data_36414 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 36414 _Entry.Title ; NMR structure of the lasso peptide rubrivimycin ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2021-03-19 _Entry.Accession_date 2021-12-20 _Entry.Last_release_date 2021-12-20 _Entry.Original_release_date 2021-12-20 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.2.0.16 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype 'SOLUTION NMR' _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 H. Xiu H. . . . 36414 2 X. Niu X. . . . 36414 3 S. Zhu S. . . . 36414 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'CYANA 2.1' . 36414 'Lasso peptide' . 36414 TOXIN . 36414 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 36414 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 32 36414 '1H chemical shifts' 101 36414 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 . . 2025-10-26 . original BMRB . 36414 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 7EES 'BMRB Entry Tracking System' 36414 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 36414 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID . _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Insight into the biosynthesis of rubrivimycin provides new clue for the evolution of lasso peptides ; _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev . _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD 0353 _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first . _Citation.Page_last . _Citation.Year . _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 X. Xiu X. . . . 36414 1 2 X. Niu X. . . . 36414 1 3 S. Zhu S. . . . 36414 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 36414 _Assembly.ID 1 _Assembly.Name 'lasso peptide rubrivimycin' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds yes _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state 'not present' _Assembly.Molecular_mass 2294.458 _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 entity_1 1 $entity_1 A A yes . . . . . . 36414 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_asym_ID_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_asym_ID_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 covalent sing . 1 entity_1 1 GLY 1 1 N . 1 entity_1 1 GLU 9 9 CD . . A 1 GLY N . . A 9 GLU CD 36414 1 stop_ loop_ _Entity_deleted_atom.ID _Entity_deleted_atom.Entity_atom_list_ID _Entity_deleted_atom.Entity_assembly_ID _Entity_deleted_atom.Entity_ID _Entity_deleted_atom.Comp_ID _Entity_deleted_atom.Comp_index_ID _Entity_deleted_atom.Seq_ID _Entity_deleted_atom.Atom_ID _Entity_deleted_atom.Auth_entity_assembly_ID _Entity_deleted_atom.Auth_seq_ID _Entity_deleted_atom.Auth_comp_ID _Entity_deleted_atom.Auth_atom_ID _Entity_deleted_atom.Entry_ID _Entity_deleted_atom.Assembly_ID 1 . 1 . GLY 1 1 H2 A 1 GLY H2 36414 1 stop_ loop_ _Chem_comp_assembly.Assembly_chem_comp_ID _Chem_comp_assembly.Entity_assembly_ID _Chem_comp_assembly.Entity_ID _Chem_comp_assembly.Comp_index_ID _Chem_comp_assembly.Comp_ID _Chem_comp_assembly.Seq_ID _Chem_comp_assembly.Auth_entity_assembly_ID _Chem_comp_assembly.Auth_asym_ID _Chem_comp_assembly.Auth_seq_ID _Chem_comp_assembly.Auth_comp_ID _Chem_comp_assembly.Auth_variant_ID _Chem_comp_assembly.Sequence_linking _Chem_comp_assembly.Cis_residue _Chem_comp_assembly.NEF_index _Chem_comp_assembly.Entry_ID _Chem_comp_assembly.Assembly_ID . 1 1 1 GLY 1 . A 1 GLY . start no . 36414 1 . 1 1 10 GLU 10 . A 10 GLU . middle . . 36414 1 . 1 1 11 HIS 11 . A 11 HIS . middle . . 36414 1 . 1 1 12 PRO 12 . A 12 PRO . middle no . 36414 1 . 1 1 13 VAL 13 . A 13 VAL . middle . . 36414 1 . 1 1 14 LEU 14 . A 14 LEU . middle . . 36414 1 . 1 1 15 SER 15 . A 15 SER . middle . . 36414 1 . 1 1 16 ARG 16 . A 16 ARG . middle . . 36414 1 . 1 1 17 ARG 17 . A 17 ARG . middle . . 36414 1 . 1 1 18 LEU 18 . A 18 LEU . middle . . 36414 1 . 1 1 19 GLU 19 . A 19 GLU . middle . . 36414 1 . 1 1 2 THR 2 . A 2 THR . middle . . 36414 1 . 1 1 20 ASN 20 . A 20 ASN . end . . 36414 1 . 1 1 3 ILE 3 . A 3 ILE . middle . . 36414 1 . 1 1 4 ASP 4 . A 4 ASP . middle . . 36414 1 . 1 1 5 PRO 5 . A 5 PRO . middle no . 36414 1 . 1 1 6 GLN 6 . A 6 GLN . middle . . 36414 1 . 1 1 7 ASN 7 . A 7 ASN . middle . . 36414 1 . 1 1 8 SER 8 . A 8 SER . middle . . 36414 1 . 1 1 9 GLU 9 . A 9 GLU . middle . . 36414 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 36414 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name GLY-THR-ILE-ASP-PRO-GLN-ASN-SER-GLU-GLU-HIS-PRO-VAL-LEU-SER-ARG-ARG-LEU-GLU-ASN _Entity.Type polymer _Entity.Polymer_common_type protein _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; GTIDPQNSEEHPVLSRRLEN ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer no _Entity.Nstd_chirality . _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 20 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 2294.458 _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 1 GLY . 36414 1 2 2 THR . 36414 1 3 3 ILE . 36414 1 4 4 ASP . 36414 1 5 5 PRO . 36414 1 6 6 GLN . 36414 1 7 7 ASN . 36414 1 8 8 SER . 36414 1 9 9 GLU . 36414 1 10 10 GLU . 36414 1 11 11 HIS . 36414 1 12 12 PRO . 36414 1 13 13 VAL . 36414 1 14 14 LEU . 36414 1 15 15 SER . 36414 1 16 16 ARG . 36414 1 17 17 ARG . 36414 1 18 18 LEU . 36414 1 19 19 GLU . 36414 1 20 20 ASN . 36414 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 36414 1 . THR 2 2 36414 1 . ILE 3 3 36414 1 . ASP 4 4 36414 1 . PRO 5 5 36414 1 . GLN 6 6 36414 1 . ASN 7 7 36414 1 . SER 8 8 36414 1 . GLU 9 9 36414 1 . GLU 10 10 36414 1 . HIS 11 11 36414 1 . PRO 12 12 36414 1 . VAL 13 13 36414 1 . LEU 14 14 36414 1 . SER 15 15 36414 1 . ARG 16 16 36414 1 . ARG 17 17 36414 1 . LEU 18 18 36414 1 . GLU 19 19 36414 1 . ASN 20 20 36414 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 36414 _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 . 2499835 organism . 'Rubrivivax albus' . . . Bacteria Pseudomonadati Rubrivivax albus . . . . . . . . . . . . . 36414 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 36414 _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' 'E. coli' . 562 Escherichia coli . . . . . . . . . . 36414 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_unlabeled_sample _Sample.Sf_category sample _Sample.Sf_framecode unlabeled_sample _Sample.Entry_ID 36414 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '1.0 mM peptide, 90% H2O/10% D2O' _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 peptide 'natural abundance' 1 $assembly 1 $entity_1 . peptide 1.0 . . mM . . . . 36414 1 2 H2O 'natural abundance' . . . . . solvent 90 . . % . . . . 36414 1 3 D2O [U-2H] . . . . . solvent 10 . . % . . . . 36414 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 36414 _Sample_condition_list.ID 1 _Sample_condition_list.Name . _Sample_condition_list.Details condition_1 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 . 'Not defined' 36414 1 pH 4.7 . pH 36414 1 pressure 1 . Pa 36414 1 temperature 298 . K 36414 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 36414 _Software.ID 1 _Software.Type . _Software.Name CYANA _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 36414 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'structure calculation' . 36414 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 36414 _Software.ID 2 _Software.Type . _Software.Name 'CcpNmr Analysis' _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN . . 36414 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 36414 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 36414 _Software.ID 3 _Software.Type . _Software.Name 'CcpNmr Analysis' _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN . . 36414 3 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'peak picking' . 36414 3 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 36414 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III HD' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 950 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 36414 _NMR_spectrometer.ID 2 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III HD' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_list_1 _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list_1 _NMR_spectrometer_list.Entry_ID 36414 _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 NMR_spectrometer_1 Bruker 'AVANCE III HD' . 950 . . . 36414 1 2 NMR_spectrometer_2 Bruker 'AVANCE III HD' . 600 . . . 36414 1 stop_ 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 36414 _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 NOESY' . . . . . . . . . . . . . 1 $unlabeled_sample isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 36414 1 2 '2D TOCSY' . . . . . . . . . . . . . 1 $unlabeled_sample isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 36414 1 3 '2D 1H-13C HSQC' . . . . . . . . . . . . . 1 $unlabeled_sample isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 36414 1 4 '2D COSY' . . . . . . . . . . . . . 1 $unlabeled_sample isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 36414 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 36414 _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 water protons . . . . ppm 4.7 internal indirect 0.25144953 . . . . . 36414 1 H 1 water protons . . . . ppm 4.7 internal direct 1.0 . . . . . 36414 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 36414 _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 NOESY' 1 $unlabeled_sample isotropic 36414 1 2 '2D TOCSY' 1 $unlabeled_sample isotropic 36414 1 3 '2D 1H-13C HSQC' 1 $unlabeled_sample isotropic 36414 1 4 '2D COSY' 1 $unlabeled_sample isotropic 36414 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 1 1 GLY H H 1 8.127 0.00 . 1 . . . . A 1 GLY H1 . 36414 1 2 . 1 . 1 1 1 GLY HA2 H 1 3.980 0.01 . 2 . . . . A 1 GLY HA2 . 36414 1 3 . 1 . 1 1 1 GLY HA3 H 1 3.924 0.00 . 2 . . . . A 1 GLY HA3 . 36414 1 4 . 1 . 1 1 1 GLY CA C 13 42.422 0.00 . 1 . . . . A 1 GLY CA . 36414 1 5 . 1 . 1 2 2 THR H H 1 8.316 0.00 . 1 . . . . A 2 THR H . 36414 1 6 . 1 . 1 2 2 THR HA H 1 4.932 0.00 . 1 . . . . A 2 THR HA . 36414 1 7 . 1 . 1 2 2 THR HB H 1 4.328 0.00 . 1 . . . . A 2 THR HB . 36414 1 8 . 1 . 1 2 2 THR CA C 13 55.461 0.00 . 1 . . . . A 2 THR CA . 36414 1 9 . 1 . 1 3 3 ILE H H 1 8.506 0.00 . 1 . . . . A 3 ILE H . 36414 1 10 . 1 . 1 3 3 ILE HA H 1 4.199 0.00 . 1 . . . . A 3 ILE HA . 36414 1 11 . 1 . 1 3 3 ILE HB H 1 1.555 0.00 . 1 . . . . A 3 ILE HB . 36414 1 12 . 1 . 1 3 3 ILE HG12 H 1 1.472 0.00 . 2 . . . . A 3 ILE HG12 . 36414 1 13 . 1 . 1 3 3 ILE HG13 H 1 1.316 0.00 . 2 . . . . A 3 ILE HG13 . 36414 1 14 . 1 . 1 3 3 ILE HG21 H 1 0.847 0.00 . 1 . . . . A 3 ILE HG21 . 36414 1 15 . 1 . 1 3 3 ILE HG22 H 1 0.847 0.00 . 1 . . . . A 3 ILE HG22 . 36414 1 16 . 1 . 1 3 3 ILE HG23 H 1 0.847 0.00 . 1 . . . . A 3 ILE HG23 . 36414 1 17 . 1 . 1 3 3 ILE HD11 H 1 0.804 0.00 . 1 . . . . A 3 ILE HD11 . 36414 1 18 . 1 . 1 3 3 ILE HD12 H 1 0.804 0.00 . 1 . . . . A 3 ILE HD12 . 36414 1 19 . 1 . 1 3 3 ILE HD13 H 1 0.804 0.00 . 1 . . . . A 3 ILE HD13 . 36414 1 20 . 1 . 1 3 3 ILE CA C 13 52.772 0.00 . 1 . . . . A 3 ILE CA . 36414 1 21 . 1 . 1 3 3 ILE CB C 13 39.980 0.00 . 1 . . . . A 3 ILE CB . 36414 1 22 . 1 . 1 4 4 ASP H H 1 8.077 0.00 . 1 . . . . A 4 ASP H . 36414 1 23 . 1 . 1 4 4 ASP HA H 1 4.180 0.02 . 1 . . . . A 4 ASP HA . 36414 1 24 . 1 . 1 4 4 ASP HB2 H 1 2.292 0.00 . 2 . . . . A 4 ASP HB2 . 36414 1 25 . 1 . 1 4 4 ASP CA C 13 53.152 0.00 . 1 . . . . A 4 ASP CA . 36414 1 26 . 1 . 1 4 4 ASP CB C 13 29.535 0.00 . 1 . . . . A 4 ASP CB . 36414 1 27 . 1 . 1 5 5 PRO HA H 1 5.225 0.00 . 1 . . . . A 5 PRO HA . 36414 1 28 . 1 . 1 5 5 PRO HB2 H 1 3.062 0.00 . 2 . . . . A 5 PRO HB2 . 36414 1 29 . 1 . 1 5 5 PRO HB3 H 1 2.672 0.00 . 2 . . . . A 5 PRO HB3 . 36414 1 30 . 1 . 1 6 6 GLN H H 1 8.737 0.00 . 1 . . . . A 6 GLN H . 36414 1 31 . 1 . 1 6 6 GLN HA H 1 4.323 0.00 . 1 . . . . A 6 GLN HA . 36414 1 32 . 1 . 1 6 6 GLN HB2 H 1 2.037 0.00 . 2 . . . . A 6 GLN HB2 . 36414 1 33 . 1 . 1 6 6 GLN HB3 H 1 1.868 0.00 . 2 . . . . A 6 GLN HB3 . 36414 1 34 . 1 . 1 6 6 GLN HG2 H 1 2.371 0.00 . 2 . . . . A 6 GLN HG2 . 36414 1 35 . 1 . 1 6 6 GLN CA C 13 52.869 0.00 . 1 . . . . A 6 GLN CA . 36414 1 36 . 1 . 1 6 6 GLN CB C 13 26.268 0.02 . 1 . . . . A 6 GLN CB . 36414 1 37 . 1 . 1 6 6 GLN CG C 13 29.841 0.00 . 1 . . . . A 6 GLN CG . 36414 1 38 . 1 . 1 7 7 ASN H H 1 8.404 0.00 . 1 . . . . A 7 ASN H . 36414 1 39 . 1 . 1 7 7 ASN HA H 1 5.220 0.00 . 1 . . . . A 7 ASN HA . 36414 1 40 . 1 . 1 7 7 ASN HB2 H 1 3.059 0.00 . 2 . . . . A 7 ASN HB2 . 36414 1 41 . 1 . 1 7 7 ASN HB3 H 1 2.672 0.00 . 2 . . . . A 7 ASN HB3 . 36414 1 42 . 1 . 1 7 7 ASN CA C 13 49.203 0.00 . 1 . . . . A 7 ASN CA . 36414 1 43 . 1 . 1 7 7 ASN CB C 13 34.799 0.00 . 1 . . . . A 7 ASN CB . 36414 1 44 . 1 . 1 8 8 SER H H 1 8.478 0.00 . 1 . . . . A 8 SER H . 36414 1 45 . 1 . 1 8 8 SER HA H 1 4.433 0.00 . 1 . . . . A 8 SER HA . 36414 1 46 . 1 . 1 8 8 SER HB2 H 1 4.110 0.01 . 2 . . . . A 8 SER HB2 . 36414 1 47 . 1 . 1 8 8 SER HB3 H 1 3.914 0.00 . 2 . . . . A 8 SER HB3 . 36414 1 48 . 1 . 1 8 8 SER CB C 13 59.923 0.00 . 1 . . . . A 8 SER CB . 36414 1 49 . 1 . 1 9 9 GLU H H 1 8.076 0.00 . 1 . . . . A 9 GLU H . 36414 1 50 . 1 . 1 9 9 GLU HA H 1 3.756 0.00 . 1 . . . . A 9 GLU HA . 36414 1 51 . 1 . 1 9 9 GLU HB2 H 1 2.094 0.00 . 2 . . . . A 9 GLU HB2 . 36414 1 52 . 1 . 1 9 9 GLU HB3 H 1 2.035 0.00 . 2 . . . . A 9 GLU HB3 . 36414 1 53 . 1 . 1 10 10 GLU H H 1 8.969 0.00 . 1 . . . . A 10 GLU H . 36414 1 54 . 1 . 1 10 10 GLU HA H 1 4.093 0.00 . 1 . . . . A 10 GLU HA . 36414 1 55 . 1 . 1 10 10 GLU HB2 H 1 2.239 0.00 . 2 . . . . A 10 GLU HB2 . 36414 1 56 . 1 . 1 10 10 GLU HB3 H 1 1.813 0.01 . 2 . . . . A 10 GLU HB3 . 36414 1 57 . 1 . 1 10 10 GLU HG2 H 1 1.603 0.00 . 2 . . . . A 10 GLU HG2 . 36414 1 58 . 1 . 1 10 10 GLU CA C 13 55.116 0.00 . 1 . . . . A 10 GLU CA . 36414 1 59 . 1 . 1 10 10 GLU CB C 13 32.007 0.01 . 1 . . . . A 10 GLU CB . 36414 1 60 . 1 . 1 11 11 HIS H H 1 8.548 0.00 . 1 . . . . A 11 HIS H . 36414 1 61 . 1 . 1 11 11 HIS HA H 1 4.911 0.00 . 1 . . . . A 11 HIS HA . 36414 1 62 . 1 . 1 11 11 HIS HB2 H 1 3.430 0.00 . 2 . . . . A 11 HIS HB2 . 36414 1 63 . 1 . 1 11 11 HIS HB3 H 1 2.990 0.01 . 2 . . . . A 11 HIS HB3 . 36414 1 64 . 1 . 1 11 11 HIS HD1 H 1 7.505 0.00 . 1 . . . . A 11 HIS HD1 . 36414 1 65 . 1 . 1 11 11 HIS HE1 H 1 8.652 0.00 . 1 . . . . A 11 HIS HE1 . 36414 1 66 . 1 . 1 11 11 HIS CA C 13 51.906 0.00 . 1 . . . . A 11 HIS CA . 36414 1 67 . 1 . 1 11 11 HIS CB C 13 26.608 0.00 . 1 . . . . A 11 HIS CB . 36414 1 68 . 1 . 1 12 12 PRO HA H 1 4.464 0.00 . 1 . . . . A 12 PRO HA . 36414 1 69 . 1 . 1 12 12 PRO HB2 H 1 1.471 0.00 . 2 . . . . A 12 PRO HB2 . 36414 1 70 . 1 . 1 13 13 VAL H H 1 8.416 0.00 . 1 . . . . A 13 VAL H . 36414 1 71 . 1 . 1 13 13 VAL HA H 1 3.294 0.00 . 1 . . . . A 13 VAL HA . 36414 1 72 . 1 . 1 13 13 VAL HB H 1 2.343 0.01 . 1 . . . . A 13 VAL HB . 36414 1 73 . 1 . 1 13 13 VAL HG11 H 1 0.812 0.00 . 2 . . . . A 13 VAL HG11 . 36414 1 74 . 1 . 1 13 13 VAL HG12 H 1 0.812 0.00 . 2 . . . . A 13 VAL HG12 . 36414 1 75 . 1 . 1 13 13 VAL HG13 H 1 0.812 0.00 . 2 . . . . A 13 VAL HG13 . 36414 1 76 . 1 . 1 13 13 VAL CA C 13 65.290 0.00 . 1 . . . . A 13 VAL CA . 36414 1 77 . 1 . 1 13 13 VAL CB C 13 28.189 0.00 . 1 . . . . A 13 VAL CB . 36414 1 78 . 1 . 1 14 14 LEU H H 1 8.875 0.00 . 1 . . . . A 14 LEU H . 36414 1 79 . 1 . 1 14 14 LEU HA H 1 3.893 0.00 . 1 . . . . A 14 LEU HA . 36414 1 80 . 1 . 1 14 14 LEU HB2 H 1 1.686 0.01 . 2 . . . . A 14 LEU HB2 . 36414 1 81 . 1 . 1 14 14 LEU HG H 1 0.844 0.00 . 1 . . . . A 14 LEU HG . 36414 1 82 . 1 . 1 14 14 LEU HD11 H 1 0.959 0.00 . 2 . . . . A 14 LEU HD11 . 36414 1 83 . 1 . 1 14 14 LEU HD12 H 1 0.959 0.00 . 2 . . . . A 14 LEU HD12 . 36414 1 84 . 1 . 1 14 14 LEU HD13 H 1 0.959 0.00 . 2 . . . . A 14 LEU HD13 . 36414 1 85 . 1 . 1 14 14 LEU CA C 13 61.450 0.00 . 1 . . . . A 14 LEU CA . 36414 1 86 . 1 . 1 14 14 LEU CB C 13 34.750 0.00 . 1 . . . . A 14 LEU CB . 36414 1 87 . 1 . 1 15 15 SER H H 1 8.150 0.00 . 1 . . . . A 15 SER H . 36414 1 88 . 1 . 1 15 15 SER HA H 1 4.589 0.00 . 1 . . . . A 15 SER HA . 36414 1 89 . 1 . 1 15 15 SER HB2 H 1 3.841 0.00 . 2 . . . . A 15 SER HB2 . 36414 1 90 . 1 . 1 15 15 SER CA C 13 58.691 0.00 . 1 . . . . A 15 SER CA . 36414 1 91 . 1 . 1 15 15 SER CB C 13 68.536 0.00 . 1 . . . . A 15 SER CB . 36414 1 92 . 1 . 1 16 16 ARG H H 1 8.166 0.00 . 1 . . . . A 16 ARG H . 36414 1 93 . 1 . 1 16 16 ARG HA H 1 4.857 0.01 . 1 . . . . A 16 ARG HA . 36414 1 94 . 1 . 1 16 16 ARG HB2 H 1 1.313 0.00 . 2 . . . . A 16 ARG HB2 . 36414 1 95 . 1 . 1 16 16 ARG HB3 H 1 1.099 0.00 . 2 . . . . A 16 ARG HB3 . 36414 1 96 . 1 . 1 16 16 ARG HG2 H 1 1.033 0.00 . 2 . . . . A 16 ARG HG2 . 36414 1 97 . 1 . 1 16 16 ARG HD2 H 1 2.635 0.00 . 2 . . . . A 16 ARG HD2 . 36414 1 98 . 1 . 1 16 16 ARG HD3 H 1 2.373 0.00 . 2 . . . . A 16 ARG HD3 . 36414 1 99 . 1 . 1 16 16 ARG HE H 1 6.703 0.00 . 1 . . . . A 16 ARG HE . 36414 1 100 . 1 . 1 16 16 ARG CA C 13 52.216 0.00 . 1 . . . . A 16 ARG CA . 36414 1 101 . 1 . 1 16 16 ARG CB C 13 25.160 0.02 . 1 . . . . A 16 ARG CB . 36414 1 102 . 1 . 1 17 17 ARG H H 1 9.464 0.00 . 1 . . . . A 17 ARG H . 36414 1 103 . 1 . 1 17 17 ARG HA H 1 4.922 0.00 . 1 . . . . A 17 ARG HA . 36414 1 104 . 1 . 1 17 17 ARG HB2 H 1 1.929 0.00 . 2 . . . . A 17 ARG HB2 . 36414 1 105 . 1 . 1 17 17 ARG HB3 H 1 1.752 0.01 . 2 . . . . A 17 ARG HB3 . 36414 1 106 . 1 . 1 17 17 ARG HG2 H 1 1.549 0.00 . 2 . . . . A 17 ARG HG2 . 36414 1 107 . 1 . 1 17 17 ARG HD2 H 1 3.040 0.01 . 2 . . . . A 17 ARG HD2 . 36414 1 108 . 1 . 1 17 17 ARG HE H 1 6.893 0.00 . 1 . . . . A 17 ARG HE . 36414 1 109 . 1 . 1 17 17 ARG CA C 13 50.327 0.00 . 1 . . . . A 17 ARG CA . 36414 1 110 . 1 . 1 17 17 ARG CB C 13 30.642 0.00 . 1 . . . . A 17 ARG CB . 36414 1 111 . 1 . 1 18 18 LEU H H 1 8.296 0.00 . 1 . . . . A 18 LEU H . 36414 1 112 . 1 . 1 18 18 LEU HA H 1 3.991 0.00 . 1 . . . . A 18 LEU HA . 36414 1 113 . 1 . 1 18 18 LEU HB2 H 1 1.958 0.00 . 2 . . . . A 18 LEU HB2 . 36414 1 114 . 1 . 1 18 18 LEU HG H 1 1.786 0.00 . 1 . . . . A 18 LEU HG . 36414 1 115 . 1 . 1 18 18 LEU HD11 H 1 0.887 0.00 . 2 . . . . A 18 LEU HD11 . 36414 1 116 . 1 . 1 18 18 LEU HD12 H 1 0.887 0.00 . 2 . . . . A 18 LEU HD12 . 36414 1 117 . 1 . 1 18 18 LEU HD13 H 1 0.887 0.00 . 2 . . . . A 18 LEU HD13 . 36414 1 118 . 1 . 1 18 18 LEU CA C 13 59.809 0.00 . 1 . . . . A 18 LEU CA . 36414 1 119 . 1 . 1 19 19 GLU H H 1 7.770 0.00 . 1 . . . . A 19 GLU H . 36414 1 120 . 1 . 1 19 19 GLU HA H 1 4.254 0.00 . 1 . . . . A 19 GLU HA . 36414 1 121 . 1 . 1 19 19 GLU HB2 H 1 2.023 0.00 . 2 . . . . A 19 GLU HB2 . 36414 1 122 . 1 . 1 19 19 GLU HB3 H 1 1.924 0.00 . 2 . . . . A 19 GLU HB3 . 36414 1 123 . 1 . 1 19 19 GLU HG2 H 1 2.260 0.01 . 2 . . . . A 19 GLU HG2 . 36414 1 124 . 1 . 1 19 19 GLU HG3 H 1 2.144 0.01 . 2 . . . . A 19 GLU HG3 . 36414 1 125 . 1 . 1 19 19 GLU CA C 13 52.426 0.00 . 1 . . . . A 19 GLU CA . 36414 1 126 . 1 . 1 19 19 GLU CB C 13 25.808 0.00 . 1 . . . . A 19 GLU CB . 36414 1 127 . 1 . 1 19 19 GLU CG C 13 31.145 0.02 . 1 . . . . A 19 GLU CG . 36414 1 128 . 1 . 1 20 20 ASN H H 1 7.784 0.00 . 1 . . . . A 20 ASN H . 36414 1 129 . 1 . 1 20 20 ASN HA H 1 4.855 0.00 . 1 . . . . A 20 ASN HA . 36414 1 130 . 1 . 1 20 20 ASN HB2 H 1 2.864 0.01 . 2 . . . . A 20 ASN HB2 . 36414 1 131 . 1 . 1 20 20 ASN HB3 H 1 2.533 0.00 . 2 . . . . A 20 ASN HB3 . 36414 1 132 . 1 . 1 20 20 ASN CA C 13 50.137 0.00 . 1 . . . . A 20 ASN CA . 36414 1 133 . 1 . 1 20 20 ASN CB C 13 40.337 0.00 . 1 . . . . A 20 ASN CB . 36414 1 stop_ save_