data_50741 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 50741 _Entry.Title ; Backbone 1H, 15N and 13C chemical shift assignments for HEV ORF1 peptide [1622-1647] (isolate G3-HEV83-2-27) in 20% TFE-d2 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2021-01-30 _Entry.Accession_date 2021-01-30 _Entry.Last_release_date 2021-01-30 _Entry.Original_release_date 2021-01-30 _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 Francois-Xavier Cantrelle . . . 0000-0002-3413-5443 50741 2 Jerome Gouttenoire . . . 0000-0002-7715-1494 50741 3 Xavier Hanoulle . . . 0000-0002-3755-2680 50741 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 50741 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 76 50741 '15N chemical shifts' 26 50741 '1H chemical shifts' 51 50741 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 . . 2023-02-07 . original BMRB . 50741 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID GB AB740232 'Hepatitis E virus RNA, complete genome, isolate: G3-HEV83-2-27' 50741 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 50741 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 34387882 _Citation.DOI 10.1002/hep.32100 _Citation.Full_citation . _Citation.Title ; Hepatitis E virus RNA-dependent RNA polymerase is involved in RNA replication and infectious particle production ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Hepatology _Citation.Journal_name_full 'Hepatology (Baltimore, Md.)' _Citation.Journal_volume 75 _Citation.Journal_issue 1 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1527-3350 _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 170 _Citation.Page_last 181 _Citation.Year 2022 _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 Noemie Oechslin N. . . . 50741 1 2 Nathalie 'Da Silva' N. . . . 50741 1 3 Dagmara Szkolnicka D. . . . 50741 1 4 Francois-Xavier Cantrelle F. X. . . 50741 1 5 Xavier Hanoulle X. . . . 50741 1 6 Darius Moradpour D. . . . 50741 1 7 Jerome Gouttenoire J. . . . 50741 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 50741 _Assembly.ID 1 _Assembly.Name 'HEV ORF1 peptide [1622-1647]' _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 'ORF1 peptide' 1 $entity_1 . . yes native no no . . . 50741 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'Peptide from the HEV ORF1 RNA-dependent RNA Polymerase' 50741 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 50741 _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 ; KNWGPGPERAEQLRLAVCDF LRGLTN ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq ; 1622,K 1623,N 1624,W ...... 1645,L 1646,T 1647,N ; _Entity.Polymer_author_seq_details 'Sequence numbering according to the full-length HEV ORF1 polyprotein' _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 26 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment 'HEV ORF1 peptide [1622-1647]' _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 yes GB AB740232 . ORF1 . . . . . . . . . . . . . . 50741 1 stop_ loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'Multifunctional polyprotein' 50741 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 1622 LYS . 50741 1 2 1623 ASN . 50741 1 3 1624 TRP . 50741 1 4 1625 GLY . 50741 1 5 1626 PRO . 50741 1 6 1627 GLY . 50741 1 7 1628 PRO . 50741 1 8 1629 GLU . 50741 1 9 1630 ARG . 50741 1 10 1631 ALA . 50741 1 11 1632 GLU . 50741 1 12 1633 GLN . 50741 1 13 1634 LEU . 50741 1 14 1635 ARG . 50741 1 15 1636 LEU . 50741 1 16 1637 ALA . 50741 1 17 1638 VAL . 50741 1 18 1639 CYS . 50741 1 19 1640 ASP . 50741 1 20 1641 PHE . 50741 1 21 1642 LEU . 50741 1 22 1643 ARG . 50741 1 23 1644 GLY . 50741 1 24 1645 LEU . 50741 1 25 1646 THR . 50741 1 26 1647 ASN . 50741 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 . LYS 1 1 50741 1 . ASN 2 2 50741 1 . TRP 3 3 50741 1 . GLY 4 4 50741 1 . PRO 5 5 50741 1 . GLY 6 6 50741 1 . PRO 7 7 50741 1 . GLU 8 8 50741 1 . ARG 9 9 50741 1 . ALA 10 10 50741 1 . GLU 11 11 50741 1 . GLN 12 12 50741 1 . LEU 13 13 50741 1 . ARG 14 14 50741 1 . LEU 15 15 50741 1 . ALA 16 16 50741 1 . VAL 17 17 50741 1 . CYS 18 18 50741 1 . ASP 19 19 50741 1 . PHE 20 20 50741 1 . LEU 21 21 50741 1 . ARG 22 22 50741 1 . GLY 23 23 50741 1 . LEU 24 24 50741 1 . THR 25 25 50741 1 . ASN 26 26 50741 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 50741 _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 . 12461 organism . 'Hepatitis E virus' 'Hepatitis E virus' . . Viruses . Orthohepevirus 'Orthohepevirus A' G3-HEV83-2-27 . . . . . . . . . . ORF1 . 50741 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 50741 _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 . . pHisSUMO-pORF1 . . . 50741 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 50741 _Sample.ID 1 _Sample.Name pORF1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _Sample.Solvent_system trifluoroethanol/water _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 'HEV ORF1 peptide 1622-1647' '[U-100% 13C; U-100% 15N]' . . 1 $entity_1 . . 280 . . uM . . . . 50741 1 2 'sodium phosphate' 'natural abundance' . . . . . . 50 . . mM . . . . 50741 1 3 'sodium chloride' 'natural abundance' . . . . . . 150 . . mM . . . . 50741 1 4 THP 'natural abundance' . . . . . . 2 . . mM . . . . 50741 1 5 TFE '[U-99% 2H]' . . . . . . 20 . . % . . . . 50741 1 6 TSP 'natural abundance' . . . . . . 100 . . uM . . . . 50741 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 50741 _Sample_condition_list.ID 1 _Sample_condition_list.Name 'sample condition1' _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' 0.15 . M 50741 1 pH 6.6 . pH 50741 1 pressure 1 . atm 50741 1 temperature 298 . K 50741 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 50741 _Software.ID 1 _Software.Type . _Software.Name TOPSPIN _Software.Version 4.0.6 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 50741 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 50741 _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 processing . 50741 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 50741 _Software.ID 3 _Software.Type . _Software.Name qMDD _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 50741 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 50741 _Software.ID 4 _Software.Type . _Software.Name NMRFAM-SPARKY _Software.Version 3.190 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 50741 4 'data analysis' . 50741 4 'peak picking' . 50741 4 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 50741 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 'Bruker 900' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE NEO' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 900 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 50741 _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 . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50741 1 2 '3D HNCO' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50741 1 3 '3D HN(CA)CO' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50741 1 4 '3D HNCACB' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50741 1 5 '3D HN(CO)CACB' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50741 1 6 '3D HNHA' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50741 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 50741 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name TMSP _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 TSP 'methyl protons' . . . . ppm 0 internal indirect 0.251449530 . . . . . 50741 1 H 1 TSP 'methyl protons' . . . . ppm 0 internal direct 1 . . . . . 50741 1 N 15 TSP 'methyl protons' . . . . ppm 0 internal indirect 0.101329118 . . . . . 50741 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 50741 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name pORF1_TFE20 _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 HSQC' . . . 50741 1 2 '3D HNCO' . . . 50741 1 3 '3D HN(CA)CO' . . . 50741 1 4 '3D HNCACB' . . . 50741 1 5 '3D HN(CO)CACB' . . . 50741 1 6 '3D HNHA' . . . 50741 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 4 $software_4 . . 50741 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 ASN HD21 H 1 7.598 0.01 . 2 . . . . . 1623 ASN HD21 . 50741 1 2 . 1 . 1 2 2 ASN HD22 H 1 6.876 0.01 . 2 . . . . . 1623 ASN HD22 . 50741 1 3 . 1 . 1 2 2 ASN C C 13 173.143 0.03 . 1 . . . . . 1623 ASN C . 50741 1 4 . 1 . 1 2 2 ASN CA C 13 52.996 0.01 . 1 . . . . . 1623 ASN CA . 50741 1 5 . 1 . 1 2 2 ASN CB C 13 38.954 0.00 . 1 . . . . . 1623 ASN CB . 50741 1 6 . 1 . 1 2 2 ASN CG C 13 175.733 0.01 . 1 . . . . . 1623 ASN CG . 50741 1 7 . 1 . 1 2 2 ASN ND2 N 15 112.612 0.02 . 1 . . . . . 1623 ASN ND2 . 50741 1 8 . 1 . 1 3 3 TRP H H 1 8.253 0.00 . 1 . . . . . 1624 TRP H . 50741 1 9 . 1 . 1 3 3 TRP HA H 1 4.707 0.00 . 1 . . . . . 1624 TRP HA . 50741 1 10 . 1 . 1 3 3 TRP HE1 H 1 10.126 0.00 . 1 . . . . . 1624 TRP HE1 . 50741 1 11 . 1 . 1 3 3 TRP C C 13 174.787 0.02 . 1 . . . . . 1624 TRP C . 50741 1 12 . 1 . 1 3 3 TRP CA C 13 57.302 0.01 . 1 . . . . . 1624 TRP CA . 50741 1 13 . 1 . 1 3 3 TRP CB C 13 30.066 0.01 . 1 . . . . . 1624 TRP CB . 50741 1 14 . 1 . 1 3 3 TRP N N 15 122.094 0.02 . 1 . . . . . 1624 TRP N . 50741 1 15 . 1 . 1 3 3 TRP NE1 N 15 128.949 0.02 . 1 . . . . . 1624 TRP NE1 . 50741 1 16 . 1 . 1 4 4 GLY H H 1 8.055 0.00 . 1 . . . . . 1625 GLY H . 50741 1 17 . 1 . 1 4 4 GLY HA2 H 1 4.025 0.00 . 2 . . . . . 1625 GLY HA2 . 50741 1 18 . 1 . 1 4 4 GLY C C 13 179.109 0.00 . 1 . . . . . 1625 GLY C . 50741 1 19 . 1 . 1 4 4 GLY CA C 13 44.548 0.00 . 1 . . . . . 1625 GLY CA . 50741 1 20 . 1 . 1 4 4 GLY N N 15 109.903 0.03 . 1 . . . . . 1625 GLY N . 50741 1 21 . 1 . 1 5 5 PRO C C 13 175.912 0.04 . 1 . . . . . 1626 PRO C . 50741 1 22 . 1 . 1 5 5 PRO CA C 13 63.399 0.04 . 1 . . . . . 1626 PRO CA . 50741 1 23 . 1 . 1 5 5 PRO CB C 13 32.114 0.04 . 1 . . . . . 1626 PRO CB . 50741 1 24 . 1 . 1 6 6 GLY H H 1 8.305 0.00 . 1 . . . . . 1627 GLY H . 50741 1 25 . 1 . 1 6 6 GLY HA2 H 1 4.172 0.00 . 2 . . . . . 1627 GLY HA2 . 50741 1 26 . 1 . 1 6 6 GLY C C 13 180.282 0.00 . 1 . . . . . 1627 GLY C . 50741 1 27 . 1 . 1 6 6 GLY CA C 13 45.186 0.00 . 1 . . . . . 1627 GLY CA . 50741 1 28 . 1 . 1 6 6 GLY N N 15 108.825 0.01 . 1 . . . . . 1627 GLY N . 50741 1 29 . 1 . 1 7 7 PRO C C 13 176.752 0.00 . 1 . . . . . 1628 PRO C . 50741 1 30 . 1 . 1 7 7 PRO CA C 13 64.484 0.02 . 1 . . . . . 1628 PRO CA . 50741 1 31 . 1 . 1 7 7 PRO CB C 13 31.952 0.05 . 1 . . . . . 1628 PRO CB . 50741 1 32 . 1 . 1 8 8 GLU H H 1 8.826 0.01 . 1 . . . . . 1629 GLU H . 50741 1 33 . 1 . 1 8 8 GLU HA H 1 4.172 0.00 . 1 . . . . . 1629 GLU HA . 50741 1 34 . 1 . 1 8 8 GLU C C 13 176.826 0.03 . 1 . . . . . 1629 GLU C . 50741 1 35 . 1 . 1 8 8 GLU CA C 13 58.817 0.05 . 1 . . . . . 1629 GLU CA . 50741 1 36 . 1 . 1 8 8 GLU CB C 13 29.018 0.04 . 1 . . . . . 1629 GLU CB . 50741 1 37 . 1 . 1 8 8 GLU N N 15 119.738 0.01 . 1 . . . . . 1629 GLU N . 50741 1 38 . 1 . 1 9 9 ARG H H 1 8.162 0.00 . 1 . . . . . 1630 ARG H . 50741 1 39 . 1 . 1 9 9 ARG HA H 1 4.223 0.00 . 1 . . . . . 1630 ARG HA . 50741 1 40 . 1 . 1 9 9 ARG C C 13 176.310 0.02 . 1 . . . . . 1630 ARG C . 50741 1 41 . 1 . 1 9 9 ARG CA C 13 57.939 0.07 . 1 . . . . . 1630 ARG CA . 50741 1 42 . 1 . 1 9 9 ARG CB C 13 30.064 0.01 . 1 . . . . . 1630 ARG CB . 50741 1 43 . 1 . 1 9 9 ARG N N 15 120.316 0.01 . 1 . . . . . 1630 ARG N . 50741 1 44 . 1 . 1 10 10 ALA H H 1 8.164 0.00 . 1 . . . . . 1631 ALA H . 50741 1 45 . 1 . 1 10 10 ALA HA H 1 4.069 0.00 . 1 . . . . . 1631 ALA HA . 50741 1 46 . 1 . 1 10 10 ALA C C 13 178.189 0.05 . 1 . . . . . 1631 ALA C . 50741 1 47 . 1 . 1 10 10 ALA CA C 13 55.166 0.03 . 1 . . . . . 1631 ALA CA . 50741 1 48 . 1 . 1 10 10 ALA CB C 13 18.058 0.00 . 1 . . . . . 1631 ALA CB . 50741 1 49 . 1 . 1 10 10 ALA N N 15 121.552 0.02 . 1 . . . . . 1631 ALA N . 50741 1 50 . 1 . 1 11 11 GLU H H 1 8.092 0.01 . 1 . . . . . 1632 GLU H . 50741 1 51 . 1 . 1 11 11 GLU HA H 1 4.308 0.00 . 1 . . . . . 1632 GLU HA . 50741 1 52 . 1 . 1 11 11 GLU C C 13 176.940 0.00 . 1 . . . . . 1632 GLU C . 50741 1 53 . 1 . 1 11 11 GLU CA C 13 58.764 0.01 . 1 . . . . . 1632 GLU CA . 50741 1 54 . 1 . 1 11 11 GLU CB C 13 29.314 0.09 . 1 . . . . . 1632 GLU CB . 50741 1 55 . 1 . 1 11 11 GLU N N 15 118.208 0.02 . 1 . . . . . 1632 GLU N . 50741 1 56 . 1 . 1 12 12 GLN H H 1 7.952 0.00 . 1 . . . . . 1633 GLN H . 50741 1 57 . 1 . 1 12 12 GLN HA H 1 4.010 0.00 . 1 . . . . . 1633 GLN HA . 50741 1 58 . 1 . 1 12 12 GLN HE21 H 1 7.372 0.01 . 2 . . . . . 1633 GLN HE21 . 50741 1 59 . 1 . 1 12 12 GLN HE22 H 1 6.737 0.01 . 2 . . . . . 1633 GLN HE22 . 50741 1 60 . 1 . 1 12 12 GLN C C 13 177.398 0.03 . 1 . . . . . 1633 GLN C . 50741 1 61 . 1 . 1 12 12 GLN CA C 13 59.071 0.13 . 1 . . . . . 1633 GLN CA . 50741 1 62 . 1 . 1 12 12 GLN CB C 13 28.367 0.02 . 1 . . . . . 1633 GLN CB . 50741 1 63 . 1 . 1 12 12 GLN CG C 13 34.078 0.01 . 1 . . . . . 1633 GLN CG . 50741 1 64 . 1 . 1 12 12 GLN CD C 13 178.433 0.01 . 1 . . . . . 1633 GLN CD . 50741 1 65 . 1 . 1 12 12 GLN N N 15 118.112 0.01 . 1 . . . . . 1633 GLN N . 50741 1 66 . 1 . 1 12 12 GLN NE2 N 15 110.592 0.03 . 1 . . . . . 1633 GLN NE2 . 50741 1 67 . 1 . 1 13 13 LEU H H 1 8.045 0.00 . 1 . . . . . 1634 LEU H . 50741 1 68 . 1 . 1 13 13 LEU HA H 1 4.192 0.00 . 1 . . . . . 1634 LEU HA . 50741 1 69 . 1 . 1 13 13 LEU C C 13 176.583 0.01 . 1 . . . . . 1634 LEU C . 50741 1 70 . 1 . 1 13 13 LEU CA C 13 57.836 0.01 . 1 . . . . . 1634 LEU CA . 50741 1 71 . 1 . 1 13 13 LEU CB C 13 41.575 0.09 . 1 . . . . . 1634 LEU CB . 50741 1 72 . 1 . 1 13 13 LEU N N 15 120.501 0.02 . 1 . . . . . 1634 LEU N . 50741 1 73 . 1 . 1 14 14 ARG H H 1 8.004 0.00 . 1 . . . . . 1635 ARG H . 50741 1 74 . 1 . 1 14 14 ARG HA H 1 3.917 0.00 . 1 . . . . . 1635 ARG HA . 50741 1 75 . 1 . 1 14 14 ARG C C 13 177.531 0.03 . 1 . . . . . 1635 ARG C . 50741 1 76 . 1 . 1 14 14 ARG CA C 13 59.821 0.09 . 1 . . . . . 1635 ARG CA . 50741 1 77 . 1 . 1 14 14 ARG CB C 13 30.137 0.05 . 1 . . . . . 1635 ARG CB . 50741 1 78 . 1 . 1 14 14 ARG N N 15 118.774 0.02 . 1 . . . . . 1635 ARG N . 50741 1 79 . 1 . 1 15 15 LEU H H 1 8.096 0.00 . 1 . . . . . 1636 LEU H . 50741 1 80 . 1 . 1 15 15 LEU HA H 1 4.059 0.00 . 1 . . . . . 1636 LEU HA . 50741 1 81 . 1 . 1 15 15 LEU C C 13 177.833 0.01 . 1 . . . . . 1636 LEU C . 50741 1 82 . 1 . 1 15 15 LEU CA C 13 57.963 0.03 . 1 . . . . . 1636 LEU CA . 50741 1 83 . 1 . 1 15 15 LEU CB C 13 41.736 0.04 . 1 . . . . . 1636 LEU CB . 50741 1 84 . 1 . 1 15 15 LEU N N 15 118.535 0.05 . 1 . . . . . 1636 LEU N . 50741 1 85 . 1 . 1 16 16 ALA H H 1 7.984 0.00 . 1 . . . . . 1637 ALA H . 50741 1 86 . 1 . 1 16 16 ALA HA H 1 4.279 0.00 . 1 . . . . . 1637 ALA HA . 50741 1 87 . 1 . 1 16 16 ALA C C 13 179.453 0.02 . 1 . . . . . 1637 ALA C . 50741 1 88 . 1 . 1 16 16 ALA CA C 13 55.208 0.05 . 1 . . . . . 1637 ALA CA . 50741 1 89 . 1 . 1 16 16 ALA CB C 13 17.898 0.11 . 1 . . . . . 1637 ALA CB . 50741 1 90 . 1 . 1 16 16 ALA N N 15 122.540 0.01 . 1 . . . . . 1637 ALA N . 50741 1 91 . 1 . 1 17 17 VAL H H 1 8.552 0.00 . 1 . . . . . 1638 VAL H . 50741 1 92 . 1 . 1 17 17 VAL HA H 1 3.734 0.00 . 1 . . . . . 1638 VAL HA . 50741 1 93 . 1 . 1 17 17 VAL C C 13 176.716 0.01 . 1 . . . . . 1638 VAL C . 50741 1 94 . 1 . 1 17 17 VAL CA C 13 66.717 0.08 . 1 . . . . . 1638 VAL CA . 50741 1 95 . 1 . 1 17 17 VAL CB C 13 31.705 0.01 . 1 . . . . . 1638 VAL CB . 50741 1 96 . 1 . 1 17 17 VAL N N 15 119.879 0.03 . 1 . . . . . 1638 VAL N . 50741 1 97 . 1 . 1 18 18 CYS H H 1 8.332 0.00 . 1 . . . . . 1639 CYS H . 50741 1 98 . 1 . 1 18 18 CYS HA H 1 4.126 0.00 . 1 . . . . . 1639 CYS HA . 50741 1 99 . 1 . 1 18 18 CYS C C 13 175.712 0.02 . 1 . . . . . 1639 CYS C . 50741 1 100 . 1 . 1 18 18 CYS CA C 13 64.019 0.02 . 1 . . . . . 1639 CYS CA . 50741 1 101 . 1 . 1 18 18 CYS CB C 13 26.534 0.04 . 1 . . . . . 1639 CYS CB . 50741 1 102 . 1 . 1 18 18 CYS N N 15 117.950 0.05 . 1 . . . . . 1639 CYS N . 50741 1 103 . 1 . 1 19 19 ASP H H 1 8.216 0.00 . 1 . . . . . 1640 ASP H . 50741 1 104 . 1 . 1 19 19 ASP HA H 1 4.454 0.00 . 1 . . . . . 1640 ASP HA . 50741 1 105 . 1 . 1 19 19 ASP C C 13 177.147 0.02 . 1 . . . . . 1640 ASP C . 50741 1 106 . 1 . 1 19 19 ASP CA C 13 57.541 0.02 . 1 . . . . . 1640 ASP CA . 50741 1 107 . 1 . 1 19 19 ASP CB C 13 40.947 0.02 . 1 . . . . . 1640 ASP CB . 50741 1 108 . 1 . 1 19 19 ASP N N 15 119.757 0.02 . 1 . . . . . 1640 ASP N . 50741 1 109 . 1 . 1 20 20 PHE H H 1 8.194 0.00 . 1 . . . . . 1641 PHE H . 50741 1 110 . 1 . 1 20 20 PHE HA H 1 4.320 0.00 . 1 . . . . . 1641 PHE HA . 50741 1 111 . 1 . 1 20 20 PHE C C 13 176.946 0.02 . 1 . . . . . 1641 PHE C . 50741 1 112 . 1 . 1 20 20 PHE CA C 13 60.821 0.04 . 1 . . . . . 1641 PHE CA . 50741 1 113 . 1 . 1 20 20 PHE CB C 13 39.021 0.05 . 1 . . . . . 1641 PHE CB . 50741 1 114 . 1 . 1 20 20 PHE N N 15 121.858 0.01 . 1 . . . . . 1641 PHE N . 50741 1 115 . 1 . 1 21 21 LEU H H 1 8.610 0.01 . 1 . . . . . 1642 LEU H . 50741 1 116 . 1 . 1 21 21 LEU HA H 1 3.912 0.00 . 1 . . . . . 1642 LEU HA . 50741 1 117 . 1 . 1 21 21 LEU C C 13 178.652 0.02 . 1 . . . . . 1642 LEU C . 50741 1 118 . 1 . 1 21 21 LEU CA C 13 57.337 0.06 . 1 . . . . . 1642 LEU CA . 50741 1 119 . 1 . 1 21 21 LEU CB C 13 41.810 0.00 . 1 . . . . . 1642 LEU CB . 50741 1 120 . 1 . 1 21 21 LEU N N 15 119.038 0.01 . 1 . . . . . 1642 LEU N . 50741 1 121 . 1 . 1 22 22 ARG H H 1 8.148 0.00 . 1 . . . . . 1643 ARG H . 50741 1 122 . 1 . 1 22 22 ARG HA H 1 4.042 0.00 . 1 . . . . . 1643 ARG HA . 50741 1 123 . 1 . 1 22 22 ARG C C 13 177.017 0.00 . 1 . . . . . 1643 ARG C . 50741 1 124 . 1 . 1 22 22 ARG CA C 13 58.811 0.04 . 1 . . . . . 1643 ARG CA . 50741 1 125 . 1 . 1 22 22 ARG CB C 13 30.045 0.02 . 1 . . . . . 1643 ARG CB . 50741 1 126 . 1 . 1 22 22 ARG N N 15 119.085 0.01 . 1 . . . . . 1643 ARG N . 50741 1 127 . 1 . 1 23 23 GLY H H 1 7.807 0.01 . 1 . . . . . 1644 GLY H . 50741 1 128 . 1 . 1 23 23 GLY HA2 H 1 3.989 0.00 . 2 . . . . . 1644 GLY HA2 . 50741 1 129 . 1 . 1 23 23 GLY C C 13 173.665 0.02 . 1 . . . . . 1644 GLY C . 50741 1 130 . 1 . 1 23 23 GLY CA C 13 45.866 0.03 . 1 . . . . . 1644 GLY CA . 50741 1 131 . 1 . 1 23 23 GLY N N 15 105.802 0.02 . 1 . . . . . 1644 GLY N . 50741 1 132 . 1 . 1 24 24 LEU H H 1 7.541 0.00 . 1 . . . . . 1645 LEU H . 50741 1 133 . 1 . 1 24 24 LEU HA H 1 4.296 0.00 . 1 . . . . . 1645 LEU HA . 50741 1 134 . 1 . 1 24 24 LEU C C 13 176.482 0.03 . 1 . . . . . 1645 LEU C . 50741 1 135 . 1 . 1 24 24 LEU CA C 13 55.832 0.03 . 1 . . . . . 1645 LEU CA . 50741 1 136 . 1 . 1 24 24 LEU CB C 13 42.437 0.01 . 1 . . . . . 1645 LEU CB . 50741 1 137 . 1 . 1 24 24 LEU N N 15 119.863 0.01 . 1 . . . . . 1645 LEU N . 50741 1 138 . 1 . 1 25 25 THR H H 1 7.647 0.00 . 1 . . . . . 1646 THR H . 50741 1 139 . 1 . 1 25 25 THR HA H 1 4.409 0.00 . 1 . . . . . 1646 THR HA . 50741 1 140 . 1 . 1 25 25 THR C C 13 172.264 0.03 . 1 . . . . . 1646 THR C . 50741 1 141 . 1 . 1 25 25 THR CA C 13 61.577 0.03 . 1 . . . . . 1646 THR CA . 50741 1 142 . 1 . 1 25 25 THR CB C 13 70.285 0.07 . 1 . . . . . 1646 THR CB . 50741 1 143 . 1 . 1 25 25 THR N N 15 110.198 0.02 . 1 . . . . . 1646 THR N . 50741 1 144 . 1 . 1 26 26 ASN H H 1 7.808 0.00 . 1 . . . . . 1647 ASN H . 50741 1 145 . 1 . 1 26 26 ASN HA H 1 4.560 0.00 . 1 . . . . . 1647 ASN HA . 50741 1 146 . 1 . 1 26 26 ASN HD21 H 1 7.525 0.01 . 2 . . . . . 1647 ASN HD21 . 50741 1 147 . 1 . 1 26 26 ASN HD22 H 1 6.716 0.01 . 2 . . . . . 1647 ASN HD22 . 50741 1 148 . 1 . 1 26 26 ASN C C 13 178.081 0.00 . 1 . . . . . 1647 ASN C . 50741 1 149 . 1 . 1 26 26 ASN CA C 13 55.083 0.01 . 1 . . . . . 1647 ASN CA . 50741 1 150 . 1 . 1 26 26 ASN CB C 13 40.624 0.01 . 1 . . . . . 1647 ASN CB . 50741 1 151 . 1 . 1 26 26 ASN CG C 13 177.139 0.01 . 1 . . . . . 1647 ASN CG . 50741 1 152 . 1 . 1 26 26 ASN N N 15 125.897 0.01 . 1 . . . . . 1647 ASN N . 50741 1 153 . 1 . 1 26 26 ASN ND2 N 15 112.247 0.01 . 1 . . . . . 1647 ASN ND2 . 50741 1 stop_ save_