data_52344 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 52344 _Entry.Title ; Ubiqitin L50A mutant pressure unfolded ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2024-03-03 _Entry.Accession_date 2024-03-03 _Entry.Last_release_date 2024-03-04 _Entry.Original_release_date 2024-03-04 _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 'Ubiquitin L50A mutant chemical shift at 2.5 kbar' _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 Elahe Masoumzadeh . . . . 52344 2 Jinfa Ying . . . . 52344 3 James Baber . . . . 52344 4 Philip Anfinrud . . . . 52344 5 Ad Bax . . . . 52344 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 52344 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 72 52344 '15N chemical shifts' 72 52344 '1H chemical shifts' 72 52344 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2024-07-22 . original BMRB . 52344 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 52343 'Ubiqitin L50A monomer in normal pressue' 52344 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 52344 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 38663546 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Proline Peptide Bond Isomerization in Ubiquitin Under Folding and Denaturing Conditions by Pressure-Jump NMR ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Mol. Biol.' _Citation.Journal_name_full 'Journal of molecular biology' _Citation.Journal_volume 436 _Citation.Journal_issue 11 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1089-8638 _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 168587 _Citation.Page_last 168587 _Citation.Year 2024 _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 Elahe Masoumzadeh . . . . 52344 1 2 Jinfa Ying . . . . 52344 1 3 James Baber . . . . 52344 1 4 Philip Anfinrud . . . . 52344 1 5 Ad Bax . . . . 52344 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 52344 _Assembly.ID 1 _Assembly.Name 'Ubq L50A unfolded monomer' _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 'Ubq L50A denatured' 1 $entity_1 . . yes unfolded no no . . . 52344 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 52344 _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 ; MQIFVKTLTGKTITLEVEPS DTIENVKAKIQDKEGIPPDQ QRLIFAGKQAEDGRTLSDYN IQKESTLHLVLRLRGG ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 76 _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 L50A _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 . MET . 52344 1 2 . GLN . 52344 1 3 . ILE . 52344 1 4 . PHE . 52344 1 5 . VAL . 52344 1 6 . LYS . 52344 1 7 . THR . 52344 1 8 . LEU . 52344 1 9 . THR . 52344 1 10 . GLY . 52344 1 11 . LYS . 52344 1 12 . THR . 52344 1 13 . ILE . 52344 1 14 . THR . 52344 1 15 . LEU . 52344 1 16 . GLU . 52344 1 17 . VAL . 52344 1 18 . GLU . 52344 1 19 . PRO . 52344 1 20 . SER . 52344 1 21 . ASP . 52344 1 22 . THR . 52344 1 23 . ILE . 52344 1 24 . GLU . 52344 1 25 . ASN . 52344 1 26 . VAL . 52344 1 27 . LYS . 52344 1 28 . ALA . 52344 1 29 . LYS . 52344 1 30 . ILE . 52344 1 31 . GLN . 52344 1 32 . ASP . 52344 1 33 . LYS . 52344 1 34 . GLU . 52344 1 35 . GLY . 52344 1 36 . ILE . 52344 1 37 . PRO . 52344 1 38 . PRO . 52344 1 39 . ASP . 52344 1 40 . GLN . 52344 1 41 . GLN . 52344 1 42 . ARG . 52344 1 43 . LEU . 52344 1 44 . ILE . 52344 1 45 . PHE . 52344 1 46 . ALA . 52344 1 47 . GLY . 52344 1 48 . LYS . 52344 1 49 . GLN . 52344 1 50 . ALA . 52344 1 51 . GLU . 52344 1 52 . ASP . 52344 1 53 . GLY . 52344 1 54 . ARG . 52344 1 55 . THR . 52344 1 56 . LEU . 52344 1 57 . SER . 52344 1 58 . ASP . 52344 1 59 . TYR . 52344 1 60 . ASN . 52344 1 61 . ILE . 52344 1 62 . GLN . 52344 1 63 . LYS . 52344 1 64 . GLU . 52344 1 65 . SER . 52344 1 66 . THR . 52344 1 67 . LEU . 52344 1 68 . HIS . 52344 1 69 . LEU . 52344 1 70 . VAL . 52344 1 71 . LEU . 52344 1 72 . ARG . 52344 1 73 . LEU . 52344 1 74 . ARG . 52344 1 75 . GLY . 52344 1 76 . GLY . 52344 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 . MET 1 1 52344 1 . GLN 2 2 52344 1 . ILE 3 3 52344 1 . PHE 4 4 52344 1 . VAL 5 5 52344 1 . LYS 6 6 52344 1 . THR 7 7 52344 1 . LEU 8 8 52344 1 . THR 9 9 52344 1 . GLY 10 10 52344 1 . LYS 11 11 52344 1 . THR 12 12 52344 1 . ILE 13 13 52344 1 . THR 14 14 52344 1 . LEU 15 15 52344 1 . GLU 16 16 52344 1 . VAL 17 17 52344 1 . GLU 18 18 52344 1 . PRO 19 19 52344 1 . SER 20 20 52344 1 . ASP 21 21 52344 1 . THR 22 22 52344 1 . ILE 23 23 52344 1 . GLU 24 24 52344 1 . ASN 25 25 52344 1 . VAL 26 26 52344 1 . LYS 27 27 52344 1 . ALA 28 28 52344 1 . LYS 29 29 52344 1 . ILE 30 30 52344 1 . GLN 31 31 52344 1 . ASP 32 32 52344 1 . LYS 33 33 52344 1 . GLU 34 34 52344 1 . GLY 35 35 52344 1 . ILE 36 36 52344 1 . PRO 37 37 52344 1 . PRO 38 38 52344 1 . ASP 39 39 52344 1 . GLN 40 40 52344 1 . GLN 41 41 52344 1 . ARG 42 42 52344 1 . LEU 43 43 52344 1 . ILE 44 44 52344 1 . PHE 45 45 52344 1 . ALA 46 46 52344 1 . GLY 47 47 52344 1 . LYS 48 48 52344 1 . GLN 49 49 52344 1 . ALA 50 50 52344 1 . GLU 51 51 52344 1 . ASP 52 52 52344 1 . GLY 53 53 52344 1 . ARG 54 54 52344 1 . THR 55 55 52344 1 . LEU 56 56 52344 1 . SER 57 57 52344 1 . ASP 58 58 52344 1 . TYR 59 59 52344 1 . ASN 60 60 52344 1 . ILE 61 61 52344 1 . GLN 62 62 52344 1 . LYS 63 63 52344 1 . GLU 64 64 52344 1 . SER 65 65 52344 1 . THR 66 66 52344 1 . LEU 67 67 52344 1 . HIS 68 68 52344 1 . LEU 69 69 52344 1 . VAL 70 70 52344 1 . LEU 71 71 52344 1 . ARG 72 72 52344 1 . LEU 73 73 52344 1 . ARG 74 74 52344 1 . GLY 75 75 52344 1 . GLY 76 76 52344 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 52344 _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 . . . . . . . . . . . . . 52344 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 52344 _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 . . pET22 . . . 52344 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 52344 _Sample.ID 1 _Sample.Name 'Ubq L50A unfolded solution' _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '97% H2O/3% 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 'Ubq L50A denatured monomer' '[U-2H; U-15N]' . . 1 $entity_1 . . 400 . . uM . . . . 52344 1 2 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 52344 1 3 EDTA 'natural abundance' . . . . . . 1 . . mM . . . . 52344 1 4 benzamidine 'natural abundance' . . . . . . 1 . . mM . . . . 52344 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 52344 _Sample_condition_list.ID 1 _Sample_condition_list.Name 'Ubq L50A unfolded buffer' _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' 20 . mM 52344 1 pH 6.4 . pH 52344 1 pressure 2500 . bar 52344 1 temperature 278 . K 52344 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 52344 _Software.ID 1 _Software.Type . _Software.Name 'ccpn analysis' _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 52344 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 52344 _Software.ID 2 _Software.Type . _Software.Name NMRPipe _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'data analysis' . 52344 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 52344 _Software.ID 3 _Software.Type . _Software.Name SMILE _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'data analysis' . 52344 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 52344 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 'bruker 700MHz' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _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 52344 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N TROSY' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52344 1 2 '3D HNCA' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52344 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 52344 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name 'ubq L50A unfolded CS' _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 protons . . . . ppm 53.874 internal indirect 0.251449530 . . . . . 52344 1 H 1 water protons . . . . ppm 4.8 internal direct 1.0 . . . . . 52344 1 N 15 water protons . . . . ppm 118.0 internal indirect 0.101329118 . . . . . 52344 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 52344 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'Ubq L50A unfolded CS' _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N TROSY' . . . 52344 1 2 '3D HNCA' . . . 52344 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_1 . . 52344 1 2 $software_2 . . 52344 1 3 $software_3 . . 52344 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 2 2 GLN H H 1 8.95 0.1 . . . . . . . 2 Q HN . 52344 1 2 . 1 . 1 2 2 GLN CA C 13 55.072 0.03 . . . . . . . 2 Q CA . 52344 1 3 . 1 . 1 2 2 GLN N N 15 123.93 0.01 . . . . . . . 2 Q N . 52344 1 4 . 1 . 1 3 3 ILE H H 1 8.62 0.1 . . . . . . . 3 I HN . 52344 1 5 . 1 . 1 3 3 ILE CA C 13 60.118 0.03 . . . . . . . 3 I CA . 52344 1 6 . 1 . 1 3 3 ILE N N 15 123.93 0.01 . . . . . . . 3 I N . 52344 1 7 . 1 . 1 4 4 PHE H H 1 8.76 0.1 . . . . . . . 4 F HN . 52344 1 8 . 1 . 1 4 4 PHE CA C 13 57.126 0.03 . . . . . . . 4 F CA . 52344 1 9 . 1 . 1 4 4 PHE N N 15 125.65 0.01 . . . . . . . 4 F N . 52344 1 10 . 1 . 1 5 5 VAL H H 1 8.40 0.1 . . . . . . . 5 V HN . 52344 1 11 . 1 . 1 5 5 VAL CA C 13 61.067 0.03 . . . . . . . 5 V CA . 52344 1 12 . 1 . 1 5 5 VAL N N 15 124.56 0.01 . . . . . . . 5 V N . 52344 1 13 . 1 . 1 6 6 LYS H H 1 8.60 0.1 . . . . . . . 6 K HN . 52344 1 14 . 1 . 1 6 6 LYS CA C 13 61.065 0.03 . . . . . . . 6 K CA . 52344 1 15 . 1 . 1 6 6 LYS N N 15 126.06 0.01 . . . . . . . 6 K N . 52344 1 16 . 1 . 1 7 7 THR H H 1 8.57 0.1 . . . . . . . 7 T HN . 52344 1 17 . 1 . 1 7 7 THR CA C 13 61.264 0.03 . . . . . . . 7 T CA . 52344 1 18 . 1 . 1 7 7 THR N N 15 117.53 0.01 . . . . . . . 7 T N . 52344 1 19 . 1 . 1 8 8 LEU H H 1 8.74 0.1 . . . . . . . 8 L HN . 52344 1 20 . 1 . 1 8 8 LEU CA C 13 54.852 0.03 . . . . . . . 8 L CA . 52344 1 21 . 1 . 1 8 8 LEU N N 15 125.18 0.01 . . . . . . . 8 L N . 52344 1 22 . 1 . 1 9 9 THR H H 1 8.39 0.1 . . . . . . . 9 T HN . 52344 1 23 . 1 . 1 9 9 THR CA C 13 61.172 0.03 . . . . . . . 9 T CA . 52344 1 24 . 1 . 1 9 9 THR N N 15 114.09 0.01 . . . . . . . 9 T N . 52344 1 25 . 1 . 1 10 10 GLY H H 1 8.49 0.1 . . . . . . . 10 G HN . 52344 1 26 . 1 . 1 10 10 GLY CA C 13 44.875 0.03 . . . . . . . 10 G CA . 52344 1 27 . 1 . 1 10 10 GLY N N 15 111.39 0.01 . . . . . . . 10 G N . 52344 1 28 . 1 . 1 11 11 LYS H H 1 8.32 0.1 . . . . . . . 11 K HN . 52344 1 29 . 1 . 1 11 11 LYS CA C 13 55.474 0.03 . . . . . . . 11 K CA . 52344 1 30 . 1 . 1 11 11 LYS N N 15 121.21 0.01 . . . . . . . 11 K N . 52344 1 31 . 1 . 1 12 12 THR H H 1 8.62 0.1 . . . . . . . 12 T HN . 52344 1 32 . 1 . 1 12 12 THR CA C 13 61.663 0.03 . . . . . . . 12 T CA . 52344 1 33 . 1 . 1 12 12 THR N N 15 117.82 0.01 . . . . . . . 12 T N . 52344 1 34 . 1 . 1 13 13 ILE H H 1 8.65 0.1 . . . . . . . 13 I HN . 52344 1 35 . 1 . 1 13 13 ILE CA C 13 60.248 0.03 . . . . . . . 13 I CA . 52344 1 36 . 1 . 1 13 13 ILE N N 15 124.91 0.01 . . . . . . . 13 I N . 52344 1 37 . 1 . 1 14 14 THR H H 1 8.62 0.1 . . . . . . . 14 T HN . 52344 1 38 . 1 . 1 14 14 THR CA C 13 61.224 0.03 . . . . . . . 14 T CA . 52344 1 39 . 1 . 1 14 14 THR N N 15 120.51 0.01 . . . . . . . 14 T N . 52344 1 40 . 1 . 1 15 15 LEU H H 1 8.64 0.1 . . . . . . . 15 L HN . 52344 1 41 . 1 . 1 15 15 LEU CA C 13 54.381 0.03 . . . . . . . 15 L CA . 52344 1 42 . 1 . 1 15 15 LEU N N 15 126.03 0.01 . . . . . . . 15 L N . 52344 1 43 . 1 . 1 16 16 GLU H H 1 8.64 0.1 . . . . . . . 16 E HN . 52344 1 44 . 1 . 1 16 16 GLU CA C 13 55.344 0.03 . . . . . . . 16 E CA . 52344 1 45 . 1 . 1 16 16 GLU N N 15 122.92 0.01 . . . . . . . 16 E N . 52344 1 46 . 1 . 1 17 17 VAL H H 1 8.47 0.1 . . . . . . . 17 V HN . 52344 1 47 . 1 . 1 17 17 VAL CA C 13 61.236 0.03 . . . . . . . 17 V CA . 52344 1 48 . 1 . 1 17 17 VAL N N 15 121.86 0.01 . . . . . . . 17 V N . 52344 1 49 . 1 . 1 18 18 GLU H H 1 8.79 0.1 . . . . . . . 18 E HN . 52344 1 50 . 1 . 1 18 18 GLU CA C 13 53.310 0.03 . . . . . . . 18 E CA . 52344 1 51 . 1 . 1 18 18 GLU N N 15 126.36 0.01 . . . . . . . 18 E N . 52344 1 52 . 1 . 1 20 20 SER H H 1 8.71 0.1 . . . . . . . 20 S HN . 52344 1 53 . 1 . 1 20 20 SER CA C 13 57.922 0.03 . . . . . . . 20 S CA . 52344 1 54 . 1 . 1 20 20 SER N N 15 116.34 0.01 . . . . . . . 20 S N . 52344 1 55 . 1 . 1 21 21 ASP H H 1 8.61 0.1 . . . . . . . 21 D HN . 52344 1 56 . 1 . 1 21 21 ASP CA C 13 53.590 0.03 . . . . . . . 21 D CA . 52344 1 57 . 1 . 1 21 21 ASP N N 15 122.34 0.01 . . . . . . . 21 D N . 52344 1 58 . 1 . 1 22 22 THR H H 1 8.36 0.1 . . . . . . . 22 T HN . 52344 1 59 . 1 . 1 22 22 THR CA C 13 61.567 0.03 . . . . . . . 22 T CA . 52344 1 60 . 1 . 1 22 22 THR N N 15 114.70 0.01 . . . . . . . 22 T N . 52344 1 61 . 1 . 1 23 23 ILE H H 1 8.42 0.1 . . . . . . . 23 I HN . 52344 1 62 . 1 . 1 23 23 ILE CA C 13 60.910 0.03 . . . . . . . 23 I CA . 52344 1 63 . 1 . 1 23 23 ILE N N 15 123.44 0.01 . . . . . . . 23 I N . 52344 1 64 . 1 . 1 24 24 GLU H H 1 8.67 0.1 . . . . . . . 24 E HN . 52344 1 65 . 1 . 1 24 24 GLU CA C 13 55.952 0.03 . . . . . . . 24 E CA . 52344 1 66 . 1 . 1 24 24 GLU N N 15 124.17 0.01 . . . . . . . 24 E N . 52344 1 67 . 1 . 1 25 25 ASN H H 1 8.65 0.1 . . . . . . . 25 N HN . 52344 1 68 . 1 . 1 25 25 ASN CA C 13 53.042 0.03 . . . . . . . 25 N CA . 52344 1 69 . 1 . 1 25 25 ASN N N 15 120.51 0.01 . . . . . . . 25 N N . 52344 1 70 . 1 . 1 26 26 VAL H H 1 8.34 0.1 . . . . . . . 26 V HN . 52344 1 71 . 1 . 1 26 26 VAL CA C 13 62.396 0.03 . . . . . . . 26 V CA . 52344 1 72 . 1 . 1 26 26 VAL N N 15 121.13 0.01 . . . . . . . 26 V N . 52344 1 73 . 1 . 1 27 27 LYS H H 1 8.50 0.1 . . . . . . . 27 K HN . 52344 1 74 . 1 . 1 27 27 LYS CA C 13 56.068 0.03 . . . . . . . 27 K CA . 52344 1 75 . 1 . 1 27 27 LYS N N 15 124.53 0.01 . . . . . . . 27 K N . 52344 1 76 . 1 . 1 28 28 ALA H H 1 8.41 0.1 . . . . . . . 28 A HN . 52344 1 77 . 1 . 1 28 28 ALA CA C 13 52.120 0.03 . . . . . . . 28 A CA . 52344 1 78 . 1 . 1 28 28 ALA N N 15 124.83 0.01 . . . . . . . 28 A N . 52344 1 79 . 1 . 1 29 29 LYS H H 1 8.41 0.1 . . . . . . . 29 K HN . 52344 1 80 . 1 . 1 29 29 LYS CA C 13 55.957 0.03 . . . . . . . 29 K CA . 52344 1 81 . 1 . 1 29 29 LYS N N 15 121.15 0.01 . . . . . . . 29 K N . 52344 1 82 . 1 . 1 30 30 ILE H H 1 8.42 0.1 . . . . . . . 30 I HN . 52344 1 83 . 1 . 1 30 30 ILE CA C 13 60.723 0.03 . . . . . . . 30 I CA . 52344 1 84 . 1 . 1 30 30 ILE N N 15 123.13 0.01 . . . . . . . 30 I N . 52344 1 85 . 1 . 1 31 31 GLN H H 1 8.69 0.1 . . . . . . . 31 Q HN . 52344 1 86 . 1 . 1 31 31 GLN CA C 13 55.321 0.03 . . . . . . . 31 Q CA . 52344 1 87 . 1 . 1 31 31 GLN N N 15 124.70 0.01 . . . . . . . 31 Q N . 52344 1 88 . 1 . 1 32 32 ASP H H 1 8.62 0.1 . . . . . . . 32 D HN . 52344 1 89 . 1 . 1 32 32 ASP CA C 13 53.909 0.03 . . . . . . . 32 D CA . 52344 1 90 . 1 . 1 32 32 ASP N N 15 122.44 0.01 . . . . . . . 32 D N . 52344 1 91 . 1 . 1 33 33 LYS H H 1 8.51 0.1 . . . . . . . 33 K HN . 52344 1 92 . 1 . 1 33 33 LYS CA C 13 55.947 0.03 . . . . . . . 33 K CA . 52344 1 93 . 1 . 1 33 33 LYS N N 15 121.58 0.01 . . . . . . . 33 K N . 52344 1 94 . 1 . 1 34 34 GLU H H 1 8.56 0.1 . . . . . . . 34 E HN . 52344 1 95 . 1 . 1 34 34 GLU CA C 13 55.802 0.03 . . . . . . . 34 E CA . 52344 1 96 . 1 . 1 34 34 GLU N N 15 121.35 0.01 . . . . . . . 34 E N . 52344 1 97 . 1 . 1 35 35 GLY H H 1 8.51 0.1 . . . . . . . 35 G HN . 52344 1 98 . 1 . 1 35 35 GLY CA C 13 44.788 0.03 . . . . . . . 35 G CA . 52344 1 99 . 1 . 1 35 35 GLY N N 15 110.13 0.01 . . . . . . . 35 G N . 52344 1 100 . 1 . 1 36 36 ILE H H 1 8.25 0.1 . . . . . . . 36 I HN . 52344 1 101 . 1 . 1 36 36 ILE CA C 13 58.034 0.03 . . . . . . . 36 I CA . 52344 1 102 . 1 . 1 36 36 ILE N N 15 122.02 0.01 . . . . . . . 36 I N . 52344 1 103 . 1 . 1 39 39 ASP H H 1 8.70 0.1 . . . . . . . 39 D HN . 52344 1 104 . 1 . 1 39 39 ASP CA C 13 54.194 0.03 . . . . . . . 39 D CA . 52344 1 105 . 1 . 1 39 39 ASP N N 15 118.59 0.01 . . . . . . . 39 D N . 52344 1 106 . 1 . 1 40 40 GLN H H 1 8.31 0.1 . . . . . . . 40 Q HN . 52344 1 107 . 1 . 1 40 40 GLN CA C 13 55.882 0.03 . . . . . . . 40 Q CA . 52344 1 108 . 1 . 1 40 40 GLN N N 15 120.28 0.01 . . . . . . . 40 Q N . 52344 1 109 . 1 . 1 41 41 GLN H H 1 8.42 0.1 . . . . . . . 41 Q HN . 52344 1 110 . 1 . 1 41 41 GLN CA C 13 56.259 0.03 . . . . . . . 41 Q CA . 52344 1 111 . 1 . 1 41 41 GLN N N 15 120.61 0.01 . . . . . . . 41 Q N . 52344 1 112 . 1 . 1 42 42 ARG H H 1 8.37 0.1 . . . . . . . 42 R HN . 52344 1 113 . 1 . 1 42 42 ARG CA C 13 56.237 0.03 . . . . . . . 42 R CA . 52344 1 114 . 1 . 1 42 42 ARG N N 15 121.04 0.01 . . . . . . . 42 R N . 52344 1 115 . 1 . 1 43 43 LEU H H 1 8.24 0.1 . . . . . . . 43 L HN . 52344 1 116 . 1 . 1 43 43 LEU CA C 13 55.120 0.03 . . . . . . . 43 L CA . 52344 1 117 . 1 . 1 43 43 LEU N N 15 122.58 0.01 . . . . . . . 43 L N . 52344 1 118 . 1 . 1 44 44 ILE H H 1 8.22 0.1 . . . . . . . 44 I HN . 52344 1 119 . 1 . 1 44 44 ILE CA C 13 60.833 0.03 . . . . . . . 44 I CA . 52344 1 120 . 1 . 1 44 44 ILE N N 15 121.84 0.01 . . . . . . . 44 I N . 52344 1 121 . 1 . 1 45 45 PHE H H 1 8.53 0.1 . . . . . . . 45 F HN . 52344 1 122 . 1 . 1 45 45 PHE CA C 13 57.455 0.03 . . . . . . . 45 F CA . 52344 1 123 . 1 . 1 45 45 PHE N N 15 124.11 0.01 . . . . . . . 45 F N . 52344 1 124 . 1 . 1 46 46 ALA H H 1 8.46 0.1 . . . . . . . 46 A HN . 52344 1 125 . 1 . 1 46 46 ALA CA C 13 52.121 0.03 . . . . . . . 46 A CA . 52344 1 126 . 1 . 1 46 46 ALA N N 15 125.69 0.01 . . . . . . . 46 A N . 52344 1 127 . 1 . 1 47 47 GLY H H 1 7.91 0.1 . . . . . . . 47 G HN . 52344 1 128 . 1 . 1 47 47 GLY CA C 13 44.958 0.03 . . . . . . . 47 G CA . 52344 1 129 . 1 . 1 47 47 GLY N N 15 107.64 0.01 . . . . . . . 47 G N . 52344 1 130 . 1 . 1 48 48 LYS H H 1 8.30 0.1 . . . . . . . 48 K HN . 52344 1 131 . 1 . 1 48 48 LYS CA C 13 55.880 0.03 . . . . . . . 48 K CA . 52344 1 132 . 1 . 1 48 48 LYS N N 15 121.19 0.01 . . . . . . . 48 K N . 52344 1 133 . 1 . 1 49 49 GLN H H 1 8.65 0.1 . . . . . . . 49 Q HN . 52344 1 134 . 1 . 1 49 49 GLN CA C 13 55.376 0.03 . . . . . . . 49 Q CA . 52344 1 135 . 1 . 1 49 49 GLN N N 15 121.79 0.01 . . . . . . . 49 Q N . 52344 1 136 . 1 . 1 50 50 ALA H H 1 8.59 0.1 . . . . . . . 50 A HN . 52344 1 137 . 1 . 1 50 50 ALA CA C 13 52.210 0.03 . . . . . . . 50 A CA . 52344 1 138 . 1 . 1 50 50 ALA N N 15 125.21 0.01 . . . . . . . 50 A N . 52344 1 139 . 1 . 1 51 51 GLU H H 1 8.59 0.1 . . . . . . . 51 E HN . 52344 1 140 . 1 . 1 51 51 GLU CA C 13 55.869 0.03 . . . . . . . 51 E CA . 52344 1 141 . 1 . 1 51 51 GLU N N 15 120.29 0.01 . . . . . . . 51 E N . 52344 1 142 . 1 . 1 52 52 ASP H H 1 8.52 0.1 . . . . . . . 52 D HN . 52344 1 143 . 1 . 1 52 52 ASP CA C 13 53.782 0.03 . . . . . . . 52 D CA . 52344 1 144 . 1 . 1 52 52 ASP N N 15 120.74 0.01 . . . . . . . 52 D N . 52344 1 145 . 1 . 1 53 53 GLY H H 1 8.52 0.1 . . . . . . . 53 G HN . 52344 1 146 . 1 . 1 53 53 GLY CA C 13 45.343 0.03 . . . . . . . 53 G CA . 52344 1 147 . 1 . 1 53 53 GLY N N 15 109.47 0.01 . . . . . . . 53 G N . 52344 1 148 . 1 . 1 54 54 ARG H H 1 8.19 0.1 . . . . . . . 54 R HN . 52344 1 149 . 1 . 1 54 54 ARG CA C 13 55.838 0.03 . . . . . . . 54 R CA . 52344 1 150 . 1 . 1 54 54 ARG N N 15 120.63 0.01 . . . . . . . 54 R N . 52344 1 151 . 1 . 1 55 55 THR H H 1 8.56 0.1 . . . . . . . 55 T HN . 52344 1 152 . 1 . 1 55 55 THR CA C 13 61.741 0.03 . . . . . . . 55 T CA . 52344 1 153 . 1 . 1 55 55 THR N N 15 116.07 0.01 . . . . . . . 55 T N . 52344 1 154 . 1 . 1 56 56 LEU H H 1 8.55 0.1 . . . . . . . 56 L HN . 52344 1 155 . 1 . 1 56 56 LEU CA C 13 55.158 0.03 . . . . . . . 56 L CA . 52344 1 156 . 1 . 1 56 56 LEU N N 15 124.81 0.01 . . . . . . . 56 L N . 52344 1 157 . 1 . 1 57 57 SER H H 1 8.54 0.1 . . . . . . . 57 S HN . 52344 1 158 . 1 . 1 57 57 SER CA C 13 58.236 0.03 . . . . . . . 57 S CA . 52344 1 159 . 1 . 1 57 57 SER N N 15 116.29 0.01 . . . . . . . 57 S N . 52344 1 160 . 1 . 1 58 58 ASP H H 1 8.46 0.1 . . . . . . . 58 D HN . 52344 1 161 . 1 . 1 58 58 ASP CA C 13 58.234 0.03 . . . . . . . 58 D CA . 52344 1 162 . 1 . 1 58 58 ASP N N 15 121.75 0.01 . . . . . . . 58 D N . 52344 1 163 . 1 . 1 59 59 TYR H H 1 8.25 0.1 . . . . . . . 59 Y HN . 52344 1 164 . 1 . 1 59 59 TYR CA C 13 58.271 0.03 . . . . . . . 59 Y CA . 52344 1 165 . 1 . 1 59 59 TYR N N 15 120.62 0.01 . . . . . . . 59 Y N . 52344 1 166 . 1 . 1 60 60 ASN H H 1 8.45 0.1 . . . . . . . 60 N HN . 52344 1 167 . 1 . 1 60 60 ASN CA C 13 53.198 0.03 . . . . . . . 60 N CA . 52344 1 168 . 1 . 1 60 60 ASN N N 15 120.19 0.01 . . . . . . . 60 N N . 52344 1 169 . 1 . 1 61 61 ILE H H 1 8.20 0.1 . . . . . . . 61 I HN . 52344 1 170 . 1 . 1 61 61 ILE CA C 13 61.508 0.03 . . . . . . . 61 I CA . 52344 1 171 . 1 . 1 61 61 ILE N N 15 121.46 0.01 . . . . . . . 61 I N . 52344 1 172 . 1 . 1 62 62 GLN H H 1 8.50 0.1 . . . . . . . 62 Q HN . 52344 1 173 . 1 . 1 62 62 GLN CA C 13 55.808 0.03 . . . . . . . 62 Q CA . 52344 1 174 . 1 . 1 62 62 GLN N N 15 123.41 0.01 . . . . . . . 62 Q N . 52344 1 175 . 1 . 1 63 63 LYS H H 1 8.44 0.1 . . . . . . . 63 K HN . 52344 1 176 . 1 . 1 63 63 LYS CA C 13 56.345 0.03 . . . . . . . 63 K CA . 52344 1 177 . 1 . 1 63 63 LYS N N 15 122.70 0.01 . . . . . . . 63 K N . 52344 1 178 . 1 . 1 64 64 GLU H H 1 8.51 0.1 . . . . . . . 64 E HN . 52344 1 179 . 1 . 1 64 64 GLU CA C 13 56.120 0.03 . . . . . . . 64 E CA . 52344 1 180 . 1 . 1 64 64 GLU N N 15 121.50 0.01 . . . . . . . 64 E N . 52344 1 181 . 1 . 1 65 65 SER H H 1 8.60 0.1 . . . . . . . 65 S HN . 52344 1 182 . 1 . 1 65 65 SER CA C 13 58.303 0.03 . . . . . . . 65 S CA . 52344 1 183 . 1 . 1 65 65 SER N N 15 117.38 0.01 . . . . . . . 65 S N . 52344 1 184 . 1 . 1 66 66 THR H H 1 8.43 0.1 . . . . . . . 66 T HN . 52344 1 185 . 1 . 1 66 66 THR CA C 13 62.125 0.03 . . . . . . . 66 T CA . 52344 1 186 . 1 . 1 66 66 THR N N 15 116.53 0.01 . . . . . . . 66 T N . 52344 1 187 . 1 . 1 67 67 LEU H H 1 8.21 0.1 . . . . . . . 67 L HN . 52344 1 188 . 1 . 1 67 67 LEU CA C 13 55.213 0.03 . . . . . . . 67 L CA . 52344 1 189 . 1 . 1 67 67 LEU N N 15 123.39 0.01 . . . . . . . 67 L N . 52344 1 190 . 1 . 1 68 68 HIS H H 1 8.58 0.1 . . . . . . . 68 H HN . 52344 1 191 . 1 . 1 68 68 HIS CA C 13 54.857 0.03 . . . . . . . 68 H CA . 52344 1 192 . 1 . 1 68 68 HIS N N 15 118.86 0.01 . . . . . . . 68 H N . 52344 1 193 . 1 . 1 69 69 LEU H H 1 8.37 0.1 . . . . . . . 69 L HN . 52344 1 194 . 1 . 1 69 69 LEU CA C 13 55.021 0.03 . . . . . . . 69 L CA . 52344 1 195 . 1 . 1 69 69 LEU N N 15 123.24 0.01 . . . . . . . 69 L N . 52344 1 196 . 1 . 1 70 70 VAL H H 1 8.45 0.1 . . . . . . . 70 V HN . 52344 1 197 . 1 . 1 70 70 VAL CA C 13 62.071 0.03 . . . . . . . 70 V CA . 52344 1 198 . 1 . 1 70 70 VAL N N 15 122.21 0.01 . . . . . . . 70 V N . 52344 1 199 . 1 . 1 71 71 LEU H H 1 8.49 0.1 . . . . . . . 71 L HN . 52344 1 200 . 1 . 1 71 71 LEU CA C 13 54.789 0.03 . . . . . . . 71 L CA . 52344 1 201 . 1 . 1 71 71 LEU N N 15 125.96 0.01 . . . . . . . 71 L N . 52344 1 202 . 1 . 1 72 72 ARG H H 1 8.54 0.1 . . . . . . . 72 R HN . 52344 1 203 . 1 . 1 72 72 ARG CA C 13 55.592 0.03 . . . . . . . 72 R CA . 52344 1 204 . 1 . 1 72 72 ARG N N 15 122.65 0.01 . . . . . . . 72 R N . 52344 1 205 . 1 . 1 73 73 LEU H H 1 8.53 0.1 . . . . . . . 73 L HN . 52344 1 206 . 1 . 1 73 73 LEU CA C 13 54.698 0.03 . . . . . . . 73 L CA . 52344 1 207 . 1 . 1 73 73 LEU N N 15 123.62 0.01 . . . . . . . 73 L N . 52344 1 208 . 1 . 1 74 74 ARG H H 1 8.54 0.1 . . . . . . . 74 R HN . 52344 1 209 . 1 . 1 74 74 ARG CA C 13 55.890 0.03 . . . . . . . 74 R CA . 52344 1 210 . 1 . 1 74 74 ARG N N 15 121.65 0.01 . . . . . . . 74 R N . 52344 1 211 . 1 . 1 75 75 GLY H H 1 8.53 0.1 . . . . . . . 75 G HN . 52344 1 212 . 1 . 1 75 75 GLY CA C 13 44.890 0.03 . . . . . . . 75 G CA . 52344 1 213 . 1 . 1 75 75 GLY N N 15 110.63 0.01 . . . . . . . 75 G N . 52344 1 214 . 1 . 1 76 76 GLY H H 1 8.17 0.1 . . . . . . . 76 G HN . 52344 1 215 . 1 . 1 76 76 GLY CA C 13 45.591 0.03 . . . . . . . 76 G CA . 52344 1 216 . 1 . 1 76 76 GLY N N 15 115.15 0.01 . . . . . . . 76 G N . 52344 1 stop_ save_