data_18248 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 18248 _Entry.Title ; Assignments for the dually targeting peptide from Thr-tRNA synthetase ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2012-02-09 _Entry.Accession_date 2012-02-09 _Entry.Last_release_date 2015-06-01 _Entry.Original_release_date 2015-06-01 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.77 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _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.Entry_ID 1 Weihua Ye . . . 18248 2 Erika Spanning . . . 18248 3 Sofia Unnerstale . . . 18248 4 David Gotthold . . . 18248 5 Elzbieta Glaser . . . 18248 6 Lena Maler . . . 18248 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 18248 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 49 18248 '15N chemical shifts' 51 18248 '1H chemical shifts' 277 18248 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 3 . . 2015-06-01 2012-02-09 update author 'update entry citation' 18248 2 . . 2013-02-12 2012-02-09 update BMRB 'update entry citation' 18248 1 . . 2012-08-27 2012-02-09 original author 'original release' 18248 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 18248 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 22863398 _Citation.Full_citation . _Citation.Title ; NMR investigations of the dual targeting peptide of Thr-tRNA synthetase and its interaction with the mitochondrial Tom20 receptor in Arabidopsisthaliana. ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'FEBS J.' _Citation.Journal_name_full 'The FEBS journal' _Citation.Journal_volume 279 _Citation.Journal_issue 19 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 3738 _Citation.Page_last 3748 _Citation.Year 2012 _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.Entry_ID _Citation_author.Citation_ID 1 Weihua Ye . . . 18248 1 2 Erika Spanning . . . 18248 1 3 Sofia Unnerstale . . . 18248 1 4 David Gotthold . . . 18248 1 5 Elzbieta Glaser . . . 18248 1 6 Lena Maler . . . 18248 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 18248 _Assembly.ID 1 _Assembly.Name ThrRS-dTP(2-60) _Assembly.BMRB_code . _Assembly.Number_of_components 59 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass 6600 _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 ThrRS-dTP 1 $ThrRS-dTP(2-60) A . yes 'intrinsically disordered' no no . . . 18248 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_ThrRS-dTP(2-60) _Entity.Sf_category entity _Entity.Sf_framecode ThrRS-dTP(2-60) _Entity.Entry_ID 18248 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name ThrRS-dTP(2-60) _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 ; ASSHSLLFSSSFLSKPSSFT SSLRRFVYLPTRQFWPRQRH GFSTVFAVATEPAISSSGP ; _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 59 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID . _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 2015-11-25 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 no GB AEC05873 . "putative threonyl-tRNA synthetase / threonine--tRNA ligase [Arabidopsis thaliana]" . . . . . 100.00 650 100.00 100.00 7.24e-32 . . . . 18248 1 2 no REF NP_671778 . "putative threonyl-tRNA synthetase / threonine--tRNA ligase [Arabidopsis thaliana]" . . . . . 100.00 650 100.00 100.00 7.24e-32 . . . . 18248 1 3 no SP F4IFC5 . "RecName: Full=Threonine--tRNA ligase, chloroplastic/mitochondrial 2; AltName: Full=Protein EMBRYO DEFECTIVE 2761; AltName: Full" . . . . . 100.00 650 100.00 100.00 7.24e-32 . . . . 18248 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 2 ALA . 18248 1 2 3 SER . 18248 1 3 4 SER . 18248 1 4 5 HIS . 18248 1 5 6 SER . 18248 1 6 7 LEU . 18248 1 7 8 LEU . 18248 1 8 9 PHE . 18248 1 9 10 SER . 18248 1 10 11 SER . 18248 1 11 12 SER . 18248 1 12 13 PHE . 18248 1 13 14 LEU . 18248 1 14 15 SER . 18248 1 15 16 LYS . 18248 1 16 17 PRO . 18248 1 17 18 SER . 18248 1 18 19 SER . 18248 1 19 20 PHE . 18248 1 20 21 THR . 18248 1 21 22 SER . 18248 1 22 23 SER . 18248 1 23 24 LEU . 18248 1 24 25 ARG . 18248 1 25 26 ARG . 18248 1 26 27 PHE . 18248 1 27 28 VAL . 18248 1 28 29 TYR . 18248 1 29 30 LEU . 18248 1 30 31 PRO . 18248 1 31 32 THR . 18248 1 32 33 ARG . 18248 1 33 34 GLN . 18248 1 34 35 PHE . 18248 1 35 36 TRP . 18248 1 36 37 PRO . 18248 1 37 38 ARG . 18248 1 38 39 GLN . 18248 1 39 40 ARG . 18248 1 40 41 HIS . 18248 1 41 42 GLY . 18248 1 42 43 PHE . 18248 1 43 44 SER . 18248 1 44 45 THR . 18248 1 45 46 VAL . 18248 1 46 47 PHE . 18248 1 47 48 ALA . 18248 1 48 49 VAL . 18248 1 49 50 ALA . 18248 1 50 51 THR . 18248 1 51 52 GLU . 18248 1 52 53 PRO . 18248 1 53 54 ALA . 18248 1 54 55 ILE . 18248 1 55 56 SER . 18248 1 56 57 SER . 18248 1 57 58 SER . 18248 1 58 59 GLY . 18248 1 59 60 PRO . 18248 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 18248 1 . SER 2 2 18248 1 . SER 3 3 18248 1 . HIS 4 4 18248 1 . SER 5 5 18248 1 . LEU 6 6 18248 1 . LEU 7 7 18248 1 . PHE 8 8 18248 1 . SER 9 9 18248 1 . SER 10 10 18248 1 . SER 11 11 18248 1 . PHE 12 12 18248 1 . LEU 13 13 18248 1 . SER 14 14 18248 1 . LYS 15 15 18248 1 . PRO 16 16 18248 1 . SER 17 17 18248 1 . SER 18 18 18248 1 . PHE 19 19 18248 1 . THR 20 20 18248 1 . SER 21 21 18248 1 . SER 22 22 18248 1 . LEU 23 23 18248 1 . ARG 24 24 18248 1 . ARG 25 25 18248 1 . PHE 26 26 18248 1 . VAL 27 27 18248 1 . TYR 28 28 18248 1 . LEU 29 29 18248 1 . PRO 30 30 18248 1 . THR 31 31 18248 1 . ARG 32 32 18248 1 . GLN 33 33 18248 1 . PHE 34 34 18248 1 . TRP 35 35 18248 1 . PRO 36 36 18248 1 . ARG 37 37 18248 1 . GLN 38 38 18248 1 . ARG 39 39 18248 1 . HIS 40 40 18248 1 . GLY 41 41 18248 1 . PHE 42 42 18248 1 . SER 43 43 18248 1 . THR 44 44 18248 1 . VAL 45 45 18248 1 . PHE 46 46 18248 1 . ALA 47 47 18248 1 . VAL 48 48 18248 1 . ALA 49 49 18248 1 . THR 50 50 18248 1 . GLU 51 51 18248 1 . PRO 52 52 18248 1 . ALA 53 53 18248 1 . ILE 54 54 18248 1 . SER 55 55 18248 1 . SER 56 56 18248 1 . SER 57 57 18248 1 . GLY 58 58 18248 1 . PRO 59 59 18248 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 18248 _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 $ThrRS-dTP(2-60) . 3702 organism . 'Arabidopsis thaliana' 'Thale cress' . . Eukaryota Viridiplantae Arabidopsis thaliana . . . . . . . . . . . . . 18248 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 18248 _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 $ThrRS-dTP(2-60) . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . 'Glutathione S-transferas Gene Fusion Vector' . . pGEX-6p-2 . . . 18248 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 18248 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details ThrRS-dTP(2-60) _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 ThrRS-dTP(2-60) [U-15N] . . 1 $ThrRS-dTP(2-60) . . . 80 100 uM . . . . 18248 1 2 D2O '[U-100% 2H]' . . . . . . 10 . . % . . . . 18248 1 3 'sodium phosphate' 'natural abundance' . . . . . . 50 . . mM . . . . 18248 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 18248 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details ThrRS-dTP(2-60) _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 ThrRS-dTP(2-60) '[U-13C; U-15N]' . . 1 $ThrRS-dTP(2-60) . . . 80 100 uM . . . . 18248 2 2 D2O '[U-100% 2H]' . . . . . . 10 . . % . . . . 18248 2 3 'sodium phosphate' 'natural abundance' . . . . . . 50 . . mM . . . . 18248 2 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 18248 _Sample_condition_list.ID 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 pH 6.0 . pH 18248 1 temperature 298 . K 18248 1 stop_ save_ save_sample_conditions_2 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_2 _Sample_condition_list.Entry_ID 18248 _Sample_condition_list.ID 2 _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 pH 6.0 . pH 18248 2 temperature 298 . K 18248 2 stop_ save_ ############################ # Computer software used # ############################ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 18248 _Software.ID 1 _Software.Name SPARKY _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 18248 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 18248 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 18248 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 18248 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 18248 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker Avance . 600 . . . 18248 1 2 spectrometer_2 Bruker Avance . 700 . . . 18248 1 stop_ save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID 18248 _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 . . . . . . . . . . . . . . . . . . . . . 18248 1 2 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 18248 1 3 '3D 1H-15N TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 18248 1 4 HNCA no . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . . . . . . . . . . . . . . . . . . . 18248 1 5 HN(CO)CA no . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . . . . . . . . . . . . . . . . . . . 18248 1 stop_ save_ save_NMR_spectrometer_expt _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spectrometer_expt _NMR_spec_expt.Entry_ID 18248 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name . _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID 1 _NMR_spec_expt.Software_label $SPARKY _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . 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 18248 _Chem_shift_reference.ID 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.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 TMS 'methyl protons' . . . . ppm 0 external direct 1 . . . . . . . . . 18248 1 N 15 TMS 'methyl protons' . . . . ppm 0 na indirect 0.10132912 . . . . . . . . . 18248 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 18248 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 18248 1 2 '3D 1H-15N NOESY' . . . 18248 1 3 '3D 1H-15N TOCSY' . . . 18248 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_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.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 2 2 SER H H 1 8.27 0.01 . 5 . . . . 3 SER H . 18248 1 2 . 1 1 2 2 SER HA H 1 4.35 0.01 . 5 . . . . 3 SER HA . 18248 1 3 . 1 1 2 2 SER HB2 H 1 3.79 0.01 . 5 . . . . 3 SER HB2 . 18248 1 4 . 1 1 2 2 SER HB3 H 1 3.79 0.01 . 5 . . . . 3 SER HB3 . 18248 1 5 . 1 1 2 2 SER N N 15 117.87 0.05 . 5 . . . . 3 SER N . 18248 1 6 . 1 1 3 3 SER H H 1 8.20 0.01 . 5 . . . . 4 SER H . 18248 1 7 . 1 1 3 3 SER HA H 1 4.32 0.01 . 5 . . . . 4 SER HA . 18248 1 8 . 1 1 3 3 SER N N 15 117.54 0.05 . 5 . . . . 4 SER N . 18248 1 9 . 1 1 5 5 SER H H 1 8.27 0.01 . 1 . . . . 6 SER H . 18248 1 10 . 1 1 5 5 SER HA H 1 4.40 0.01 . 1 . . . . 6 SER HA . 18248 1 11 . 1 1 5 5 SER HB2 H 1 3.79 0.01 . 1 . . . . 6 SER HB2 . 18248 1 12 . 1 1 5 5 SER HB3 H 1 3.79 0.01 . 1 . . . . 6 SER HB3 . 18248 1 13 . 1 1 5 5 SER CA C 13 58.56 0.2 . 1 . . . . 6 SER CA . 18248 1 14 . 1 1 5 5 SER N N 15 117.44 0.05 . 1 . . . . 6 SER N . 18248 1 15 . 1 1 6 6 LEU H H 1 8.28 0.01 . 1 . . . . 7 LEU H . 18248 1 16 . 1 1 6 6 LEU HA H 1 4.26 0.01 . 1 . . . . 7 LEU HA . 18248 1 17 . 1 1 6 6 LEU HB2 H 1 1.51 0.01 . 1 . . . . 7 LEU HB2 . 18248 1 18 . 1 1 6 6 LEU HB3 H 1 1.51 0.01 . 1 . . . . 7 LEU HB3 . 18248 1 19 . 1 1 6 6 LEU HD11 H 1 0.81 0.01 . 1 . . . . 7 LEU HD11 . 18248 1 20 . 1 1 6 6 LEU HD12 H 1 0.81 0.01 . 1 . . . . 7 LEU HD12 . 18248 1 21 . 1 1 6 6 LEU HD13 H 1 0.81 0.01 . 1 . . . . 7 LEU HD13 . 18248 1 22 . 1 1 6 6 LEU HD21 H 1 0.81 0.01 . 1 . . . . 7 LEU HD21 . 18248 1 23 . 1 1 6 6 LEU HD22 H 1 0.81 0.01 . 1 . . . . 7 LEU HD22 . 18248 1 24 . 1 1 6 6 LEU HD23 H 1 0.81 0.01 . 1 . . . . 7 LEU HD23 . 18248 1 25 . 1 1 6 6 LEU CA C 13 55.20 0.2 . 1 . . . . 7 LEU CA . 18248 1 26 . 1 1 6 6 LEU N N 15 124.45 0.05 . 1 . . . . 7 LEU N . 18248 1 27 . 1 1 7 7 LEU H H 1 7.98 0.01 . 1 . . . . 8 LEU H . 18248 1 28 . 1 1 7 7 LEU HA H 1 4.17 0.01 . 1 . . . . 8 LEU HA . 18248 1 29 . 1 1 7 7 LEU HB2 H 1 1.4 0.01 . 1 . . . . 8 LEU HB2 . 18248 1 30 . 1 1 7 7 LEU HB3 H 1 1.4 0.01 . 1 . . . . 8 LEU HB3 . 18248 1 31 . 1 1 7 7 LEU HD11 H 1 0.75 0.01 . 1 . . . . 8 LEU HD11 . 18248 1 32 . 1 1 7 7 LEU HD12 H 1 0.75 0.01 . 1 . . . . 8 LEU HD12 . 18248 1 33 . 1 1 7 7 LEU HD13 H 1 0.75 0.01 . 1 . . . . 8 LEU HD13 . 18248 1 34 . 1 1 7 7 LEU HD21 H 1 0.75 0.01 . 1 . . . . 8 LEU HD21 . 18248 1 35 . 1 1 7 7 LEU HD22 H 1 0.75 0.01 . 1 . . . . 8 LEU HD22 . 18248 1 36 . 1 1 7 7 LEU HD23 H 1 0.75 0.01 . 1 . . . . 8 LEU HD23 . 18248 1 37 . 1 1 7 7 LEU CA C 13 55.30 0.2 . 1 . . . . 8 LEU CA . 18248 1 38 . 1 1 7 7 LEU N N 15 122.14 0.05 . 1 . . . . 8 LEU N . 18248 1 39 . 1 1 8 8 PHE H H 1 8.15 0.01 . 1 . . . . 9 PHE H . 18248 1 40 . 1 1 8 8 PHE HA H 1 4.53 0.01 . 1 . . . . 9 PHE HA . 18248 1 41 . 1 1 8 8 PHE HB2 H 1 2.89 0.01 . 1 . . . . 9 PHE HB2 . 18248 1 42 . 1 1 8 8 PHE HB3 H 1 2.89 0.01 . 1 . . . . 9 PHE HB3 . 18248 1 43 . 1 1 8 8 PHE CA C 13 57.75 0.2 . 1 . . . . 9 PHE CA . 18248 1 44 . 1 1 8 8 PHE N N 15 121.50 0.05 . 1 . . . . 9 PHE N . 18248 1 45 . 1 1 9 9 SER H H 1 8.06 0.01 . 1 . . . . 10 SER H . 18248 1 46 . 1 1 9 9 SER HA H 1 4.34 0.01 . 1 . . . . 10 SER HA . 18248 1 47 . 1 1 9 9 SER HB2 H 1 3.75 0.01 . 1 . . . . 10 SER HB2 . 18248 1 48 . 1 1 9 9 SER HB3 H 1 3.75 0.01 . 1 . . . . 10 SER HB3 . 18248 1 49 . 1 1 9 9 SER CA C 13 58.32 0.2 . 1 . . . . 10 SER CA . 18248 1 50 . 1 1 9 9 SER N N 15 116.95 0.05 . 1 . . . . 10 SER N . 18248 1 51 . 1 1 10 10 SER H H 1 8.24 0.01 . 5 . . . . 11 SER H . 18248 1 52 . 1 1 10 10 SER HA H 1 4.34 0.01 . 5 . . . . 11 SER HA . 18248 1 53 . 1 1 10 10 SER HB2 H 1 3.75 0.01 . 5 . . . . 11 SER HB2 . 18248 1 54 . 1 1 10 10 SER HB3 H 1 3.75 0.01 . 5 . . . . 11 SER HB3 . 18248 1 55 . 1 1 10 10 SER N N 15 116.81 0.05 . 5 . . . . 11 SER N . 18248 1 56 . 1 1 11 11 SER H H 1 8.36 0.01 . 5 . . . . 12 SER H . 18248 1 57 . 1 1 11 11 SER HA H 1 4.32 0.01 . 5 . . . . 12 SER HA . 18248 1 58 . 1 1 11 11 SER HB2 H 1 3.78 0.01 . 5 . . . . 12 SER HB2 . 18248 1 59 . 1 1 11 11 SER HB3 H 1 3.78 0.01 . 5 . . . . 12 SER HB3 . 18248 1 60 . 1 1 11 11 SER CA C 13 58.51 0.2 . 1 . . . . 12 SER CA . 18248 1 61 . 1 1 11 11 SER N N 15 116.02 0.05 . 5 . . . . 12 SER N . 18248 1 62 . 1 1 12 12 PHE H H 1 8.12 0.01 . 1 . . . . 13 PHE H . 18248 1 63 . 1 1 12 12 PHE HA H 1 4.51 0.01 . 1 . . . . 13 PHE HA . 18248 1 64 . 1 1 12 12 PHE HB2 H 1 2.92 0.01 . 2 . . . . 13 PHE HB2 . 18248 1 65 . 1 1 12 12 PHE HB3 H 1 3.03 0.01 . 2 . . . . 13 PHE HB3 . 18248 1 66 . 1 1 12 12 PHE CA C 13 58.10 0.2 . 1 . . . . 13 PHE CA . 18248 1 67 . 1 1 12 12 PHE N N 15 122.03 0.05 . 1 . . . . 13 PHE N . 18248 1 68 . 1 1 13 13 LEU H H 1 7.90 0.01 . 1 . . . . 14 LEU H . 18248 1 69 . 1 1 13 13 LEU HA H 1 4.24 0.01 . 1 . . . . 14 LEU HA . 18248 1 70 . 1 1 13 13 LEU HB2 H 1 1.50 0.01 . 1 . . . . 14 LEU HB2 . 18248 1 71 . 1 1 13 13 LEU HB3 H 1 1.50 0.01 . 1 . . . . 14 LEU HB3 . 18248 1 72 . 1 1 13 13 LEU HD11 H 1 0.78 0.01 . 1 . . . . 14 LEU HD11 . 18248 1 73 . 1 1 13 13 LEU HD12 H 1 0.78 0.01 . 1 . . . . 14 LEU HD12 . 18248 1 74 . 1 1 13 13 LEU HD13 H 1 0.78 0.01 . 1 . . . . 14 LEU HD13 . 18248 1 75 . 1 1 13 13 LEU HD21 H 1 0.78 0.01 . 1 . . . . 14 LEU HD21 . 18248 1 76 . 1 1 13 13 LEU HD22 H 1 0.78 0.01 . 1 . . . . 14 LEU HD22 . 18248 1 77 . 1 1 13 13 LEU HD23 H 1 0.78 0.01 . 1 . . . . 14 LEU HD23 . 18248 1 78 . 1 1 13 13 LEU CA C 13 55.14 0.2 . 1 . . . . 14 LEU CA . 18248 1 79 . 1 1 13 13 LEU N N 15 122.70 0.05 . 1 . . . . 14 LEU N . 18248 1 80 . 1 1 14 14 SER H H 1 8.03 0.01 . 1 . . . . 15 SER H . 18248 1 81 . 1 1 14 14 SER HA H 1 4.31 0.01 . 1 . . . . 15 SER HA . 18248 1 82 . 1 1 14 14 SER HB2 H 1 3.76 0.01 . 1 . . . . 15 SER HB2 . 18248 1 83 . 1 1 14 14 SER HB3 H 1 3.76 0.01 . 1 . . . . 15 SER HB3 . 18248 1 84 . 1 1 14 14 SER CA C 13 58.34 0.2 . 1 . . . . 15 SER CA . 18248 1 85 . 1 1 14 14 SER N N 15 116.47 0.05 . 1 . . . . 15 SER N . 18248 1 86 . 1 1 15 15 LYS H H 1 8.13 0.01 . 1 . . . . 16 LYS H . 18248 1 87 . 1 1 15 15 LYS HA H 1 4.53 0.01 . 1 . . . . 16 LYS HA . 18248 1 88 . 1 1 15 15 LYS HB2 H 1 1.64 0.01 . 1 . . . . 16 LYS HB2 . 18248 1 89 . 1 1 15 15 LYS HB3 H 1 1.64 0.01 . 1 . . . . 16 LYS HB3 . 18248 1 90 . 1 1 15 15 LYS HG2 H 1 1.35 0.01 . 1 . . . . 16 LYS HG2 . 18248 1 91 . 1 1 15 15 LYS HG3 H 1 1.35 0.01 . 1 . . . . 16 LYS HG3 . 18248 1 92 . 1 1 15 15 LYS CA C 13 57.40 0.2 . 1 . . . . 16 LYS CA . 18248 1 93 . 1 1 15 15 LYS N N 15 123.89 0.05 . 1 . . . . 16 LYS N . 18248 1 94 . 1 1 17 17 SER H H 1 8.42 0.01 . 5 . . . . 18 SER H . 18248 1 95 . 1 1 17 17 SER HA H 1 4.35 0.01 . 5 . . . . 18 SER HA . 18248 1 96 . 1 1 17 17 SER HB2 H 1 3.77 0.01 . 5 . . . . 18 SER HB2 . 18248 1 97 . 1 1 17 17 SER HB3 H 1 3.77 0.01 . 5 . . . . 18 SER HB3 . 18248 1 98 . 1 1 17 17 SER N N 15 117.97 0.05 . 5 . . . . 18 SER N . 18248 1 99 . 1 1 19 19 PHE H H 1 8.00 0.01 . 1 . . . . 20 PHE H . 18248 1 100 . 1 1 19 19 PHE HA H 1 4.52 0.01 . 1 . . . . 20 PHE HA . 18248 1 101 . 1 1 19 19 PHE HB2 H 1 3.05 0.01 . 2 . . . . 20 PHE HB2 . 18248 1 102 . 1 1 19 19 PHE HB3 H 1 2.94 0.01 . 2 . . . . 20 PHE HB3 . 18248 1 103 . 1 1 19 19 PHE CA C 13 58.15 0.2 . 1 . . . . 20 PHE CA . 18248 1 104 . 1 1 19 19 PHE N N 15 121.69 0.05 . 1 . . . . 20 PHE N . 18248 1 105 . 1 1 20 20 THR H H 1 7.99 0.01 . 1 . . . . 21 THR H . 18248 1 106 . 1 1 20 20 THR HA H 1 4.24 0.01 . 1 . . . . 21 THR HA . 18248 1 107 . 1 1 20 20 THR HB H 1 4.10 0.01 . 1 . . . . 21 THR HB . 18248 1 108 . 1 1 20 20 THR HG21 H 1 1.12 0.01 . 1 . . . . 21 THR HG21 . 18248 1 109 . 1 1 20 20 THR HG22 H 1 1.12 0.01 . 1 . . . . 21 THR HG22 . 18248 1 110 . 1 1 20 20 THR HG23 H 1 1.12 0.01 . 1 . . . . 21 THR HG23 . 18248 1 111 . 1 1 20 20 THR CA C 13 61.68 0.2 . 1 . . . . 21 THR CA . 18248 1 112 . 1 1 20 20 THR N N 15 113.63 0.05 . 1 . . . . 21 THR N . 18248 1 113 . 1 1 21 21 SER H H 1 8.13 0.01 . 1 . . . . 22 SER H . 18248 1 114 . 1 1 21 21 SER HA H 1 4.30 0.01 . 1 . . . . 22 SER HA . 18248 1 115 . 1 1 21 21 SER HB2 H 1 3.82 0.01 . 1 . . . . 22 SER HB2 . 18248 1 116 . 1 1 21 21 SER HB3 H 1 3.82 0.01 . 1 . . . . 22 SER HB3 . 18248 1 117 . 1 1 21 21 SER CA C 13 58.97 0.2 . 1 . . . . 22 SER CA . 18248 1 118 . 1 1 21 21 SER N N 15 114.74 0.05 . 1 . . . . 22 SER N . 18248 1 119 . 1 1 22 22 SER H H 1 8.17 0.01 . 5 . . . . 23 SER H . 18248 1 120 . 1 1 22 22 SER HA H 1 4.33 0.01 . 5 . . . . 23 SER HA . 18248 1 121 . 1 1 22 22 SER HB2 H 1 3.73 0.01 . 5 . . . . 23 SER HB2 . 18248 1 122 . 1 1 22 22 SER HB3 H 1 3.73 0.01 . 5 . . . . 23 SER HB3 . 18248 1 123 . 1 1 22 22 SER CA C 13 58.85 0.2 . 1 . . . . 23 SER CA . 18248 1 124 . 1 1 22 22 SER N N 15 117.57 0.05 . 5 . . . . 23 SER N . 18248 1 125 . 1 1 23 23 LEU H H 1 7.95 0.01 . 1 . . . . 24 LEU H . 18248 1 126 . 1 1 23 23 LEU HA H 1 4.23 0.01 . 1 . . . . 24 LEU HA . 18248 1 127 . 1 1 23 23 LEU HB2 H 1 1.53 0.01 . 1 . . . . 24 LEU HB2 . 18248 1 128 . 1 1 23 23 LEU HB3 H 1 1.53 0.01 . 1 . . . . 24 LEU HB3 . 18248 1 129 . 1 1 23 23 LEU HD11 H 1 0.80 0.01 . 1 . . . . 24 LEU HD11 . 18248 1 130 . 1 1 23 23 LEU HD12 H 1 0.80 0.01 . 1 . . . . 24 LEU HD12 . 18248 1 131 . 1 1 23 23 LEU HD13 H 1 0.80 0.01 . 1 . . . . 24 LEU HD13 . 18248 1 132 . 1 1 23 23 LEU HD21 H 1 0.80 0.01 . 1 . . . . 24 LEU HD21 . 18248 1 133 . 1 1 23 23 LEU HD22 H 1 0.80 0.01 . 1 . . . . 24 LEU HD22 . 18248 1 134 . 1 1 23 23 LEU HD23 H 1 0.80 0.01 . 1 . . . . 24 LEU HD23 . 18248 1 135 . 1 1 23 23 LEU CA C 13 55.63 0.2 . 1 . . . . 24 LEU CA . 18248 1 136 . 1 1 23 23 LEU N N 15 123.27 0.05 . 1 . . . . 24 LEU N . 18248 1 137 . 1 1 24 24 ARG H H 1 8.06 0.01 . 1 . . . . 25 ARG H . 18248 1 138 . 1 1 24 24 ARG HA H 1 4.18 0.01 . 1 . . . . 25 ARG HA . 18248 1 139 . 1 1 24 24 ARG HB2 H 1 1.64 0.01 . 1 . . . . 25 ARG HB2 . 18248 1 140 . 1 1 24 24 ARG HB3 H 1 1.64 0.01 . 1 . . . . 25 ARG HB3 . 18248 1 141 . 1 1 24 24 ARG HG2 H 1 1.43 0.01 . 1 . . . . 25 ARG HG2 . 18248 1 142 . 1 1 24 24 ARG HG3 H 1 1.43 0.01 . 1 . . . . 25 ARG HG3 . 18248 1 143 . 1 1 24 24 ARG CA C 13 56.09 0.2 . 1 . . . . 25 ARG CA . 18248 1 144 . 1 1 24 24 ARG N N 15 121.31 0.05 . 1 . . . . 25 ARG N . 18248 1 145 . 1 1 25 25 ARG H H 1 8.16 0.01 . 1 . . . . 26 ARG H . 18248 1 146 . 1 1 25 25 ARG HA H 1 4.08 0.01 . 1 . . . . 26 ARG HA . 18248 1 147 . 1 1 25 25 ARG HB2 H 1 1.58 0.01 . 1 . . . . 26 ARG HB2 . 18248 1 148 . 1 1 25 25 ARG HB3 H 1 1.58 0.01 . 1 . . . . 26 ARG HB3 . 18248 1 149 . 1 1 25 25 ARG HG2 H 1 1.35 0.01 . 1 . . . . 26 ARG HG2 . 18248 1 150 . 1 1 25 25 ARG HG3 H 1 1.35 0.01 . 1 . . . . 26 ARG HG3 . 18248 1 151 . 1 1 25 25 ARG CA C 13 56.11 0.2 . 1 . . . . 26 ARG CA . 18248 1 152 . 1 1 25 25 ARG N N 15 122.88 0.05 . 1 . . . . 26 ARG N . 18248 1 153 . 1 1 26 26 PHE H H 1 8.00 0.01 . 1 . . . . 27 PHE H . 18248 1 154 . 1 1 26 26 PHE HA H 1 4.51 0.01 . 1 . . . . 27 PHE HA . 18248 1 155 . 1 1 26 26 PHE HB2 H 1 2.85 0.01 . 1 . . . . 27 PHE HB2 . 18248 1 156 . 1 1 26 26 PHE HB3 H 1 2.85 0.01 . 1 . . . . 27 PHE HB3 . 18248 1 157 . 1 1 26 26 PHE CA C 13 57.41 0.2 . 1 . . . . 27 PHE CA . 18248 1 158 . 1 1 26 26 PHE N N 15 120.91 0.05 . 1 . . . . 27 PHE N . 18248 1 159 . 1 1 27 27 VAL H H 1 7.86 0.01 . 1 . . . . 28 VAL H . 18248 1 160 . 1 1 27 27 VAL HA H 1 3.95 0.01 . 1 . . . . 28 VAL HA . 18248 1 161 . 1 1 27 27 VAL HB H 1 1.82 0.01 . 1 . . . . 28 VAL HB . 18248 1 162 . 1 1 27 27 VAL HG11 H 1 0.74 0.01 . 1 . . . . 28 VAL HG11 . 18248 1 163 . 1 1 27 27 VAL HG12 H 1 0.74 0.01 . 1 . . . . 28 VAL HG12 . 18248 1 164 . 1 1 27 27 VAL HG13 H 1 0.74 0.01 . 1 . . . . 28 VAL HG13 . 18248 1 165 . 1 1 27 27 VAL HG21 H 1 0.74 0.01 . 1 . . . . 28 VAL HG21 . 18248 1 166 . 1 1 27 27 VAL HG22 H 1 0.74 0.01 . 1 . . . . 28 VAL HG22 . 18248 1 167 . 1 1 27 27 VAL HG23 H 1 0.74 0.01 . 1 . . . . 28 VAL HG23 . 18248 1 168 . 1 1 27 27 VAL CA C 13 62.08 0.2 . 1 . . . . 28 VAL CA . 18248 1 169 . 1 1 27 27 VAL N N 15 122.40 0.05 . 1 . . . . 28 VAL N . 18248 1 170 . 1 1 28 28 TYR H H 1 8.19 0.01 . 1 . . . . 29 TYR H . 18248 1 171 . 1 1 28 28 TYR HA H 1 4.48 0.01 . 1 . . . . 29 TYR HA . 18248 1 172 . 1 1 28 28 TYR HB2 H 1 2.85 0.01 . 1 . . . . 29 TYR HB2 . 18248 1 173 . 1 1 28 28 TYR HB3 H 1 2.85 0.01 . 1 . . . . 29 TYR HB3 . 18248 1 174 . 1 1 28 28 TYR CA C 13 57.60 0.2 . 1 . . . . 29 TYR CA . 18248 1 175 . 1 1 28 28 TYR N N 15 124.70 0.05 . 1 . . . . 29 TYR N . 18248 1 176 . 1 1 29 29 LEU H H 1 8.03 0.01 . 1 . . . . 30 LEU H . 18248 1 177 . 1 1 29 29 LEU HA H 1 4.51 0.01 . 1 . . . . 30 LEU HA . 18248 1 178 . 1 1 29 29 LEU HB2 H 1 1.43 0.01 . 1 . . . . 30 LEU HB2 . 18248 1 179 . 1 1 29 29 LEU HB3 H 1 1.43 0.01 . 1 . . . . 30 LEU HB3 . 18248 1 180 . 1 1 29 29 LEU HD11 H 1 0.79 0.01 . 1 . . . . 30 LEU HD11 . 18248 1 181 . 1 1 29 29 LEU HD12 H 1 0.79 0.01 . 1 . . . . 30 LEU HD12 . 18248 1 182 . 1 1 29 29 LEU HD13 H 1 0.79 0.01 . 1 . . . . 30 LEU HD13 . 18248 1 183 . 1 1 29 29 LEU HD21 H 1 0.79 0.01 . 1 . . . . 30 LEU HD21 . 18248 1 184 . 1 1 29 29 LEU HD22 H 1 0.79 0.01 . 1 . . . . 30 LEU HD22 . 18248 1 185 . 1 1 29 29 LEU HD23 H 1 0.79 0.01 . 1 . . . . 30 LEU HD23 . 18248 1 186 . 1 1 29 29 LEU CA C 13 52.49 0.2 . 1 . . . . 30 LEU CA . 18248 1 187 . 1 1 29 29 LEU N N 15 126.58 0.05 . 1 . . . . 30 LEU N . 18248 1 188 . 1 1 30 30 PRO HA H 1 4.31 0.01 . 1 . . . . 31 PRO HA . 18248 1 189 . 1 1 30 30 PRO HB2 H 1 1.87 0.01 . 4 . . . . 31 PRO HB2 . 18248 1 190 . 1 1 30 30 PRO CA C 13 63.20 0.2 . 1 . . . . 31 PRO CA . 18248 1 191 . 1 1 31 31 THR H H 1 8.00 0.01 . 1 . . . . 32 THR H . 18248 1 192 . 1 1 31 31 THR HA H 1 4.25 0.01 . 1 . . . . 32 THR HA . 18248 1 193 . 1 1 31 31 THR HB H 1 4.12 0.01 . 1 . . . . 32 THR HB . 18248 1 194 . 1 1 31 31 THR HG21 H 1 1.12 0.01 . 1 . . . . 32 THR HG21 . 18248 1 195 . 1 1 31 31 THR HG22 H 1 1.12 0.01 . 1 . . . . 32 THR HG22 . 18248 1 196 . 1 1 31 31 THR HG23 H 1 1.12 0.01 . 1 . . . . 32 THR HG23 . 18248 1 197 . 1 1 31 31 THR CA C 13 61.98 0.2 . 1 . . . . 32 THR CA . 18248 1 198 . 1 1 31 31 THR N N 15 113.85 0.05 . 1 . . . . 32 THR N . 18248 1 199 . 1 1 32 32 ARG H H 1 8.05 0.01 . 1 . . . . 33 ARG H . 18248 1 200 . 1 1 32 32 ARG HA H 1 4.17 0.01 . 1 . . . . 33 ARG HA . 18248 1 201 . 1 1 32 32 ARG HB2 H 1 1.64 0.01 . 1 . . . . 33 ARG HB2 . 18248 1 202 . 1 1 32 32 ARG HB3 H 1 1.64 0.01 . 1 . . . . 33 ARG HB3 . 18248 1 203 . 1 1 32 32 ARG HG2 H 1 1.48 0.01 . 1 . . . . 33 ARG HG2 . 18248 1 204 . 1 1 32 32 ARG HG3 H 1 1.48 0.01 . 1 . . . . 33 ARG HG3 . 18248 1 205 . 1 1 32 32 ARG CA C 13 56.09 0.2 . 1 . . . . 33 ARG CA . 18248 1 206 . 1 1 32 32 ARG N N 15 121.68 0.05 . 1 . . . . 33 ARG N . 18248 1 207 . 1 1 33 33 GLN H H 1 8.25 0.01 . 1 . . . . 34 GLN H . 18248 1 208 . 1 1 33 33 GLN HA H 1 4.23 0.01 . 1 . . . . 34 GLN HA . 18248 1 209 . 1 1 33 33 GLN HB2 H 1 1.91 0.01 . 1 . . . . 34 GLN HB2 . 18248 1 210 . 1 1 33 33 GLN HB3 H 1 1.91 0.01 . 1 . . . . 34 GLN HB3 . 18248 1 211 . 1 1 33 33 GLN HG2 H 1 2.24 0.01 . 1 . . . . 34 GLN HG2 . 18248 1 212 . 1 1 33 33 GLN HG3 H 1 2.24 0.01 . 1 . . . . 34 GLN HG3 . 18248 1 213 . 1 1 33 33 GLN CA C 13 55.83 0.2 . 1 . . . . 34 GLN CA . 18248 1 214 . 1 1 33 33 GLN N N 15 120.59 0.05 . 1 . . . . 34 GLN N . 18248 1 215 . 1 1 34 34 PHE H H 1 8.04 0.01 . 1 . . . . 35 PHE H . 18248 1 216 . 1 1 34 34 PHE HA H 1 4.54 0.01 . 1 . . . . 35 PHE HA . 18248 1 217 . 1 1 34 34 PHE HB2 H 1 2.97 0.01 . 1 . . . . 35 PHE HB2 . 18248 1 218 . 1 1 34 34 PHE HB3 H 1 2.97 0.01 . 1 . . . . 35 PHE HB3 . 18248 1 219 . 1 1 34 34 PHE CA C 13 57.48 0.2 . 1 . . . . 35 PHE CA . 18248 1 220 . 1 1 34 34 PHE N N 15 120.53 0.05 . 1 . . . . 35 PHE N . 18248 1 221 . 1 1 35 35 TRP H H 1 8.05 0.01 . 1 . . . . 36 TRP H . 18248 1 222 . 1 1 35 35 TRP HA H 1 4.82 0.01 . 1 . . . . 36 TRP HA . 18248 1 223 . 1 1 35 35 TRP HB2 H 1 3.17 0.01 . 2 . . . . 36 TRP HB2 . 18248 1 224 . 1 1 35 35 TRP HB3 H 1 2.96 0.01 . 2 . . . . 36 TRP HB3 . 18248 1 225 . 1 1 35 35 TRP CA C 13 54.74 0.2 . 1 . . . . 36 TRP CA . 18248 1 226 . 1 1 35 35 TRP N N 15 124.45 0.05 . 1 . . . . 36 TRP N . 18248 1 227 . 1 1 36 36 PRO CA C 13 63.37 0.2 . 1 . . . . 37 PRO CA . 18248 1 228 . 1 1 37 37 ARG H H 1 8.27 0.01 . 1 . . . . 38 ARG H . 18248 1 229 . 1 1 37 37 ARG HA H 1 4.18 0.01 . 1 . . . . 38 ARG HA . 18248 1 230 . 1 1 37 37 ARG HB2 H 1 1.71 0.01 . 1 . . . . 38 ARG HB2 . 18248 1 231 . 1 1 37 37 ARG HB3 H 1 1.71 0.01 . 1 . . . . 38 ARG HB3 . 18248 1 232 . 1 1 37 37 ARG HG2 H 1 1.58 0.01 . 1 . . . . 38 ARG HG2 . 18248 1 233 . 1 1 37 37 ARG HG3 H 1 1.58 0.01 . 1 . . . . 38 ARG HG3 . 18248 1 234 . 1 1 37 37 ARG CA C 13 56.39 0.2 . 1 . . . . 38 ARG CA . 18248 1 235 . 1 1 37 37 ARG N N 15 120.21 0.05 . 1 . . . . 38 ARG N . 18248 1 236 . 1 1 38 38 GLN H H 1 8.17 0.01 . 1 . . . . 39 GLN H . 18248 1 237 . 1 1 38 38 GLN HA H 1 4.10 0.01 . 1 . . . . 39 GLN HA . 18248 1 238 . 1 1 38 38 GLN HB2 H 1 1.70 0.01 . 1 . . . . 39 GLN HB2 . 18248 1 239 . 1 1 38 38 GLN HB3 H 1 1.70 0.01 . 1 . . . . 39 GLN HB3 . 18248 1 240 . 1 1 38 38 GLN HG2 H 1 1.99 0.01 . 1 . . . . 39 GLN HG2 . 18248 1 241 . 1 1 38 38 GLN HG3 H 1 1.99 0.01 . 1 . . . . 39 GLN HG3 . 18248 1 242 . 1 1 38 38 GLN CA C 13 55.97 0.2 . 1 . . . . 39 GLN CA . 18248 1 243 . 1 1 38 38 GLN N N 15 121.27 0.05 . 1 . . . . 39 GLN N . 18248 1 244 . 1 1 39 39 ARG H H 1 8.31 0.01 . 1 . . . . 40 ARG H . 18248 1 245 . 1 1 39 39 ARG HA H 1 4.19 0.01 . 1 . . . . 40 ARG HA . 18248 1 246 . 1 1 39 39 ARG HB2 H 1 1.62 0.01 . 1 . . . . 40 ARG HB2 . 18248 1 247 . 1 1 39 39 ARG HB3 H 1 1.62 0.01 . 1 . . . . 40 ARG HB3 . 18248 1 248 . 1 1 39 39 ARG HG2 H 1 1.48 0.01 . 1 . . . . 40 ARG HG2 . 18248 1 249 . 1 1 39 39 ARG HG3 H 1 1.48 0.01 . 1 . . . . 40 ARG HG3 . 18248 1 250 . 1 1 39 39 ARG CA C 13 56.07 0.2 . 1 . . . . 40 ARG CA . 18248 1 251 . 1 1 39 39 ARG N N 15 122.25 0.05 . 1 . . . . 40 ARG N . 18248 1 252 . 1 1 40 40 HIS H H 1 8.45 0.01 . 1 . . . . 41 HIS H . 18248 1 253 . 1 1 40 40 HIS HA H 1 4.69 0.01 . 1 . . . . 41 HIS HA . 18248 1 254 . 1 1 40 40 HIS HB2 H 1 3.10 0.01 . 1 . . . . 41 HIS HB2 . 18248 1 255 . 1 1 40 40 HIS HB3 H 1 3.10 0.01 . 1 . . . . 41 HIS HB3 . 18248 1 256 . 1 1 40 40 HIS N N 15 120.01 0.05 . 1 . . . . 41 HIS N . 18248 1 257 . 1 1 41 41 GLY H H 1 8.33 0.01 . 1 . . . . 42 GLY H . 18248 1 258 . 1 1 41 41 GLY HA2 H 1 3.78 0.01 . 1 . . . . 42 GLY HA2 . 18248 1 259 . 1 1 41 41 GLY HA3 H 1 3.78 0.01 . 1 . . . . 42 GLY HA3 . 18248 1 260 . 1 1 41 41 GLY CA C 13 45.23 0.2 . 1 . . . . 42 GLY CA . 18248 1 261 . 1 1 41 41 GLY N N 15 110.55 0.05 . 1 . . . . 42 GLY N . 18248 1 262 . 1 1 42 42 PHE H H 1 8.10 0.01 . 1 . . . . 43 PHE H . 18248 1 263 . 1 1 42 42 PHE HA H 1 4.58 0.01 . 1 . . . . 43 PHE HA . 18248 1 264 . 1 1 42 42 PHE HB2 H 1 3.06 0.01 . 2 . . . . 43 PHE HB2 . 18248 1 265 . 1 1 42 42 PHE HB3 H 1 2.95 0.01 . 2 . . . . 43 PHE HB3 . 18248 1 266 . 1 1 42 42 PHE CA C 13 57.75 0.2 . 1 . . . . 43 PHE CA . 18248 1 267 . 1 1 42 42 PHE N N 15 119.93 0.05 . 1 . . . . 43 PHE N . 18248 1 268 . 1 1 43 43 SER H H 1 8.20 0.01 . 1 . . . . 44 SER H . 18248 1 269 . 1 1 43 43 SER HA H 1 4.42 0.01 . 1 . . . . 44 SER HA . 18248 1 270 . 1 1 43 43 SER HB2 H 1 3.74 0.01 . 1 . . . . 44 SER HB2 . 18248 1 271 . 1 1 43 43 SER HB3 H 1 3.74 0.01 . 1 . . . . 44 SER HB3 . 18248 1 272 . 1 1 43 43 SER CA C 13 58.56 0.2 . 1 . . . . 44 SER CA . 18248 1 273 . 1 1 43 43 SER N N 15 117.11 0.05 . 1 . . . . 44 SER N . 18248 1 274 . 1 1 44 44 THR H H 1 8.09 0.01 . 1 . . . . 45 THR H . 18248 1 275 . 1 1 44 44 THR HA H 1 4.28 0.01 . 1 . . . . 45 THR HA . 18248 1 276 . 1 1 44 44 THR HB H 1 4.14 0.01 . 1 . . . . 45 THR HB . 18248 1 277 . 1 1 44 44 THR HG21 H 1 1.04 0.01 . 1 . . . . 45 THR HG21 . 18248 1 278 . 1 1 44 44 THR HG22 H 1 1.04 0.01 . 1 . . . . 45 THR HG22 . 18248 1 279 . 1 1 44 44 THR HG23 H 1 1.04 0.01 . 1 . . . . 45 THR HG23 . 18248 1 280 . 1 1 44 44 THR CA C 13 61.93 0.2 . 1 . . . . 45 THR CA . 18248 1 281 . 1 1 44 44 THR N N 15 115.99 0.05 . 1 . . . . 45 THR N . 18248 1 282 . 1 1 45 45 VAL H H 1 7.93 0.01 . 1 . . . . 46 VAL H . 18248 1 283 . 1 1 45 45 VAL HA H 1 3.97 0.01 . 1 . . . . 46 VAL HA . 18248 1 284 . 1 1 45 45 VAL HB H 1 1.86 0.01 . 1 . . . . 46 VAL HB . 18248 1 285 . 1 1 45 45 VAL HG11 H 1 0.72 0.01 . 1 . . . . 46 VAL HG11 . 18248 1 286 . 1 1 45 45 VAL HG12 H 1 0.72 0.01 . 1 . . . . 46 VAL HG12 . 18248 1 287 . 1 1 45 45 VAL HG13 H 1 0.72 0.01 . 1 . . . . 46 VAL HG13 . 18248 1 288 . 1 1 45 45 VAL HG21 H 1 0.72 0.01 . 1 . . . . 46 VAL HG21 . 18248 1 289 . 1 1 45 45 VAL HG22 H 1 0.72 0.01 . 1 . . . . 46 VAL HG22 . 18248 1 290 . 1 1 45 45 VAL HG23 H 1 0.72 0.01 . 1 . . . . 46 VAL HG23 . 18248 1 291 . 1 1 45 45 VAL CA C 13 62.32 0.2 . 1 . . . . 46 VAL CA . 18248 1 292 . 1 1 45 45 VAL N N 15 121.49 0.05 . 1 . . . . 46 VAL N . 18248 1 293 . 1 1 46 46 PHE H H 1 8.08 0.01 . 1 . . . . 47 PHE H . 18248 1 294 . 1 1 46 46 PHE HA H 1 4.53 0.01 . 1 . . . . 47 PHE HA . 18248 1 295 . 1 1 46 46 PHE HB2 H 1 3.01 0.01 . 2 . . . . 47 PHE HB2 . 18248 1 296 . 1 1 46 46 PHE HB3 H 1 2.84 0.01 . 2 . . . . 47 PHE HB3 . 18248 1 297 . 1 1 46 46 PHE CA C 13 57.47 0.2 . 1 . . . . 47 PHE CA . 18248 1 298 . 1 1 46 46 PHE N N 15 123.38 0.05 . 1 . . . . 47 PHE N . 18248 1 299 . 1 1 47 47 ALA H H 1 8.05 0.01 . 1 . . . . 48 ALA H . 18248 1 300 . 1 1 47 47 ALA HA H 1 4.24 0.01 . 1 . . . . 48 ALA HA . 18248 1 301 . 1 1 47 47 ALA HB1 H 1 1.24 0.01 . 1 . . . . 48 ALA HB1 . 18248 1 302 . 1 1 47 47 ALA HB2 H 1 1.24 0.01 . 1 . . . . 48 ALA HB2 . 18248 1 303 . 1 1 47 47 ALA HB3 H 1 1.24 0.01 . 1 . . . . 48 ALA HB3 . 18248 1 304 . 1 1 47 47 ALA CA C 13 52.20 0.2 . 1 . . . . 48 ALA CA . 18248 1 305 . 1 1 47 47 ALA N N 15 125.57 0.05 . 1 . . . . 48 ALA N . 18248 1 306 . 1 1 48 48 VAL H H 1 7.96 0.01 . 1 . . . . 49 VAL H . 18248 1 307 . 1 1 48 48 VAL HA H 1 4.01 0.01 . 1 . . . . 49 VAL HA . 18248 1 308 . 1 1 48 48 VAL HB H 1 1.94 0.01 . 1 . . . . 49 VAL HB . 18248 1 309 . 1 1 48 48 VAL HG11 H 1 0.85 0.01 . 1 . . . . 49 VAL HG11 . 18248 1 310 . 1 1 48 48 VAL HG12 H 1 0.85 0.01 . 1 . . . . 49 VAL HG12 . 18248 1 311 . 1 1 48 48 VAL HG13 H 1 0.85 0.01 . 1 . . . . 49 VAL HG13 . 18248 1 312 . 1 1 48 48 VAL HG21 H 1 0.85 0.01 . 1 . . . . 49 VAL HG21 . 18248 1 313 . 1 1 48 48 VAL HG22 H 1 0.85 0.01 . 1 . . . . 49 VAL HG22 . 18248 1 314 . 1 1 48 48 VAL HG23 H 1 0.85 0.01 . 1 . . . . 49 VAL HG23 . 18248 1 315 . 1 1 48 48 VAL CA C 13 62.08 0.2 . 1 . . . . 49 VAL CA . 18248 1 316 . 1 1 48 48 VAL N N 15 119.19 0.05 . 1 . . . . 49 VAL N . 18248 1 317 . 1 1 49 49 ALA H H 1 8.31 0.01 . 1 . . . . 50 ALA H . 18248 1 318 . 1 1 49 49 ALA HA H 1 4.30 0.01 . 1 . . . . 50 ALA HA . 18248 1 319 . 1 1 49 49 ALA HB1 H 1 1.31 0.01 . 1 . . . . 50 ALA HB1 . 18248 1 320 . 1 1 49 49 ALA HB2 H 1 1.31 0.01 . 1 . . . . 50 ALA HB2 . 18248 1 321 . 1 1 49 49 ALA HB3 H 1 1.31 0.01 . 1 . . . . 50 ALA HB3 . 18248 1 322 . 1 1 49 49 ALA CA C 13 52.48 0.2 . 1 . . . . 50 ALA CA . 18248 1 323 . 1 1 49 49 ALA N N 15 127.45 0.05 . 1 . . . . 50 ALA N . 18248 1 324 . 1 1 50 50 THR H H 1 7.97 0.01 . 1 . . . . 51 THR H . 18248 1 325 . 1 1 50 50 THR HA H 1 4.21 0.01 . 1 . . . . 51 THR HA . 18248 1 326 . 1 1 50 50 THR HG21 H 1 1.09 0.01 . 1 . . . . 51 THR HG21 . 18248 1 327 . 1 1 50 50 THR HG22 H 1 1.09 0.01 . 1 . . . . 51 THR HG22 . 18248 1 328 . 1 1 50 50 THR HG23 H 1 1.09 0.01 . 1 . . . . 51 THR HG23 . 18248 1 329 . 1 1 50 50 THR CA C 13 61.68 0.2 . 1 . . . . 51 THR CA . 18248 1 330 . 1 1 50 50 THR N N 15 112.95 0.05 . 1 . . . . 51 THR N . 18248 1 331 . 1 1 51 51 GLU H H 1 8.20 0.01 . 1 . . . . 52 GLU H . 18248 1 332 . 1 1 51 51 GLU HA H 1 4.52 0.01 . 1 . . . . 52 GLU HA . 18248 1 333 . 1 1 51 51 GLU HB2 H 1 1.82 0.01 . 1 . . . . 52 GLU HB2 . 18248 1 334 . 1 1 51 51 GLU HB3 H 1 1.82 0.01 . 1 . . . . 52 GLU HB3 . 18248 1 335 . 1 1 51 51 GLU HG2 H 1 2.22 0.01 . 1 . . . . 52 GLU HG2 . 18248 1 336 . 1 1 51 51 GLU HG3 H 1 2.22 0.01 . 1 . . . . 52 GLU HG3 . 18248 1 337 . 1 1 51 51 GLU CA C 13 55.50 0.2 . 1 . . . . 52 GLU CA . 18248 1 338 . 1 1 51 51 GLU N N 15 124.19 0.05 . 1 . . . . 52 GLU N . 18248 1 339 . 1 1 52 52 PRO HB2 H 1 1.81 0.01 . 4 . . . . 53 PRO HB2 . 18248 1 340 . 1 1 52 52 PRO CA C 13 63.13 0.2 . 1 . . . . 53 PRO CA . 18248 1 341 . 1 1 53 53 ALA H H 1 8.28 0.01 . 1 . . . . 54 ALA H . 18248 1 342 . 1 1 53 53 ALA HA H 1 4.24 0.01 . 1 . . . . 54 ALA HA . 18248 1 343 . 1 1 53 53 ALA HB1 H 1 1.28 0.01 . 1 . . . . 54 ALA HB1 . 18248 1 344 . 1 1 53 53 ALA HB2 H 1 1.28 0.01 . 1 . . . . 54 ALA HB2 . 18248 1 345 . 1 1 53 53 ALA HB3 H 1 1.28 0.01 . 1 . . . . 54 ALA HB3 . 18248 1 346 . 1 1 53 53 ALA CA C 13 52.35 0.2 . 1 . . . . 54 ALA CA . 18248 1 347 . 1 1 53 53 ALA N N 15 124.17 0.05 . 1 . . . . 54 ALA N . 18248 1 348 . 1 1 54 54 ILE H H 1 8.04 0.01 . 1 . . . . 55 ILE H . 18248 1 349 . 1 1 54 54 ILE HA H 1 4.12 0.01 . 1 . . . . 55 ILE HA . 18248 1 350 . 1 1 54 54 ILE HB H 1 1.77 0.01 . 1 . . . . 55 ILE HB . 18248 1 351 . 1 1 54 54 ILE HG12 H 1 1.11 0.01 . 2 . . . . 55 ILE HG12 . 18248 1 352 . 1 1 54 54 ILE HG13 H 1 0.82 0.01 . 2 . . . . 55 ILE HG13 . 18248 1 353 . 1 1 54 54 ILE CA C 13 61.09 0.2 . 1 . . . . 55 ILE CA . 18248 1 354 . 1 1 54 54 ILE N N 15 119.85 0.05 . 1 . . . . 55 ILE N . 18248 1 355 . 1 1 55 55 SER H H 1 8.30 0.01 . 1 . . . . 56 SER H . 18248 1 356 . 1 1 55 55 SER HA H 1 4.44 0.01 . 1 . . . . 56 SER HA . 18248 1 357 . 1 1 55 55 SER HB2 H 1 3.79 0.01 . 1 . . . . 56 SER HB2 . 18248 1 358 . 1 1 55 55 SER HB3 H 1 3.79 0.01 . 1 . . . . 56 SER HB3 . 18248 1 359 . 1 1 55 55 SER CA C 13 58.13 0.2 . 1 . . . . 56 SER CA . 18248 1 360 . 1 1 55 55 SER N N 15 119.55 0.05 . 1 . . . . 56 SER N . 18248 1 361 . 1 1 56 56 SER H H 1 8.29 0.01 . 1 . . . . 57 SER H . 18248 1 362 . 1 1 56 56 SER HA H 1 4.44 0.01 . 1 . . . . 57 SER HA . 18248 1 363 . 1 1 56 56 SER HB2 H 1 3.80 0.01 . 1 . . . . 57 SER HB2 . 18248 1 364 . 1 1 56 56 SER HB3 H 1 3.80 0.01 . 1 . . . . 57 SER HB3 . 18248 1 365 . 1 1 56 56 SER CA C 13 58.44 0.2 . 1 . . . . 57 SER CA . 18248 1 366 . 1 1 56 56 SER N N 15 117.50 0.05 . 1 . . . . 57 SER N . 18248 1 367 . 1 1 57 57 SER H H 1 8.33 0.01 . 1 . . . . 58 SER H . 18248 1 368 . 1 1 57 57 SER HA H 1 4.45 0.01 . 1 . . . . 58 SER HA . 18248 1 369 . 1 1 57 57 SER HB2 H 1 3.82 0.01 . 1 . . . . 58 SER HB2 . 18248 1 370 . 1 1 57 57 SER HB3 H 1 3.82 0.01 . 1 . . . . 58 SER HB3 . 18248 1 371 . 1 1 57 57 SER CA C 13 58.39 0.2 . 1 . . . . 58 SER CA . 18248 1 372 . 1 1 57 57 SER N N 15 118.08 0.05 . 1 . . . . 58 SER N . 18248 1 373 . 1 1 58 58 GLY H H 1 8.08 0.01 . 1 . . . . 59 GLY H . 18248 1 374 . 1 1 58 58 GLY HA2 H 1 3.99 0.01 . 1 . . . . 59 GLY HA2 . 18248 1 375 . 1 1 58 58 GLY HA3 H 1 3.65 0.01 . 1 . . . . 59 GLY HA3 . 18248 1 376 . 1 1 58 58 GLY CA C 13 44.42 0.2 . 1 . . . . 59 GLY CA . 18248 1 377 . 1 1 58 58 GLY N N 15 111.07 0.05 . 1 . . . . 59 GLY N . 18248 1 stop_ loop_ _Ambiguous_atom_chem_shift.Ambiguous_shift_set_ID _Ambiguous_atom_chem_shift.Atom_chem_shift_ID _Ambiguous_atom_chem_shift.Entry_ID _Ambiguous_atom_chem_shift.Assigned_chem_shift_list_ID 1 1 18248 1 1 6 18248 1 1 46 18248 1 1 51 18248 1 1 56 18248 1 1 94 18248 1 1 119 18248 1 2 2 18248 1 2 7 18248 1 2 52 18248 1 2 57 18248 1 2 95 18248 1 2 120 18248 1 3 3 18248 1 3 4 18248 1 3 53 18248 1 3 54 18248 1 3 96 18248 1 3 97 18248 1 3 121 18248 1 3 122 18248 1 4 5 18248 1 4 8 18248 1 4 55 18248 1 4 61 18248 1 4 98 18248 1 4 124 18248 1 5 189 18248 1 6 339 18248 1 stop_ save_