data_53202 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 53202 _Entry.Title ; Backbone assignment of the C-terminal domain of the human ATP Synthase OSCP subunit. ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2025-05-26 _Entry.Accession_date 2025-05-26 _Entry.Last_release_date 2025-05-28 _Entry.Original_release_date 2025-05-28 _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 Simone Fabbian . . . . 53202 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 53202 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 186 53202 '15N chemical shifts' 73 53202 '1H chemical shifts' 73 53202 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 . . 2025-11-18 2025-05-26 update author 'update assignments' 53202 1 . . 2025-11-08 2025-05-26 original author 'original release' 53202 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 53204 'OSCP NT' 53202 BMRB 53208 'OSCP_CT with bCT peptide' 53202 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 53202 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 40482958 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; The OSCP Subunit of ATP Synthase is a Dimer in Solution: Strategy to Induce the Monomeric Protein as a New Tool for Drug Discovery ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Mol. Biol.' _Citation.Journal_name_full . _Citation.Journal_volume 437 _Citation.Journal_issue 17 _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 169267 _Citation.Page_last 169267 _Citation.Year 2025 _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 Simone Fabbian . . . . 53202 1 2 Laura Gabbatore . . . . 53202 1 3 Laura Morbiato . . . . 53202 1 4 Marta 'de Zotti' . . . . 53202 1 5 Valentina Giorgio . . . . 53202 1 6 Roberto Battistutta . . . . 53202 1 7 Gabriele Giachin . . . . 53202 1 8 Alice Sosic . . . . 53202 1 9 Massimo Bellanda . . . . 53202 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'ATP synthase' 53202 1 'Mitochondrial Permeability Transition' 53202 1 OSCP 53202 1 'protein NMR' 53202 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 53202 _Assembly.ID 1 _Assembly.Name 'OSCP_CT trimer' _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 OSCP_CT 1 $entity_1 . . yes native no no . . . 53202 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 53202 _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 ; GEVPCTVTSASPLEEATLSE LKTVLKSFLSQGQVLKLEAK TDPSILGGMIVRIGEKYVDM SVKTKIQKLGRAMREIV ; _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 77 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_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 1 114 GLY . 53202 1 2 115 GLU . 53202 1 3 116 VAL . 53202 1 4 117 PRO . 53202 1 5 118 CYS . 53202 1 6 119 THR . 53202 1 7 120 VAL . 53202 1 8 121 THR . 53202 1 9 122 SER . 53202 1 10 123 ALA . 53202 1 11 124 SER . 53202 1 12 125 PRO . 53202 1 13 126 LEU . 53202 1 14 127 GLU . 53202 1 15 128 GLU . 53202 1 16 129 ALA . 53202 1 17 130 THR . 53202 1 18 131 LEU . 53202 1 19 132 SER . 53202 1 20 133 GLU . 53202 1 21 134 LEU . 53202 1 22 135 LYS . 53202 1 23 136 THR . 53202 1 24 137 VAL . 53202 1 25 138 LEU . 53202 1 26 139 LYS . 53202 1 27 140 SER . 53202 1 28 141 PHE . 53202 1 29 142 LEU . 53202 1 30 143 SER . 53202 1 31 144 GLN . 53202 1 32 145 GLY . 53202 1 33 146 GLN . 53202 1 34 147 VAL . 53202 1 35 148 LEU . 53202 1 36 149 LYS . 53202 1 37 150 LEU . 53202 1 38 151 GLU . 53202 1 39 152 ALA . 53202 1 40 153 LYS . 53202 1 41 154 THR . 53202 1 42 155 ASP . 53202 1 43 156 PRO . 53202 1 44 157 SER . 53202 1 45 158 ILE . 53202 1 46 159 LEU . 53202 1 47 160 GLY . 53202 1 48 161 GLY . 53202 1 49 162 MET . 53202 1 50 163 ILE . 53202 1 51 164 VAL . 53202 1 52 165 ARG . 53202 1 53 166 ILE . 53202 1 54 167 GLY . 53202 1 55 168 GLU . 53202 1 56 169 LYS . 53202 1 57 170 TYR . 53202 1 58 171 VAL . 53202 1 59 172 ASP . 53202 1 60 173 MET . 53202 1 61 174 SER . 53202 1 62 175 VAL . 53202 1 63 176 LYS . 53202 1 64 177 THR . 53202 1 65 178 LYS . 53202 1 66 179 ILE . 53202 1 67 180 GLN . 53202 1 68 181 LYS . 53202 1 69 182 LEU . 53202 1 70 183 GLY . 53202 1 71 184 ARG . 53202 1 72 185 ALA . 53202 1 73 186 MET . 53202 1 74 187 ARG . 53202 1 75 188 GLU . 53202 1 76 189 ILE . 53202 1 77 190 VAL . 53202 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . GLY 1 1 53202 1 . GLU 2 2 53202 1 . VAL 3 3 53202 1 . PRO 4 4 53202 1 . CYS 5 5 53202 1 . THR 6 6 53202 1 . VAL 7 7 53202 1 . THR 8 8 53202 1 . SER 9 9 53202 1 . ALA 10 10 53202 1 . SER 11 11 53202 1 . PRO 12 12 53202 1 . LEU 13 13 53202 1 . GLU 14 14 53202 1 . GLU 15 15 53202 1 . ALA 16 16 53202 1 . THR 17 17 53202 1 . LEU 18 18 53202 1 . SER 19 19 53202 1 . GLU 20 20 53202 1 . LEU 21 21 53202 1 . LYS 22 22 53202 1 . THR 23 23 53202 1 . VAL 24 24 53202 1 . LEU 25 25 53202 1 . LYS 26 26 53202 1 . SER 27 27 53202 1 . PHE 28 28 53202 1 . LEU 29 29 53202 1 . SER 30 30 53202 1 . GLN 31 31 53202 1 . GLY 32 32 53202 1 . GLN 33 33 53202 1 . VAL 34 34 53202 1 . LEU 35 35 53202 1 . LYS 36 36 53202 1 . LEU 37 37 53202 1 . GLU 38 38 53202 1 . ALA 39 39 53202 1 . LYS 40 40 53202 1 . THR 41 41 53202 1 . ASP 42 42 53202 1 . PRO 43 43 53202 1 . SER 44 44 53202 1 . ILE 45 45 53202 1 . LEU 46 46 53202 1 . GLY 47 47 53202 1 . GLY 48 48 53202 1 . MET 49 49 53202 1 . ILE 50 50 53202 1 . VAL 51 51 53202 1 . ARG 52 52 53202 1 . ILE 53 53 53202 1 . GLY 54 54 53202 1 . GLU 55 55 53202 1 . LYS 56 56 53202 1 . TYR 57 57 53202 1 . VAL 58 58 53202 1 . ASP 59 59 53202 1 . MET 60 60 53202 1 . SER 61 61 53202 1 . VAL 62 62 53202 1 . LYS 63 63 53202 1 . THR 64 64 53202 1 . LYS 65 65 53202 1 . ILE 66 66 53202 1 . GLN 67 67 53202 1 . LYS 68 68 53202 1 . LEU 69 69 53202 1 . GLY 70 70 53202 1 . ARG 71 71 53202 1 . ALA 72 72 53202 1 . MET 73 73 53202 1 . ARG 74 74 53202 1 . GLU 75 75 53202 1 . ILE 76 76 53202 1 . VAL 77 77 53202 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 53202 _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 . . . . . . . . . . . . . 53202 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 53202 _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 . . 'ChampionTM pET SUMO' . . . 53202 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 53202 _Sample.ID 1 _Sample.Name 13C,15N-OSCP_CT _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '50 mM phosphate, 50 mM L-glutamic732 acid, 50 mM L-arginine, 2mM DTT, pH 6.5' _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 'OSCP_CT trimer' '[U-13C; U-15N]' . . 1 $entity_1 . . 1 . . mM . . . . 53202 1 2 phosphate 'natural abundance' . . . . . . 50 . . mM . . . . 53202 1 3 'L-glutamic732 acid' 'natural abundance' . . . . . . 50 . . mM . . . . 53202 1 4 L-arginine 'natural abundance' . . . . . . 50 . . mM . . . . 53202 1 5 DTT 'natural abundance' . . . . . . 2 . . mM . . . . 53202 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 53202 _Sample_condition_list.ID 1 _Sample_condition_list.Name 'OSCP_CT 3Dexp' _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' 250 . mM 53202 1 pH 6.5 . pH 53202 1 pressure 1 . atm 53202 1 temperature 298 . K 53202 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 53202 _Software.ID 1 _Software.Type . _Software.Name 'Bruker Topspin' _Software.Version 4.0.6 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 53202 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 53202 _Software.ID 2 _Software.Type . _Software.Name CARA _Software.Version 1.9 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 53202 2 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 53202 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 'Bruker 600' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE NEO' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ ############################# # NMR applied experiments # ############################# save_experiment_list_1 _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list_1 _Experiment_list.Entry_ID 53202 _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 HSQC' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53202 1 2 '3D HNCO' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53202 1 3 '3D HNCA' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53202 1 4 '3D HNCACB' no . no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53202 1 5 '3D HN(CA)CO' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53202 1 6 '3D HN(CO)CA' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53202 1 7 '3D HN(CO)CACB' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53202 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 53202 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name OSCP_CT _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0 na indirect . . . . . . 53202 1 H 1 DSS 'methyl protons' . . . . ppm 0 na direct 1 . . . . . 53202 1 N 15 DSS 'methyl protons' . . . . ppm 0 na indirect . . . . . . 53202 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 53202 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'Backbone OSCP_CT' _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 2 '3D HNCO' . . . 53202 1 3 '3D HNCA' . . . 53202 1 4 '3D HNCACB' . . . 53202 1 5 '3D HN(CA)CO' . . . 53202 1 6 '3D HN(CO)CA' . . . 53202 1 7 '3D HN(CO)CACB' . . . 53202 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 . . 53202 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 GLU H H 1 8.714 0 . . . . . . . 115 GLU H . 53202 1 2 . 1 . 1 2 2 GLU CA C 13 55.833 0 . . . . . . . 115 GLU CA . 53202 1 3 . 1 . 1 2 2 GLU N N 15 120.736 0 . . . . . . . 115 GLU N . 53202 1 4 . 1 . 1 3 3 VAL H H 1 8.967 0 . . . . . . . 116 VAL H . 53202 1 5 . 1 . 1 3 3 VAL C C 13 172.447 0 . . . . . . . 116 VAL C . 53202 1 6 . 1 . 1 3 3 VAL CA C 13 59.467 0 . . . . . . . 116 VAL CA . 53202 1 7 . 1 . 1 3 3 VAL CB C 13 33.488 0 . . . . . . . 116 VAL CB . 53202 1 8 . 1 . 1 3 3 VAL N N 15 125.581 0 . . . . . . . 116 VAL N . 53202 1 9 . 1 . 1 5 5 CYS H H 1 8.623 0 . . . . . . . 118 CYS H . 53202 1 10 . 1 . 1 5 5 CYS C C 13 173.166 0 . . . . . . . 118 CYS C . 53202 1 11 . 1 . 1 5 5 CYS CA C 13 56.474 0 . . . . . . . 118 CYS CA . 53202 1 12 . 1 . 1 5 5 CYS CB C 13 30.459 0 . . . . . . . 118 CYS CB . 53202 1 13 . 1 . 1 5 5 CYS N N 15 123.36 0 . . . . . . . 118 CYS N . 53202 1 14 . 1 . 1 6 6 THR H H 1 8.976 0 . . . . . . . 119 THR H . 53202 1 15 . 1 . 1 6 6 THR C C 13 172.882 0 . . . . . . . 119 THR C . 53202 1 16 . 1 . 1 6 6 THR CA C 13 61.247 0 . . . . . . . 119 THR CA . 53202 1 17 . 1 . 1 6 6 THR CB C 13 71.68 0 . . . . . . . 119 THR CB . 53202 1 18 . 1 . 1 6 6 THR N N 15 121.825 0 . . . . . . . 119 THR N . 53202 1 19 . 1 . 1 7 7 VAL H H 1 8.947 0 . . . . . . . 120 VAL H . 53202 1 20 . 1 . 1 7 7 VAL C C 13 172.542 0 . . . . . . . 120 VAL C . 53202 1 21 . 1 . 1 7 7 VAL CA C 13 59.831 0 . . . . . . . 120 VAL CA . 53202 1 22 . 1 . 1 7 7 VAL CB C 13 34.437 0 . . . . . . . 120 VAL CB . 53202 1 23 . 1 . 1 7 7 VAL N N 15 126.651 0 . . . . . . . 120 VAL N . 53202 1 24 . 1 . 1 8 8 THR H H 1 9.133 0 . . . . . . . 121 THR H . 53202 1 25 . 1 . 1 8 8 THR CA C 13 61.207 0 . . . . . . . 121 THR CA . 53202 1 26 . 1 . 1 8 8 THR CB C 13 69.733 0 . . . . . . . 121 THR CB . 53202 1 27 . 1 . 1 8 8 THR N N 15 124.867 0 . . . . . . . 121 THR N . 53202 1 28 . 1 . 1 9 9 SER H H 1 8.533 0 . . . . . . . 122 SER H . 53202 1 29 . 1 . 1 9 9 SER C C 13 172.314 0 . . . . . . . 122 SER C . 53202 1 30 . 1 . 1 9 9 SER CA C 13 56.607 0 . . . . . . . 122 SER CA . 53202 1 31 . 1 . 1 9 9 SER CB C 13 66.054 0 . . . . . . . 122 SER CB . 53202 1 32 . 1 . 1 9 9 SER N N 15 119.122 0 . . . . . . . 122 SER N . 53202 1 33 . 1 . 1 10 10 ALA H H 1 9.088 0 . . . . . . . 123 ALA H . 53202 1 34 . 1 . 1 10 10 ALA C C 13 175.457 0 . . . . . . . 123 ALA C . 53202 1 35 . 1 . 1 10 10 ALA CA C 13 53.521 0 . . . . . . . 123 ALA CA . 53202 1 36 . 1 . 1 10 10 ALA CB C 13 18.557 0 . . . . . . . 123 ALA CB . 53202 1 37 . 1 . 1 10 10 ALA N N 15 124.166 0 . . . . . . . 123 ALA N . 53202 1 38 . 1 . 1 11 11 SER H H 1 7.406 0 . . . . . . . 124 SER H . 53202 1 39 . 1 . 1 11 11 SER C C 13 170.733 0 . . . . . . . 124 SER C . 53202 1 40 . 1 . 1 11 11 SER CA C 13 55.341 0 . . . . . . . 124 SER CA . 53202 1 41 . 1 . 1 11 11 SER CB C 13 63.782 0 . . . . . . . 124 SER CB . 53202 1 42 . 1 . 1 11 11 SER N N 15 109.247 0 . . . . . . . 124 SER N . 53202 1 43 . 1 . 1 13 13 LEU H H 1 8.654 0 . . . . . . . 126 LEU H . 53202 1 44 . 1 . 1 13 13 LEU C C 13 176.612 0 . . . . . . . 126 LEU C . 53202 1 45 . 1 . 1 13 13 LEU CA C 13 54.289 0 . . . . . . . 126 LEU CA . 53202 1 46 . 1 . 1 13 13 LEU CB C 13 42.901 0 . . . . . . . 126 LEU CB . 53202 1 47 . 1 . 1 13 13 LEU N N 15 125.224 0 . . . . . . . 126 LEU N . 53202 1 48 . 1 . 1 14 14 GLU H H 1 8.614 0 . . . . . . . 127 GLU H . 53202 1 49 . 1 . 1 14 14 GLU C C 13 176.707 0 . . . . . . . 127 GLU C . 53202 1 50 . 1 . 1 14 14 GLU CA C 13 56.317 0 . . . . . . . 127 GLU CA . 53202 1 51 . 1 . 1 14 14 GLU CB C 13 30.026 0 . . . . . . . 127 GLU CB . 53202 1 52 . 1 . 1 14 14 GLU N N 15 121.803 0 . . . . . . . 127 GLU N . 53202 1 53 . 1 . 1 15 15 GLU H H 1 8.881 0 . . . . . . . 128 GLU H . 53202 1 54 . 1 . 1 15 15 GLU C C 13 178.145 0 . . . . . . . 128 GLU C . 53202 1 55 . 1 . 1 15 15 GLU CA C 13 60.357 0 . . . . . . . 128 GLU CA . 53202 1 56 . 1 . 1 15 15 GLU CB C 13 29.593 0 . . . . . . . 128 GLU CB . 53202 1 57 . 1 . 1 15 15 GLU N N 15 123.71 0 . . . . . . . 128 GLU N . 53202 1 58 . 1 . 1 16 16 ALA H H 1 8.862 0 . . . . . . . 129 ALA H . 53202 1 59 . 1 . 1 16 16 ALA C C 13 179.471 0 . . . . . . . 129 ALA C . 53202 1 60 . 1 . 1 16 16 ALA CA C 13 55.422 0 . . . . . . . 129 ALA CA . 53202 1 61 . 1 . 1 16 16 ALA CB C 13 18.233 0 . . . . . . . 129 ALA CB . 53202 1 62 . 1 . 1 16 16 ALA N N 15 119.835 0 . . . . . . . 129 ALA N . 53202 1 63 . 1 . 1 17 17 THR H H 1 7.105 0 . . . . . . . 130 THR H . 53202 1 64 . 1 . 1 17 17 THR CA C 13 66.24 0 . . . . . . . 130 THR CA . 53202 1 65 . 1 . 1 17 17 THR CB C 13 68.218 0 . . . . . . . 130 THR CB . 53202 1 66 . 1 . 1 17 17 THR N N 15 115.058 0 . . . . . . . 130 THR N . 53202 1 67 . 1 . 1 18 18 LEU H H 1 7.977 0 . . . . . . . 131 LEU H . 53202 1 68 . 1 . 1 18 18 LEU C C 13 177.824 0 . . . . . . . 131 LEU C . 53202 1 69 . 1 . 1 18 18 LEU CA C 13 58.496 0 . . . . . . . 131 LEU CA . 53202 1 70 . 1 . 1 18 18 LEU CB C 13 41.492 0 . . . . . . . 131 LEU CB . 53202 1 71 . 1 . 1 18 18 LEU N N 15 122.189 0 . . . . . . . 131 LEU N . 53202 1 72 . 1 . 1 19 19 SER H H 1 8.522 0 . . . . . . . 132 SER H . 53202 1 73 . 1 . 1 19 19 SER CA C 13 62.056 0 . . . . . . . 132 SER CA . 53202 1 74 . 1 . 1 19 19 SER N N 15 113.698 0 . . . . . . . 132 SER N . 53202 1 75 . 1 . 1 20 20 GLU H H 1 7.567 0 . . . . . . . 133 GLU H . 53202 1 76 . 1 . 1 20 20 GLU C C 13 178.24 0 . . . . . . . 133 GLU C . 53202 1 77 . 1 . 1 20 20 GLU CA C 13 58.699 0 . . . . . . . 133 GLU CA . 53202 1 78 . 1 . 1 20 20 GLU CB C 13 29.16 0 . . . . . . . 133 GLU CB . 53202 1 79 . 1 . 1 20 20 GLU N N 15 121.589 0 . . . . . . . 133 GLU N . 53202 1 80 . 1 . 1 21 21 LEU H H 1 8.369 0 . . . . . . . 134 LEU H . 53202 1 81 . 1 . 1 21 21 LEU C C 13 177.256 0 . . . . . . . 134 LEU C . 53202 1 82 . 1 . 1 21 21 LEU CA C 13 58.526 0 . . . . . . . 134 LEU CA . 53202 1 83 . 1 . 1 21 21 LEU CB C 13 41.92 0 . . . . . . . 134 LEU CB . 53202 1 84 . 1 . 1 21 21 LEU N N 15 120.655 0 . . . . . . . 134 LEU N . 53202 1 85 . 1 . 1 22 22 LYS H H 1 8.349 0 . . . . . . . 135 LYS H . 53202 1 86 . 1 . 1 22 22 LYS C C 13 177.009 0 . . . . . . . 135 LYS C . 53202 1 87 . 1 . 1 22 22 LYS CA C 13 61.084 0 . . . . . . . 135 LYS CA . 53202 1 88 . 1 . 1 22 22 LYS CB C 13 32.298 0 . . . . . . . 135 LYS CB . 53202 1 89 . 1 . 1 22 22 LYS N N 15 118.079 0 . . . . . . . 135 LYS N . 53202 1 90 . 1 . 1 23 23 THR H H 1 7.745 0 . . . . . . . 136 THR H . 53202 1 91 . 1 . 1 23 23 THR CA C 13 67.079 0 . . . . . . . 136 THR CA . 53202 1 92 . 1 . 1 23 23 THR CB C 13 68.543 0 . . . . . . . 136 THR CB . 53202 1 93 . 1 . 1 23 23 THR N N 15 115.27 0 . . . . . . . 136 THR N . 53202 1 94 . 1 . 1 24 24 VAL H H 1 7.936 0 . . . . . . . 137 VAL H . 53202 1 95 . 1 . 1 24 24 VAL C C 13 177.975 0 . . . . . . . 137 VAL C . 53202 1 96 . 1 . 1 24 24 VAL CA C 13 66.223 0 . . . . . . . 137 VAL CA . 53202 1 97 . 1 . 1 24 24 VAL CB C 13 31.865 0 . . . . . . . 137 VAL CB . 53202 1 98 . 1 . 1 24 24 VAL N N 15 121.696 0 . . . . . . . 137 VAL N . 53202 1 99 . 1 . 1 25 25 LEU H H 1 8.427 0 . . . . . . . 138 LEU H . 53202 1 100 . 1 . 1 25 25 LEU C C 13 177.767 0 . . . . . . . 138 LEU C . 53202 1 101 . 1 . 1 25 25 LEU CA C 13 57.768 0 . . . . . . . 138 LEU CA . 53202 1 102 . 1 . 1 25 25 LEU CB C 13 41.927 0 . . . . . . . 138 LEU CB . 53202 1 103 . 1 . 1 25 25 LEU N N 15 120.085 0 . . . . . . . 138 LEU N . 53202 1 104 . 1 . 1 26 26 LYS H H 1 8.189 0 . . . . . . . 139 LYS H . 53202 1 105 . 1 . 1 26 26 LYS C C 13 178.164 0 . . . . . . . 139 LYS C . 53202 1 106 . 1 . 1 26 26 LYS CA C 13 59.537 0 . . . . . . . 139 LYS CA . 53202 1 107 . 1 . 1 26 26 LYS CB C 13 32.081 0 . . . . . . . 139 LYS CB . 53202 1 108 . 1 . 1 26 26 LYS N N 15 116.324 0 . . . . . . . 139 LYS N . 53202 1 109 . 1 . 1 27 27 SER H H 1 7.418 0 . . . . . . . 140 SER H . 53202 1 110 . 1 . 1 27 27 SER CA C 13 61.004 0 . . . . . . . 140 SER CA . 53202 1 111 . 1 . 1 27 27 SER CB C 13 63.133 0 . . . . . . . 140 SER CB . 53202 1 112 . 1 . 1 27 27 SER N N 15 114.327 0 . . . . . . . 140 SER N . 53202 1 113 . 1 . 1 28 28 PHE H H 1 7.382 0 . . . . . . . 141 PHE H . 53202 1 114 . 1 . 1 28 28 PHE C C 13 174.757 0 . . . . . . . 141 PHE C . 53202 1 115 . 1 . 1 28 28 PHE CA C 13 57.242 0 . . . . . . . 141 PHE CA . 53202 1 116 . 1 . 1 28 28 PHE CB C 13 39.006 0 . . . . . . . 141 PHE CB . 53202 1 117 . 1 . 1 28 28 PHE N N 15 118.787 0 . . . . . . . 141 PHE N . 53202 1 118 . 1 . 1 29 29 LEU H H 1 7.268 0 . . . . . . . 142 LEU H . 53202 1 119 . 1 . 1 29 29 LEU C C 13 176.381 0 . . . . . . . 142 LEU C . 53202 1 120 . 1 . 1 29 29 LEU CA C 13 54.694 0 . . . . . . . 142 LEU CA . 53202 1 121 . 1 . 1 29 29 LEU CB C 13 42.36 0 . . . . . . . 142 LEU CB . 53202 1 122 . 1 . 1 29 29 LEU N N 15 119.372 0 . . . . . . . 142 LEU N . 53202 1 123 . 1 . 1 30 30 SER H H 1 8.546 0 . . . . . . . 143 SER H . 53202 1 124 . 1 . 1 30 30 SER CA C 13 57.407 0 . . . . . . . 143 SER CA . 53202 1 125 . 1 . 1 30 30 SER CB C 13 64.54 0 . . . . . . . 143 SER CB . 53202 1 126 . 1 . 1 30 30 SER N N 15 116.795 0 . . . . . . . 143 SER N . 53202 1 127 . 1 . 1 31 31 GLN H H 1 8.526 0 . . . . . . . 144 GLN H . 53202 1 128 . 1 . 1 31 31 GLN CA C 13 58.132 0 . . . . . . . 144 GLN CA . 53202 1 129 . 1 . 1 31 31 GLN CB C 13 28.836 0 . . . . . . . 144 GLN CB . 53202 1 130 . 1 . 1 31 31 GLN N N 15 121.397 0 . . . . . . . 144 GLN N . 53202 1 131 . 1 . 1 32 32 GLY H H 1 8.801 0 . . . . . . . 145 GLY H . 53202 1 132 . 1 . 1 32 32 GLY CA C 13 45.201 0 . . . . . . . 145 GLY CA . 53202 1 133 . 1 . 1 32 32 GLY N N 15 112.849 0 . . . . . . . 145 GLY N . 53202 1 134 . 1 . 1 33 33 GLN H H 1 7.711 0 . . . . . . . 146 GLN H . 53202 1 135 . 1 . 1 33 33 GLN C C 13 174.794 0 . . . . . . . 146 GLN C . 53202 1 136 . 1 . 1 33 33 GLN CA C 13 55.301 0 . . . . . . . 146 GLN CA . 53202 1 137 . 1 . 1 33 33 GLN CB C 13 31.216 0 . . . . . . . 146 GLN CB . 53202 1 138 . 1 . 1 33 33 GLN N N 15 118.787 0 . . . . . . . 146 GLN N . 53202 1 139 . 1 . 1 34 34 VAL H H 1 8.083 0 . . . . . . . 147 VAL H . 53202 1 140 . 1 . 1 34 34 VAL C C 13 173.526 0 . . . . . . . 147 VAL C . 53202 1 141 . 1 . 1 34 34 VAL CA C 13 60.6 0 . . . . . . . 147 VAL CA . 53202 1 142 . 1 . 1 34 34 VAL CB C 13 34.894 0 . . . . . . . 147 VAL CB . 53202 1 143 . 1 . 1 34 34 VAL N N 15 119.899 0 . . . . . . . 147 VAL N . 53202 1 144 . 1 . 1 35 35 LEU H H 1 8.783 0 . . . . . . . 148 LEU H . 53202 1 145 . 1 . 1 35 35 LEU C C 13 175.325 0 . . . . . . . 148 LEU C . 53202 1 146 . 1 . 1 35 35 LEU CA C 13 55.019 0 . . . . . . . 148 LEU CA . 53202 1 147 . 1 . 1 35 35 LEU CB C 13 43.766 0 . . . . . . . 148 LEU CB . 53202 1 148 . 1 . 1 35 35 LEU N N 15 127.293 0 . . . . . . . 148 LEU N . 53202 1 149 . 1 . 1 36 36 LYS H H 1 8.328 0 . . . . . . . 149 LYS H . 53202 1 150 . 1 . 1 36 36 LYS C C 13 172.939 0 . . . . . . . 149 LYS C . 53202 1 151 . 1 . 1 36 36 LYS CA C 13 54.896 0 . . . . . . . 149 LYS CA . 53202 1 152 . 1 . 1 36 36 LYS CB C 13 33.163 0 . . . . . . . 149 LYS CB . 53202 1 153 . 1 . 1 36 36 LYS N N 15 129.461 0 . . . . . . . 149 LYS N . 53202 1 154 . 1 . 1 37 37 LEU H H 1 8.635 0 . . . . . . . 150 LEU H . 53202 1 155 . 1 . 1 37 37 LEU CA C 13 54.749 0 . . . . . . . 150 LEU CA . 53202 1 156 . 1 . 1 37 37 LEU CB C 13 44.319 0 . . . . . . . 150 LEU CB . 53202 1 157 . 1 . 1 37 37 LEU N N 15 128.409 0 . . . . . . . 150 LEU N . 53202 1 158 . 1 . 1 38 38 GLU H H 1 8.86 0 . . . . . . . 151 GLU H . 53202 1 159 . 1 . 1 38 38 GLU C C 13 172.579 0 . . . . . . . 151 GLU C . 53202 1 160 . 1 . 1 38 38 GLU CA C 13 55.019 0 . . . . . . . 151 GLU CA . 53202 1 161 . 1 . 1 38 38 GLU CB C 13 32.514 0 . . . . . . . 151 GLU CB . 53202 1 162 . 1 . 1 38 38 GLU N N 15 128.631 0 . . . . . . . 151 GLU N . 53202 1 163 . 1 . 1 39 39 ALA H H 1 8.687 0 . . . . . . . 152 ALA H . 53202 1 164 . 1 . 1 39 39 ALA C C 13 175.703 0 . . . . . . . 152 ALA C . 53202 1 165 . 1 . 1 39 39 ALA CA C 13 50.583 0 . . . . . . . 152 ALA CA . 53202 1 166 . 1 . 1 39 39 ALA CB C 13 20.18 0 . . . . . . . 152 ALA CB . 53202 1 167 . 1 . 1 39 39 ALA N N 15 128.408 0 . . . . . . . 152 ALA N . 53202 1 168 . 1 . 1 40 40 LYS H H 1 9.24 0 . . . . . . . 153 LYS H . 53202 1 169 . 1 . 1 40 40 LYS C C 13 174.624 0 . . . . . . . 153 LYS C . 53202 1 170 . 1 . 1 40 40 LYS CA C 13 54.532 0 . . . . . . . 153 LYS CA . 53202 1 171 . 1 . 1 40 40 LYS CB C 13 35.76 0 . . . . . . . 153 LYS CB . 53202 1 172 . 1 . 1 40 40 LYS N N 15 123.472 0 . . . . . . . 153 LYS N . 53202 1 173 . 1 . 1 41 41 THR H H 1 8.638 0 . . . . . . . 154 THR H . 53202 1 174 . 1 . 1 41 41 THR C C 13 173.961 0 . . . . . . . 154 THR C . 53202 1 175 . 1 . 1 41 41 THR CA C 13 60.374 0 . . . . . . . 154 THR CA . 53202 1 176 . 1 . 1 41 41 THR CB C 13 69.841 0 . . . . . . . 154 THR CB . 53202 1 177 . 1 . 1 41 41 THR N N 15 117.118 0 . . . . . . . 154 THR N . 53202 1 178 . 1 . 1 42 42 ASP H H 1 8.718 0 . . . . . . . 155 ASP H . 53202 1 179 . 1 . 1 42 42 ASP CA C 13 50.608 0 . . . . . . . 155 ASP CA . 53202 1 180 . 1 . 1 42 42 ASP CB C 13 42.36 0 . . . . . . . 155 ASP CB . 53202 1 181 . 1 . 1 42 42 ASP N N 15 122.067 0 . . . . . . . 155 ASP N . 53202 1 182 . 1 . 1 44 44 SER H H 1 8.126 0 . . . . . . . 157 SER H . 53202 1 183 . 1 . 1 44 44 SER CA C 13 61.179 0 . . . . . . . 157 SER CA . 53202 1 184 . 1 . 1 44 44 SER CB C 13 62.917 0 . . . . . . . 157 SER CB . 53202 1 185 . 1 . 1 44 44 SER N N 15 114.096 0 . . . . . . . 157 SER N . 53202 1 186 . 1 . 1 45 45 ILE H H 1 7.282 0 . . . . . . . 158 ILE H . 53202 1 187 . 1 . 1 45 45 ILE C C 13 177.448 0 . . . . . . . 158 ILE C . 53202 1 188 . 1 . 1 45 45 ILE CA C 13 63.14 0 . . . . . . . 158 ILE CA . 53202 1 189 . 1 . 1 45 45 ILE CB C 13 37.775 0 . . . . . . . 158 ILE CB . 53202 1 190 . 1 . 1 45 45 ILE N N 15 112.558 0 . . . . . . . 158 ILE N . 53202 1 191 . 1 . 1 46 46 LEU H H 1 7.725 0 . . . . . . . 159 LEU H . 53202 1 192 . 1 . 1 46 46 LEU C C 13 176.044 0 . . . . . . . 159 LEU C . 53202 1 193 . 1 . 1 46 46 LEU CA C 13 59.965 0 . . . . . . . 159 LEU CA . 53202 1 194 . 1 . 1 46 46 LEU CB C 13 40.013 0 . . . . . . . 159 LEU CB . 53202 1 195 . 1 . 1 46 46 LEU N N 15 114.586 0 . . . . . . . 159 LEU N . 53202 1 196 . 1 . 1 47 47 GLY H H 1 8.57 0 . . . . . . . 160 GLY H . 53202 1 197 . 1 . 1 47 47 GLY CA C 13 45.591 0 . . . . . . . 160 GLY CA . 53202 1 198 . 1 . 1 47 47 GLY N N 15 108.582 0 . . . . . . . 160 GLY N . 53202 1 199 . 1 . 1 48 48 GLY H H 1 8.922 0 . . . . . . . 161 GLY H . 53202 1 200 . 1 . 1 48 48 GLY CA C 13 45.133 0 . . . . . . . 161 GLY CA . 53202 1 201 . 1 . 1 48 48 GLY N N 15 109.282 0 . . . . . . . 161 GLY N . 53202 1 202 . 1 . 1 49 49 MET H H 1 6.632 0 . . . . . . . 162 MET H . 53202 1 203 . 1 . 1 49 49 MET C C 13 172.807 0 . . . . . . . 162 MET C . 53202 1 204 . 1 . 1 49 49 MET CA C 13 54.529 0 . . . . . . . 162 MET CA . 53202 1 205 . 1 . 1 49 49 MET CB C 13 37.383 0 . . . . . . . 162 MET CB . 53202 1 206 . 1 . 1 49 49 MET N N 15 113.853 0 . . . . . . . 162 MET N . 53202 1 207 . 1 . 1 50 50 ILE H H 1 8.834 0 . . . . . . . 163 ILE H . 53202 1 208 . 1 . 1 50 50 ILE CA C 13 61.004 0 . . . . . . . 163 ILE CA . 53202 1 209 . 1 . 1 50 50 ILE CB C 13 41.494 0 . . . . . . . 163 ILE CB . 53202 1 210 . 1 . 1 50 50 ILE N N 15 120.413 0 . . . . . . . 163 ILE N . 53202 1 211 . 1 . 1 51 51 VAL H H 1 8.734 0 . . . . . . . 164 VAL H . 53202 1 212 . 1 . 1 51 51 VAL C C 13 172.22 0 . . . . . . . 164 VAL C . 53202 1 213 . 1 . 1 51 51 VAL CA C 13 61.19 0 . . . . . . . 164 VAL CA . 53202 1 214 . 1 . 1 51 51 VAL N N 15 127.105 0 . . . . . . . 164 VAL N . 53202 1 215 . 1 . 1 52 52 ARG H H 1 8.95 0 . . . . . . . 165 ARG H . 53202 1 216 . 1 . 1 52 52 ARG C C 13 174.189 0 . . . . . . . 165 ARG C . 53202 1 217 . 1 . 1 52 52 ARG CA C 13 54.689 0 . . . . . . . 165 ARG CA . 53202 1 218 . 1 . 1 52 52 ARG N N 15 128.129 0 . . . . . . . 165 ARG N . 53202 1 219 . 1 . 1 53 53 ILE H H 1 8.76 0 . . . . . . . 166 ILE H . 53202 1 220 . 1 . 1 53 53 ILE CA C 13 60.519 0 . . . . . . . 166 ILE CA . 53202 1 221 . 1 . 1 53 53 ILE CB C 13 40.168 0 . . . . . . . 166 ILE CB . 53202 1 222 . 1 . 1 53 53 ILE N N 15 125.819 0 . . . . . . . 166 ILE N . 53202 1 223 . 1 . 1 54 54 GLY H H 1 8.824 0 . . . . . . . 167 GLY H . 53202 1 224 . 1 . 1 54 54 GLY CA C 13 47.331 0 . . . . . . . 167 GLY CA . 53202 1 225 . 1 . 1 54 54 GLY N N 15 117.141 0 . . . . . . . 167 GLY N . 53202 1 226 . 1 . 1 55 55 GLU H H 1 9.037 0 . . . . . . . 168 GLU H . 53202 1 227 . 1 . 1 55 55 GLU C C 13 175.323 0 . . . . . . . 168 GLU C . 53202 1 228 . 1 . 1 55 55 GLU CA C 13 56.171 0 . . . . . . . 168 GLU CA . 53202 1 229 . 1 . 1 55 55 GLU CB C 13 30.011 0 . . . . . . . 168 GLU CB . 53202 1 230 . 1 . 1 55 55 GLU N N 15 126.024 0 . . . . . . . 168 GLU N . 53202 1 231 . 1 . 1 56 56 LYS H H 1 8.047 0 . . . . . . . 169 LYS H . 53202 1 232 . 1 . 1 56 56 LYS C C 13 173.829 0 . . . . . . . 169 LYS C . 53202 1 233 . 1 . 1 56 56 LYS CA C 13 55.017 0 . . . . . . . 169 LYS CA . 53202 1 234 . 1 . 1 56 56 LYS CB C 13 34.137 0 . . . . . . . 169 LYS CB . 53202 1 235 . 1 . 1 56 56 LYS N N 15 120.434 0 . . . . . . . 169 LYS N . 53202 1 236 . 1 . 1 57 57 TYR H H 1 8.24 0 . . . . . . . 170 TYR H . 53202 1 237 . 1 . 1 57 57 TYR C C 13 173.621 0 . . . . . . . 170 TYR C . 53202 1 238 . 1 . 1 57 57 TYR CA C 13 56.607 0 . . . . . . . 170 TYR CA . 53202 1 239 . 1 . 1 57 57 TYR CB C 13 41.711 0 . . . . . . . 170 TYR CB . 53202 1 240 . 1 . 1 57 57 TYR N N 15 118.083 0 . . . . . . . 170 TYR N . 53202 1 241 . 1 . 1 58 58 VAL H H 1 8.938 0 . . . . . . . 171 VAL H . 53202 1 242 . 1 . 1 58 58 VAL C C 13 172.712 0 . . . . . . . 171 VAL C . 53202 1 243 . 1 . 1 58 58 VAL CA C 13 61.571 0 . . . . . . . 171 VAL CA . 53202 1 244 . 1 . 1 58 58 VAL CB C 13 33.921 0 . . . . . . . 171 VAL CB . 53202 1 245 . 1 . 1 58 58 VAL N N 15 120.249 0 . . . . . . . 171 VAL N . 53202 1 246 . 1 . 1 59 59 ASP H H 1 9.172 0 . . . . . . . 172 ASP H . 53202 1 247 . 1 . 1 59 59 ASP CA C 13 53.116 0 . . . . . . . 172 ASP CA . 53202 1 248 . 1 . 1 59 59 ASP CB C 13 40.516 0 . . . . . . . 172 ASP CB . 53202 1 249 . 1 . 1 59 59 ASP N N 15 126.873 0 . . . . . . . 172 ASP N . 53202 1 250 . 1 . 1 60 60 MET H H 1 8.396 0 . . . . . . . 173 MET H . 53202 1 251 . 1 . 1 60 60 MET CA C 13 54.208 0 . . . . . . . 173 MET CA . 53202 1 252 . 1 . 1 60 60 MET N N 15 127.474 0 . . . . . . . 173 MET N . 53202 1 253 . 1 . 1 61 61 SER H H 1 9.073 0 . . . . . . . 174 SER H . 53202 1 254 . 1 . 1 61 61 SER C C 13 175.154 0 . . . . . . . 174 SER C . 53202 1 255 . 1 . 1 61 61 SER CA C 13 58.651 0 . . . . . . . 174 SER CA . 53202 1 256 . 1 . 1 61 61 SER CB C 13 66.704 0 . . . . . . . 174 SER CB . 53202 1 257 . 1 . 1 61 61 SER N N 15 117.729 0 . . . . . . . 174 SER N . 53202 1 258 . 1 . 1 62 62 VAL H H 1 8.082 0 . . . . . . . 175 VAL H . 53202 1 259 . 1 . 1 62 62 VAL C C 13 176.707 0 . . . . . . . 175 VAL C . 53202 1 260 . 1 . 1 62 62 VAL CA C 13 65.8 0 . . . . . . . 175 VAL CA . 53202 1 261 . 1 . 1 62 62 VAL N N 15 123.228 0 . . . . . . . 175 VAL N . 53202 1 262 . 1 . 1 63 63 LYS H H 1 7.999 0 . . . . . . . 176 LYS H . 53202 1 263 . 1 . 1 63 63 LYS C C 13 176.498 0 . . . . . . . 176 LYS C . 53202 1 264 . 1 . 1 63 63 LYS CA C 13 61.204 0 . . . . . . . 176 LYS CA . 53202 1 265 . 1 . 1 63 63 LYS N N 15 119.143 0 . . . . . . . 176 LYS N . 53202 1 266 . 1 . 1 64 64 THR H H 1 7.611 0 . . . . . . . 177 THR H . 53202 1 267 . 1 . 1 64 64 THR CA C 13 66.16 0 . . . . . . . 177 THR CA . 53202 1 268 . 1 . 1 64 64 THR CB C 13 67.785 0 . . . . . . . 177 THR CB . 53202 1 269 . 1 . 1 64 64 THR N N 15 115.404 0 . . . . . . . 177 THR N . 53202 1 270 . 1 . 1 65 65 LYS H H 1 7.223 0 . . . . . . . 178 LYS H . 53202 1 271 . 1 . 1 65 65 LYS C C 13 178.271 0 . . . . . . . 178 LYS C . 53202 1 272 . 1 . 1 65 65 LYS CA C 13 59.993 0 . . . . . . . 178 LYS CA . 53202 1 273 . 1 . 1 65 65 LYS CB C 13 32.622 0 . . . . . . . 178 LYS CB . 53202 1 274 . 1 . 1 65 65 LYS N N 15 121.632 0 . . . . . . . 178 LYS N . 53202 1 275 . 1 . 1 66 66 ILE H H 1 8.056 0 . . . . . . . 179 ILE H . 53202 1 276 . 1 . 1 66 66 ILE C C 13 176.707 0 . . . . . . . 179 ILE C . 53202 1 277 . 1 . 1 66 66 ILE CA C 13 64.281 0 . . . . . . . 179 ILE CA . 53202 1 278 . 1 . 1 66 66 ILE CB C 13 37.275 0 . . . . . . . 179 ILE CB . 53202 1 279 . 1 . 1 66 66 ILE N N 15 117.141 0 . . . . . . . 179 ILE N . 53202 1 280 . 1 . 1 67 67 GLN H H 1 8.118 0 . . . . . . . 180 GLN H . 53202 1 281 . 1 . 1 67 67 GLN C C 13 177.729 0 . . . . . . . 180 GLN C . 53202 1 282 . 1 . 1 67 67 GLN CA C 13 59.245 0 . . . . . . . 180 GLN CA . 53202 1 283 . 1 . 1 67 67 GLN CB C 13 28.186 0 . . . . . . . 180 GLN CB . 53202 1 284 . 1 . 1 67 67 GLN N N 15 119.136 0 . . . . . . . 180 GLN N . 53202 1 285 . 1 . 1 68 68 LYS H H 1 7.936 0 . . . . . . . 181 LYS H . 53202 1 286 . 1 . 1 68 68 LYS C C 13 178.183 0 . . . . . . . 181 LYS C . 53202 1 287 . 1 . 1 68 68 LYS CA C 13 59.454 0 . . . . . . . 181 LYS CA . 53202 1 288 . 1 . 1 68 68 LYS CB C 13 32.166 0 . . . . . . . 181 LYS CB . 53202 1 289 . 1 . 1 68 68 LYS N N 15 119.058 0 . . . . . . . 181 LYS N . 53202 1 290 . 1 . 1 69 69 LEU H H 1 7.736 0 . . . . . . . 182 LEU H . 53202 1 291 . 1 . 1 69 69 LEU C C 13 177.504 0 . . . . . . . 182 LEU C . 53202 1 292 . 1 . 1 69 69 LEU CA C 13 57.485 0 . . . . . . . 182 LEU CA . 53202 1 293 . 1 . 1 69 69 LEU CB C 13 41.603 0 . . . . . . . 182 LEU CB . 53202 1 294 . 1 . 1 69 69 LEU N N 15 120.885 0 . . . . . . . 182 LEU N . 53202 1 295 . 1 . 1 70 70 GLY H H 1 7.831 0 . . . . . . . 183 GLY H . 53202 1 296 . 1 . 1 70 70 GLY CA C 13 46.648 0 . . . . . . . 183 GLY CA . 53202 1 297 . 1 . 1 70 70 GLY N N 15 105.778 0 . . . . . . . 183 GLY N . 53202 1 298 . 1 . 1 71 71 ARG H H 1 7.564 0 . . . . . . . 184 ARG H . 53202 1 299 . 1 . 1 71 71 ARG C C 13 177.028 0 . . . . . . . 184 ARG C . 53202 1 300 . 1 . 1 71 71 ARG CA C 13 58.618 0 . . . . . . . 184 ARG CA . 53202 1 301 . 1 . 1 71 71 ARG CB C 13 30.026 0 . . . . . . . 184 ARG CB . 53202 1 302 . 1 . 1 71 71 ARG N N 15 119.436 0 . . . . . . . 184 ARG N . 53202 1 303 . 1 . 1 72 72 ALA H H 1 7.672 0 . . . . . . . 185 ALA H . 53202 1 304 . 1 . 1 72 72 ALA C C 13 178.619 0 . . . . . . . 185 ALA C . 53202 1 305 . 1 . 1 72 72 ALA CA C 13 53.85 0 . . . . . . . 185 ALA CA . 53202 1 306 . 1 . 1 72 72 ALA CB C 13 18.449 0 . . . . . . . 185 ALA CB . 53202 1 307 . 1 . 1 72 72 ALA N N 15 121.373 0 . . . . . . . 185 ALA N . 53202 1 308 . 1 . 1 73 73 MET H H 1 7.887 0 . . . . . . . 186 MET H . 53202 1 309 . 1 . 1 73 73 MET C C 13 176.063 0 . . . . . . . 186 MET C . 53202 1 310 . 1 . 1 73 73 MET CA C 13 57.167 0 . . . . . . . 186 MET CA . 53202 1 311 . 1 . 1 73 73 MET CB C 13 32.514 0 . . . . . . . 186 MET CB . 53202 1 312 . 1 . 1 73 73 MET N N 15 116.795 0 . . . . . . . 186 MET N . 53202 1 313 . 1 . 1 74 74 ARG H H 1 7.644 0 . . . . . . . 187 ARG H . 53202 1 314 . 1 . 1 74 74 ARG C C 13 175.646 0 . . . . . . . 187 ARG C . 53202 1 315 . 1 . 1 74 74 ARG CA C 13 57.167 0 . . . . . . . 187 ARG CA . 53202 1 316 . 1 . 1 74 74 ARG CB C 13 30.783 0 . . . . . . . 187 ARG CB . 53202 1 317 . 1 . 1 74 74 ARG N N 15 118.317 0 . . . . . . . 187 ARG N . 53202 1 318 . 1 . 1 75 75 GLU H H 1 7.756 0 . . . . . . . 188 GLU H . 53202 1 319 . 1 . 1 75 75 GLU C C 13 175.533 0 . . . . . . . 188 GLU C . 53202 1 320 . 1 . 1 75 75 GLU CA C 13 56.831 0 . . . . . . . 188 GLU CA . 53202 1 321 . 1 . 1 75 75 GLU CB C 13 30.35 0 . . . . . . . 188 GLU CB . 53202 1 322 . 1 . 1 75 75 GLU N N 15 118.433 0 . . . . . . . 188 GLU N . 53202 1 323 . 1 . 1 76 76 ILE H H 1 7.746 0 . . . . . . . 189 ILE H . 53202 1 324 . 1 . 1 76 76 ILE C C 13 174.321 0 . . . . . . . 189 ILE C . 53202 1 325 . 1 . 1 76 76 ILE CA C 13 61.49 0 . . . . . . . 189 ILE CA . 53202 1 326 . 1 . 1 76 76 ILE CB C 13 38.573 0 . . . . . . . 189 ILE CB . 53202 1 327 . 1 . 1 76 76 ILE N N 15 120.063 0 . . . . . . . 189 ILE N . 53202 1 328 . 1 . 1 77 77 VAL H H 1 7.561 0 . . . . . . . 190 VAL H . 53202 1 329 . 1 . 1 77 77 VAL C C 13 180.001 0 . . . . . . . 190 VAL C . 53202 1 330 . 1 . 1 77 77 VAL CA C 13 63.836 0 . . . . . . . 190 VAL CA . 53202 1 331 . 1 . 1 77 77 VAL CB C 13 33.163 0 . . . . . . . 190 VAL CB . 53202 1 332 . 1 . 1 77 77 VAL N N 15 127.823 0 . . . . . . . 190 VAL N . 53202 1 stop_ save_