data_50122 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 50122 _Entry.Title ; Backbone 1H, 13C and 15N Chemical Shift Assignments for Full length Exon-1 Huntington protein ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2019-12-11 _Entry.Accession_date 2019-12-11 _Entry.Last_release_date 2019-12-12 _Entry.Original_release_date 2019-12-12 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.6.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details ; Chemical shift assignment (H,HN,CA,CB) of Full-length Exon-1 Huntington protein (bearing 7 glutamines). Temperature = 283K, pH = 6.5 ; _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 Alberto Ceccon . . . . 50122 2 Vitali Tugarinov . . . . 50122 3 Rodolfo Ghirlando . . . . 50122 4 'G. Marius' Clore . . . . 50122 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'NIDDK / National Institutes of Health' . 50122 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 50122 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 94 50122 '15N chemical shifts' 41 50122 '1H chemical shifts' 41 50122 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 . . 2020-06-09 . original BMRB . 50122 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 50122 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 32127471 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Abrogation of pre-nucleation, transient oligomerization of the Huntingtin exon-1 protein by human profilin-I ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Proc. Natl. Acad. Sci. U.S.A.' _Citation.Journal_name_full 'Proceedings of the National Academy of Sciences of the United States of America' _Citation.Journal_volume 117 _Citation.Journal_issue 11 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1091-6490 _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 5844 _Citation.Page_last 5852 _Citation.Year 2020 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Alberto Ceccon . . . . 50122 1 2 Vitali Tugarinov . . . . 50122 1 3 Rodolfo Ghirlando . . . . 50122 1 4 'G. Marius' Clore . . . . 50122 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 50122 _Assembly.ID 1 _Assembly.Name 'Full Length Exon-1 Huntingtin Protein' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 Huntingtin 1 $entity_1 . . yes native yes no . . . 50122 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 50122 _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 A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; ATLEKLMKAFESLKSFQQQQ QQQPPPPPPPPPPPQLPQPP PQAQPLLPQPQPPPPPPPPP PGPAVAEEPLHRP ; _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 73 _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 . _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 . ALA . 50122 1 2 . THR . 50122 1 3 . LEU . 50122 1 4 . GLU . 50122 1 5 . LYS . 50122 1 6 . LEU . 50122 1 7 . MET . 50122 1 8 . LYS . 50122 1 9 . ALA . 50122 1 10 . PHE . 50122 1 11 . GLU . 50122 1 12 . SER . 50122 1 13 . LEU . 50122 1 14 . LYS . 50122 1 15 . SER . 50122 1 16 . PHE . 50122 1 17 . GLN . 50122 1 18 . GLN . 50122 1 19 . GLN . 50122 1 20 . GLN . 50122 1 21 . GLN . 50122 1 22 . GLN . 50122 1 23 . GLN . 50122 1 24 . PRO . 50122 1 25 . PRO . 50122 1 26 . PRO . 50122 1 27 . PRO . 50122 1 28 . PRO . 50122 1 29 . PRO . 50122 1 30 . PRO . 50122 1 31 . PRO . 50122 1 32 . PRO . 50122 1 33 . PRO . 50122 1 34 . PRO . 50122 1 35 . GLN . 50122 1 36 . LEU . 50122 1 37 . PRO . 50122 1 38 . GLN . 50122 1 39 . PRO . 50122 1 40 . PRO . 50122 1 41 . PRO . 50122 1 42 . GLN . 50122 1 43 . ALA . 50122 1 44 . GLN . 50122 1 45 . PRO . 50122 1 46 . LEU . 50122 1 47 . LEU . 50122 1 48 . PRO . 50122 1 49 . GLN . 50122 1 50 . PRO . 50122 1 51 . GLN . 50122 1 52 . PRO . 50122 1 53 . PRO . 50122 1 54 . PRO . 50122 1 55 . PRO . 50122 1 56 . PRO . 50122 1 57 . PRO . 50122 1 58 . PRO . 50122 1 59 . PRO . 50122 1 60 . PRO . 50122 1 61 . PRO . 50122 1 62 . GLY . 50122 1 63 . PRO . 50122 1 64 . ALA . 50122 1 65 . VAL . 50122 1 66 . ALA . 50122 1 67 . GLU . 50122 1 68 . GLU . 50122 1 69 . PRO . 50122 1 70 . LEU . 50122 1 71 . HIS . 50122 1 72 . ARG . 50122 1 73 . PRO . 50122 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 . ALA 1 1 50122 1 . THR 2 2 50122 1 . LEU 3 3 50122 1 . GLU 4 4 50122 1 . LYS 5 5 50122 1 . LEU 6 6 50122 1 . MET 7 7 50122 1 . LYS 8 8 50122 1 . ALA 9 9 50122 1 . PHE 10 10 50122 1 . GLU 11 11 50122 1 . SER 12 12 50122 1 . LEU 13 13 50122 1 . LYS 14 14 50122 1 . SER 15 15 50122 1 . PHE 16 16 50122 1 . GLN 17 17 50122 1 . GLN 18 18 50122 1 . GLN 19 19 50122 1 . GLN 20 20 50122 1 . GLN 21 21 50122 1 . GLN 22 22 50122 1 . GLN 23 23 50122 1 . PRO 24 24 50122 1 . PRO 25 25 50122 1 . PRO 26 26 50122 1 . PRO 27 27 50122 1 . PRO 28 28 50122 1 . PRO 29 29 50122 1 . PRO 30 30 50122 1 . PRO 31 31 50122 1 . PRO 32 32 50122 1 . PRO 33 33 50122 1 . PRO 34 34 50122 1 . GLN 35 35 50122 1 . LEU 36 36 50122 1 . PRO 37 37 50122 1 . GLN 38 38 50122 1 . PRO 39 39 50122 1 . PRO 40 40 50122 1 . PRO 41 41 50122 1 . GLN 42 42 50122 1 . ALA 43 43 50122 1 . GLN 44 44 50122 1 . PRO 45 45 50122 1 . LEU 46 46 50122 1 . LEU 47 47 50122 1 . PRO 48 48 50122 1 . GLN 49 49 50122 1 . PRO 50 50 50122 1 . GLN 51 51 50122 1 . PRO 52 52 50122 1 . PRO 53 53 50122 1 . PRO 54 54 50122 1 . PRO 55 55 50122 1 . PRO 56 56 50122 1 . PRO 57 57 50122 1 . PRO 58 58 50122 1 . PRO 59 59 50122 1 . PRO 60 60 50122 1 . PRO 61 61 50122 1 . GLY 62 62 50122 1 . PRO 63 63 50122 1 . ALA 64 64 50122 1 . VAL 65 65 50122 1 . ALA 66 66 50122 1 . GLU 67 67 50122 1 . GLU 68 68 50122 1 . PRO 69 69 50122 1 . LEU 70 70 50122 1 . HIS 71 71 50122 1 . ARG 72 72 50122 1 . PRO 73 73 50122 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 50122 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity_1 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 50122 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 50122 _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' E.coli . . . . . . . . plasmid . . pET-21d(+) . . . 50122 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 50122 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details . _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 'Full length exon1' '[U-100% 13C; U-100% 15N]' . . 1 $entity_1 . . 0.5 . . mM . . . . 50122 1 2 'sodium phosphate' 'natural abundance' . . . . . . 0.02 . . mM . . . . 50122 1 3 'sodium chloride' 'natural abundance' . . . . . . 0.05 . . mM . . . . 50122 1 4 'sodium azide' 'natural abundance' . . . . . . 0.02 . . % . . . . 50122 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 50122 _Sample_condition_list.ID 1 _Sample_condition_list.Name . _Sample_condition_list.Details '20 mM sodium phosphate, pH 6.5, 50 mM NaCl (T = 283K)' 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' 0.079 . M 50122 1 pH 6.5 . pH 50122 1 pressure 1 . atm 50122 1 temperature 283 . K 50122 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 50122 _Software.ID 1 _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 . . 50122 1 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'chemical shift assignment' 50122 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 50122 _Software.ID 2 _Software.Type . _Software.Name NMRPipe _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 50122 2 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . processing 50122 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 50122 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details 'Bruker Avance III' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'Avance III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ ############################# # NMR applied experiments # ############################# save_experiment_list_1 _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list_1 _Experiment_list.Entry_ID 50122 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 50122 1 2 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 50122 1 3 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 50122 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 50122 _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 0.251 . . . . . 50122 1 H 1 water protons . . . . ppm 4.7 internal direct 1 . . . . . 50122 1 N 15 water protons . . . . ppm 4.7 internal indirect 0.101 . . . . . 50122 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 50122 _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 $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' . . . 50122 1 2 '3D HNCACB' . . . 50122 1 3 '3D CBCA(CO)NH' . . . 50122 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 ALA CA C 13 51.577 0.1 . 1 . . . . . 1 A CA . 50122 1 2 . 1 . 1 1 1 ALA CB C 13 19.276 0.1 . 1 . . . . . 1 A CB . 50122 1 3 . 1 . 1 2 2 THR H H 1 8.399 0.01 . 1 . . . . . 2 T HN . 50122 1 4 . 1 . 1 2 2 THR CA C 13 61.757 0.1 . 1 . . . . . 2 T CA . 50122 1 5 . 1 . 1 2 2 THR CB C 13 69.665 0.1 . 1 . . . . . 2 T CB . 50122 1 6 . 1 . 1 2 2 THR N N 15 115.047 0.1 . 1 . . . . . 2 T N . 50122 1 7 . 1 . 1 3 3 LEU H H 1 8.360 0.01 . 1 . . . . . 3 L HN . 50122 1 8 . 1 . 1 3 3 LEU CA C 13 55.383 0.1 . 1 . . . . . 3 L CA . 50122 1 9 . 1 . 1 3 3 LEU CB C 13 41.954 0.1 . 1 . . . . . 3 L CB . 50122 1 10 . 1 . 1 3 3 LEU N N 15 125.244 0.1 . 1 . . . . . 3 L N . 50122 1 11 . 1 . 1 4 4 GLU H H 1 8.309 0.01 . 1 . . . . . 4 E HN . 50122 1 12 . 1 . 1 4 4 GLU CA C 13 56.997 0.1 . 1 . . . . . 4 E CA . 50122 1 13 . 1 . 1 4 4 GLU CB C 13 29.844 0.1 . 1 . . . . . 4 E CB . 50122 1 14 . 1 . 1 4 4 GLU N N 15 122.093 0.1 . 1 . . . . . 4 E N . 50122 1 15 . 1 . 1 5 5 LYS H H 1 8.127 0.01 . 1 . . . . . 5 K HN . 50122 1 16 . 1 . 1 5 5 LYS CA C 13 56.657 0.1 . 1 . . . . . 5 K CA . 50122 1 17 . 1 . 1 5 5 LYS CB C 13 32.589 0.1 . 1 . . . . . 5 K CB . 50122 1 18 . 1 . 1 5 5 LYS N N 15 122.019 0.1 . 1 . . . . . 5 K N . 50122 1 19 . 1 . 1 6 6 LEU H H 1 8.042 0.01 . 1 . . . . . 6 L HN . 50122 1 20 . 1 . 1 6 6 LEU CA C 13 55.313 0.1 . 1 . . . . . 6 L CA . 50122 1 21 . 1 . 1 6 6 LEU CB C 13 41.962 0.1 . 1 . . . . . 6 L CB . 50122 1 22 . 1 . 1 6 6 LEU N N 15 122.903 0.1 . 1 . . . . . 6 L N . 50122 1 23 . 1 . 1 7 7 MET H H 1 8.178 0.01 . 1 . . . . . 7 M HN . 50122 1 24 . 1 . 1 7 7 MET CA C 13 55.480 0.1 . 1 . . . . . 7 M CA . 50122 1 25 . 1 . 1 7 7 MET CB C 13 32.441 0.1 . 1 . . . . . 7 M CB . 50122 1 26 . 1 . 1 7 7 MET N N 15 121.109 0.1 . 1 . . . . . 7 M N . 50122 1 27 . 1 . 1 8 8 LYS H H 1 8.077 0.01 . 1 . . . . . 8 K HN . 50122 1 28 . 1 . 1 8 8 LYS CA C 13 56.506 0.1 . 1 . . . . . 8 K CA . 50122 1 29 . 1 . 1 8 8 LYS CB C 13 32.666 0.1 . 1 . . . . . 8 K CB . 50122 1 30 . 1 . 1 8 8 LYS N N 15 122.345 0.1 . 1 . . . . . 8 K N . 50122 1 31 . 1 . 1 9 9 ALA H H 1 8.064 0.01 . 1 . . . . . 9 A HN . 50122 1 32 . 1 . 1 9 9 ALA CA C 13 52.861 0.1 . 1 . . . . . 9 A CA . 50122 1 33 . 1 . 1 9 9 ALA CB C 13 18.700 0.1 . 1 . . . . . 9 A CB . 50122 1 34 . 1 . 1 9 9 ALA N N 15 124.445 0.1 . 1 . . . . . 9 A N . 50122 1 35 . 1 . 1 10 10 PHE H H 1 7.977 0.01 . 1 . . . . . 10 F HN . 50122 1 36 . 1 . 1 10 10 PHE CA C 13 58.212 0.1 . 1 . . . . . 10 F CA . 50122 1 37 . 1 . 1 10 10 PHE CB C 13 39.100 0.1 . 1 . . . . . 10 F CB . 50122 1 38 . 1 . 1 10 10 PHE N N 15 118.924 0.1 . 1 . . . . . 10 F N . 50122 1 39 . 1 . 1 11 11 GLU H H 1 8.044 0.01 . 1 . . . . . 11 E HN . 50122 1 40 . 1 . 1 11 11 GLU CA C 13 56.758 0.1 . 1 . . . . . 11 E CA . 50122 1 41 . 1 . 1 11 11 GLU CB C 13 30.012 0.1 . 1 . . . . . 11 E CB . 50122 1 42 . 1 . 1 11 11 GLU N N 15 121.902 0.1 . 1 . . . . . 11 E N . 50122 1 43 . 1 . 1 12 12 SER H H 1 8.047 0.01 . 1 . . . . . 12 S HN . 50122 1 44 . 1 . 1 12 12 SER CA C 13 58.681 0.1 . 1 . . . . . 12 S CA . 50122 1 45 . 1 . 1 12 12 SER CB C 13 63.434 0.1 . 1 . . . . . 12 S CB . 50122 1 46 . 1 . 1 12 12 SER N N 15 116.227 0.1 . 1 . . . . . 12 S N . 50122 1 47 . 1 . 1 13 13 LEU H H 1 8.001 0.01 . 1 . . . . . 13 L HN . 50122 1 48 . 1 . 1 13 13 LEU CA C 13 55.653 0.1 . 1 . . . . . 13 L CA . 50122 1 49 . 1 . 1 13 13 LEU CB C 13 41.864 0.1 . 1 . . . . . 13 L CB . 50122 1 50 . 1 . 1 13 13 LEU N N 15 123.698 0.1 . 1 . . . . . 13 L N . 50122 1 51 . 1 . 1 14 14 LYS H H 1 8.022 0.01 . 1 . . . . . 14 K HN . 50122 1 52 . 1 . 1 14 14 LYS CA C 13 56.758 0.1 . 1 . . . . . 14 K CA . 50122 1 53 . 1 . 1 14 14 LYS CB C 13 32.540 0.1 . 1 . . . . . 14 K CB . 50122 1 54 . 1 . 1 14 14 LYS N N 15 121.138 0.1 . 1 . . . . . 14 K N . 50122 1 55 . 1 . 1 15 15 SER H H 1 7.993 0.01 . 1 . . . . . 15 S HN . 50122 1 56 . 1 . 1 15 15 SER CA C 13 58.694 0.1 . 1 . . . . . 15 S CA . 50122 1 57 . 1 . 1 15 15 SER CB C 13 63.335 0.1 . 1 . . . . . 15 S CB . 50122 1 58 . 1 . 1 15 15 SER N N 15 115.830 0.1 . 1 . . . . . 15 S N . 50122 1 59 . 1 . 1 16 16 PHE H H 1 8.021 0.01 . 1 . . . . . 16 F HN . 50122 1 60 . 1 . 1 16 16 PHE CA C 13 58.630 0.1 . 1 . . . . . 16 F CA . 50122 1 61 . 1 . 1 16 16 PHE CB C 13 39.103 0.1 . 1 . . . . . 16 F CB . 50122 1 62 . 1 . 1 16 16 PHE N N 15 122.004 0.1 . 1 . . . . . 16 F N . 50122 1 63 . 1 . 1 17 17 GLN H H 1 8.057 0.01 . 1 . . . . . 17 Q HN . 50122 1 64 . 1 . 1 17 17 GLN CA C 13 56.409 0.1 . 1 . . . . . 17 Q CA . 50122 1 65 . 1 . 1 17 17 GLN CB C 13 28.949 0.1 . 1 . . . . . 17 Q CB . 50122 1 66 . 1 . 1 17 17 GLN N N 15 120.831 0.1 . 1 . . . . . 17 Q N . 50122 1 67 . 1 . 1 18 18 GLN H H 1 8.060 0.01 . 1 . . . . . 18 Q HN . 50122 1 68 . 1 . 1 18 18 GLN CA C 13 56.346 0.1 . 1 . . . . . 18 Q CA . 50122 1 69 . 1 . 1 18 18 GLN CB C 13 28.950 0.1 . 1 . . . . . 18 Q CB . 50122 1 70 . 1 . 1 18 18 GLN N N 15 120.744 0.1 . 1 . . . . . 18 Q N . 50122 1 71 . 1 . 1 19 19 GLN H H 1 8.137 0.01 . 1 . . . . . 19 Q HN . 50122 1 72 . 1 . 1 19 19 GLN CA C 13 56.100 0.1 . 1 . . . . . 19 Q CA . 50122 1 73 . 1 . 1 19 19 GLN CB C 13 29.008 0.1 . 1 . . . . . 19 Q CB . 50122 1 74 . 1 . 1 19 19 GLN N N 15 120.692 0.1 . 1 . . . . . 19 Q N . 50122 1 75 . 1 . 1 20 20 GLN H H 1 8.144 0.01 . 1 . . . . . 20 Q HN . 50122 1 76 . 1 . 1 20 20 GLN N N 15 120.691 0.1 . 1 . . . . . 20 Q N . 50122 1 77 . 1 . 1 21 21 GLN H H 1 8.163 0.01 . 1 . . . . . 21 Q HN . 50122 1 78 . 1 . 1 21 21 GLN CA C 13 55.729 0.1 . 1 . . . . . 21 Q CA . 50122 1 79 . 1 . 1 21 21 GLN N N 15 120.948 0.1 . 1 . . . . . 21 Q N . 50122 1 80 . 1 . 1 22 22 GLN H H 1 8.230 0.01 . 1 . . . . . 22 Q HN . 50122 1 81 . 1 . 1 22 22 GLN CA C 13 55.563 0.1 . 1 . . . . . 22 Q CA . 50122 1 82 . 1 . 1 22 22 GLN CB C 13 29.220 0.1 . 1 . . . . . 22 Q CB . 50122 1 83 . 1 . 1 22 22 GLN N N 15 121.511 0.1 . 1 . . . . . 22 Q N . 50122 1 84 . 1 . 1 23 23 GLN H H 1 8.307 0.01 . 1 . . . . . 23 Q HN . 50122 1 85 . 1 . 1 23 23 GLN CA C 13 53.414 0.1 . 1 . . . . . 23 Q CA . 50122 1 86 . 1 . 1 23 23 GLN CB C 13 28.611 0.1 . 1 . . . . . 23 Q CB . 50122 1 87 . 1 . 1 23 23 GLN N N 15 123.029 0.1 . 1 . . . . . 23 Q N . 50122 1 88 . 1 . 1 35 35 GLN H H 1 8.292 0.01 . 1 . . . . . 35 Q HN . 50122 1 89 . 1 . 1 35 35 GLN CA C 13 55.179 0.1 . 1 . . . . . 35 Q CA . 50122 1 90 . 1 . 1 35 35 GLN CB C 13 29.454 0.1 . 1 . . . . . 35 Q CB . 50122 1 91 . 1 . 1 35 35 GLN N N 15 120.488 0.1 . 1 . . . . . 35 Q N . 50122 1 92 . 1 . 1 36 36 LEU H H 1 8.249 0.01 . 1 . . . . . 36 L HN . 50122 1 93 . 1 . 1 36 36 LEU CA C 13 52.838 0.1 . 1 . . . . . 36 L CA . 50122 1 94 . 1 . 1 36 36 LEU CB C 13 41.332 0.1 . 1 . . . . . 36 L CB . 50122 1 95 . 1 . 1 36 36 LEU N N 15 125.637 0.1 . 1 . . . . . 36 L N . 50122 1 96 . 1 . 1 37 37 PRO CA C 13 62.676 0.1 . 1 . . . . . 37 P CA . 50122 1 97 . 1 . 1 37 37 PRO CB C 13 31.799 0.1 . 1 . . . . . 37 P CB . 50122 1 98 . 1 . 1 38 38 GLN H H 1 8.372 0.01 . 1 . . . . . 38 Q HN . 50122 1 99 . 1 . 1 38 38 GLN CA C 13 53.194 0.1 . 1 . . . . . 38 Q CA . 50122 1 100 . 1 . 1 38 38 GLN N N 15 121.816 0.1 . 1 . . . . . 38 Q N . 50122 1 101 . 1 . 1 41 41 PRO CA C 13 62.698 0.1 . 1 . . . . . 41 P CA . 50122 1 102 . 1 . 1 41 41 PRO CB C 13 31.788 0.1 . 1 . . . . . 41 P CB . 50122 1 103 . 1 . 1 42 42 GLN H H 1 8.292 0.01 . 1 . . . . . 42 Q HN . 50122 1 104 . 1 . 1 42 42 GLN CA C 13 55.317 0.1 . 1 . . . . . 42 Q CA . 50122 1 105 . 1 . 1 42 42 GLN CB C 13 29.481 0.1 . 1 . . . . . 42 Q CB . 50122 1 106 . 1 . 1 42 42 GLN N N 15 120.491 0.1 . 1 . . . . . 42 Q N . 50122 1 107 . 1 . 1 43 43 ALA H H 1 8.258 0.01 . 1 . . . . . 43 A HN . 50122 1 108 . 1 . 1 43 43 ALA CA C 13 52.168 0.1 . 1 . . . . . 43 A CA . 50122 1 109 . 1 . 1 43 43 ALA CB C 13 19.041 0.1 . 1 . . . . . 43 A CB . 50122 1 110 . 1 . 1 43 43 ALA N N 15 125.921 0.1 . 1 . . . . . 43 A N . 50122 1 111 . 1 . 1 44 44 GLN H H 1 8.240 0.01 . 1 . . . . . 44 Q HN . 50122 1 112 . 1 . 1 44 44 GLN CA C 13 53.341 0.1 . 1 . . . . . 44 Q CA . 50122 1 113 . 1 . 1 44 44 GLN CB C 13 28.718 0.1 . 1 . . . . . 44 Q CB . 50122 1 114 . 1 . 1 44 44 GLN N N 15 120.881 0.1 . 1 . . . . . 44 Q N . 50122 1 115 . 1 . 1 45 45 PRO CA C 13 62.787 0.1 . 1 . . . . . 45 P CA . 50122 1 116 . 1 . 1 45 45 PRO CB C 13 31.953 0.1 . 1 . . . . . 45 P CB . 50122 1 117 . 1 . 1 46 46 LEU H H 1 8.199 0.01 . 1 . . . . . 46 L HN . 50122 1 118 . 1 . 1 46 46 LEU CA C 13 54.786 0.1 . 1 . . . . . 46 L CA . 50122 1 119 . 1 . 1 46 46 LEU CB C 13 42.014 0.1 . 1 . . . . . 46 L CB . 50122 1 120 . 1 . 1 46 46 LEU N N 15 122.475 0.1 . 1 . . . . . 46 L N . 50122 1 121 . 1 . 1 47 47 LEU H H 1 8.083 0.01 . 1 . . . . . 47 L HN . 50122 1 122 . 1 . 1 47 47 LEU CA C 13 52.504 0.1 . 1 . . . . . 47 L CA . 50122 1 123 . 1 . 1 47 47 LEU CB C 13 41.592 0.1 . 1 . . . . . 47 L CB . 50122 1 124 . 1 . 1 47 47 LEU N N 15 124.794 0.1 . 1 . . . . . 47 L N . 50122 1 125 . 1 . 1 48 48 PRO CA C 13 62.676 0.1 . 1 . . . . . 48 P CA . 50122 1 126 . 1 . 1 48 48 PRO CB C 13 31.799 0.1 . 1 . . . . . 48 P CB . 50122 1 127 . 1 . 1 49 49 GLN H H 1 8.320 0.01 . 1 . . . . . 49 Q HN . 50122 1 128 . 1 . 1 49 49 GLN CA C 13 53.194 0.1 . 1 . . . . . 49 Q CA . 50122 1 129 . 1 . 1 49 49 GLN CB C 13 28.817 0.1 . 1 . . . . . 49 Q CB . 50122 1 130 . 1 . 1 49 49 GLN N N 15 121.793 0.1 . 1 . . . . . 49 Q N . 50122 1 131 . 1 . 1 50 50 PRO CA C 13 62.676 0.1 . 1 . . . . . 50 P CA . 50122 1 132 . 1 . 1 50 50 PRO CB C 13 31.799 0.1 . 1 . . . . . 50 P CB . 50122 1 133 . 1 . 1 51 51 GLN H H 1 8.323 0.01 . 1 . . . . . 51 Q HN . 50122 1 134 . 1 . 1 51 51 GLN CA C 13 53.194 0.1 . 1 . . . . . 51 Q CA . 50122 1 135 . 1 . 1 51 51 GLN CB C 13 28.817 0.1 . 1 . . . . . 51 Q CB . 50122 1 136 . 1 . 1 51 51 GLN N N 15 121.778 0.1 . 1 . . . . . 51 Q N . 50122 1 137 . 1 . 1 61 61 PRO CA C 13 62.855 0.1 . 1 . . . . . 61 P CA . 50122 1 138 . 1 . 1 61 61 PRO CB C 13 31.950 0.1 . 1 . . . . . 61 P CB . 50122 1 139 . 1 . 1 62 62 GLY H H 1 8.099 0.01 . 1 . . . . . 62 G HN . 50122 1 140 . 1 . 1 62 62 GLY CA C 13 44.162 0.1 . 1 . . . . . 62 G CA . 50122 1 141 . 1 . 1 62 62 GLY N N 15 109.016 0.1 . 1 . . . . . 62 G N . 50122 1 142 . 1 . 1 63 63 PRO CA C 13 62.696 0.1 . 1 . . . . . 63 P CA . 50122 1 143 . 1 . 1 63 63 PRO CB C 13 31.950 0.1 . 1 . . . . . 63 P CB . 50122 1 144 . 1 . 1 64 64 ALA H H 1 8.268 0.01 . 1 . . . . . 64 A HN . 50122 1 145 . 1 . 1 64 64 ALA CA C 13 52.172 0.1 . 1 . . . . . 64 A CA . 50122 1 146 . 1 . 1 64 64 ALA CB C 13 18.856 0.1 . 1 . . . . . 64 A CB . 50122 1 147 . 1 . 1 64 64 ALA N N 15 124.423 0.1 . 1 . . . . . 64 A N . 50122 1 148 . 1 . 1 65 65 VAL H H 1 7.984 0.01 . 1 . . . . . 65 V HN . 50122 1 149 . 1 . 1 65 65 VAL CA C 13 61.798 0.1 . 1 . . . . . 65 V CA . 50122 1 150 . 1 . 1 65 65 VAL CB C 13 32.729 0.1 . 1 . . . . . 65 V CB . 50122 1 151 . 1 . 1 65 65 VAL N N 15 120.038 0.1 . 1 . . . . . 65 V N . 50122 1 152 . 1 . 1 66 66 ALA H H 1 8.245 0.01 . 1 . . . . . 66 A HN . 50122 1 153 . 1 . 1 66 66 ALA CA C 13 52.084 0.1 . 1 . . . . . 66 A CA . 50122 1 154 . 1 . 1 66 66 ALA CB C 13 19.105 0.1 . 1 . . . . . 66 A CB . 50122 1 155 . 1 . 1 66 66 ALA N N 15 128.116 0.1 . 1 . . . . . 66 A N . 50122 1 156 . 1 . 1 67 67 GLU H H 1 8.201 0.01 . 1 . . . . . 67 E HN . 50122 1 157 . 1 . 1 67 67 GLU CA C 13 55.927 0.1 . 1 . . . . . 67 E CA . 50122 1 158 . 1 . 1 67 67 GLU CB C 13 30.287 0.1 . 1 . . . . . 67 E CB . 50122 1 159 . 1 . 1 67 67 GLU N N 15 120.651 0.1 . 1 . . . . . 67 E N . 50122 1 160 . 1 . 1 68 68 GLU H H 1 8.305 0.01 . 1 . . . . . 68 E HN . 50122 1 161 . 1 . 1 68 68 GLU CA C 13 54.075 0.1 . 1 . . . . . 68 E CA . 50122 1 162 . 1 . 1 68 68 GLU N N 15 124.154 0.1 . 1 . . . . . 68 E N . 50122 1 163 . 1 . 1 69 69 PRO CA C 13 62.842 0.1 . 1 . . . . . 69 P CA . 50122 1 164 . 1 . 1 69 69 PRO CB C 13 31.886 0.1 . 1 . . . . . 69 P CB . 50122 1 165 . 1 . 1 70 70 LEU H H 1 8.139 0.01 . 1 . . . . . 70 L HN . 50122 1 166 . 1 . 1 70 70 LEU CA C 13 55.207 0.1 . 1 . . . . . 70 L CA . 50122 1 167 . 1 . 1 70 70 LEU CB C 13 42.067 0.1 . 1 . . . . . 70 L CB . 50122 1 168 . 1 . 1 70 70 LEU N N 15 121.502 0.1 . 1 . . . . . 70 L N . 50122 1 169 . 1 . 1 71 71 HIS H H 1 8.300 0.01 . 1 . . . . . 71 H HN . 50122 1 170 . 1 . 1 71 71 HIS CA C 13 54.755 0.1 . 1 . . . . . 71 H CA . 50122 1 171 . 1 . 1 71 71 HIS CB C 13 28.809 0.1 . 1 . . . . . 71 H CB . 50122 1 172 . 1 . 1 71 71 HIS N N 15 119.401 0.1 . 1 . . . . . 71 H N . 50122 1 173 . 1 . 1 72 72 ARG H H 1 8.298 0.01 . 1 . . . . . 72 R HN . 50122 1 174 . 1 . 1 72 72 ARG CA C 13 53.735 0.1 . 1 . . . . . 72 R CA . 50122 1 175 . 1 . 1 72 72 ARG CB C 13 29.794 0.1 . 1 . . . . . 72 R CB . 50122 1 176 . 1 . 1 72 72 ARG N N 15 125.174 0.1 . 1 . . . . . 72 R N . 50122 1 stop_ save_