data_27801 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 27801 _Entry.Title ; Backbone 1H, 13C, and 15N chemical shift assignments for RCAN1 residues 128-164 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2019-02-25 _Entry.Accession_date 2019-02-25 _Entry.Last_release_date 2019-02-25 _Entry.Original_release_date 2019-02-25 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.6.0 _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 Wolfgang Peti . . . . 27801 2 Rebecca Page . . . . 27801 3 Yang Li . . . . 27801 4 Sarah Sheftic . . . . 27801 5 Simina Grigoriu . . . . 27801 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 27801 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 65 27801 '15N chemical shifts' 34 27801 '1H chemical shifts' 34 27801 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 . . 2020-09-24 2019-02-25 update BMRB 'update entry citation' 27801 1 . . 2020-07-09 2019-02-25 original author 'original release' 27801 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 27994 'RCAN1 residues 89-197' 27801 BMRB 27995 'phosphorylated RCAN1 residues 89-197' 27801 BMRB 27996 'calcineurin catalytic subunit A residues 27-348 in complex with RCAN1 128-164' 27801 BMRB 27997 'RCAN1 residues 128-164 in complex with calcineurin catalytic subunit A residues 27-348' 27801 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 27801 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 32936779 _Citation.DOI 10.1126/sciadv.aba3681 _Citation.Full_citation . _Citation.Title ; The structure of the RCAN1:CN complex explains the inhibition of and substrate recruitment by calcineurin ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Sci. Adv.' _Citation.Journal_name_full 'Science Advances' _Citation.Journal_volume 6 _Citation.Journal_issue 27 _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 3681 _Citation.Page_last 3681 _Citation.Year 2020 _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 Yang Li Y. . . . 27801 1 2 Sarah Sheftic S. R. . . 27801 1 3 Simina Grigoriu S. . . . 27801 1 4 Charles Schwieters C. D. . . 27801 1 5 Rebecca Page R. . . . 27801 1 6 Wolfgang Peti W. . . . 27801 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 27801 _Assembly.ID 1 _Assembly.Name 'RCAN1 residues 128-164' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _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 'RCAN1 residues 128-164' 1 $RCAN1_residues_128-164 A . yes native no no . . . 27801 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_RCAN1_residues_128-164 _Entity.Sf_category entity _Entity.Sf_framecode RCAN1_residues_128-164 _Entity.Entry_ID 27801 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name RCAN1_residues_128-164 _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 ; GHMNYDLLYAISKLGPGEKY ELHAATDTTPSVVITVCESD ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq 'Residue N 4 is residue N 128 in RCAN1 sequence' _Entity.Polymer_author_seq_details 'GHM are cloning artefact; RCAN1 sequence starts with NYDL' _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 40 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation ; V158I H159T ; _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 yes UNP P53805-2 . RCAN1 . . . . . . . . . . . . . . 27801 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 125 GLY . 27801 1 2 126 HIS . 27801 1 3 127 MET . 27801 1 4 128 ASN . 27801 1 5 129 TYR . 27801 1 6 130 ASP . 27801 1 7 131 LEU . 27801 1 8 132 LEU . 27801 1 9 133 TYR . 27801 1 10 134 ALA . 27801 1 11 135 ILE . 27801 1 12 136 SER . 27801 1 13 137 LYS . 27801 1 14 138 LEU . 27801 1 15 139 GLY . 27801 1 16 140 PRO . 27801 1 17 141 GLY . 27801 1 18 142 GLU . 27801 1 19 143 LYS . 27801 1 20 144 TYR . 27801 1 21 145 GLU . 27801 1 22 146 LEU . 27801 1 23 147 HIS . 27801 1 24 148 ALA . 27801 1 25 149 ALA . 27801 1 26 150 THR . 27801 1 27 151 ASP . 27801 1 28 152 THR . 27801 1 29 153 THR . 27801 1 30 154 PRO . 27801 1 31 155 SER . 27801 1 32 156 VAL . 27801 1 33 157 VAL . 27801 1 34 158 ILE . 27801 1 35 159 THR . 27801 1 36 160 VAL . 27801 1 37 161 CYS . 27801 1 38 162 GLU . 27801 1 39 163 SER . 27801 1 40 164 ASP . 27801 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 27801 1 . HIS 2 2 27801 1 . MET 3 3 27801 1 . ASN 4 4 27801 1 . TYR 5 5 27801 1 . ASP 6 6 27801 1 . LEU 7 7 27801 1 . LEU 8 8 27801 1 . TYR 9 9 27801 1 . ALA 10 10 27801 1 . ILE 11 11 27801 1 . SER 12 12 27801 1 . LYS 13 13 27801 1 . LEU 14 14 27801 1 . GLY 15 15 27801 1 . PRO 16 16 27801 1 . GLY 17 17 27801 1 . GLU 18 18 27801 1 . LYS 19 19 27801 1 . TYR 20 20 27801 1 . GLU 21 21 27801 1 . LEU 22 22 27801 1 . HIS 23 23 27801 1 . ALA 24 24 27801 1 . ALA 25 25 27801 1 . THR 26 26 27801 1 . ASP 27 27 27801 1 . THR 28 28 27801 1 . THR 29 29 27801 1 . PRO 30 30 27801 1 . SER 31 31 27801 1 . VAL 32 32 27801 1 . VAL 33 33 27801 1 . ILE 34 34 27801 1 . THR 35 35 27801 1 . VAL 36 36 27801 1 . CYS 37 37 27801 1 . GLU 38 38 27801 1 . SER 39 39 27801 1 . ASP 40 40 27801 1 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 27801 _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 $RCAN1_residues_128-164 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . RCAN1 . 27801 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source _Entity_experimental_src_list.Entry_ID 27801 _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 $RCAN1_residues_128-164 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . THMT . . . 27801 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 27801 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'RCAN1 residues 128-164' '[U-99% 15N]' . . 1 $RCAN1_residues_128-164 . . 0.6 . . mM . . . . 27801 1 2 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 27801 1 3 'sodium chloride' 'natural abundance' . . . . . . 50 . . mM . . . . 27801 1 4 TCEP 'natural abundance' . . . . . . 0.5 . . mM . . . . 27801 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 27801 _Sample.ID 2 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'RCAN1 residues 128-164' '[U-99% 13C; U-99% 15N]' . . 1 $RCAN1_residues_128-164 . . 0.6 . . mM . . . . 27801 2 2 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 27801 2 3 'sodium chloride' 'natural abundance' . . . . . . 50 . . mM . . . . 27801 2 4 TCEP 'natural abundance' . . . . . . 0.5 . . mM . . . . 27801 2 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 27801 _Sample_condition_list.ID 1 _Sample_condition_list.Name . _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' 50 . mM 27801 1 pH 6.8 . pH 27801 1 pressure 1 . atm 27801 1 temperature 298 . K 27801 1 stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 27801 _Software.ID 1 _Software.Type . _Software.Name TOPSPIN _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 27801 1 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . collection 27801 1 . processing 27801 1 stop_ save_ save_XEASY _Software.Sf_category software _Software.Sf_framecode XEASY _Software.Entry_ID 27801 _Software.ID 2 _Software.Type . _Software.Name XEASY _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Keller and Wuthrich' . . 27801 2 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'chemical shift assignment' 27801 2 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 27801 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details 'NEO console' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 27801 _NMR_spectrometer_list.ID 1 _NMR_spectrometer_list.Name . loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker Avance . 600 'NEO console' . . 27801 1 stop_ save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID 27801 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_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.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27801 1 2 '3D HNCA' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27801 1 3 '3D HN(CO)CA' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27801 1 4 '3D HNCACB' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27801 1 5 '3D CBCA(CO)NH' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27801 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 27801 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name . _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 0.251449530 . . . . . 27801 1 H 1 DSS 'methyl protons' . . . . ppm 0 internal direct 1 . . . . . 27801 1 N 15 DSS 'methyl protons' . . . . ppm 0 na indirect 0.101329118 . . . . . 27801 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_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 27801 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _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 $chemical_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 HSQC' . . . 27801 1 2 '3D HNCA' . . . 27801 1 3 '3D HN(CO)CA' . . . 27801 1 4 '3D HNCACB' . . . 27801 1 5 '3D CBCA(CO)NH' . . . 27801 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 3 3 MET H H 1 8.331 0.003 . 1 . . . . . 127 MET H . 27801 1 2 . 1 . 1 3 3 MET CA C 13 55.444 0.3 . 1 . . . . . 127 MET CA . 27801 1 3 . 1 . 1 3 3 MET N N 15 121.83 0.2 . 1 . . . . . 127 MET N . 27801 1 4 . 1 . 1 4 4 ASN H H 1 8.368 0.003 . 1 . . . . . 128 ASN H . 27801 1 5 . 1 . 1 4 4 ASN CA C 13 53.294 0.3 . 1 . . . . . 128 ASN CA . 27801 1 6 . 1 . 1 4 4 ASN CB C 13 38.837 0.3 . 1 . . . . . 128 ASN CB . 27801 1 7 . 1 . 1 4 4 ASN N N 15 120.195 0.2 . 1 . . . . . 128 ASN N . 27801 1 8 . 1 . 1 5 5 TYR H H 1 8.111 0.003 . 1 . . . . . 129 TYR H . 27801 1 9 . 1 . 1 5 5 TYR CA C 13 59.147 0.3 . 1 . . . . . 129 TYR CA . 27801 1 10 . 1 . 1 5 5 TYR CB C 13 38.719 0.3 . 1 . . . . . 129 TYR CB . 27801 1 11 . 1 . 1 5 5 TYR N N 15 121.184 0.2 . 1 . . . . . 129 TYR N . 27801 1 12 . 1 . 1 6 6 ASP H H 1 8.175 0.003 . 1 . . . . . 130 ASP H . 27801 1 13 . 1 . 1 6 6 ASP CA C 13 55.516 0.3 . 1 . . . . . 130 ASP CA . 27801 1 14 . 1 . 1 6 6 ASP CB C 13 40.835 0.3 . 1 . . . . . 130 ASP CB . 27801 1 15 . 1 . 1 6 6 ASP N N 15 120.408 0.2 . 1 . . . . . 130 ASP N . 27801 1 16 . 1 . 1 7 7 LEU H H 1 7.827 0.003 . 1 . . . . . 131 LEU H . 27801 1 17 . 1 . 1 7 7 LEU CA C 13 56.352 0.3 . 1 . . . . . 131 LEU CA . 27801 1 18 . 1 . 1 7 7 LEU CB C 13 42.304 0.3 . 1 . . . . . 131 LEU CB . 27801 1 19 . 1 . 1 7 7 LEU N N 15 121.656 0.2 . 1 . . . . . 131 LEU N . 27801 1 20 . 1 . 1 8 8 LEU H H 1 7.819 0.003 . 1 . . . . . 132 LEU H . 27801 1 21 . 1 . 1 8 8 LEU CA C 13 56.424 0.3 . 1 . . . . . 132 LEU CA . 27801 1 22 . 1 . 1 8 8 LEU CB C 13 42.128 0.3 . 1 . . . . . 132 LEU CB . 27801 1 23 . 1 . 1 8 8 LEU N N 15 119.972 0.2 . 1 . . . . . 132 LEU N . 27801 1 24 . 1 . 1 9 9 TYR H H 1 7.882 0.003 . 1 . . . . . 133 TYR H . 27801 1 25 . 1 . 1 9 9 TYR CA C 13 58.598 0.3 . 1 . . . . . 133 TYR CA . 27801 1 26 . 1 . 1 9 9 TYR CB C 13 38.426 0.3 . 1 . . . . . 133 TYR CB . 27801 1 27 . 1 . 1 9 9 TYR N N 15 119.181 0.2 . 1 . . . . . 133 TYR N . 27801 1 28 . 1 . 1 10 10 ALA H H 1 7.813 0.003 . 1 . . . . . 134 ALA H . 27801 1 29 . 1 . 1 10 10 ALA CA C 13 53.341 0.3 . 1 . . . . . 134 ALA CA . 27801 1 30 . 1 . 1 10 10 ALA CB C 13 18.974 0.3 . 1 . . . . . 134 ALA CB . 27801 1 31 . 1 . 1 10 10 ALA N N 15 123.417 0.2 . 1 . . . . . 134 ALA N . 27801 1 32 . 1 . 1 11 11 ILE H H 1 7.903 0.003 . 1 . . . . . 135 ILE H . 27801 1 33 . 1 . 1 11 11 ILE CA C 13 62.086 0.3 . 1 . . . . . 135 ILE CA . 27801 1 34 . 1 . 1 11 11 ILE CB C 13 38.837 0.3 . 1 . . . . . 135 ILE CB . 27801 1 35 . 1 . 1 11 11 ILE N N 15 118.122 0.2 . 1 . . . . . 135 ILE N . 27801 1 36 . 1 . 1 12 12 SER H H 1 8.039 0.003 . 1 . . . . . 136 SER H . 27801 1 37 . 1 . 1 12 12 SER CA C 13 59.1 0.3 . 1 . . . . . 136 SER CA . 27801 1 38 . 1 . 1 12 12 SER CB C 13 63.813 0.3 . 1 . . . . . 136 SER CB . 27801 1 39 . 1 . 1 12 12 SER N N 15 118.148 0.2 . 1 . . . . . 136 SER N . 27801 1 40 . 1 . 1 13 13 LYS H H 1 8.222 0.003 . 1 . . . . . 137 LYS H . 27801 1 41 . 1 . 1 13 13 LYS CA C 13 56.185 0.3 . 1 . . . . . 137 LYS CA . 27801 1 42 . 1 . 1 13 13 LYS CB C 13 30.786 0.3 . 1 . . . . . 137 LYS CB . 27801 1 43 . 1 . 1 13 13 LYS N N 15 122.602 0.2 . 1 . . . . . 137 LYS N . 27801 1 44 . 1 . 1 14 14 LEU H H 1 8.059 0.003 . 1 . . . . . 138 LEU H . 27801 1 45 . 1 . 1 14 14 LEU CA C 13 55.396 0.3 . 1 . . . . . 138 LEU CA . 27801 1 46 . 1 . 1 14 14 LEU CB C 13 42.539 0.3 . 1 . . . . . 138 LEU CB . 27801 1 47 . 1 . 1 14 14 LEU N N 15 123.339 0.2 . 1 . . . . . 138 LEU N . 27801 1 48 . 1 . 1 15 15 GLY H H 1 8.274 0.003 . 1 . . . . . 139 GLY H . 27801 1 49 . 1 . 1 15 15 GLY CA C 13 44.498 0.3 . 1 . . . . . 139 GLY CA . 27801 1 50 . 1 . 1 15 15 GLY N N 15 109.812 0.2 . 1 . . . . . 139 GLY N . 27801 1 51 . 1 . 1 17 17 GLY H H 1 8.497 0.003 . 1 . . . . . 141 GLY H . 27801 1 52 . 1 . 1 17 17 GLY CA C 13 45.415 0.3 . 1 . . . . . 141 GLY CA . 27801 1 53 . 1 . 1 17 17 GLY N N 15 109.899 0.2 . 1 . . . . . 141 GLY N . 27801 1 54 . 1 . 1 18 18 GLU H H 1 7.904 0.003 . 1 . . . . . 142 GLU H . 27801 1 55 . 1 . 1 18 18 GLU CA C 13 56.662 0.3 . 1 . . . . . 142 GLU CA . 27801 1 56 . 1 . 1 18 18 GLU CB C 13 30.786 0.3 . 1 . . . . . 142 GLU CB . 27801 1 57 . 1 . 1 18 18 GLU N N 15 120.266 0.2 . 1 . . . . . 142 GLU N . 27801 1 58 . 1 . 1 19 19 LYS H H 1 8.204 0.003 . 1 . . . . . 143 LYS H . 27801 1 59 . 1 . 1 19 19 LYS CA C 13 56.304 0.3 . 1 . . . . . 143 LYS CA . 27801 1 60 . 1 . 1 19 19 LYS CB C 13 33.254 0.3 . 1 . . . . . 143 LYS CB . 27801 1 61 . 1 . 1 19 19 LYS N N 15 121.126 0.2 . 1 . . . . . 143 LYS N . 27801 1 62 . 1 . 1 22 22 LEU H H 1 7.863 0.003 . 1 . . . . . 146 LEU H . 27801 1 63 . 1 . 1 22 22 LEU CA C 13 55.229 0.3 . 1 . . . . . 146 LEU CA . 27801 1 64 . 1 . 1 22 22 LEU CB C 13 42.774 0.3 . 1 . . . . . 146 LEU CB . 27801 1 65 . 1 . 1 22 22 LEU N N 15 121.8 0.2 . 1 . . . . . 146 LEU N . 27801 1 66 . 1 . 1 23 23 HIS H H 1 8.264 0.003 . 1 . . . . . 147 HIS H . 27801 1 67 . 1 . 1 23 23 HIS CA C 13 55.563 0.3 . 1 . . . . . 147 HIS CA . 27801 1 68 . 1 . 1 23 23 HIS CB C 13 30.257 0.3 . 1 . . . . . 147 HIS CB . 27801 1 69 . 1 . 1 23 23 HIS N N 15 119.688 0.2 . 1 . . . . . 147 HIS N . 27801 1 70 . 1 . 1 24 24 ALA H H 1 8.198 0.003 . 1 . . . . . 148 ALA H . 27801 1 71 . 1 . 1 24 24 ALA CA C 13 52.385 0.3 . 1 . . . . . 148 ALA CA . 27801 1 72 . 1 . 1 24 24 ALA CB C 13 19.444 0.3 . 1 . . . . . 148 ALA CB . 27801 1 73 . 1 . 1 24 24 ALA N N 15 124.85 0.2 . 1 . . . . . 148 ALA N . 27801 1 74 . 1 . 1 25 25 ALA H H 1 8.306 0.003 . 1 . . . . . 149 ALA H . 27801 1 75 . 1 . 1 25 25 ALA CA C 13 52.768 0.3 . 1 . . . . . 149 ALA CA . 27801 1 76 . 1 . 1 25 25 ALA CB C 13 19.326 0.3 . 1 . . . . . 149 ALA CB . 27801 1 77 . 1 . 1 25 25 ALA N N 15 123.611 0.2 . 1 . . . . . 149 ALA N . 27801 1 78 . 1 . 1 26 26 THR H H 1 8.006 0.003 . 1 . . . . . 150 THR H . 27801 1 79 . 1 . 1 26 26 THR CA C 13 61.728 0.3 . 1 . . . . . 150 THR CA . 27801 1 80 . 1 . 1 26 26 THR CB C 13 69.925 0.3 . 1 . . . . . 150 THR CB . 27801 1 81 . 1 . 1 26 26 THR N N 15 112.089 0.2 . 1 . . . . . 150 THR N . 27801 1 82 . 1 . 1 27 27 ASP H H 1 8.253 0.003 . 1 . . . . . 151 ASP H . 27801 1 83 . 1 . 1 27 27 ASP CA C 13 54.536 0.3 . 1 . . . . . 151 ASP CA . 27801 1 84 . 1 . 1 27 27 ASP CB C 13 41.07 0.3 . 1 . . . . . 151 ASP CB . 27801 1 85 . 1 . 1 27 27 ASP N N 15 122.313 0.2 . 1 . . . . . 151 ASP N . 27801 1 86 . 1 . 1 28 28 THR H H 1 8.031 0.003 . 1 . . . . . 152 THR H . 27801 1 87 . 1 . 1 28 28 THR CA C 13 61.752 0.3 . 1 . . . . . 152 THR CA . 27801 1 88 . 1 . 1 28 28 THR CB C 13 69.807 0.3 . 1 . . . . . 152 THR CB . 27801 1 89 . 1 . 1 28 28 THR N N 15 113.651 0.2 . 1 . . . . . 152 THR N . 27801 1 90 . 1 . 1 29 29 THR H H 1 8.129 0.003 . 1 . . . . . 153 THR H . 27801 1 91 . 1 . 1 29 29 THR CA C 13 60.366 0.3 . 1 . . . . . 153 THR CA . 27801 1 92 . 1 . 1 29 29 THR CB C 13 69.807 0.3 . 1 . . . . . 153 THR CB . 27801 1 93 . 1 . 1 29 29 THR N N 15 119.48 0.2 . 1 . . . . . 153 THR N . 27801 1 94 . 1 . 1 31 31 SER H H 1 8.332 0.003 . 1 . . . . . 155 SER H . 27801 1 95 . 1 . 1 31 31 SER CA C 13 58.478 0.3 . 1 . . . . . 155 SER CA . 27801 1 96 . 1 . 1 31 31 SER CB C 13 63.931 0.3 . 1 . . . . . 155 SER CB . 27801 1 97 . 1 . 1 31 31 SER N N 15 116.438 0.2 . 1 . . . . . 155 SER N . 27801 1 98 . 1 . 1 32 32 VAL H H 1 8.038 0.003 . 1 . . . . . 156 VAL H . 27801 1 99 . 1 . 1 32 32 VAL CA C 13 62.206 0.3 . 1 . . . . . 156 VAL CA . 27801 1 100 . 1 . 1 32 32 VAL CB C 13 33.195 0.3 . 1 . . . . . 156 VAL CB . 27801 1 101 . 1 . 1 32 32 VAL N N 15 121.941 0.2 . 1 . . . . . 156 VAL N . 27801 1 102 . 1 . 1 33 33 VAL H H 1 8.186 0.003 . 1 . . . . . 157 VAL H . 27801 1 103 . 1 . 1 33 33 VAL CA C 13 62.302 0.3 . 1 . . . . . 157 VAL CA . 27801 1 104 . 1 . 1 33 33 VAL CB C 13 32.901 0.3 . 1 . . . . . 157 VAL CB . 27801 1 105 . 1 . 1 33 33 VAL N N 15 125.219 0.2 . 1 . . . . . 157 VAL N . 27801 1 106 . 1 . 1 34 34 ILE H H 1 8.291 0.003 . 1 . . . . . 158 ILE H . 27801 1 107 . 1 . 1 34 34 ILE CA C 13 60.772 0.3 . 1 . . . . . 158 ILE CA . 27801 1 108 . 1 . 1 34 34 ILE CB C 13 38.719 0.3 . 1 . . . . . 158 ILE CB . 27801 1 109 . 1 . 1 34 34 ILE N N 15 126.384 0.2 . 1 . . . . . 158 ILE N . 27801 1 110 . 1 . 1 35 35 THR H H 1 8.25 0.003 . 1 . . . . . 159 THR H . 27801 1 111 . 1 . 1 35 35 THR CA C 13 61.8 0.3 . 1 . . . . . 159 THR CA . 27801 1 112 . 1 . 1 35 35 THR CB C 13 69.984 0.3 . 1 . . . . . 159 THR CB . 27801 1 113 . 1 . 1 35 35 THR N N 15 120.164 0.2 . 1 . . . . . 159 THR N . 27801 1 114 . 1 . 1 36 36 VAL H H 1 8.215 0.003 . 1 . . . . . 160 VAL H . 27801 1 115 . 1 . 1 36 36 VAL CA C 13 62.206 0.3 . 1 . . . . . 160 VAL CA . 27801 1 116 . 1 . 1 36 36 VAL CB C 13 33.019 0.3 . 1 . . . . . 160 VAL CB . 27801 1 117 . 1 . 1 36 36 VAL N N 15 123.435 0.2 . 1 . . . . . 160 VAL N . 27801 1 118 . 1 . 1 37 37 CYS H H 1 8.452 0.003 . 1 . . . . . 161 CYS H . 27801 1 119 . 1 . 1 37 37 CYS CA C 13 58.431 0.3 . 1 . . . . . 161 CYS CA . 27801 1 120 . 1 . 1 37 37 CYS CB C 13 28.259 0.3 . 1 . . . . . 161 CYS CB . 27801 1 121 . 1 . 1 37 37 CYS N N 15 123.942 0.2 . 1 . . . . . 161 CYS N . 27801 1 122 . 1 . 1 38 38 GLU H H 1 8.585 0.003 . 1 . . . . . 162 GLU H . 27801 1 123 . 1 . 1 38 38 GLU CA C 13 56.878 0.3 . 1 . . . . . 162 GLU CA . 27801 1 124 . 1 . 1 38 38 GLU CB C 13 30.316 0.3 . 1 . . . . . 162 GLU CB . 27801 1 125 . 1 . 1 38 38 GLU N N 15 124.295 0.2 . 1 . . . . . 162 GLU N . 27801 1 126 . 1 . 1 39 39 SER H H 1 8.217 0.003 . 1 . . . . . 163 SER H . 27801 1 127 . 1 . 1 39 39 SER CA C 13 58.287 0.3 . 1 . . . . . 163 SER CA . 27801 1 128 . 1 . 1 39 39 SER CB C 13 64.342 0.3 . 1 . . . . . 163 SER CB . 27801 1 129 . 1 . 1 39 39 SER N N 15 116.64 0.2 . 1 . . . . . 163 SER N . 27801 1 130 . 1 . 1 40 40 ASP H H 1 7.937 0.003 . 1 . . . . . 164 ASP H . 27801 1 131 . 1 . 1 40 40 ASP CA C 13 56.137 0.3 . 1 . . . . . 164 ASP CA . 27801 1 132 . 1 . 1 40 40 ASP CB C 13 42.187 0.3 . 1 . . . . . 164 ASP CB . 27801 1 133 . 1 . 1 40 40 ASP N N 15 127.805 0.2 . 1 . . . . . 164 ASP N . 27801 1 stop_ save_