data_50687 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 50687 _Entry.Title ; SARS CoV-2 Non structural protein 2 C-terminal instrinsically disordered region (Nsp2 CtIDR) ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2020-12-30 _Entry.Accession_date 2020-12-30 _Entry.Last_release_date 2020-12-30 _Entry.Original_release_date 2020-12-30 _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 'Nsp2 CtIDR (residues 557-601) at pH 6, 5oC' _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 Miguel Trevino . A. . 0000-0002-0738-5973 50687 2 Miguel Mompean . . . 0000-0002-5608-3648 50687 3 Douglas Laurents . V. . 0000-0002-4187-165X 50687 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 50687 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 125 50687 '15N chemical shifts' 42 50687 '1H chemical shifts' 40 50687 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 . . 2021-11-14 . original BMRB . 50687 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 50687 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 34633480 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Partial structure, dampened mobility, and modest impact of a His tag in the SARS-CoV-2 Nsp2 C-terminal region ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Eur. Biophys. J.' _Citation.Journal_name_full 'European biophysics journal : EBJ' _Citation.Journal_volume 50 _Citation.Journal_issue 8 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1432-1017 _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 1129 _Citation.Page_last 1137 _Citation.Year 2021 _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 Miguel Mompean . . . . 50687 1 2 Miguel Trevino . A. . . 50687 1 3 Douglas Laurents . . . . 50687 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'SARS CoV-2, Non structural protein 2, intrinsically disordered region' 50687 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 50687 _Assembly.ID 1 _Assembly.Name 'SARS CoV-2 Nsp2, C-terminal Intrinsically Disordered Region (Residues 557-601)' _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 4865 _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 'SARS CoV-2 Nsp2, C-terminal Intrinsically Disordered Region (Residues 557-601)' 1 $entity_1 . . yes native no no . . . 50687 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 50687 _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 ; KEIIFLEGETLPTEVLTEEV VLKTGDLQPLEQPTSEAVEA PLVGT ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 45 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 4865 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details ; According to its Uniprot entry Nsp2 (https://www.uniprot.org/uniprot/P0DTD1): May play a role in the modulation of host cell survival signaling pathway by interacting with host PHB and PHB2. Indeed, these two proteins play a role in maintaining the functional integrity of the mitochondria and protecting cells from various stresses. ; _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 NCBI YP_009742609.1 . . . . . . . . . . . . . . . . 50687 1 stop_ loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'Uniprot entry Nsp2 (https://www.uniprot.org/uniprot/P0DTD1)' 50687 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 . LYS . 50687 1 2 . GLU . 50687 1 3 . ILE . 50687 1 4 . ILE . 50687 1 5 . PHE . 50687 1 6 . LEU . 50687 1 7 . GLU . 50687 1 8 . GLY . 50687 1 9 . GLU . 50687 1 10 . THR . 50687 1 11 . LEU . 50687 1 12 . PRO . 50687 1 13 . THR . 50687 1 14 . GLU . 50687 1 15 . VAL . 50687 1 16 . LEU . 50687 1 17 . THR . 50687 1 18 . GLU . 50687 1 19 . GLU . 50687 1 20 . VAL . 50687 1 21 . VAL . 50687 1 22 . LEU . 50687 1 23 . LYS . 50687 1 24 . THR . 50687 1 25 . GLY . 50687 1 26 . ASP . 50687 1 27 . LEU . 50687 1 28 . GLN . 50687 1 29 . PRO . 50687 1 30 . LEU . 50687 1 31 . GLU . 50687 1 32 . GLN . 50687 1 33 . PRO . 50687 1 34 . THR . 50687 1 35 . SER . 50687 1 36 . GLU . 50687 1 37 . ALA . 50687 1 38 . VAL . 50687 1 39 . GLU . 50687 1 40 . ALA . 50687 1 41 . PRO . 50687 1 42 . LEU . 50687 1 43 . VAL . 50687 1 44 . GLY . 50687 1 45 . THR . 50687 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 50687 1 . GLU 2 2 50687 1 . ILE 3 3 50687 1 . ILE 4 4 50687 1 . PHE 5 5 50687 1 . LEU 6 6 50687 1 . GLU 7 7 50687 1 . GLY 8 8 50687 1 . GLU 9 9 50687 1 . THR 10 10 50687 1 . LEU 11 11 50687 1 . PRO 12 12 50687 1 . THR 13 13 50687 1 . GLU 14 14 50687 1 . VAL 15 15 50687 1 . LEU 16 16 50687 1 . THR 17 17 50687 1 . GLU 18 18 50687 1 . GLU 19 19 50687 1 . VAL 20 20 50687 1 . VAL 21 21 50687 1 . LEU 22 22 50687 1 . LYS 23 23 50687 1 . THR 24 24 50687 1 . GLY 25 25 50687 1 . ASP 26 26 50687 1 . LEU 27 27 50687 1 . GLN 28 28 50687 1 . PRO 29 29 50687 1 . LEU 30 30 50687 1 . GLU 31 31 50687 1 . GLN 32 32 50687 1 . PRO 33 33 50687 1 . THR 34 34 50687 1 . SER 35 35 50687 1 . GLU 36 36 50687 1 . ALA 37 37 50687 1 . VAL 38 38 50687 1 . GLU 39 39 50687 1 . ALA 40 40 50687 1 . PRO 41 41 50687 1 . LEU 42 42 50687 1 . VAL 43 43 50687 1 . GLY 44 44 50687 1 . THR 45 45 50687 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 50687 _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 . 2697049 organism . 'SARS coronavirus 2' SARS-CoV-2 . . Viruses . Betacoronavirus HCoV-SARS SARS-CoV-2 . . . . . . . . . . . . 50687 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 50687 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . plasmid . . pET28b(+) . . 'Home made plasmid derived from pET28b(+) (EMD Biosciences)' 50687 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 50687 _Sample.ID 1 _Sample.Name 'Sample 1' _Sample.Type solution _Sample.Sub_type . _Sample.Details 'buffer contains 10 mM NaCl and 5 mM NaH2PO4, pH 6.3' _Sample.Aggregate_sample_number 1 _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 'SARS CoV-2 Nsp2 (Residues 557-601)' '[U-98% 13C; U-98% 15N]' . . 1 $entity_1 . . 1.35 1.2 1.5 mM . . . . 50687 1 2 NaCl 'natural abundance' . . . . . . 10 . . mM . . . . 50687 1 3 NaH2PO4 'natural abundance' . . . . . . 5 . . mM . . . . 50687 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 50687 _Sample_condition_list.ID 1 _Sample_condition_list.Name 'sample conditions set 1' _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' 0.03 0.003 M 50687 1 pH 6.3 . pH 50687 1 pressure 0.92 0.01 atm 50687 1 temperature 278.2 0.1 K 50687 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 50687 _Software.ID 1 _Software.Type . _Software.Name SPARKY _Software.Version 3.13 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'peak picking, assist manual assignment' . 50687 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 50687 _Software.ID 2 _Software.Type . _Software.Name TOPSPIN _Software.Version 4.0.8 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'Collection, transformation and processing of spectra' . 50687 2 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 50687 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 'Bruker 800 MHz' _NMR_spectrometer.Details 'with cryo-probe and Z-gradients' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE NEO' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 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 50687 _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 '1D 1H' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50687 1 2 '2D 1H-15N HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50687 1 3 '2D 1H-1H NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50687 1 4 '1H-15N heteronoe' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50687 1 5 'T1rho/R1rho relaxation' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50687 1 6 '3D CBCA(CO)NH' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50687 1 7 '3D HNCO' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50687 1 8 '3D HNCA' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50687 1 9 '2D CON' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50687 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 50687 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name 'Chemical Shift Reference Set 1' _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 0.00 na indirect 0.251449530 . . . . . 50687 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 50687 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 50687 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 50687 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'Nsp2_CtIDR 29xii20 chemical shifts' _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 0.01 _Assigned_chem_shift_list.Chem_shift_13C_err 0.05 _Assigned_chem_shift_list.Chem_shift_15N_err 0.01 _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 'Analysis of variation of chemical shift values for the same nucleus in different spectra.' _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 2 '2D 1H-15N HSQC' . . . 50687 1 6 '3D CBCA(CO)NH' . . . 50687 1 7 '3D HNCO' . . . 50687 1 8 '3D HNCA' . . . 50687 1 9 '2D CON' . . . 50687 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_1 . . 50687 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 LYS C C 13 176.383 0.05 . 1 . . . . . 1 LYS CO . 50687 1 2 . 1 . 1 1 1 LYS CA C 13 56.378 0.05 . 1 . . . . . 1 LYS CA . 50687 1 3 . 1 . 1 1 1 LYS CB C 13 33.130 0.05 . 1 . . . . . 1 LYS CB . 50687 1 4 . 1 . 1 2 2 GLU H H 1 8.834 0.01 . 1 . . . . . 2 GLU HN . 50687 1 5 . 1 . 1 2 2 GLU C C 13 176.056 0.05 . 1 . . . . . 2 GLU CO . 50687 1 6 . 1 . 1 2 2 GLU CA C 13 56.546 0.05 . 1 . . . . . 2 GLU CA . 50687 1 7 . 1 . 1 2 2 GLU CB C 13 30.114 0.05 . 1 . . . . . 2 GLU CB . 50687 1 8 . 1 . 1 2 2 GLU N N 15 123.231 0.01 . 1 . . . . . 2 GLU N . 50687 1 9 . 1 . 1 3 3 ILE H H 1 8.481 0.01 . 1 . . . . . 3 ILE HN . 50687 1 10 . 1 . 1 3 3 ILE C C 13 175.726 0.05 . 1 . . . . . 3 ILE CO . 50687 1 11 . 1 . 1 3 3 ILE CA C 13 60.869 0.05 . 1 . . . . . 3 ILE CA . 50687 1 12 . 1 . 1 3 3 ILE CB C 13 38.387 0.05 . 1 . . . . . 3 ILE CB . 50687 1 13 . 1 . 1 3 3 ILE N N 15 123.697 0.01 . 1 . . . . . 3 ILE N . 50687 1 14 . 1 . 1 4 4 ILE H H 1 8.387 0.01 . 1 . . . . . 4 ILE HN . 50687 1 15 . 1 . 1 4 4 ILE C C 13 175.435 0.05 . 1 . . . . . 4 ILE CO . 50687 1 16 . 1 . 1 4 4 ILE CA C 13 60.353 0.05 . 1 . . . . . 4 ILE CA . 50687 1 17 . 1 . 1 4 4 ILE CB C 13 38.956 0.05 . 1 . . . . . 4 ILE CB . 50687 1 18 . 1 . 1 4 4 ILE N N 15 126.531 0.01 . 1 . . . . . 4 ILE N . 50687 1 19 . 1 . 1 5 5 PHE H H 1 8.644 0.01 . 1 . . . . . 5 PHE HN . 50687 1 20 . 1 . 1 5 5 PHE C C 13 175.300 0.05 . 1 . . . . . 5 PHE CO . 50687 1 21 . 1 . 1 5 5 PHE CA C 13 57.511 0.05 . 1 . . . . . 5 PHE CA . 50687 1 22 . 1 . 1 5 5 PHE CB C 13 39.819 0.05 . 1 . . . . . 5 PHE CB . 50687 1 23 . 1 . 1 5 5 PHE N N 15 126.143 0.01 . 1 . . . . . 5 PHE N . 50687 1 24 . 1 . 1 6 6 LEU H H 1 8.556 0.01 . 1 . . . . . 6 LEU HN . 50687 1 25 . 1 . 1 6 6 LEU C C 13 176.781 0.05 . 1 . . . . . 6 LEU CO . 50687 1 26 . 1 . 1 6 6 LEU CA C 13 54.561 0.05 . 1 . . . . . 6 LEU CA . 50687 1 27 . 1 . 1 6 6 LEU CB C 13 42.492 0.05 . 1 . . . . . 6 LEU CB . 50687 1 28 . 1 . 1 6 6 LEU N N 15 126.024 0.01 . 1 . . . . . 6 LEU N . 50687 1 29 . 1 . 1 7 7 GLU H H 1 8.561 0.01 . 1 . . . . . 7 GLU HN . 50687 1 30 . 1 . 1 7 7 GLU C C 13 177.101 0.05 . 1 . . . . . 7 GLU CO . 50687 1 31 . 1 . 1 7 7 GLU CA C 13 57.097 0.05 . 1 . . . . . 7 GLU CA . 50687 1 32 . 1 . 1 7 7 GLU CB C 13 30.071 0.05 . 1 . . . . . 7 GLU CB . 50687 1 33 . 1 . 1 7 7 GLU N N 15 122.561 0.01 . 1 . . . . . 7 GLU N . 50687 1 34 . 1 . 1 8 8 GLY H H 1 8.675 0.01 . 1 . . . . . 8 GLY HN . 50687 1 35 . 1 . 1 8 8 GLY C C 13 174.056 0.05 . 1 . . . . . 8 GLY CO . 50687 1 36 . 1 . 1 8 8 GLY CA C 13 45.204 0.05 . 1 . . . . . 8 GLY CA . 50687 1 37 . 1 . 1 8 8 GLY N N 15 111.117 0.01 . 1 . . . . . 8 GLY N . 50687 1 38 . 1 . 1 9 9 GLU H H 1 8.322 0.01 . 1 . . . . . 9 GLU HN . 50687 1 39 . 1 . 1 9 9 GLU C C 13 176.544 0.05 . 1 . . . . . 9 GLU CO . 50687 1 40 . 1 . 1 9 9 GLU CA C 13 56.281 0.05 . 1 . . . . . 9 GLU CA . 50687 1 41 . 1 . 1 9 9 GLU CB C 13 30.710 0.05 . 1 . . . . . 9 GLU CB . 50687 1 42 . 1 . 1 9 9 GLU N N 15 120.634 0.01 . 1 . . . . . 9 GLU N . 50687 1 43 . 1 . 1 10 10 THR H H 1 8.507 0.01 . 1 . . . . . 10 THR HN . 50687 1 44 . 1 . 1 10 10 THR C C 13 174.269 0.05 . 1 . . . . . 10 THR CO . 50687 1 45 . 1 . 1 10 10 THR CA C 13 61.918 0.05 . 1 . . . . . 10 THR CA . 50687 1 46 . 1 . 1 10 10 THR CB C 13 69.904 0.05 . 1 . . . . . 10 THR CB . 50687 1 47 . 1 . 1 10 10 THR N N 15 116.887 0.01 . 1 . . . . . 10 THR N . 50687 1 48 . 1 . 1 11 11 LEU H H 1 8.586 0.01 . 1 . . . . . 11 LEU HN . 50687 1 49 . 1 . 1 11 11 LEU CA C 13 53.003 0.05 . 1 . . . . . 11 LEU CA . 50687 1 50 . 1 . 1 11 11 LEU N N 15 127.321 0.01 . 1 . . . . . 11 LEU N . 50687 1 51 . 1 . 1 12 12 PRO C C 13 177.012 0.05 . 1 . . . . . 12 PRO CO . 50687 1 52 . 1 . 1 12 12 PRO CA C 13 62.993 0.05 . 1 . . . . . 12 PRO CA . 50687 1 53 . 1 . 1 12 12 PRO CB C 13 32.245 0.05 . 1 . . . . . 12 PRO CB . 50687 1 54 . 1 . 1 13 13 THR H H 1 8.451 0.01 . 1 . . . . . 13 THR HN . 50687 1 55 . 1 . 1 13 13 THR C C 13 174.452 0.05 . 1 . . . . . 13 THR CO . 50687 1 56 . 1 . 1 13 13 THR CA C 13 62.021 0.05 . 1 . . . . . 13 THR CA . 50687 1 57 . 1 . 1 13 13 THR CB C 13 69.892 0.05 . 1 . . . . . 13 THR CB . 50687 1 58 . 1 . 1 13 13 THR N N 15 115.520 0.01 . 1 . . . . . 13 THR N . 50687 1 59 . 1 . 1 14 14 GLU H H 1 8.587 0.01 . 1 . . . . . 14 GLU HN . 50687 1 60 . 1 . 1 14 14 GLU C C 13 176.046 0.05 . 1 . . . . . 14 GLU CO . 50687 1 61 . 1 . 1 14 14 GLU CA C 13 56.339 0.05 . 1 . . . . . 14 GLU CA . 50687 1 62 . 1 . 1 14 14 GLU CB C 13 30.534 0.05 . 1 . . . . . 14 GLU CB . 50687 1 63 . 1 . 1 14 14 GLU N N 15 124.299 0.01 . 1 . . . . . 14 GLU N . 50687 1 64 . 1 . 1 15 15 VAL H H 1 8.522 0.01 . 1 . . . . . 15 VAL HN . 50687 1 65 . 1 . 1 15 15 VAL C C 13 175.984 0.05 . 1 . . . . . 15 VAL CO . 50687 1 66 . 1 . 1 15 15 VAL CA C 13 62.284 0.05 . 1 . . . . . 15 VAL CA . 50687 1 67 . 1 . 1 15 15 VAL CB C 13 32.818 0.05 . 1 . . . . . 15 VAL CB . 50687 1 68 . 1 . 1 15 15 VAL N N 15 123.481 0.01 . 1 . . . . . 15 VAL N . 50687 1 69 . 1 . 1 16 16 LEU H H 1 8.675 0.01 . 1 . . . . . 16 LEU HN . 50687 1 70 . 1 . 1 16 16 LEU C C 13 177.432 0.05 . 1 . . . . . 16 LEU CO . 50687 1 71 . 1 . 1 16 16 LEU CA C 13 54.818 0.05 . 1 . . . . . 16 LEU CA . 50687 1 72 . 1 . 1 16 16 LEU CB C 13 42.382 0.05 . 1 . . . . . 16 LEU CB . 50687 1 73 . 1 . 1 16 16 LEU N N 15 127.801 0.01 . 1 . . . . . 16 LEU N . 50687 1 74 . 1 . 1 17 17 THR H H 1 8.414 0.01 . 1 . . . . . 17 THR HN . 50687 1 75 . 1 . 1 17 17 THR C C 13 174.335 0.05 . 1 . . . . . 17 THR CO . 50687 1 76 . 1 . 1 17 17 THR CA C 13 61.752 0.05 . 1 . . . . . 17 THR CA . 50687 1 77 . 1 . 1 17 17 THR CB C 13 69.899 0.05 . 1 . . . . . 17 THR CB . 50687 1 78 . 1 . 1 17 17 THR N N 15 116.608 0.01 . 1 . . . . . 17 THR N . 50687 1 79 . 1 . 1 18 18 GLU H H 1 8.625 0.01 . 1 . . . . . 18 GLU HN . 50687 1 80 . 1 . 1 18 18 GLU C C 13 176.186 0.05 . 1 . . . . . 18 GLU CO . 50687 1 81 . 1 . 1 18 18 GLU CA C 13 56.300 0.05 . 1 . . . . . 18 GLU CA . 50687 1 82 . 1 . 1 18 18 GLU CB C 13 30.564 0.05 . 1 . . . . . 18 GLU CB . 50687 1 83 . 1 . 1 18 18 GLU N N 15 123.758 0.01 . 1 . . . . . 18 GLU N . 50687 1 84 . 1 . 1 19 19 GLU H H 1 8.652 0.01 . 1 . . . . . 19 GLU HN . 50687 1 85 . 1 . 1 19 19 GLU C C 13 176.367 0.05 . 1 . . . . . 19 GLU CO . 50687 1 86 . 1 . 1 19 19 GLU CA C 13 56.406 0.05 . 1 . . . . . 19 GLU CA . 50687 1 87 . 1 . 1 19 19 GLU CB C 13 30.486 0.05 . 1 . . . . . 19 GLU CB . 50687 1 88 . 1 . 1 19 19 GLU N N 15 123.243 0.01 . 1 . . . . . 19 GLU N . 50687 1 89 . 1 . 1 20 20 VAL H H 1 8.514 0.01 . 1 . . . . . 20 VAL HN . 50687 1 90 . 1 . 1 20 20 VAL C C 13 176.089 0.05 . 1 . . . . . 20 VAL CO . 50687 1 91 . 1 . 1 20 20 VAL CA C 13 62.614 0.05 . 1 . . . . . 20 VAL CA . 50687 1 92 . 1 . 1 20 20 VAL CB C 13 32.663 0.05 . 1 . . . . . 20 VAL CB . 50687 1 93 . 1 . 1 20 20 VAL N N 15 123.755 0.01 . 1 . . . . . 20 VAL N . 50687 1 94 . 1 . 1 21 21 VAL H H 1 8.519 0.01 . 1 . . . . . 21 VAL HN . 50687 1 95 . 1 . 1 21 21 VAL C C 13 176.050 0.05 . 1 . . . . . 21 VAL CO . 50687 1 96 . 1 . 1 21 21 VAL CA C 13 62.316 0.05 . 1 . . . . . 21 VAL CA . 50687 1 97 . 1 . 1 21 21 VAL CB C 13 32.770 0.05 . 1 . . . . . 21 VAL CB . 50687 1 98 . 1 . 1 21 21 VAL N N 15 126.633 0.01 . 1 . . . . . 21 VAL N . 50687 1 99 . 1 . 1 22 22 LEU H H 1 8.616 0.01 . 1 . . . . . 22 LEU HN . 50687 1 100 . 1 . 1 22 22 LEU C C 13 177.139 0.05 . 1 . . . . . 22 LEU CO . 50687 1 101 . 1 . 1 22 22 LEU CA C 13 54.917 0.05 . 1 . . . . . 22 LEU CA . 50687 1 102 . 1 . 1 22 22 LEU CB C 13 42.378 0.05 . 1 . . . . . 22 LEU CB . 50687 1 103 . 1 . 1 22 22 LEU N N 15 127.728 0.01 . 1 . . . . . 22 LEU N . 50687 1 104 . 1 . 1 23 23 LYS H H 1 8.656 0.01 . 1 . . . . . 23 LYS HN . 50687 1 105 . 1 . 1 23 23 LYS C C 13 176.802 0.05 . 1 . . . . . 23 LYS CO . 50687 1 106 . 1 . 1 23 23 LYS CA C 13 56.011 0.04 . 1 . . . . . 23 LYS CA . 50687 1 107 . 1 . 1 23 23 LYS CB C 13 33.075 0.05 . 1 . . . . . 23 LYS CB . 50687 1 108 . 1 . 1 23 23 LYS N N 15 123.913 0.01 . 1 . . . . . 23 LYS N . 50687 1 109 . 1 . 1 24 24 THR H H 1 8.407 0.01 . 1 . . . . . 24 THR HN . 50687 1 110 . 1 . 1 24 24 THR C C 13 175.174 0.05 . 1 . . . . . 24 THR CO . 50687 1 111 . 1 . 1 24 24 THR CA C 13 62.041 0.05 . 1 . . . . . 24 THR CA . 50687 1 112 . 1 . 1 24 24 THR CB C 13 69.866 0.05 . 1 . . . . . 24 THR CB . 50687 1 113 . 1 . 1 24 24 THR N N 15 116.028 0.01 . 1 . . . . . 24 THR N . 50687 1 114 . 1 . 1 25 25 GLY H H 1 8.624 0.01 . 1 . . . . . 25 GLY HN . 50687 1 115 . 1 . 1 25 25 GLY C C 13 173.859 0.05 . 1 . . . . . 25 GLY CO . 50687 1 116 . 1 . 1 25 25 GLY CA C 13 45.219 0.04 . 1 . . . . . 25 GLY CA . 50687 1 117 . 1 . 1 25 25 GLY N N 15 111.191 0.01 . 1 . . . . . 25 GLY N . 50687 1 118 . 1 . 1 26 26 ASP H H 1 8.395 0.01 . 1 . . . . . 26 ASP HN . 50687 1 119 . 1 . 1 26 26 ASP C C 13 176.288 0.05 . 1 . . . . . 26 ASP CO . 50687 1 120 . 1 . 1 26 26 ASP CA C 13 54.422 0.05 . 1 . . . . . 26 ASP CA . 50687 1 121 . 1 . 1 26 26 ASP CB C 13 41.126 0.05 . 1 . . . . . 26 ASP CB . 50687 1 122 . 1 . 1 26 26 ASP N N 15 120.655 0.01 . 1 . . . . . 26 ASP N . 50687 1 123 . 1 . 1 27 27 LEU H H 1 8.413 0.01 . 1 . . . . . 27 LEU HN . 50687 1 124 . 1 . 1 27 27 LEU C C 13 177.299 0.05 . 1 . . . . . 27 LEU CO . 50687 1 125 . 1 . 1 27 27 LEU CA C 13 55.082 0.05 . 1 . . . . . 27 LEU CA . 50687 1 126 . 1 . 1 27 27 LEU CB C 13 42.502 0.05 . 1 . . . . . 27 LEU CB . 50687 1 127 . 1 . 1 27 27 LEU N N 15 122.450 0.01 . 1 . . . . . 27 LEU N . 50687 1 128 . 1 . 1 28 28 GLN H H 1 8.566 0.01 . 1 . . . . . 28 GLN HN . 50687 1 129 . 1 . 1 28 28 GLN C C 13 173.927 0.05 . 1 . . . . . 28 GLN CO . 50687 1 130 . 1 . 1 28 28 GLN CA C 13 53.527 0.05 . 1 . . . . . 28 GLN CA . 50687 1 131 . 1 . 1 28 28 GLN N N 15 122.884 0.01 . 1 . . . . . 28 GLN N . 50687 1 132 . 1 . 1 29 29 PRO C C 13 176.833 0.05 . 1 . . . . . 29 PRO CO . 50687 1 133 . 1 . 1 29 29 PRO CA C 13 62.908 0.05 . 1 . . . . . 29 PRO CA . 50687 1 134 . 1 . 1 29 29 PRO CB C 13 32.236 0.05 . 1 . . . . . 29 PRO CB . 50687 1 135 . 1 . 1 29 29 PRO N N 15 137.307 0.01 . 1 . . . . . 29 PRO N . 50687 1 136 . 1 . 1 30 30 LEU H H 1 8.571 0.01 . 1 . . . . . 30 LEU HN . 50687 1 137 . 1 . 1 30 30 LEU C C 13 177.575 0.05 . 1 . . . . . 30 LEU CO . 50687 1 138 . 1 . 1 30 30 LEU CA C 13 55.103 0.05 . 1 . . . . . 30 LEU CA . 50687 1 139 . 1 . 1 30 30 LEU CB C 13 42.530 0.05 . 1 . . . . . 30 LEU CB . 50687 1 140 . 1 . 1 30 30 LEU N N 15 122.765 0.01 . 1 . . . . . 30 LEU N . 50687 1 141 . 1 . 1 31 31 GLU H H 1 8.557 0.01 . 1 . . . . . 31 GLU HN . 50687 1 142 . 1 . 1 31 31 GLU C C 13 176.260 0.05 . 1 . . . . . 31 GLU CO . 50687 1 143 . 1 . 1 31 31 GLU CA C 13 56.185 0.05 . 1 . . . . . 31 GLU CA . 50687 1 144 . 1 . 1 31 31 GLU CB C 13 30.648 0.05 . 1 . . . . . 31 GLU CB . 50687 1 145 . 1 . 1 31 31 GLU N N 15 122.305 0.01 . 1 . . . . . 31 GLU N . 50687 1 146 . 1 . 1 32 32 GLN H H 1 8.651 0.01 . 1 . . . . . 32 GLN HN . 50687 1 147 . 1 . 1 32 32 GLN C C 13 173.949 0.05 . 1 . . . . . 32 GLN CO . 50687 1 148 . 1 . 1 32 32 GLN CA C 13 53.464 0.05 . 1 . . . . . 32 GLN CA . 50687 1 149 . 1 . 1 32 32 GLN N N 15 123.235 0.01 . 1 . . . . . 32 GLN N . 50687 1 150 . 1 . 1 33 33 PRO C C 13 177.202 0.05 . 1 . . . . . 33 PRO CO . 50687 1 151 . 1 . 1 33 33 PRO CA C 13 63.058 0.05 . 1 . . . . . 33 PRO CA . 50687 1 152 . 1 . 1 33 33 PRO CB C 13 32.360 0.05 . 1 . . . . . 33 PRO CB . 50687 1 153 . 1 . 1 33 33 PRO N N 15 137.483 0.05 . 1 . . . . . 33 PRO N . 50687 1 154 . 1 . 1 34 34 THR H H 1 8.572 0.015 . 1 . . . . . 34 THR HN . 50687 1 155 . 1 . 1 34 34 THR C C 13 174.695 0.05 . 1 . . . . . 34 THR CO . 50687 1 156 . 1 . 1 34 34 THR CA C 13 61.881 0.02 . 1 . . . . . 34 THR CA . 50687 1 157 . 1 . 1 34 34 THR CB C 13 69.904 0.05 . 1 . . . . . 34 THR CB . 50687 1 158 . 1 . 1 34 34 THR N N 15 115.436 0.01 . 1 . . . . . 34 THR N . 50687 1 159 . 1 . 1 35 35 SER H H 1 8.563 0.01 . 1 . . . . . 35 SER HN . 50687 1 160 . 1 . 1 35 35 SER C C 13 174.423 0.05 . 1 . . . . . 35 SER CO . 50687 1 161 . 1 . 1 35 35 SER CA C 13 58.254 0.05 . 1 . . . . . 35 SER CA . 50687 1 162 . 1 . 1 35 35 SER CB C 13 63.942 0.05 . 1 . . . . . 35 SER CB . 50687 1 163 . 1 . 1 35 35 SER N N 15 118.343 0.01 . 1 . . . . . 35 SER N . 50687 1 164 . 1 . 1 36 36 GLU H H 1 8.633 0.01 . 1 . . . . . 36 GLU HN . 50687 1 165 . 1 . 1 36 36 GLU C C 13 176.092 0.05 . 1 . . . . . 36 GLU CO . 50687 1 166 . 1 . 1 36 36 GLU CA C 13 56.334 0.05 . 1 . . . . . 36 GLU CA . 50687 1 167 . 1 . 1 36 36 GLU CB C 13 30.392 0.05 . 1 . . . . . 36 GLU CB . 50687 1 168 . 1 . 1 36 36 GLU N N 15 123.220 0.01 . 1 . . . . . 36 GLU N . 50687 1 169 . 1 . 1 37 37 ALA H H 1 8.513 0.01 . 1 . . . . . 37 ALA HN . 50687 1 170 . 1 . 1 37 37 ALA C C 13 177.596 0.05 . 1 . . . . . 37 ALA CO . 50687 1 171 . 1 . 1 37 37 ALA CA C 13 52.385 0.05 . 1 . . . . . 37 ALA CA . 50687 1 172 . 1 . 1 37 37 ALA CB C 13 19.162 0.05 . 1 . . . . . 37 ALA CB . 50687 1 173 . 1 . 1 37 37 ALA N N 15 125.923 0.01 . 1 . . . . . 37 ALA N . 50687 1 174 . 1 . 1 38 38 VAL H H 1 8.356 0.01 . 1 . . . . . 38 VAL HN . 50687 1 175 . 1 . 1 38 38 VAL C C 13 176.240 0.05 . 1 . . . . . 38 VAL CO . 50687 1 176 . 1 . 1 38 38 VAL CA C 13 61.974 0.05 . 1 . . . . . 38 VAL CA . 50687 1 177 . 1 . 1 38 38 VAL CB C 13 33.065 0.05 . 1 . . . . . 38 VAL CB . 50687 1 178 . 1 . 1 38 38 VAL N N 15 120.556 0.01 . 1 . . . . . 38 VAL N . 50687 1 179 . 1 . 1 39 39 GLU H H 1 8.674 0.01 . 1 . . . . . 39 GLU HN . 50687 1 180 . 1 . 1 39 39 GLU C C 13 175.686 0.05 . 1 . . . . . 39 GLU CO . 50687 1 181 . 1 . 1 39 39 GLU CA C 13 56.175 0.05 . 1 . . . . . 39 GLU CA . 50687 1 182 . 1 . 1 39 39 GLU CB C 13 30.491 0.05 . 1 . . . . . 39 GLU CB . 50687 1 183 . 1 . 1 39 39 GLU N N 15 125.839 0.01 . 1 . . . . . 39 GLU N . 50687 1 184 . 1 . 1 40 40 ALA H H 1 8.597 0.01 . 1 . . . . . 40 ALA HN . 50687 1 185 . 1 . 1 40 40 ALA C C 13 175.684 0.05 . 1 . . . . . 40 ALA CO . 50687 1 186 . 1 . 1 40 40 ALA CA C 13 50.456 0.05 . 1 . . . . . 40 ALA CA . 50687 1 187 . 1 . 1 40 40 ALA N N 15 127.719 0.01 . 1 . . . . . 40 ALA N . 50687 1 188 . 1 . 1 41 41 PRO C C 13 176.832 0.05 . 1 . . . . . 41 PRO CO . 50687 1 189 . 1 . 1 41 41 PRO CA C 13 62.806 0.05 . 1 . . . . . 41 PRO CA . 50687 1 190 . 1 . 1 41 41 PRO CB C 13 32.245 0.05 . 1 . . . . . 41 PRO CB . 50687 1 191 . 1 . 1 42 42 LEU H H 1 8.575 0.01 . 1 . . . . . 42 LEU HN . 50687 1 192 . 1 . 1 42 42 LEU C C 13 177.675 0.05 . 1 . . . . . 42 LEU CO . 50687 1 193 . 1 . 1 42 42 LEU CA C 13 55.139 0.05 . 1 . . . . . 42 LEU CA . 50687 1 194 . 1 . 1 42 42 LEU CB C 13 42.239 0.05 . 1 . . . . . 42 LEU CB . 50687 1 195 . 1 . 1 42 42 LEU N N 15 123.087 0.01 . 1 . . . . . 42 LEU N . 50687 1 196 . 1 . 1 43 43 VAL H H 1 8.397 0.01 . 1 . . . . . 43 VAL HN . 50687 1 197 . 1 . 1 43 43 VAL C C 13 176.500 0.05 . 1 . . . . . 43 VAL CO . 50687 1 198 . 1 . 1 43 43 VAL CA C 13 62.445 0.05 . 1 . . . . . 43 VAL CA . 50687 1 199 . 1 . 1 43 43 VAL CB C 13 32.856 0.05 . 1 . . . . . 43 VAL CB . 50687 1 200 . 1 . 1 43 43 VAL N N 15 122.600 0.01 . 1 . . . . . 43 VAL N . 50687 1 201 . 1 . 1 44 44 GLY H H 1 8.732 0.01 . 1 . . . . . 44 GLY HN . 50687 1 202 . 1 . 1 44 44 GLY C C 13 173.599 0.05 . 1 . . . . . 44 GLY CO . 50687 1 203 . 1 . 1 44 44 GLY CA C 13 45.238 0.05 . 1 . . . . . 44 GLY CA . 50687 1 204 . 1 . 1 44 44 GLY N N 15 113.713 0.01 . 1 . . . . . 44 GLY N . 50687 1 205 . 1 . 1 45 45 THR H H 1 7.876 0.01 . 1 . . . . . 45 THR HN . 50687 1 206 . 1 . 1 45 45 THR CA C 13 63.150 0.05 . 1 . . . . . 45 THR CA . 50687 1 207 . 1 . 1 45 45 THR N N 15 118.670 0.01 . 1 . . . . . 45 THR N . 50687 1 stop_ save_