Sub_type . _Sample.Details '0.35 mM protein in 10 mM MOPS, 6.5, 50 mM NaCl, 5 mM DTT, 10 uM zinc sulfate, 1 mM pefabloc, 0.1% NaN3, and 5% 2H2O/95% 1H2O.' _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 'UBQLN1 514-586' '[U-100% 13C; U-100% 15N; U-80% 2H]' . . 1 $entity_1 . . 0.35 . . mM . . . . 51768 1 2 MOPS 'natural abundance' . . . . . . 10 . . mM . . . . 51768 1 3 NaCl 'natural abundance' . . . . . . 50 . . mM . . . . 51768 1 4 DTT 'natural abundance' . . . . . . 5 . . mM . . . . 51768 1 5 'zinc sulfate' 'natural abundance' . . . . . . 10 . . uM . . . . 51768 1 6 pefabloc 'natural abundance' . . . . . . 1 . . mM . . . . 51768 1 7 NaN3 'natural abundance' . . . . . . 0.1 . . % . . . . 51768 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 51768 _Sample_condition_list.ID 1 _Sample_condition_list.Name 'UBQLN1 514-586' _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' 60 . mM 51768 1 pH 6.5 . pH 51768 1 pressure 1 . atm 51768 1 temperature 298.15 . K 51768 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 51768 _Software.ID 1 _Software.Type . _Software.Name NMRPipe _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 51768 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 51768 _Software.ID 2 _Software.Type . _Software.Name XEASY _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 51768 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 51768 _Software.ID 3 _Software.Type . _Software.Name TOPSPIN _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 51768 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 51768 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name Bruker600 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_3 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_3 _NMR_spectrometer.Entry_ID 51768 _NMR_spectrometer.ID 2 _NMR_spectrometer.Name Bruker800 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ ############################# # NMR applied experiments # ############################# save_experiment_list_1 _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list_1 _Experiment_list.Entry_ID 51768 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '3D HNCACO' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51768 1 2 '3D HNCO' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51768 1 3 '3D HNCACB' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51768 1 4 '3D CBCACONH' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51768 1 5 '3D 15N-separated NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_3 . . . . . . . . . . . . . . . . . 51768 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 51768 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name Chemical_shift_reference_1 _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 water 'methyl carbons' . . . . ppm 43.253 na direct 1 . . . . . 51768 1 H 1 water protons . . . . ppm 4.771 na direct 1 . . . . . 51768 1 N 15 water nitrogen . . . . ppm 117.350 na direct 1 . . . . . 51768 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 51768 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name UBQLN1_BMRB _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '3D HNCACO' . . . 51768 1 2 '3D HNCO' . . . 51768 1 3 '3D HNCACB' . . . 51768 1 4 '3D CBCACONH' . . . 51768 1 5 '3D 15N-separated NOESY' . . . 51768 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 2 $software_2 . . 51768 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 1 1 THR H H 1 8.241 0.01 . 1 . . . . . 514 THR HN . 51768 1 2 . 1 . 1 1 1 THR C C 13 174.216 0.15 . 1 . . . . . 514 THR C . 51768 1 3 . 1 . 1 1 1 THR CA C 13 61.824 0.15 . 1 . . . . . 514 THR CA . 51768 1 4 . 1 . 1 1 1 THR CB C 13 69.362 0.15 . 1 . . . . . 514 THR CB . 51768 1 5 . 1 . 1 1 1 THR N N 15 115.597 0.2 . 1 . . . . . 514 THR N . 51768 1 6 . 1 . 1 2 2 ALA H H 1 8.294 0.01 . 1 . . . . . 515 ALA HN . 51768 1 7 . 1 . 1 2 2 ALA HA H 1 4.314 0.01 . 1 . . . . . 515 ALA HA . 51768 1 8 . 1 . 1 2 2 ALA C C 13 177.914 0.15 . 1 . . . . . 515 ALA C . 51768 1 9 . 1 . 1 2 2 ALA CA C 13 52.644 0.15 . 1 . . . . . 515 ALA CA . 51768 1 10 . 1 . 1 2 2 ALA CB C 13 18.902 0.15 . 1 . . . . . 515 ALA CB . 51768 1 11 . 1 . 1 2 2 ALA N N 15 126.242 0.2 . 1 . . . . . 515 ALA N . 51768 1 12 . 1 . 1 3 3 GLY H H 1 8.38 0.01 . 1 . . . . . 516 GLY HN . 51768 1 13 . 1 . 1 3 3 GLY HA2 H 1 3.918 0.01 . 2 . . . . . 516 GLY HA . 51768 1 14 . 1 . 1 3 3 GLY HA3 H 1 3.918 0.01 . 2 . . . . . 516 GLY HA . 51768 1 15 . 1 . 1 3 3 GLY C C 13 174.126 0.15 . 1 . . . . . 516 GLY C . 51768 1 16 . 1 . 1 3 3 GLY CA C 13 45.197 0.15 . 1 . . . . . 516 GLY CA . 51768 1 17 . 1 . 1 3 3 GLY N N 15 108.049 0.2 . 1 . . . . . 516 GLY N . 51768 1 18 . 1 . 1 4 4 THR H H 1 8.042 0.01 . 1 . . . . . 517 THR HN . 51768 1 19 . 1 . 1 4 4 THR HA H 1 4.349 0.01 . 1 . . . . . 517 THR HA . 51768 1 20 . 1 . 1 4 4 THR C C 13 174.466 0.15 . 1 . . . . . 517 THR C . 51768 1 21 . 1 . 1 4 4 THR CA C 13 61.619 0.15 . 1 . . . . . 517 THR CA . 51768 1 22 . 1 . 1 4 4 THR CB C 13 69.667 0.15 . 1 . . . . . 517 THR CB . 51768 1 23 . 1 . 1 4 4 THR N N 15 113.254 0.2 . 1 . . . . . 517 THR N . 51768 1 24 . 1 . 1 5 5 THR H H 1 8.206 0.01 . 1 . . . . . 518 THR HN . 51768 1 25 . 1 . 1 5 5 THR HA H 1 4.352 0.01 . 1 . . . . . 518 THR HA . 51768 1 26 . 1 . 1 5 5 THR C C 13 174.206 0.15 . 1 . . . . . 518 THR C . 51768 1 27 . 1 . 1 5 5 THR CA C 13 61.638 0.15 . 1 . . . . . 518 THR CA . 51768 1 28 . 1 . 1 5 5 THR CB C 13 69.667 0.15 . 1 . . . . . 518 THR CB . 51768 1 29 . 1 . 1 5 5 THR N N 15 115.961 0.2 . 1 . . . . . 518 THR N . 51768 1 30 . 1 . 1 6 6 GLU H H 1 8.431 0.01 . 1 . . . . . 519 GLU HN . 51768 1 31 . 1 . 1 6 6 GLU HA H 1 4.16 0.01 . 1 . . . . . 519 GLU HA . 51768 1 32 . 1 . 1 6 6 GLU C C 13 174.486 0.15 . 1 . . . . . 519 GLU C . 51768 1 33 . 1 . 1 6 6 GLU CA C 13 54.301 0.15 . 1 . . . . . 519 GLU CA . 51768 1 34 . 1 . 1 6 6 GLU CB C 13 29.153 0.15 . 1 . . . . . 519 GLU CB . 51768 1 35 . 1 . 1 6 6 GLU N N 15 124.862 0.2 . 1 . . . . . 519 GLU N . 51768 1 36 . 1 . 1 7 7 PRO HA H 1 4.301 0.01 . 1 . . . . . 520 PRO HA . 51768 1 37 . 1 . 1 7 7 PRO C C 13 177.562 0.15 . 1 . . . . . 520 PRO C . 51768 1 38 . 1 . 1 7 7 PRO CA C 13 63.527 0.15 . 1 . . . . . 520 PRO CA . 51768 1 39 . 1 . 1 7 7 PRO CB C 13 31.445 0.15 . 1 . . . . . 520 PRO CB . 51768 1 40 . 1 . 1 8 8 GLY H H 1 8.532 0.01 . 1 . . . . . 521 GLY HN . 51768 1 41 . 1 . 1 8 8 GLY HA2 H 1 3.87 0.01 . 2 . . . . . 521 GLY HA . 51768 1 42 . 1 . 1 8 8 GLY HA3 H 1 3.87 0.01 . 2 . . . . . 521 GLY HA . 51768 1 43 . 1 . 1 8 8 GLY C C 13 174.346 0.15 . 1 . . . . . 521 GLY C . 51768 1 44 . 1 . 1 8 8 GLY CA C 13 45.33 0.15 . 1 . . . . . 521 GLY CA . 51768 1 45 . 1 . 1 8 8 GLY N N 15 108.491 0.2 . 1 . . . . . 521 GLY N . 51768 1 46 . 1 . 1 9 9 HIS H H 1 8.214 0.01 . 1 . . . . . 522 HIS HN . 51768 1 47 . 1 . 1 9 9 HIS C C 13 175.345 0.15 . 1 . . . . . 522 HIS C . 51768 1 48 . 1 . 1 9 9 HIS CA C 13 56.56 0.15 . 1 . . . . . 522 HIS CA . 51768 1 49 . 1 . 1 9 9 HIS CB C 13 29.762 0.15 . 1 . . . . . 522 HIS CB . 51768 1 50 . 1 . 1 9 9 HIS N N 15 119.188 0.2 . 1 . . . . . 522 HIS N . 51768 1 51 . 1 . 1 10 10 GLN H H 1 8.429 0.01 . 1 . . . . . 523 GLN HN . 51768 1 52 . 1 . 1 10 10 GLN HA H 1 4.213 0.01 . 1 . . . . . 523 GLN HA . 51768 1 53 . 1 . 1 10 10 GLN C C 13 175.195 0.15 . 1 . . . . . 523 GLN C . 51768 1 54 . 1 . 1 10 10 GLN CA C 13 56.807 0.15 . 1 . . . . . 523 GLN CA . 51768 1 55 . 1 . 1 10 10 GLN CB C 13 28.322 0.15 . 1 . . . . . 523 GLN CB . 51768 1 56 . 1 . 1 10 10 GLN N N 15 120.458 0.2 . 1 . . . . . 523 GLN N . 51768 1 57 . 1 . 1 11 11 GLN H H 1 8.43 0.01 . 1 . . . . . 524 GLN HN . 51768 1 58 . 1 . 1 11 11 GLN HA H 1 4.158 0.01 . 1 . . . . . 524 GLN HA . 51768 1 59 . 1 . 1 11 11 GLN C C 13 176.245 0.15 . 1 . . . . . 524 GLN C . 51768 1 60 . 1 . 1 11 11 GLN CA C 13 56.567 0.15 . 1 . . . . . 524 GLN CA . 51768 1 61 . 1 . 1 11 11 GLN CB C 13 28.401 0.15 . 1 . . . . . 524 GLN CB . 51768 1 62 . 1 . 1 11 11 GLN N N 15 120.044 0.2 . 1 . . . . . 524 GLN N . 51768 1 63 . 1 . 1 12 12 PHE H H 1 8.164 0.01 . 1 . . . . . 525 PHE HN . 51768 1 64 . 1 . 1 12 12 PHE HA H 1 4.529 0.01 . 1 . . . . . 525 PHE HA . 51768 1 65 . 1 . 1 12 12 PHE C C 13 176.245 0.15 . 1 . . . . . 525 PHE C . 51768 1 66 . 1 . 1 12 12 PHE CA C 13 58.65 0.15 . 1 . . . . . 525 PHE CA . 51768 1 67 . 1 . 1 12 12 PHE CB C 13 38.911 0.15 . 1 . . . . . 525 PHE CB . 51768 1 68 . 1 . 1 12 12 PHE N N 15 120.504 0.2 . 1 . . . . . 525 PHE N . 51768 1 69 . 1 . 1 13 13 ILE H H 1 8.008 0.01 . 1 . . . . . 526 ILE HN . 51768 1 70 . 1 . 1 13 13 ILE HA H 1 3.915 0.01 . 1 . . . . . 526 ILE HA . 51768 1 71 . 1 . 1 13 13 ILE C C 13 176.495 0.15 . 1 . . . . . 526 ILE C . 51768 1 72 . 1 . 1 13 13 ILE CA C 13 61.866 0.15 . 1 . . . . . 526 ILE CA . 51768 1 73 . 1 . 1 13 13 ILE CB C 13 37.645 0.15 . 1 . . . . . 526 ILE CB . 51768 1 74 . 1 . 1 13 13 ILE N N 15 121.505 0.2 . 1 . . . . . 526 ILE N . 51768 1 75 . 1 . 1 14 14 GLN H H 1 8.255 0.01 . 1 . . . . . 527 GLN HN . 51768 1 76 . 1 . 1 14 14 GLN HA H 1 4.076 0.01 . 1 . . . . . 527 GLN HA . 51768 1 77 . 1 . 1 14 14 GLN C C 13 176.835 0.15 . 1 . . . . . 527 GLN C . 51768 1 78 . 1 . 1 14 14 GLN CA C 13 57.092 0.15 . 1 . . . . . 527 GLN CA . 51768 1 79 . 1 . 1 14 14 GLN CB C 13 28.219 0.15 . 1 . . . . . 527 GLN CB . 51768 1 80 . 1 . 1 14 14 GLN N N 15 121.921 0.2 . 1 . . . . . 527 GLN N . 51768 1 81 . 1 . 1 15 15 GLN H H 1 8.28 0.01 . 1 . . . . . 528 GLN HN . 51768 1 82 . 1 . 1 15 15 GLN HA H 1 4.105 0.01 . 1 . . . . . 528 GLN HA . 51768 1 83 . 1 . 1 15 15 GLN C C 13 176.835 0.15 . 1 . . . . . 528 GLN C . 51768 1 84 . 1 . 1 15 15 GLN CA C 13 56.728 0.15 . 1 . . . . . 528 GLN CA . 51768 1 85 . 1 . 1 15 15 GLN CB C 13 28.298 0.15 . 1 . . . . . 528 GLN CB . 51768 1 86 . 1 . 1 15 15 GLN N N 15 120.177 0.2 . 1 . . . . . 528 GLN N . 51768 1 87 . 1 . 1 16 16 MET H H 1 8.208 0.01 . 1 . . . . . 529 MET HN . 51768 1 88 . 1 . 1 16 16 MET HA H 1 4.236 0.01 . 1 . . . . . 529 MET HA . 51768 1 89 . 1 . 1 16 16 MET C C 13 176.905 0.15 . 1 . . . . . 529 MET C . 51768 1 90 . 1 . 1 16 16 MET CA C 13 56.535 0.15 . 1 . . . . . 529 MET CA . 51768 1 91 . 1 . 1 16 16 MET CB C 13 31.996 0.15 . 1 . . . . . 529 MET CB . 51768 1 92 . 1 . 1 16 16 MET N N 15 118.424 0.2 . 1 . . . . . 529 MET N . 51768 1 93 . 1 . 1 17 17 LEU H H 1 8.186 0.01 . 1 . . . . . 530 LEU HN . 51768 1 94 . 1 . 1 17 17 LEU HA H 1 4.178 0.01 . 1 . . . . . 530 LEU HA . 51768 1 95 . 1 . 1 17 17 LEU C C 13 178.234 0.15 . 1 . . . . . 530 LEU C . 51768 1 96 . 1 . 1 17 17 LEU CA C 13 56.19 0.15 . 1 . . . . . 530 LEU CA . 51768 1 97 . 1 . 1 17 17 LEU CB C 13 41.219 0.15 . 1 . . . . . 530 LEU CB . 51768 1 98 . 1 . 1 17 17 LEU N N 15 121.47 0.2 . 1 . . . . . 530 LEU N . 51768 1 99 . 1 . 1 18 18 GLN H H 1 8.161 0.01 . 1 . . . . . 531 GLN HN . 51768 1 100 . 1 . 1 18 18 GLN HA H 1 4.176 0.01 . 1 . . . . . 531 GLN HA . 51768 1 101 . 1 . 1 18 18 GLN C C 13 176.355 0.15 . 1 . . . . . 531 GLN C . 51768 1 102 . 1 . 1 18 18 GLN CA C 13 56.546 0.15 . 1 . . . . . 531 GLN CA . 51768 1 103 . 1 . 1 18 18 GLN CB C 13 28.482 0.15 . 1 . . . . . 531 GLN CB . 51768 1 104 . 1 . 1 18 18 GLN N N 15 119.63 0.2 . 1 . . . . . 531 GLN N . 51768 1 105 . 1 . 1 19 19 ALA H H 1 8.073 0.01 . 1 . . . . . 532 ALA HN . 51768 1 106 . 1 . 1 19 19 ALA HA H 1 4.248 0.01 . 1 . . . . . 532 ALA HA . 51768 1 107 . 1 . 1 19 19 ALA C C 13 178.214 0.15 . 1 . . . . . 532 ALA C . 51768 1 108 . 1 . 1 19 19 ALA CA C 13 53.03 0.15 . 1 . . . . . 532 ALA CA . 51768 1 109 . 1 . 1 19 19 ALA CB C 13 18.414 0.15 . 1 . . . . . 532 ALA CB . 51768 1 110 . 1 . 1 19 19 ALA N N 15 123.483 0.2 . 1 . . . . . 532 ALA N . 51768 1 111 . 1 . 1 20 20 LEU H H 1 8.01 0.01 . 1 . . . . . 533 LEU HN . 51768 1 112 . 1 . 1 20 20 LEU HA H 1 4.204 0.01 . 1 . . . . . 533 LEU HA . 51768 1 113 . 1 . 1 20 20 LEU C C 13 177.285 0.15 . 1 . . . . . 533 LEU C . 51768 1 114 . 1 . 1 20 20 LEU CA C 13 55.281 0.15 . 1 . . . . . 533 LEU CA . 51768 1 115 . 1 . 1 20 20 LEU CB C 13 41.539 0.15 . 1 . . . . . 533 LEU CB . 51768 1 116 . 1 . 1 20 20 LEU N N 15 119.969 0.2 . 1 . . . . . 533 LEU N . 51768 1 117 . 1 . 1 21 21 ALA H H 1 8.012 0.01 . 1 . . . . . 534 ALA HN . 51768 1 118 . 1 . 1 21 21 ALA HA H 1 4.266 0.01 . 1 . . . . . 534 ALA HA . 51768 1 119 . 1 . 1 21 21 ALA C C 13 178.074 0.15 . 1 . . . . . 534 ALA C . 51768 1 120 . 1 . 1 21 21 ALA CA C 13 52.748 0.15 . 1 . . . . . 534 ALA CA . 51768 1 121 . 1 . 1 21 21 ALA CB C 13 18.719 0.15 . 1 . . . . . 534 ALA CB . 51768 1 122 . 1 . 1 21 21 ALA N N 15 123.144 0.2 . 1 . . . . . 534 ALA N . 51768 1 123 . 1 . 1 22 22 GLY H H 1 8.532 0.01 . 1 . . . . . 535 GLY HN . 51768 1 124 . 1 . 1 22 22 GLY HA2 H 1 3.917 0.01 . 2 . . . . . 535 GLY HA . 51768 1 125 . 1 . 1 22 22 GLY HA3 H 1 3.917 0.01 . 2 . . . . . 535 GLY HA . 51768 1 126 . 1 . 1 22 22 GLY C C 13 174.346 0.15 . 1 . . . . . 535 GLY C . 51768 1 127 . 1 . 1 22 22 GLY CA C 13 45.33 0.15 . 1 . . . . . 535 GLY CA . 51768 1 128 . 1 . 1 22 22 GLY N N 15 108.491 0.2 . 1 . . . . . 535 GLY N . 51768 1 129 . 1 . 1 23 23 VAL H H 1 7.811 0.01 . 1 . . . . . 536 VAL HN . 51768 1 130 . 1 . 1 23 23 VAL HA H 1 3.987 0.01 . 1 . . . . . 536 VAL HA . 51768 1 131 . 1 . 1 23 23 VAL C C 13 175.385 0.15 . 1 . . . . . 536 VAL C . 51768 1 132 . 1 . 1 23 23 VAL CA C 13 61.863 0.15 . 1 . . . . . 536 VAL CA . 51768 1 133 . 1 . 1 23 23 VAL CB C 13 32.189 0.15 . 1 . . . . . 536 VAL CB . 51768 1 134 . 1 . 1 23 23 VAL N N 15 118.387 0.2 . 1 . . . . . 536 VAL N . 51768 1 135 . 1 . 1 24 24 ASN H H 1 8.495 0.01 . 1 . . . . . 537 ASN HN . 51768 1 136 . 1 . 1 24 24 ASN HA H 1 4.946 0.01 . 1 . . . . . 537 ASN HA . 51768 1 137 . 1 . 1 24 24 ASN C C 13 173.686 0.15 . 1 . . . . . 537 ASN C . 51768 1 138 . 1 . 1 24 24 ASN CA C 13 51.005 0.15 . 1 . . . . . 537 ASN CA . 51768 1 139 . 1 . 1 24 24 ASN CB C 13 38.566 0.15 . 1 . . . . . 537 ASN CB . 51768 1 140 . 1 . 1 24 24 ASN N N 15 122.91 0.2 . 1 . . . . . 537 ASN N . 51768 1 141 . 1 . 1 25 25 PRO HA H 1 3.737 0.01 . 1 . . . . . 538 PRO HA . 51768 1 142 . 1 . 1 25 25 PRO C C 13 177.189 0.15 . 1 . . . . . 538 PRO C . 51768 1 143 . 1 . 1 25 25 PRO CA C 13 63.736 0.15 . 1 . . . . . 538 PRO CA . 51768 1 144 . 1 . 1 25 25 PRO CB C 13 31.545 0.15 . 1 . . . . . 538 PRO CB . 51768 1 145 . 1 . 1 26 26 GLN H H 1 8.308 0.01 . 1 . . . . . 539 GLN HN . 51768 1 146 . 1 . 1 26 26 GLN HA H 1 4.195 0.01 . 1 . . . . . 539 GLN HA . 51768 1 147 . 1 . 1 26 26 GLN C C 13 176.095 0.15 . 1 . . . . . 539 GLN C . 51768 1 148 . 1 . 1 26 26 GLN CA C 13 56.306 0.15 . 1 . . . . . 539 GLN CA . 51768 1 149 . 1 . 1 26 26 GLN CB C 13 28.253 0.15 . 1 . . . . . 539 GLN CB . 51768 1 150 . 1 . 1 26 26 GLN N N 15 117.973 0.2 . 1 . . . . . 539 GLN N . 51768 1 151 . 1 . 1 27 27 LEU H H 1 7.864 0.01 . 1 . . . . . 540 LEU HN . 51768 1 152 . 1 . 1 27 27 LEU HA H 1 4.252 0.01 . 1 . . . . . 540 LEU HA . 51768 1 153 . 1 . 1 27 27 LEU C C 13 176.855 0.15 . 1 . . . . . 540 LEU C . 51768 1 154 . 1 . 1 27 27 LEU CA C 13 54.905 0.15 . 1 . . . . . 540 LEU CA . 51768 1 155 . 1 . 1 27 27 LEU CB C 13 41.417 0.15 . 1 . . . . . 540 LEU CB . 51768 1 156 . 1 . 1 27 27 LEU N N 15 120.412 0.2 . 1 . . . . . 540 LEU N . 51768 1 157 . 1 . 1 28 28 GLN H H 1 7.973 0.01 . 1 . . . . . 541 GLN HN . 51768 1 158 . 1 . 1 28 28 GLN HA H 1 4.327 0.01 . 1 . . . . . 541 GLN HA . 51768 1 159 . 1 . 1 28 28 GLN C C 13 175.195 0.15 . 1 . . . . . 541 GLN C . 51768 1 160 . 1 . 1 28 28 GLN CA C 13 55.379 0.15 . 1 . . . . . 541 GLN CA . 51768 1 161 . 1 . 1 28 28 GLN CB C 13 29.249 0.15 . 1 . . . . . 541 GLN CB . 51768 1 162 . 1 . 1 28 28 GLN N N 15 118.801 0.2 . 1 . . . . . 541 GLN N . 51768 1 163 . 1 . 1 29 29 ASN H H 1 8.403 0.01 . 1 . . . . . 542 ASN HN . 51768 1 164 . 1 . 1 29 29 ASN HA H 1 4.811 0.01 . 1 . . . . . 542 ASN HA . 51768 1 165 . 1 . 1 29 29 ASN C C 13 174.366 0.15 . 1 . . . . . 542 ASN C . 51768 1 166 . 1 . 1 29 29 ASN CA C 13 51.464 0.15 . 1 . . . . . 542 ASN CA . 51768 1 167 . 1 . 1 29 29 ASN CB C 13 37.939 0.15 . 1 . . . . . 542 ASN CB . 51768 1 168 . 1 . 1 29 29 ASN N N 15 120.692 0.2 . 1 . . . . . 542 ASN N . 51768 1 169 . 1 . 1 30 30 PRO C C 13 176.289 0.15 . 1 . . . . . 543 PRO C . 51768 1 170 . 1 . 1 30 30 PRO CA C 13 65.093 0.15 . 1 . . . . . 543 PRO CA . 51768 1 171 . 1 . 1 30 30 PRO CB C 13 31.655 0.15 . 1 . . . . . 543 PRO CB . 51768 1 172 . 1 . 1 31 31 GLU H H 1 8.708 0.01 . 1 . . . . . 544 GLU HN . 51768 1 173 . 1 . 1 31 31 GLU HA H 1 3.84 0.01 . 1 . . . . . 544 GLU HA . 51768 1 174 . 1 . 1 31 31 GLU C C 13 176.905 0.15 . 1 . . . . . 544 GLU C . 51768 1 175 . 1 . 1 31 31 GLU CA C 13 59.018 0.15 . 1 . . . . . 544 GLU CA . 51768 1 176 . 1 . 1 31 31 GLU CB C 13 28.459 0.15 . 1 . . . . . 544 GLU CB . 51768 1 177 . 1 . 1 31 31 GLU N N 15 116.315 0.2 . 1 . . . . . 544 GLU N . 51768 1 178 . 1 . 1 32 32 VAL H H 1 7.285 0.01 . 1 . . . . . 545 VAL HN . 51768 1 179 . 1 . 1 32 32 VAL HA H 1 3.851 0.01 . 1 . . . . . 545 VAL HA . 51768 1 180 . 1 . 1 32 32 VAL C C 13 178.424 0.15 . 1 . . . . . 545 VAL C . 51768 1 181 . 1 . 1 32 32 VAL CA C 13 64.182 0.15 . 1 . . . . . 545 VAL CA . 51768 1 182 . 1 . 1 32 32 VAL CB C 13 32.021 0.15 . 1 . . . . . 545 VAL CB . 51768 1 183 . 1 . 1 32 32 VAL N N 15 117.783 0.2 . 1 . . . . . 545 VAL N . 51768 1 184 . 1 . 1 33 33 ARG H H 1 7.98 0.01 . 1 . . . . . 546 ARG HN . 51768 1 185 . 1 . 1 33 33 ARG HA H 1 3.848 0.01 . 1 . . . . . 546 ARG HA . 51768 1 186 . 1 . 1 33 33 ARG C C 13 177.785 0.15 . 1 . . . . . 546 ARG C . 51768 1 187 . 1 . 1 33 33 ARG CA C 13 58.626 0.15 . 1 . . . . . 546 ARG CA . 51768 1 188 . 1 . 1 33 33 ARG CB C 13 29.885 0.15 . 1 . . . . . 546 ARG CB . 51768 1 189 . 1 . 1 33 33 ARG N N 15 120.873 0.2 . 1 . . . . . 546 ARG N . 51768 1 190 . 1 . 1 34 34 PHE H H 1 7.999 0.01 . 1 . . . . . 547 PHE HN . 51768 1 191 . 1 . 1 34 34 PHE HA H 1 5.54 0.01 . 1 . . . . . 547 PHE HA . 51768 1 192 . 1 . 1 34 34 PHE C C 13 175.215 0.15 . 1 . . . . . 547 PHE C . 51768 1 193 . 1 . 1 34 34 PHE CA C 13 54.548 0.15 . 1 . . . . . 547 PHE CA . 51768 1 194 . 1 . 1 34 34 PHE CB C 13 37.634 0.15 . 1 . . . . . 547 PHE CB . 51768 1 195 . 1 . 1 34 34 PHE N N 15 113.829 0.2 . 1 . . . . . 547 PHE N . 51768 1 196 . 1 . 1 35 35 GLN H H 1 7.246 0.01 . 1 . . . . . 548 GLN HN . 51768 1 197 . 1 . 1 35 35 GLN HA H 1 3.939 0.01 . 1 . . . . . 548 GLN HA . 51768 1 198 . 1 . 1 35 35 GLN C C 13 177.975 0.15 . 1 . . . . . 548 GLN C . 51768 1 199 . 1 . 1 35 35 GLN CA C 13 60.283 0.15 . 1 . . . . . 548 GLN CA . 51768 1 200 . 1 . 1 35 35 GLN CB C 13 28.305 0.15 . 1 . . . . . 548 GLN CB . 51768 1 201 . 1 . 1 35 35 GLN N N 15 120.169 0.2 . 1 . . . . . 548 GLN N . 51768 1 202 . 1 . 1 36 36 GLN H H 1 8.997 0.01 . 1 . . . . . 549 GLN HN . 51768 1 203 . 1 . 1 36 36 GLN HA H 1 4.091 0.01 . 1 . . . . . 549 GLN HA . 51768 1 204 . 1 . 1 36 36 GLN C C 13 178.269 0.15 . 1 . . . . . 549 GLN C . 51768 1 205 . 1 . 1 36 36 GLN CA C 13 59.111 0.15 . 1 . . . . . 549 GLN CA . 51768 1 206 . 1 . 1 36 36 GLN CB C 13 27.761 0.15 . 1 . . . . . 549 GLN CB . 51768 1 207 . 1 . 1 36 36 GLN N N 15 117.983 0.2 . 1 . . . . . 549 GLN N . 51768 1 208 . 1 . 1 37 37 GLN H H 1 9.097 0.01 . 1 . . . . . 550 GLN HN . 51768 1 209 . 1 . 1 37 37 GLN HA H 1 4.017 0.01 . 1 . . . . . 550 GLN HA . 51768 1 210 . 1 . 1 37 37 GLN C C 13 178.65 0.15 . 1 . . . . . 550 GLN C . 51768 1 211 . 1 . 1 37 37 GLN CA C 13 60.332 0.15 . 1 . . . . . 550 GLN CA . 51768 1 212 . 1 . 1 37 37 GLN CB C 13 28.438 0.15 . 1 . . . . . 550 GLN CB . 51768 1 213 . 1 . 1 37 37 GLN N N 15 120.733 0.2 . 1 . . . . . 550 GLN N . 51768 1 214 . 1 . 1 38 38 LEU H H 1 8.745 0.01 . 1 . . . . . 551 LEU HN . 51768 1 215 . 1 . 1 38 38 LEU HA H 1 3.838 0.01 . 1 . . . . . 551 LEU HA . 51768 1 216 . 1 . 1 38 38 LEU C C 13 180.265 0.15 . 1 . . . . . 551 LEU C . 51768 1 217 . 1 . 1 38 38 LEU CA C 13 58.176 0.15 . 1 . . . . . 551 LEU CA . 51768 1 218 . 1 . 1 38 38 LEU CB C 13 40.746 0.15 . 1 . . . . . 551 LEU CB . 51768 1 219 . 1 . 1 38 38 LEU N N 15 119.3 0.2 . 1 . . . . . 551 LEU N . 51768 1 220 . 1 . 1 39 39 GLU H H 1 7.911 0.01 . 1 . . . . . 552 GLU HN . 51768 1 221 . 1 . 1 39 39 GLU HA H 1 4.128 0.01 . 1 . . . . . 552 GLU HA . 51768 1 222 . 1 . 1 39 39 GLU C C 13 179.31 0.15 . 1 . . . . . 552 GLU C . 51768 1 223 . 1 . 1 39 39 GLU CA C 13 58.994 0.15 . 1 . . . . . 552 GLU CA . 51768 1 224 . 1 . 1 39 39 GLU CB C 13 28.665 0.15 . 1 . . . . . 552 GLU CB . 51768 1 225 . 1 . 1 39 39 GLU N N 15 120.507 0.2 . 1 . . . . . 552 GLU N . 51768 1 226 . 1 . 1 40 40 GLN H H 1 8.184 0.01 . 1 . . . . . 553 GLN HN . 51768 1 227 . 1 . 1 40 40 GLN HA H 1 4.09 0.01 . 1 . . . . . 553 GLN HA . 51768 1 228 . 1 . 1 40 40 GLN C C 13 178.7 0.15 . 1 . . . . . 553 GLN C . 51768 1 229 . 1 . 1 40 40 GLN CA C 13 58.843 0.15 . 1 . . . . . 553 GLN CA . 51768 1 230 . 1 . 1 40 40 GLN CB C 13 27.85 0.15 . 1 . . . . . 553 GLN CB . 51768 1 231 . 1 . 1 40 40 GLN N N 15 120.915 0.2 . 1 . . . . . 553 GLN N . 51768 1 232 . 1 . 1 41 41 LEU H H 1 8.533 0.01 . 1 . . . . . 554 LEU HN . 51768 1 233 . 1 . 1 41 41 LEU HA H 1 4.203 0.01 . 1 . . . . . 554 LEU HA . 51768 1 234 . 1 . 1 41 41 LEU C C 13 179.454 0.15 . 1 . . . . . 554 LEU C . 51768 1 235 . 1 . 1 41 41 LEU CA C 13 55.832 0.15 . 1 . . . . . 554 LEU CA . 51768 1 236 . 1 . 1 41 41 LEU CB C 13 40.807 0.15 . 1 . . . . . 554 LEU CB . 51768 1 237 . 1 . 1 41 41 LEU N N 15 118.43 0.2 . 1 . . . . . 554 LEU N . 51768 1 238 . 1 . 1 42 42 SER H H 1 7.894 0.01 . 1 . . . . . 555 SER HN . 51768 1 239 . 1 . 1 42 42 SER HA H 1 4.089 0.01 . 1 . . . . . 555 SER HA . 51768 1 240 . 1 . 1 42 42 SER C C 13 178.41 0.15 . 1 . . . . . 555 SER C . 51768 1 241 . 1 . 1 42 42 SER CA C 13 61.624 0.15 . 1 . . . . . 555 SER CA . 51768 1 242 . 1 . 1 42 42 SER CB C 13 62.772 0.15 . 1 . . . . . 555 SER CB . 51768 1 243 . 1 . 1 42 42 SER N N 15 114.684 0.2 . 1 . . . . . 555 SER N . 51768 1 244 . 1 . 1 43 43 ALA H H 1 7.959 0.01 . 1 . . . . . 556 ALA HN . 51768 1 245 . 1 . 1 43 43 ALA HA H 1 4.256 0.01 . 1 . . . . . 556 ALA HA . 51768 1 246 . 1 . 1 43 43 ALA C C 13 179.052 0.15 . 1 . . . . . 556 ALA C . 51768 1 247 . 1 . 1 43 43 ALA CA C 13 54.47 0.15 . 1 . . . . . 556 ALA CA . 51768 1 248 . 1 . 1 43 43 ALA CB C 13 17.499 0.15 . 1 . . . . . 556 ALA CB . 51768 1 249 . 1 . 1 43 43 ALA N N 15 124.55 0.2 . 1 . . . . . 556 ALA N . 51768 1 250 . 1 . 1 44 44 MET H H 1 7.687 0.01 . 1 . . . . . 557 MET HN . 51768 1 251 . 1 . 1 44 44 MET HA H 1 4.321 0.01 . 1 . . . . . 557 MET HA . 51768 1 252 . 1 . 1 44 44 MET C C 13 175.461 0.15 . 1 . . . . . 557 MET C . 51768 1 253 . 1 . 1 44 44 MET CA C 13 56.229 0.15 . 1 . . . . . 557 MET CA . 51768 1 254 . 1 . 1 44 44 MET CB C 13 33.973 0.15 . 1 . . . . . 557 MET CB . 51768 1 255 . 1 . 1 44 44 MET N N 15 115.361 0.2 . 1 . . . . . 557 MET N . 51768 1 256 . 1 . 1 45 45 GLY H H 1 7.803 0.01 . 1 . . . . . 558 GLY HN . 51768 1 257 . 1 . 1 45 45 GLY HA2 H 1 3.461 0.01 . 2 . . . . . 558 GLY HA2 . 51768 1 258 . 1 . 1 45 45 GLY HA3 H 1 4.002 0.01 . 2 . . . . . 558 GLY HA3 . 51768 1 259 . 1 . 1 45 45 GLY C C 13 173.257 0.15 . 1 . . . . . 558 GLY C . 51768 1 260 . 1 . 1 45 45 GLY CA C 13 44.841 0.15 . 1 . . . . . 558 GLY CA . 51768 1 261 . 1 . 1 45 45 GLY N N 15 105.492 0.2 . 1 . . . . . 558 GLY N . 51768 1 262 . 1 . 1 46 46 PHE H H 1 7.878 0.01 . 1 . . . . . 559 PHE HN . 51768 1 263 . 1 . 1 46 46 PHE HA H 1 4.546 0.01 . 1 . . . . . 559 PHE HA . 51768 1 264 . 1 . 1 46 46 PHE C C 13 175.947 0.15 . 1 . . . . . 559 PHE C . 51768 1 265 . 1 . 1 46 46 PHE CA C 13 57.937 0.15 . 1 . . . . . 559 PHE CA . 51768 1 266 . 1 . 1 46 46 PHE CB C 13 36.414 0.15 . 1 . . . . . 559 PHE CB . 51768 1 267 . 1 . 1 46 46 PHE N N 15 121.807 0.2 . 1 . . . . . 559 PHE N . 51768 1 268 . 1 . 1 47 47 LEU H H 1 8.197 0.01 . 1 . . . . . 560 LEU HN . 51768 1 269 . 1 . 1 47 47 LEU HA H 1 4.204 0.01 . 1 . . . . . 560 LEU HA . 51768 1 270 . 1 . 1 47 47 LEU C C 13 177.117 0.15 . 1 . . . . . 560 LEU C . 51768 1 271 . 1 . 1 47 47 LEU CA C 13 55.601 0.15 . 1 . . . . . 560 LEU CA . 51768 1 272 . 1 . 1 47 47 LEU CB C 13 41.605 0.15 . 1 . . . . . 560 LEU CB . 51768 1 273 . 1 . 1 47 47 LEU N N 15 122.465 0.2 . 1 . . . . . 560 LEU N . 51768 1 274 . 1 . 1 48 48 ASN H H 1 9.093 0.01 . 1 . . . . . 561 ASN HN . 51768 1 275 . 1 . 1 48 48 ASN HA H 1 4.791 0.01 . 1 . . . . . 561 ASN HA . 51768 1 276 . 1 . 1 48 48 ASN C C 13 173.407 0.15 . 1 . . . . . 561 ASN C . 51768 1 277 . 1 . 1 48 48 ASN CA C 13 51.888 0.15 . 1 . . . . . 561 ASN CA . 51768 1 278 . 1 . 1 48 48 ASN CB C 13 37.286 0.15 . 1 . . . . . 561 ASN CB . 51768 1 279 . 1 . 1 48 48 ASN N N 15 120.733 0.2 . 1 . . . . . 561 ASN N . 51768 1 280 . 1 . 1 49 49 ARG H H 1 8.292 0.01 . 1 . . . . . 562 ARG HN . 51768 1 281 . 1 . 1 49 49 ARG HA H 1 3.769 0.01 . 1 . . . . . 562 ARG HA . 51768 1 282 . 1 . 1 49 49 ARG C C 13 177.313 0.15 . 1 . . . . . 562 ARG C . 51768 1 283 . 1 . 1 49 49 ARG CA C 13 60.025 0.15 . 1 . . . . . 562 ARG CA . 51768 1 284 . 1 . 1 49 49 ARG CB C 13 29.824 0.15 . 1 . . . . . 562 ARG CB . 51768 1 285 . 1 . 1 49 49 ARG N N 15 126.259 0.2 . 1 . . . . . 562 ARG N . 51768 1 286 . 1 . 1 50 50 GLU H H 1 8.217 0.01 . 1 . . . . . 563 GLU HN . 51768 1 287 . 1 . 1 50 50 GLU HA H 1 3.996 0.01 . 1 . . . . . 563 GLU HA . 51768 1 288 . 1 . 1 50 50 GLU C C 13 178.764 0.15 . 1 . . . . . 563 GLU C . 51768 1 289 . 1 . 1 50 50 GLU CA C 13 59.558 0.15 . 1 . . . . . 563 GLU CA . 51768 1 290 . 1 . 1 50 50 GLU CB C 13 28.665 0.15 . 1 . . . . . 563 GLU CB . 51768 1 291 . 1 . 1 50 50 GLU N N 15 117.488 0.2 . 1 . . . . . 563 GLU N . 51768 1 292 . 1 . 1 51 51 ALA H H 1 7.547 0.01 . 1 . . . . . 564 ALA HN . 51768 1 293 . 1 . 1 51 51 ALA HA H 1 4.008 0.01 . 1 . . . . . 564 ALA HA . 51768 1 294 . 1 . 1 51 51 ALA C C 13 180.676 0.15 . 1 . . . . . 564 ALA C . 51768 1 295 . 1 . 1 51 51 ALA CA C 13 54.27 0.15 . 1 . . . . . 564 ALA CA . 51768 1 296 . 1 . 1 51 51 ALA CB C 13 17.194 0.15 . 1 . . . . . 564 ALA CB . 51768 1 297 . 1 . 1 51 51 ALA N N 15 122.797 0.2 . 1 . . . . . 564 ALA N . 51768 1 298 . 1 . 1 52 52 ASN H H 1 8.591 0.01 . 1 . . . . . 565 ASN HN . 51768 1 299 . 1 . 1 52 52 ASN HA H 1 4.081 0.01 . 1 . . . . . 565 ASN HA . 51768 1 300 . 1 . 1 52 52 ASN C C 13 176.961 0.15 . 1 . . . . . 565 ASN C . 51768 1 301 . 1 . 1 52 52 ASN CA C 13 55.493 0.15 . 1 . . . . . 565 ASN CA . 51768 1 302 . 1 . 1 52 52 ASN CB C 13 37.634 0.15 . 1 . . . . . 565 ASN CB . 51768 1 303 . 1 . 1 52 52 ASN N N 15 120.357 0.2 . 1 . . . . . 565 ASN N . 51768 1 304 . 1 . 1 53 53 LEU H H 1 8.363 0.01 . 1 . . . . . 566 LEU HN . 51768 1 305 . 1 . 1 53 53 LEU HA H 1 3.882 0.01 . 1 . . . . . 566 LEU HA . 51768 1 306 . 1 . 1 53 53 LEU C C 13 177.972 0.15 . 1 . . . . . 566 LEU C . 51768 1 307 . 1 . 1 53 53 LEU CA C 13 57.926 0.15 . 1 . . . . . 566 LEU CA . 51768 1 308 . 1 . 1 53 53 LEU CB C 13 40.929 0.15 . 1 . . . . . 566 LEU CB . 51768 1 309 . 1 . 1 53 53 LEU N N 15 120.062 0.2 . 1 . . . . . 566 LEU N . 51768 1 310 . 1 . 1 54 54 GLN H H 1 7.921 0.01 . 1 . . . . . 567 GLN HN . 51768 1 311 . 1 . 1 54 54 GLN HA H 1 4.091 0.01 . 1 . . . . . 567 GLN HA . 51768 1 312 . 1 . 1 54 54 GLN C C 13 178.938 0.15 . 1 . . . . . 567 GLN C . 51768 1 313 . 1 . 1 54 54 GLN CA C 13 58.619 0.15 . 1 . . . . . 567 GLN CA . 51768 1 314 . 1 . 1 54 54 GLN CB C 13 27.445 0.15 . 1 . . . . . 567 GLN CB . 51768 1 315 . 1 . 1 54 54 GLN N N 15 115.969 0.2 . 1 . . . . . 567 GLN N . 51768 1 316 . 1 . 1 55 55 ALA H H 1 8.098 0.01 . 1 . . . . . 568 ALA HN . 51768 1 317 . 1 . 1 55 55 ALA HA H 1 3.99 0.01 . 1 . . . . . 568 ALA HA . 51768 1 318 . 1 . 1 55 55 ALA C C 13 178.648 0.15 . 1 . . . . . 568 ALA C . 51768 1 319 . 1 . 1 55 55 ALA CA C 13 55.164 0.15 . 1 . . . . . 568 ALA CA . 51768 1 320 . 1 . 1 55 55 ALA CB C 13 17.499 0.15 . 1 . . . . . 568 ALA CB . 51768 1 321 . 1 . 1 55 55 ALA N N 15 121.702 0.2 . 1 . . . . . 568 ALA N . 51768 1 322 . 1 . 1 56 56 LEU H H 1 7.985 0.01 . 1 . . . . . 569 LEU HN . 51768 1 323 . 1 . 1 56 56 LEU HA H 1 3.614 0.01 . 1 . . . . . 569 LEU HA . 51768 1 324 . 1 . 1 56 56 LEU C C 13 178.848 0.15 . 1 . . . . . 569 LEU C . 51768 1 325 . 1 . 1 56 56 LEU CA C 13 56.798 0.15 . 1 . . . . . 569 LEU CA . 51768 1 326 . 1 . 1 56 56 LEU CB C 13 41.049 0.15 . 1 . . . . . 569 LEU CB . 51768 1 327 . 1 . 1 56 56 LEU N N 15 117.587 0.2 . 1 . . . . . 569 LEU N . 51768 1 328 . 1 . 1 57 57 ILE H H 1 8.59 0.01 . 1 . . . . . 570 ILE HN . 51768 1 329 . 1 . 1 57 57 ILE HA H 1 3.638 0.01 . 1 . . . . . 570 ILE HA . 51768 1 330 . 1 . 1 57 57 ILE C C 13 179.766 0.15 . 1 . . . . . 570 ILE C . 51768 1 331 . 1 . 1 57 57 ILE CA C 13 65.504 0.15 . 1 . . . . . 570 ILE CA . 51768 1 332 . 1 . 1 57 57 ILE CB C 13 37.792 0.15 . 1 . . . . . 570 ILE CB . 51768 1 333 . 1 . 1 57 57 ILE N N 15 119.849 0.2 . 1 . . . . . 570 ILE N . 51768 1 334 . 1 . 1 58 58 ALA H H 1 7.773 0.01 . 1 . . . . . 571 ALA HN . 51768 1 335 . 1 . 1 58 58 ALA HA H 1 4.153 0.01 . 1 . . . . . 571 ALA HA . 51768 1 336 . 1 . 1 58 58 ALA C C 13 178.99 0.15 . 1 . . . . . 571 ALA C . 51768 1 337 . 1 . 1 58 58 ALA CA C 13 54.477 0.15 . 1 . . . . . 571 ALA CA . 51768 1 338 . 1 . 1 58 58 ALA CB C 13 17.804 0.15 . 1 . . . . . 571 ALA CB . 51768 1 339 . 1 . 1 58 58 ALA N N 15 120.723 0.2 . 1 . . . . . 571 ALA N . 51768 1 340 . 1 . 1 59 59 THR H H 1 7.65 0.01 . 1 . . . . . 572 THR HN . 51768 1 341 . 1 . 1 59 59 THR HA H 1 4.521 0.01 . 1 . . . . . 572 THR HA . 51768 1 342 . 1 . 1 59 59 THR C C 13 176.02 0.15 . 1 . . . . . 572 THR C . 51768 1 343 . 1 . 1 59 59 THR CA C 13 60.475 0.15 . 1 . . . . . 572 THR CA . 51768 1 344 . 1 . 1 59 59 THR CB C 13 69.245 0.15 . 1 . . . . . 572 THR CB . 51768 1 345 . 1 . 1 59 59 THR N N 15 105.085 0.2 . 1 . . . . . 572 THR N . 51768 1 346 . 1 . 1 60 60 GLY H H 1 7.708 0.01 . 1 . . . . . 573 GLY HN . 51768 1 347 . 1 . 1 60 60 GLY HA2 H 1 3.964 0.01 . 2 . . . . . 573 GLY HA . 51768 1 348 . 1 . 1 60 60 GLY HA3 H 1 3.964 0.01 . 2 . . . . . 573 GLY HA . 51768 1 349 . 1 . 1 60 60 GLY C C 13 175.43 0.15 . 1 . . . . . 573 GLY C . 51768 1 350 . 1 . 1 60 60 GLY CA C 13 46.764 0.15 . 1 . . . . . 573 GLY CA . 51768 1 351 . 1 . 1 60 60 GLY N N 15 112.084 0.2 . 1 . . . . . 573 GLY N . 51768 1 352 . 1 . 1 61 61 GLY H H 1 8.836 0.01 . 1 . . . . . 574 GLY HN . 51768 1 353 . 1 . 1 61 61 GLY HA2 H 1 3.984 0.01 . 2 . . . . . 574 GLY HA . 51768 1 354 . 1 . 1 61 61 GLY HA3 H 1 3.984 0.01 . 2 . . . . . 574 GLY HA . 51768 1 355 . 1 . 1 61 61 GLY C C 13 171.953 0.15 . 1 . . . . . 574 GLY C . 51768 1 356 . 1 . 1 61 61 GLY CA C 13 45.246 0.15 . 1 . . . . . 574 GLY CA . 51768 1 357 . 1 . 1 61 61 GLY N N 15 105.626 0.2 . 1 . . . . . 574 GLY N . 51768 1 358 . 1 . 1 62 62 ASP H H 1 6.883 0.01 . 1 . . . . . 575 ASP HN . 51768 1 359 . 1 . 1 62 62 ASP HA H 1 4.561 0.01 . 1 . . . . . 575 ASP HA . 51768 1 360 . 1 . 1 62 62 ASP C C 13 176.578 0.15 . 1 . . . . . 575 ASP C . 51768 1 361 . 1 . 1 62 62 ASP CA C 13 53.304 0.15 . 1 . . . . . 575 ASP CA . 51768 1 362 . 1 . 1 62 62 ASP CB C 13 41.358 0.15 . 1 . . . . . 575 ASP CB . 51768 1 363 . 1 . 1 62 62 ASP N N 15 120.056 0.2 . 1 . . . . . 575 ASP N . 51768 1 364 . 1 . 1 63 63 ILE H H 1 8.766 0.01 . 1 . . . . . 576 ILE HN . 51768 1 365 . 1 . 1 63 63 ILE HA H 1 3.556 0.01 . 1 . . . . . 576 ILE HA . 51768 1 366 . 1 . 1 63 63 ILE C C 13 175.388 0.15 . 1 . . . . . 576 ILE C . 51768 1 367 . 1 . 1 63 63 ILE CA C 13 64.365 0.15 . 1 . . . . . 576 ILE CA . 51768 1 368 . 1 . 1 63 63 ILE CB C 13 38.067 0.15 . 1 . . . . . 576 ILE CB . 51768 1 369 . 1 . 1 63 63 ILE N N 15 129.245 0.2 . 1 . . . . . 576 ILE N . 51768 1 370 . 1 . 1 64 64 ASN H H 1 7.917 0.01 . 1 . . . . . 577 ASN HN . 51768 1 371 . 1 . 1 64 64 ASN HA H 1 4.334 0.01 . 1 . . . . . 577 ASN HA . 51768 1 372 . 1 . 1 64 64 ASN C C 13 177.903 0.15 . 1 . . . . . 577 ASN C . 51768 1 373 . 1 . 1 64 64 ASN CA C 13 56.604 0.15 . 1 . . . . . 577 ASN CA . 51768 1 374 . 1 . 1 64 64 ASN CB C 13 37.529 0.15 . 1 . . . . . 577 ASN CB . 51768 1 375 . 1 . 1 64 64 ASN N N 15 119.686 0.2 . 1 . . . . . 577 ASN N . 51768 1 376 . 1 . 1 65 65 ALA H H 1 8.083 0.01 . 1 . . . . . 578 ALA HN . 51768 1 377 . 1 . 1 65 65 ALA HA H 1 4.573 0.01 . 1 . . . . . 578 ALA HA . 51768 1 378 . 1 . 1 65 65 ALA C C 13 180.324 0.15 . 1 . . . . . 578 ALA C . 51768 1 379 . 1 . 1 65 65 ALA CA C 13 53.971 0.15 . 1 . . . . . 578 ALA CA . 51768 1 380 . 1 . 1 65 65 ALA CB C 13 17.831 0.15 . 1 . . . . . 578 ALA CB . 51768 1 381 . 1 . 1 65 65 ALA N N 15 122.9 0.2 . 1 . . . . . 578 ALA N . 51768 1 382 . 1 . 1 66 66 ALA H H 1 8.329 0.01 . 1 . . . . . 579 ALA HN . 51768 1 383 . 1 . 1 66 66 ALA HA H 1 3.656 0.01 . 1 . . . . . 579 ALA HA . 51768 1 384 . 1 . 1 66 66 ALA C C 13 178.4 0.15 . 1 . . . . . 579 ALA C . 51768 1 385 . 1 . 1 66 66 ALA CA C 13 55.384 0.15 . 1 . . . . . 579 ALA CA . 51768 1 386 . 1 . 1 66 66 ALA CB C 13 16.763 0.15 . 1 . . . . . 579 ALA CB . 51768 1 387 . 1 . 1 66 66 ALA N N 15 122.807 0.2 . 1 . . . . . 579 ALA N . 51768 1 388 . 1 . 1 67 67 ILE H H 1 8.197 0.01 . 1 . . . . . 580 ILE HN . 51768 1 389 . 1 . 1 67 67 ILE HA H 1 3.042 0.01 . 1 . . . . . 580 ILE HA . 51768 1 390 . 1 . 1 67 67 ILE C C 13 176.941 0.15 . 1 . . . . . 580 ILE C . 51768 1 391 . 1 . 1 67 67 ILE CA C 13 65.956 0.15 . 1 . . . . . 580 ILE CA . 51768 1 392 . 1 . 1 67 67 ILE CB C 13 37.736 0.15 . 1 . . . . . 580 ILE CB . 51768 1 393 . 1 . 1 67 67 ILE N N 15 118.737 0.2 . 1 . . . . . 580 ILE N . 51768 1 394 . 1 . 1 68 68 GLU H H 1 7.213 0.01 . 1 . . . . . 581 GLU HN . 51768 1 395 . 1 . 1 68 68 GLU HA H 1 3.889 0.01 . 1 . . . . . 581 GLU HA . 51768 1 396 . 1 . 1 68 68 GLU C C 13 179.435 0.15 . 1 . . . . . 581 GLU C . 51768 1 397 . 1 . 1 68 68 GLU CA C 13 59.395 0.15 . 1 . . . . . 581 GLU CA . 51768 1 398 . 1 . 1 68 68 GLU CB C 13 28.917 0.15 . 1 . . . . . 581 GLU CB . 51768 1 399 . 1 . 1 68 68 GLU N N 15 116.343 0.2 . 1 . . . . . 581 GLU N . 51768 1 400 . 1 . 1 69 69 ARG H H 1 7.476 0.01 . 1 . . . . . 582 ARG HN . 51768 1 401 . 1 . 1 69 69 ARG HA H 1 4.079 0.01 . 1 . . . . . 582 ARG HA . 51768 1 402 . 1 . 1 69 69 ARG C C 13 179.103 0.15 . 1 . . . . . 582 ARG C . 51768 1 403 . 1 . 1 69 69 ARG CA C 13 58.068 0.15 . 1 . . . . . 582 ARG CA . 51768 1 404 . 1 . 1 69 69 ARG CB C 13 29.367 0.15 . 1 . . . . . 582 ARG CB . 51768 1 405 . 1 . 1 69 69 ARG N N 15 117.328 0.2 . 1 . . . . . 582 ARG N . 51768 1 406 . 1 . 1 70 70 LEU H H 1 8.269 0.01 . 1 . . . . . 583 LEU HN . 51768 1 407 . 1 . 1 70 70 LEU HA H 1 3.988 0.01 . 1 . . . . . 583 LEU HA . 51768 1 408 . 1 . 1 70 70 LEU C C 13 179.445 0.15 . 1 . . . . . 583 LEU C . 51768 1 409 . 1 . 1 70 70 LEU CA C 13 56.799 0.15 . 1 . . . . . 583 LEU CA . 51768 1 410 . 1 . 1 70 70 LEU CB C 13 42.027 0.15 . 1 . . . . . 583 LEU CB . 51768 1 411 . 1 . 1 70 70 LEU N N 15 121.713 0.2 . 1 . . . . . 583 LEU N . 51768 1 412 . 1 . 1 71 71 LEU H H 1 8.164 0.01 . 1 . . . . . 584 LEU HN . 51768 1 413 . 1 . 1 71 71 LEU HA H 1 4.363 0.01 . 1 . . . . . 584 LEU HA . 51768 1 414 . 1 . 1 71 71 LEU C C 13 178.233 0.15 . 1 . . . . . 584 LEU C . 51768 1 415 . 1 . 1 71 71 LEU CA C 13 55.914 0.15 . 1 . . . . . 584 LEU CA . 51768 1 416 . 1 . 1 71 71 LEU CB C 13 41.723 0.15 . 1 . . . . . 584 LEU CB . 51768 1 417 . 1 . 1 71 71 LEU N N 15 118.534 0.2 . 1 . . . . . 584 LEU N . 51768 1 418 . 1 . 1 72 72 GLY H H 1 7.748 0.01 . 1 . . . . . 585 GLY HN . 51768 1 419 . 1 . 1 72 72 GLY HA2 H 1 4.082 0.01 . 2 . . . . . 585 GLY HA . 51768 1 420 . 1 . 1 72 72 GLY HA3 H 1 4.082 0.01 . 2 . . . . . 585 GLY HA . 51768 1 421 . 1 . 1 72 72 GLY C C 13 173.319 0.15 . 1 . . . . . 585 GLY C . 51768 1 422 . 1 . 1 72 72 GLY CA C 13 45.494 0.15 . 1 . . . . . 585 GLY CA . 51768 1 423 . 1 . 1 72 72 GLY N N 15 107.596 0.2 . 1 . . . . . 585 GLY N . 51768 1 424 . 1 . 1 73 73 SER H H 1 7.766 0.01 . 1 . . . . . 586 SER HN . 51768 1 425 . 1 . 1 73 73 SER HA H 1 4.306 0.01 . 1 . . . . . 586 SER HA . 51768 1 426 . 1 . 1 73 73 SER C C 13 178.4 0.15 . 1 . . . . . 586 SER C . 51768 1 427 . 1 . 1 73 73 SER CA C 13 59.898 0.15 . 1 . . . . . 586 SER CA . 51768 1 428 . 1 . 1 73 73 SER CB C 13 64.847 0.15 . 1 . . . . . 586 SER CB . 51768 1 429 . 1 . 1 73 73 SER N N 15 120.927 0.2 . 1 . . . . . 586 SER N . 51768 1 stop_ save_