data_17584 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 17584 _Entry.Title ; 1H 13C 15N resonance assignment of CD4+ T cell-derived peptide Thp5 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2011-04-11 _Entry.Accession_date 2011-04-11 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _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 NISHANT PANDEY . K. . 17584 2 NEEL BHAVESH . S. . 17584 3 GOBARDHAN DAS . . . 17584 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'INTERNATIONAL CENTER FOR GENETIC ENGINEERING AND BIOTECHNOLOGY' . 17584 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 17584 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 58 17584 '15N chemical shifts' 19 17584 '1H chemical shifts' 109 17584 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 2 . . 2012-03-08 2011-04-11 update BMRB 'update entry citation' 17584 1 . . 2011-12-02 2011-04-11 original author 'original release' 17584 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2LMA 'BMRB Entry Tracking System' 17584 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 17584 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 22130674 _Citation.Full_citation . _Citation.Title 'CD4+ T Cell-derived Novel Peptide Thp5 Induces Interleukin-4 Production in CD4+ T Cells to Direct T Helper 2 Cell Differentiation.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biol. Chem.' _Citation.Journal_name_full 'The Journal of biological chemistry' _Citation.Journal_volume 287 _Citation.Journal_issue 4 _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 2830 _Citation.Page_last 2835 _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 'Mohd Moin' Khan . . . 17584 1 2 Samit Chatterjee . . . 17584 1 3 'Ved Prakash' Dwivedi . . . 17584 1 4 'Nishant Kumar' Pandey . . . 17584 1 5 Yogesh Singh . . . 17584 1 6 Sultan Tousif . . . 17584 1 7 'Neel Sarovar' Bhavesh . . . 17584 1 8 Luc 'Van Kaer' . . . 17584 1 9 Jyoti Das . . . 17584 1 10 Gobardhan Das . . . 17584 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 17584 _Assembly.ID 1 _Assembly.Name Thp5 _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 Thp5 1 $Thp5 A . yes native no no . . . 17584 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Thp5 _Entity.Sf_category entity _Entity.Sf_framecode Thp5 _Entity.Entry_ID 17584 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name Thp5 _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 ; WRPYLQTEYYDVMTVISPPE FG ; _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 22 _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 PDB 2LMA . "Solution Structure Of Cd4+ T Cell Derived Peptide Thp5" . . . . . 100.00 22 100.00 100.00 2.25e-06 . . . . 17584 1 2 no REF NP_081603 . "T helper cell-induced peptide 5 [Mus musculus]" . . . . . 100.00 43 100.00 100.00 6.87e-07 . . . . 17584 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 . TRP . 17584 1 2 . ARG . 17584 1 3 . PRO . 17584 1 4 . TYR . 17584 1 5 . LEU . 17584 1 6 . GLN . 17584 1 7 . THR . 17584 1 8 . GLU . 17584 1 9 . TYR . 17584 1 10 . TYR . 17584 1 11 . ASP . 17584 1 12 . VAL . 17584 1 13 . MET . 17584 1 14 . THR . 17584 1 15 . VAL . 17584 1 16 . ILE . 17584 1 17 . SER . 17584 1 18 . PRO . 17584 1 19 . PRO . 17584 1 20 . GLU . 17584 1 21 . PHE . 17584 1 22 . GLY . 17584 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 . TRP 1 1 17584 1 . ARG 2 2 17584 1 . PRO 3 3 17584 1 . TYR 4 4 17584 1 . LEU 5 5 17584 1 . GLN 6 6 17584 1 . THR 7 7 17584 1 . GLU 8 8 17584 1 . TYR 9 9 17584 1 . TYR 10 10 17584 1 . ASP 11 11 17584 1 . VAL 12 12 17584 1 . MET 13 13 17584 1 . THR 14 14 17584 1 . VAL 15 15 17584 1 . ILE 16 16 17584 1 . SER 17 17 17584 1 . PRO 18 18 17584 1 . PRO 19 19 17584 1 . GLU 20 20 17584 1 . PHE 21 21 17584 1 . GLY 22 22 17584 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 17584 _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.Subvariant _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.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $Thp5 . 10090 organism . 'Mus musculus' 'house mouse' . . Eukaryota Metazoa Mus musculus . . . . . . . . . . . . . . . . . . . . . 17584 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 17584 _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_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _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.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $Thp5 . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 17584 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 17584 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% 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 Thp5 'natural abundance' . . 1 $Thp5 . . 800 . . uM . . . . 17584 1 2 'sodium chloride' 'natural abundance' . . . . . . 150 . . mM . . . . 17584 1 3 'sodium phosphate' 'natural abundance' . . . . . . 50 . . mM . . . . 17584 1 4 D2O '[U-100% 2H]' . . . . . . 5 . . % . . . . 17584 1 5 H2O 'natural abundance' . . . . . . 95 . . % . . . . 17584 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 17584 _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 'ionic strength' 150 . mM 17584 1 pH 6.8 . pH 17584 1 pressure 1 . atm 17584 1 temperature 298 . K 17584 1 stop_ save_ ############################ # Computer software used # ############################ save_CARA _Software.Sf_category software _Software.Sf_framecode CARA _Software.Entry_ID 17584 _Software.ID 1 _Software.Name CARA _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Keller and Wuthrich' . . 17584 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 17584 1 'data analysis' 17584 1 'peak picking' 17584 1 stop_ save_ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 17584 _Software.ID 2 _Software.Name TOPSPIN _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 17584 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 17584 2 stop_ save_ save_CYANA _Software.Sf_category software _Software.Sf_framecode CYANA _Software.Entry_ID 17584 _Software.ID 3 _Software.Name CYANA _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 17584 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 17584 3 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 17584 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 17584 _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 17584 _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 . 500 . . . 17584 1 2 spectrometer_2 Bruker Avance . 700 . . . 17584 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 17584 _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 $spectrometer_1 . . . . . . . . . . . . . . . . 17584 1 2 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17584 1 3 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 17584 1 4 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 17584 1 5 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17584 1 6 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 17584 1 7 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17584 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 17584 _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 C 13 DSS 'methyl protons' . . . . ppm 0.00 . indirect 0.251449530 . . . . . . . . . 17584 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 17584 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 . indirect 0.101329118 . . . . . . . . . 17584 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 17584 _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' . . . 17584 1 2 '2D 1H-13C HSQC' . . . 17584 1 5 '2D 1H-1H NOESY' . . . 17584 1 7 '2D 1H-1H TOCSY' . . . 17584 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 1 1 TRP HB3 H 1 3.26 0.02 . 1 . . . . 1 TRP HB3 . 17584 1 2 . 1 1 1 1 TRP HD1 H 1 7.28 0.02 . 1 . . . . 1 TRP HD1 . 17584 1 3 . 1 1 1 1 TRP HE1 H 1 10.16 0.02 . 1 . . . . 1 TRP HE1 . 17584 1 4 . 1 1 1 1 TRP HE3 H 1 7.47 0.02 . 1 . . . . 1 TRP HE3 . 17584 1 5 . 1 1 1 1 TRP HZ2 H 1 7.45 0.02 . 1 . . . . 1 TRP HZ2 . 17584 1 6 . 1 1 1 1 TRP HZ3 H 1 7.07 0.02 . 1 . . . . 1 TRP HZ3 . 17584 1 7 . 1 1 1 1 TRP HH2 H 1 7.19 0.02 . 1 . . . . 1 TRP HH2 . 17584 1 8 . 1 1 1 1 TRP CB C 13 30.0 0.3 . 1 . . . . 1 TRP CB . 17584 1 9 . 1 1 1 1 TRP CD1 C 13 130.0 0.3 . 1 . . . . 1 TRP CD1 . 17584 1 10 . 1 1 1 1 TRP CE3 C 13 121.6 0.3 . 1 . . . . 1 TRP CE3 . 17584 1 11 . 1 1 1 1 TRP CZ2 C 13 114.7 0.3 . 1 . . . . 1 TRP CZ2 . 17584 1 12 . 1 1 1 1 TRP CZ3 C 13 122.0 0.3 . 1 . . . . 1 TRP CZ3 . 17584 1 13 . 1 1 1 1 TRP CH2 C 13 124.6 0.3 . 1 . . . . 1 TRP CH2 . 17584 1 14 . 1 1 1 1 TRP NE1 N 15 130.5 0.3 . 1 . . . . 1 TRP NE1 . 17584 1 15 . 1 1 2 2 ARG H H 1 8.30 0.02 . 1 . . . . 2 ARG H . 17584 1 16 . 1 1 2 2 ARG HA H 1 4.60 0.02 . 1 . . . . 2 ARG HA . 17584 1 17 . 1 1 2 2 ARG HD2 H 1 3.05 0.02 . 1 . . . . 2 ARG HD2 . 17584 1 18 . 1 1 2 2 ARG CA C 13 57.7 0.3 . 1 . . . . 2 ARG CA . 17584 1 19 . 1 1 2 2 ARG CD C 13 43.4 0.3 . 1 . . . . 2 ARG CD . 17584 1 20 . 1 1 2 2 ARG N N 15 121.6 0.3 . 1 . . . . 2 ARG N . 17584 1 21 . 1 1 4 4 TYR H H 1 8.31 0.02 . 1 . . . . 4 TYR H . 17584 1 22 . 1 1 4 4 TYR HA H 1 4.80 0.02 . 1 . . . . 4 TYR HA . 17584 1 23 . 1 1 4 4 TYR HB2 H 1 3.78 0.02 . 2 . . . . 4 TYR HB2 . 17584 1 24 . 1 1 4 4 TYR HB3 H 1 3.83 0.02 . 2 . . . . 4 TYR HB3 . 17584 1 25 . 1 1 4 4 TYR N N 15 115.5 0.3 . 1 . . . . 4 TYR N . 17584 1 26 . 1 1 5 5 LEU H H 1 8.04 0.02 . 1 . . . . 5 LEU H . 17584 1 27 . 1 1 5 5 LEU HA H 1 4.16 0.02 . 1 . . . . 5 LEU HA . 17584 1 28 . 1 1 5 5 LEU HB2 H 1 1.49 0.02 . 1 . . . . 5 LEU HB2 . 17584 1 29 . 1 1 5 5 LEU HG H 1 1.40 0.02 . 1 . . . . 5 LEU HG . 17584 1 30 . 1 1 5 5 LEU HD11 H 1 0.84 0.02 . 1 . . . . 5 LEU HD1 . 17584 1 31 . 1 1 5 5 LEU HD12 H 1 0.84 0.02 . 1 . . . . 5 LEU HD1 . 17584 1 32 . 1 1 5 5 LEU HD13 H 1 0.84 0.02 . 1 . . . . 5 LEU HD1 . 17584 1 33 . 1 1 5 5 LEU HD21 H 1 0.79 0.02 . 1 . . . . 5 LEU HD2 . 17584 1 34 . 1 1 5 5 LEU HD22 H 1 0.79 0.02 . 1 . . . . 5 LEU HD2 . 17584 1 35 . 1 1 5 5 LEU HD23 H 1 0.79 0.02 . 1 . . . . 5 LEU HD2 . 17584 1 36 . 1 1 5 5 LEU CA C 13 56.8 0.3 . 1 . . . . 5 LEU CA . 17584 1 37 . 1 1 5 5 LEU CB C 13 42.6 0.3 . 1 . . . . 5 LEU CB . 17584 1 38 . 1 1 5 5 LEU CG C 13 26.6 0.3 . 1 . . . . 5 LEU CG . 17584 1 39 . 1 1 5 5 LEU CD1 C 13 24.6 0.3 . 1 . . . . 5 LEU CD1 . 17584 1 40 . 1 1 5 5 LEU CD2 C 13 23.5 0.3 . 1 . . . . 5 LEU CD2 . 17584 1 41 . 1 1 5 5 LEU N N 15 124.2 0.3 . 1 . . . . 5 LEU N . 17584 1 42 . 1 1 6 6 GLN H H 1 8.58 0.02 . 1 . . . . 6 GLN H . 17584 1 43 . 1 1 6 6 GLN HA H 1 4.13 0.02 . 1 . . . . 6 GLN HA . 17584 1 44 . 1 1 6 6 GLN HB3 H 1 1.85 0.02 . 1 . . . . 6 GLN HB3 . 17584 1 45 . 1 1 6 6 GLN HG2 H 1 2.13 0.02 . 2 . . . . 6 GLN HG2 . 17584 1 46 . 1 1 6 6 GLN HG3 H 1 2.02 0.02 . 2 . . . . 6 GLN HG3 . 17584 1 47 . 1 1 6 6 GLN CA C 13 56.7 0.3 . 1 . . . . 6 GLN CA . 17584 1 48 . 1 1 6 6 GLN CB C 13 27.0 0.3 . 1 . . . . 6 GLN CB . 17584 1 49 . 1 1 6 6 GLN CG C 13 32.5 0.3 . 1 . . . . 6 GLN CG . 17584 1 50 . 1 1 6 6 GLN N N 15 120.8 0.3 . 1 . . . . 6 GLN N . 17584 1 51 . 1 1 7 7 THR H H 1 8.03 0.02 . 1 . . . . 7 THR H . 17584 1 52 . 1 1 7 7 THR HA H 1 4.44 0.02 . 1 . . . . 7 THR HA . 17584 1 53 . 1 1 7 7 THR HB H 1 4.22 0.02 . 1 . . . . 7 THR HB . 17584 1 54 . 1 1 7 7 THR HG21 H 1 1.12 0.02 . 1 . . . . 7 THR HG2 . 17584 1 55 . 1 1 7 7 THR HG22 H 1 1.12 0.02 . 1 . . . . 7 THR HG2 . 17584 1 56 . 1 1 7 7 THR HG23 H 1 1.12 0.02 . 1 . . . . 7 THR HG2 . 17584 1 57 . 1 1 7 7 THR CA C 13 57.6 0.3 . 1 . . . . 7 THR CA . 17584 1 58 . 1 1 7 7 THR CG2 C 13 21.6 0.3 . 1 . . . . 7 THR CG2 . 17584 1 59 . 1 1 7 7 THR N N 15 114.7 0.3 . 1 . . . . 7 THR N . 17584 1 60 . 1 1 8 8 GLU H H 1 8.32 0.02 . 1 . . . . 8 GLU H . 17584 1 61 . 1 1 8 8 GLU HA H 1 4.21 0.02 . 1 . . . . 8 GLU HA . 17584 1 62 . 1 1 8 8 GLU HB2 H 1 1.84 0.02 . 1 . . . . 8 GLU HB2 . 17584 1 63 . 1 1 8 8 GLU HG2 H 1 2.09 0.02 . 1 . . . . 8 GLU HG2 . 17584 1 64 . 1 1 8 8 GLU CB C 13 30.2 0.3 . 1 . . . . 8 GLU CB . 17584 1 65 . 1 1 8 8 GLU CG C 13 36.0 0.3 . 1 . . . . 8 GLU CG . 17584 1 66 . 1 1 8 8 GLU N N 15 122.6 0.3 . 1 . . . . 8 GLU N . 17584 1 67 . 1 1 9 9 TYR H H 1 8.09 0.02 . 1 . . . . 9 TYR H . 17584 1 68 . 1 1 9 9 TYR HA H 1 4.43 0.02 . 1 . . . . 9 TYR HA . 17584 1 69 . 1 1 9 9 TYR HB2 H 1 2.90 0.02 . 2 . . . . 9 TYR HB2 . 17584 1 70 . 1 1 9 9 TYR HB3 H 1 2.84 0.02 . 2 . . . . 9 TYR HB3 . 17584 1 71 . 1 1 9 9 TYR HD1 H 1 6.98 0.02 . 1 . . . . 9 TYR HD1 . 17584 1 72 . 1 1 9 9 TYR HE1 H 1 6.76 0.02 . 1 . . . . 9 TYR HE1 . 17584 1 73 . 1 1 9 9 TYR CA C 13 57.6 0.3 . 1 . . . . 9 TYR CA . 17584 1 74 . 1 1 9 9 TYR CB C 13 39.1 0.3 . 1 . . . . 9 TYR CB . 17584 1 75 . 1 1 9 9 TYR CD2 C 13 133.2 0.3 . 1 . . . . 9 TYR CD2 . 17584 1 76 . 1 1 9 9 TYR CE1 C 13 118.3 0.3 . 1 . . . . 9 TYR CE1 . 17584 1 77 . 1 1 9 9 TYR N N 15 120.7 0.3 . 1 . . . . 9 TYR N . 17584 1 78 . 1 1 10 10 TYR H H 1 7.85 0.02 . 1 . . . . 10 TYR H . 17584 1 79 . 1 1 10 10 TYR HA H 1 4.45 0.02 . 1 . . . . 10 TYR HA . 17584 1 80 . 1 1 10 10 TYR HB2 H 1 2.84 0.02 . 2 . . . . 10 TYR HB2 . 17584 1 81 . 1 1 10 10 TYR HB3 H 1 2.97 0.02 . 2 . . . . 10 TYR HB3 . 17584 1 82 . 1 1 10 10 TYR HD1 H 1 7.04 0.02 . 1 . . . . 10 TYR HD1 . 17584 1 83 . 1 1 10 10 TYR HE1 H 1 6.78 0.02 . 1 . . . . 10 TYR HE1 . 17584 1 84 . 1 1 10 10 TYR CA C 13 57.6 0.3 . 1 . . . . 10 TYR CA . 17584 1 85 . 1 1 10 10 TYR CB C 13 39.1 0.3 . 1 . . . . 10 TYR CB . 17584 1 86 . 1 1 10 10 TYR CD2 C 13 133.4 0.3 . 1 . . . . 10 TYR CD2 . 17584 1 87 . 1 1 10 10 TYR CE1 C 13 118.2 0.3 . 1 . . . . 10 TYR CE1 . 17584 1 88 . 1 1 10 10 TYR N N 15 121.8 0.3 . 1 . . . . 10 TYR N . 17584 1 89 . 1 1 11 11 ASP H H 1 8.19 0.02 . 1 . . . . 11 ASP H . 17584 1 90 . 1 1 11 11 ASP HA H 1 4.53 0.02 . 1 . . . . 11 ASP HA . 17584 1 91 . 1 1 11 11 ASP HB2 H 1 2.66 0.02 . 2 . . . . 11 ASP HB2 . 17584 1 92 . 1 1 11 11 ASP HB3 H 1 2.55 0.02 . 2 . . . . 11 ASP HB3 . 17584 1 93 . 1 1 11 11 ASP CA C 13 54.0 0.3 . 1 . . . . 11 ASP CA . 17584 1 94 . 1 1 11 11 ASP CB C 13 41.4 0.3 . 1 . . . . 11 ASP CB . 17584 1 95 . 1 1 11 11 ASP N N 15 122.2 0.3 . 1 . . . . 11 ASP N . 17584 1 96 . 1 1 12 12 VAL H H 1 7.99 0.02 . 1 . . . . 12 VAL H . 17584 1 97 . 1 1 12 12 VAL HA H 1 4.04 0.02 . 1 . . . . 12 VAL HA . 17584 1 98 . 1 1 12 12 VAL HB H 1 2.10 0.02 . 1 . . . . 12 VAL HB . 17584 1 99 . 1 1 12 12 VAL HG21 H 1 0.91 0.02 . 1 . . . . 12 VAL HG2 . 17584 1 100 . 1 1 12 12 VAL HG22 H 1 0.91 0.02 . 1 . . . . 12 VAL HG2 . 17584 1 101 . 1 1 12 12 VAL HG23 H 1 0.91 0.02 . 1 . . . . 12 VAL HG2 . 17584 1 102 . 1 1 12 12 VAL CA C 13 62.5 0.3 . 1 . . . . 12 VAL CA . 17584 1 103 . 1 1 12 12 VAL CB C 13 32.4 0.3 . 1 . . . . 12 VAL CB . 17584 1 104 . 1 1 12 12 VAL CG2 C 13 20.6 0.3 . 1 . . . . 12 VAL CG2 . 17584 1 105 . 1 1 12 12 VAL N N 15 120.2 0.3 . 1 . . . . 12 VAL N . 17584 1 106 . 1 1 13 13 MET H H 1 8.38 0.02 . 1 . . . . 13 MET H . 17584 1 107 . 1 1 13 13 MET HA H 1 4.48 0.02 . 1 . . . . 13 MET HA . 17584 1 108 . 1 1 13 13 MET HB2 H 1 2.48 0.02 . 1 . . . . 13 MET HB2 . 17584 1 109 . 1 1 13 13 MET HG3 H 1 2.58 0.02 . 1 . . . . 13 MET HG3 . 17584 1 110 . 1 1 13 13 MET HE1 H 1 2.04 0.02 . 1 . . . . 13 MET HE . 17584 1 111 . 1 1 13 13 MET HE2 H 1 2.04 0.02 . 1 . . . . 13 MET HE . 17584 1 112 . 1 1 13 13 MET HE3 H 1 2.04 0.02 . 1 . . . . 13 MET HE . 17584 1 113 . 1 1 13 13 MET CA C 13 55.5 0.3 . 1 . . . . 13 MET CA . 17584 1 114 . 1 1 13 13 MET CB C 13 32.2 0.3 . 1 . . . . 13 MET CB . 17584 1 115 . 1 1 13 13 MET CG C 13 32.2 0.3 . 1 . . . . 13 MET CG . 17584 1 116 . 1 1 13 13 MET CE C 13 16.7 0.3 . 1 . . . . 13 MET CE . 17584 1 117 . 1 1 13 13 MET N N 15 122.5 0.3 . 1 . . . . 13 MET N . 17584 1 118 . 1 1 14 14 THR H H 1 8.06 0.02 . 1 . . . . 14 THR H . 17584 1 119 . 1 1 14 14 THR HA H 1 4.26 0.02 . 1 . . . . 14 THR HA . 17584 1 120 . 1 1 14 14 THR HB H 1 4.11 0.02 . 1 . . . . 14 THR HB . 17584 1 121 . 1 1 14 14 THR HG21 H 1 1.15 0.02 . 1 . . . . 14 THR HG2 . 17584 1 122 . 1 1 14 14 THR HG22 H 1 1.15 0.02 . 1 . . . . 14 THR HG2 . 17584 1 123 . 1 1 14 14 THR HG23 H 1 1.15 0.02 . 1 . . . . 14 THR HG2 . 17584 1 124 . 1 1 14 14 THR CA C 13 62.2 0.3 . 1 . . . . 14 THR CA . 17584 1 125 . 1 1 14 14 THR CB C 13 69.6 0.3 . 1 . . . . 14 THR CB . 17584 1 126 . 1 1 14 14 THR CG2 C 13 21.6 0.3 . 1 . . . . 14 THR CG2 . 17584 1 127 . 1 1 14 14 THR N N 15 116.3 0.3 . 1 . . . . 14 THR N . 17584 1 128 . 1 1 15 15 VAL H H 1 8.13 0.02 . 1 . . . . 15 VAL H . 17584 1 129 . 1 1 15 15 VAL HA H 1 4.09 0.02 . 1 . . . . 15 VAL HA . 17584 1 130 . 1 1 15 15 VAL HB H 1 2.02 0.02 . 1 . . . . 15 VAL HB . 17584 1 131 . 1 1 15 15 VAL HG11 H 1 0.87 0.02 . 1 . . . . 15 VAL HG1 . 17584 1 132 . 1 1 15 15 VAL HG12 H 1 0.87 0.02 . 1 . . . . 15 VAL HG1 . 17584 1 133 . 1 1 15 15 VAL HG13 H 1 0.87 0.02 . 1 . . . . 15 VAL HG1 . 17584 1 134 . 1 1 15 15 VAL HG21 H 1 0.90 0.02 . 1 . . . . 15 VAL HG2 . 17584 1 135 . 1 1 15 15 VAL HG22 H 1 0.90 0.02 . 1 . . . . 15 VAL HG2 . 17584 1 136 . 1 1 15 15 VAL HG23 H 1 0.90 0.02 . 1 . . . . 15 VAL HG2 . 17584 1 137 . 1 1 15 15 VAL CA C 13 62.4 0.3 . 1 . . . . 15 VAL CA . 17584 1 138 . 1 1 15 15 VAL CB C 13 36.0 0.3 . 1 . . . . 15 VAL CB . 17584 1 139 . 1 1 15 15 VAL CG1 C 13 21.0 0.3 . 1 . . . . 15 VAL CG1 . 17584 1 140 . 1 1 15 15 VAL CG2 C 13 20.6 0.3 . 1 . . . . 15 VAL CG2 . 17584 1 141 . 1 1 15 15 VAL N N 15 123.8 0.3 . 1 . . . . 15 VAL N . 17584 1 142 . 1 1 16 16 ILE H H 1 8.28 0.02 . 1 . . . . 16 ILE H . 17584 1 143 . 1 1 16 16 ILE HA H 1 4.17 0.02 . 1 . . . . 16 ILE HA . 17584 1 144 . 1 1 16 16 ILE HB H 1 1.90 0.02 . 1 . . . . 16 ILE HB . 17584 1 145 . 1 1 16 16 ILE HG12 H 1 1.43 0.02 . 2 . . . . 16 ILE HG12 . 17584 1 146 . 1 1 16 16 ILE HG13 H 1 1.16 0.02 . 2 . . . . 16 ILE HG13 . 17584 1 147 . 1 1 16 16 ILE HG21 H 1 0.86 0.02 . 1 . . . . 16 ILE HG2 . 17584 1 148 . 1 1 16 16 ILE HG22 H 1 0.86 0.02 . 1 . . . . 16 ILE HG2 . 17584 1 149 . 1 1 16 16 ILE HG23 H 1 0.86 0.02 . 1 . . . . 16 ILE HG2 . 17584 1 150 . 1 1 16 16 ILE HD11 H 1 0.80 0.02 . 1 . . . . 16 ILE HD1 . 17584 1 151 . 1 1 16 16 ILE HD12 H 1 0.80 0.02 . 1 . . . . 16 ILE HD1 . 17584 1 152 . 1 1 16 16 ILE HD13 H 1 0.80 0.02 . 1 . . . . 16 ILE HD1 . 17584 1 153 . 1 1 16 16 ILE CA C 13 60.7 0.3 . 1 . . . . 16 ILE CA . 17584 1 154 . 1 1 16 16 ILE CB C 13 38.6 0.3 . 1 . . . . 16 ILE CB . 17584 1 155 . 1 1 16 16 ILE CG1 C 13 26.8 0.3 . 1 . . . . 16 ILE CG1 . 17584 1 156 . 1 1 16 16 ILE CG2 C 13 17.3 0.3 . 1 . . . . 16 ILE CG2 . 17584 1 157 . 1 1 16 16 ILE CD1 C 13 12.5 0.3 . 1 . . . . 16 ILE CD1 . 17584 1 158 . 1 1 16 16 ILE N N 15 125.7 0.3 . 1 . . . . 16 ILE N . 17584 1 159 . 1 1 17 17 SER H H 1 8.42 0.02 . 1 . . . . 17 SER H . 17584 1 160 . 1 1 17 17 SER HA H 1 4.70 0.02 . 1 . . . . 17 SER HA . 17584 1 161 . 1 1 17 17 SER HB2 H 1 3.82 0.02 . 2 . . . . 17 SER HB2 . 17584 1 162 . 1 1 17 17 SER HB3 H 1 3.70 0.02 . 2 . . . . 17 SER HB3 . 17584 1 163 . 1 1 17 17 SER CA C 13 56.3 0.3 . 1 . . . . 17 SER CA . 17584 1 164 . 1 1 17 17 SER CB C 13 63.2 0.3 . 1 . . . . 17 SER CB . 17584 1 165 . 1 1 17 17 SER N N 15 122.3 0.3 . 1 . . . . 17 SER N . 17584 1 166 . 1 1 20 20 GLU H H 1 8.30 0.02 . 1 . . . . 20 GLU H . 17584 1 167 . 1 1 20 20 GLU HA H 1 4.28 0.02 . 1 . . . . 20 GLU HA . 17584 1 168 . 1 1 20 20 GLU HB2 H 1 1.96 0.02 . 1 . . . . 20 GLU HB2 . 17584 1 169 . 1 1 20 20 GLU HG2 H 1 2.30 0.02 . 1 . . . . 20 GLU HG2 . 17584 1 170 . 1 1 20 20 GLU CA C 13 56.1 0.3 . 1 . . . . 20 GLU CA . 17584 1 171 . 1 1 20 20 GLU CB C 13 27.4 0.3 . 1 . . . . 20 GLU CB . 17584 1 172 . 1 1 20 20 GLU CG C 13 33.9 0.3 . 1 . . . . 20 GLU CG . 17584 1 173 . 1 1 20 20 GLU N N 15 121.0 0.3 . 1 . . . . 20 GLU N . 17584 1 174 . 1 1 21 21 PHE H H 1 8.02 0.02 . 1 . . . . 21 PHE H . 17584 1 175 . 1 1 21 21 PHE HA H 1 4.21 0.02 . 1 . . . . 21 PHE HA . 17584 1 176 . 1 1 21 21 PHE HB3 H 1 2.96 0.02 . 1 . . . . 21 PHE HB3 . 17584 1 177 . 1 1 21 21 PHE HD1 H 1 7.03 0.02 . 1 . . . . 21 PHE HD1 . 17584 1 178 . 1 1 21 21 PHE CA C 13 56.5 0.3 . 1 . . . . 21 PHE CA . 17584 1 179 . 1 1 21 21 PHE CB C 13 38.7 0.3 . 1 . . . . 21 PHE CB . 17584 1 180 . 1 1 21 21 PHE CD2 C 13 133.2 0.3 . 1 . . . . 21 PHE CD2 . 17584 1 181 . 1 1 21 21 PHE N N 15 119.9 0.3 . 1 . . . . 21 PHE N . 17584 1 182 . 1 1 22 22 GLY H H 1 8.31 0.02 . 1 . . . . 22 GLY H . 17584 1 183 . 1 1 22 22 GLY HA2 H 1 3.85 0.02 . 2 . . . . 22 GLY HA2 . 17584 1 184 . 1 1 22 22 GLY HA3 H 1 3.77 0.02 . 2 . . . . 22 GLY HA3 . 17584 1 185 . 1 1 22 22 GLY CA C 13 44.8 0.3 . 1 . . . . 22 GLY CA . 17584 1 186 . 1 1 22 22 GLY N N 15 112.1 0.3 . 1 . . . . 22 GLY N . 17584 1 stop_ save_