data_5132 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 5132 _Entry.Title ; 1H and 15N assignments of ATTm+4, a truncated version of ATT, an trypsin/chymotrypsin inhibitor from Arabidopsis thaliana ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2001-09-06 _Entry.Accession_date 2001-09-06 _Entry.Last_release_date 2001-09-06 _Entry.Original_release_date 2001-09-06 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.0.16 _Entry.Original_NMR_STAR_version 2.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 Qin Zhao . . . . 5132 2 Young-Kee Chae . . . . 5132 3 John Markley . L. . . 5132 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 5132 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '15N chemical shifts' 55 5132 '1H chemical shifts' 219 5132 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2003-06-10 . original BMRB . 5132 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 5056 'full-length ATT' 5132 BMRB 5133 'mature ATT' 5132 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 5132 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code 22257244 _Citation.DOI . _Citation.PubMed_ID 12369816 _Citation.Full_citation . _Citation.Title ; NMR Solution Structure of ATTp, an Arabidopsis thaliana Trypsin Inhibitor ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Biochemistry _Citation.Journal_name_full . _Citation.Journal_volume 41 _Citation.Journal_issue 41 _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 12284 _Citation.Page_last 12296 _Citation.Year 2002 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Qin Zhao . . . . 5132 1 2 Young-Kee Chae . . . . 5132 1 3 John Markley . L. . . 5132 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID ATT 5132 1 arabidopsis 5132 1 'trypsin inhibitor' 5132 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_attm+4 _Assembly.Sf_category assembly _Assembly.Sf_framecode system_attm+4 _Assembly.Entry_ID 5132 _Assembly.ID 1 _Assembly.Name attm+4 _Assembly.BMRB_code . _Assembly.Number_of_components . _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 'all disulfide bound' _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Assembly_type.Type _Assembly_type.Entry_ID _Assembly_type.Assembly_ID monomer 5132 1 stop_ 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 attm+4 1 $attm+4 . . . native . . . . . 5132 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_asym_ID_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_asym_ID_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 disulfide single . 1 . 1 CYS 9 9 SG . 1 . 1 CYS 61 61 SG . . . . . . . . . . . . 5132 1 2 disulfide single . 1 . 1 CYS 22 22 SG . 1 . 1 CYS 46 46 SG . . . . . . . . . . . . 5132 1 3 disulfide single . 1 . 1 CYS 31 31 SG . 1 . 1 CYS 56 56 SG . . . . . . . . . . . . 5132 1 4 disulfide single . 1 . 1 CYS 35 35 SG . 1 . 1 CYS 58 58 SG . . . . . . . . . . . . 5132 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID attm+4 abbreviation 5132 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'trypsin/chymotrypsin inhibitor' 5132 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_attm+4 _Entity.Sf_category entity _Entity.Sf_framecode attm+4 _Entity.Entry_ID 5132 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name attm+4 _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 ; YVEFQGNECLKEYGGDVGFG FCAPRIFPTICYTRCRENKG AKGGRCRWGQGSNVKCLCDF CGDTPQ ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 66 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'all disulfide bound' _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 ; N-terminal residues: YVEF are cloning artifacts; the sequence is numbered from 3 rather than 1 (for comparison purposes with ATT) ; _Entity.DB_query_date 2008-08-19 _Entity.DB_query_revised_last_date 2007-05-31 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 BMRB 5133 . attm . . . . . 106.45 62 100 100 2e-34 . . . . 5132 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID attm+4 abbreviation 5132 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 3 TYR . 5132 1 2 4 VAL . 5132 1 3 5 GLU . 5132 1 4 6 PHE . 5132 1 5 7 GLN . 5132 1 6 8 GLY . 5132 1 7 9 ASN . 5132 1 8 10 GLU . 5132 1 9 11 CYS . 5132 1 10 12 LEU . 5132 1 11 13 LYS . 5132 1 12 14 GLU . 5132 1 13 15 TYR . 5132 1 14 16 GLY . 5132 1 15 17 GLY . 5132 1 16 18 ASP . 5132 1 17 19 VAL . 5132 1 18 20 GLY . 5132 1 19 21 PHE . 5132 1 20 22 GLY . 5132 1 21 23 PHE . 5132 1 22 24 CYS . 5132 1 23 25 ALA . 5132 1 24 26 PRO . 5132 1 25 27 ARG . 5132 1 26 28 ILE . 5132 1 27 29 PHE . 5132 1 28 30 PRO . 5132 1 29 31 THR . 5132 1 30 32 ILE . 5132 1 31 33 CYS . 5132 1 32 34 TYR . 5132 1 33 35 THR . 5132 1 34 36 ARG . 5132 1 35 37 CYS . 5132 1 36 38 ARG . 5132 1 37 39 GLU . 5132 1 38 40 ASN . 5132 1 39 41 LYS . 5132 1 40 42 GLY . 5132 1 41 43 ALA . 5132 1 42 44 LYS . 5132 1 43 45 GLY . 5132 1 44 46 GLY . 5132 1 45 47 ARG . 5132 1 46 48 CYS . 5132 1 47 49 ARG . 5132 1 48 50 TRP . 5132 1 49 51 GLY . 5132 1 50 52 GLN . 5132 1 51 53 GLY . 5132 1 52 54 SER . 5132 1 53 55 ASN . 5132 1 54 56 VAL . 5132 1 55 57 LYS . 5132 1 56 58 CYS . 5132 1 57 59 LEU . 5132 1 58 60 CYS . 5132 1 59 61 ASP . 5132 1 60 62 PHE . 5132 1 61 63 CYS . 5132 1 62 64 GLY . 5132 1 63 65 ASP . 5132 1 64 66 THR . 5132 1 65 67 PRO . 5132 1 66 68 GLN . 5132 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 . TYR 1 1 5132 1 . VAL 2 2 5132 1 . GLU 3 3 5132 1 . PHE 4 4 5132 1 . GLN 5 5 5132 1 . GLY 6 6 5132 1 . ASN 7 7 5132 1 . GLU 8 8 5132 1 . CYS 9 9 5132 1 . LEU 10 10 5132 1 . LYS 11 11 5132 1 . GLU 12 12 5132 1 . TYR 13 13 5132 1 . GLY 14 14 5132 1 . GLY 15 15 5132 1 . ASP 16 16 5132 1 . VAL 17 17 5132 1 . GLY 18 18 5132 1 . PHE 19 19 5132 1 . GLY 20 20 5132 1 . PHE 21 21 5132 1 . CYS 22 22 5132 1 . ALA 23 23 5132 1 . PRO 24 24 5132 1 . ARG 25 25 5132 1 . ILE 26 26 5132 1 . PHE 27 27 5132 1 . PRO 28 28 5132 1 . THR 29 29 5132 1 . ILE 30 30 5132 1 . CYS 31 31 5132 1 . TYR 32 32 5132 1 . THR 33 33 5132 1 . ARG 34 34 5132 1 . CYS 35 35 5132 1 . ARG 36 36 5132 1 . GLU 37 37 5132 1 . ASN 38 38 5132 1 . LYS 39 39 5132 1 . GLY 40 40 5132 1 . ALA 41 41 5132 1 . LYS 42 42 5132 1 . GLY 43 43 5132 1 . GLY 44 44 5132 1 . ARG 45 45 5132 1 . CYS 46 46 5132 1 . ARG 47 47 5132 1 . TRP 48 48 5132 1 . GLY 49 49 5132 1 . GLN 50 50 5132 1 . GLY 51 51 5132 1 . SER 52 52 5132 1 . ASN 53 53 5132 1 . VAL 54 54 5132 1 . LYS 55 55 5132 1 . CYS 56 56 5132 1 . LEU 57 57 5132 1 . CYS 58 58 5132 1 . ASP 59 59 5132 1 . PHE 60 60 5132 1 . CYS 61 61 5132 1 . GLY 62 62 5132 1 . ASP 63 63 5132 1 . THR 64 64 5132 1 . PRO 65 65 5132 1 . GLN 66 66 5132 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 5132 _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 $attm+4 . 3702 . . 'Arabidopsis thaliana' 'Thale cress' . . Eukaryota Viridiplantae Arabidopsis thaliana . . . . . . . . . . . . . 5132 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 5132 _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 $attm+4 . 'recombinant technology' 'Pichia pastoris' 'Pichia pastoris' . . Pichia pastoris GS115 . . . . . pPIC9k/attp . . 'Protein secreted to growth media.' 5132 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 5132 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _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 attm+4 [U-15N] . . 1 $attm+4 . . 1 . . mM . . . . 5132 1 2 'sodium acetate' [U-2H] . . . . . . 50 . . mM . . . . 5132 1 3 DSS . . . . . . . 0.1 . . mM . . . . 5132 1 stop_ save_ ####################### # Sample conditions # ####################### save_Ex-cond _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode Ex-cond _Sample_condition_list.Entry_ID 5132 _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 5.0 0.2 n/a 5132 1 temperature 298 0.5 K 5132 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer1 _NMR_spectrometer.Entry_ID 5132 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DMX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 5132 _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 NMR_spectrometer1 Bruker DMX . 500 . . . 5132 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 5132 _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 '15N HSQC' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5132 1 2 '15N TOCSY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5132 1 3 '15N NOESY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5132 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_ref _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_ref _Chem_shift_reference.Entry_ID 5132 _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.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 DSS 'methyl protons' . . . . ppm 0.0 internal direct 1.0 . . . . . 5132 1 N 15 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.101329118 . . . . . 5132 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_shift_attm+4 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode shift_attm+4 _Assigned_chem_shift_list.Entry_ID 5132 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $Ex-cond _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_ref _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 '15N HSQC' 1 $sample_1 . 5132 1 2 '15N TOCSY' 1 $sample_1 . 5132 1 3 '15N NOESY' 1 $sample_1 . 5132 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.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 7 7 ASN HA H 1 4.634 0.02 . . . . . . . . . . . 5132 1 2 . 1 1 7 7 ASN HB2 H 1 2.777 0.02 . . . . . . . . . . . 5132 1 3 . 1 1 7 7 ASN HB3 H 1 2.777 0.02 . . . . . . . . . . . 5132 1 4 . 1 1 7 7 ASN H H 1 8.32 0.02 . . . . . . . . . . . 5132 1 5 . 1 1 7 7 ASN N N 15 120.061 0.05 . . . . . . . . . . . 5132 1 6 . 1 1 8 8 GLU HA H 1 4.234 0.02 . . . . . . . . . . . 5132 1 7 . 1 1 8 8 GLU HB2 H 1 1.889 0.02 . . . . . . . . . . . 5132 1 8 . 1 1 8 8 GLU HG2 H 1 2.239 0.02 . . . . . . . . . . . 5132 1 9 . 1 1 8 8 GLU HG3 H 1 2.239 0.02 . . . . . . . . . . . 5132 1 10 . 1 1 8 8 GLU H H 1 8.604 0.02 . . . . . . . . . . . 5132 1 11 . 1 1 8 8 GLU N N 15 121.451 0.05 . . . . . . . . . . . 5132 1 12 . 1 1 9 9 CYS HA H 1 4.561 0.02 . . . . . . . . . . . 5132 1 13 . 1 1 9 9 CYS HB2 H 1 3.037 0.02 . . . . . . . . . . . 5132 1 14 . 1 1 9 9 CYS HB3 H 1 2.937 0.02 . . . . . . . . . . . 5132 1 15 . 1 1 9 9 CYS H H 1 8.161 0.02 . . . . . . . . . . . 5132 1 16 . 1 1 9 9 CYS N N 15 118.093 0.05 . . . . . . . . . . . 5132 1 17 . 1 1 10 10 LEU HA H 1 5.636 0.02 . . . . . . . . . . . 5132 1 18 . 1 1 10 10 LEU HB2 H 1 1.737 0.02 . . . . . . . . . . . 5132 1 19 . 1 1 10 10 LEU HB3 H 1 1.143 0.02 . . . . . . . . . . . 5132 1 20 . 1 1 10 10 LEU HD11 H 1 1.471 0.02 . . . . . . . . . . . 5132 1 21 . 1 1 10 10 LEU HD12 H 1 1.471 0.02 . . . . . . . . . . . 5132 1 22 . 1 1 10 10 LEU HD13 H 1 1.471 0.02 . . . . . . . . . . . 5132 1 23 . 1 1 10 10 LEU HD21 H 1 0.673 0.02 . . . . . . . . . . . 5132 1 24 . 1 1 10 10 LEU HD22 H 1 0.673 0.02 . . . . . . . . . . . 5132 1 25 . 1 1 10 10 LEU HD23 H 1 0.673 0.02 . . . . . . . . . . . 5132 1 26 . 1 1 10 10 LEU H H 1 7.784 0.02 . . . . . . . . . . . 5132 1 27 . 1 1 10 10 LEU N N 15 120.034 0.05 . . . . . . . . . . . 5132 1 28 . 1 1 11 11 LYS HA H 1 4.669 0.02 . . . . . . . . . . . 5132 1 29 . 1 1 11 11 LYS HB3 H 1 1.726 0.02 . . . . . . . . . . . 5132 1 30 . 1 1 11 11 LYS H H 1 8.885 0.02 . . . . . . . . . . . 5132 1 31 . 1 1 11 11 LYS N N 15 122.77 0.05 . . . . . . . . . . . 5132 1 32 . 1 1 12 12 GLU HA H 1 4.467 0.02 . . . . . . . . . . . 5132 1 33 . 1 1 12 12 GLU HB2 H 1 2.018 0.02 . . . . . . . . . . . 5132 1 34 . 1 1 12 12 GLU HG2 H 1 2.178 0.02 . . . . . . . . . . . 5132 1 35 . 1 1 12 12 GLU H H 1 9.17 0.02 . . . . . . . . . . . 5132 1 36 . 1 1 12 12 GLU N N 15 125.797 0.05 . . . . . . . . . . . 5132 1 37 . 1 1 13 13 TYR HA H 1 3.892 0.02 . . . . . . . . . . . 5132 1 38 . 1 1 13 13 TYR HB2 H 1 2.851 0.02 . . . . . . . . . . . 5132 1 39 . 1 1 13 13 TYR HB3 H 1 2.639 0.02 . . . . . . . . . . . 5132 1 40 . 1 1 13 13 TYR H H 1 8.609 0.02 . . . . . . . . . . . 5132 1 41 . 1 1 13 13 TYR N N 15 125.501 0.05 . . . . . . . . . . . 5132 1 42 . 1 1 14 14 GLY HA2 H 1 4.458 0.02 . . . . . . . . . . . 5132 1 43 . 1 1 14 14 GLY HA3 H 1 3.466 0.02 . . . . . . . . . . . 5132 1 44 . 1 1 14 14 GLY H H 1 8.466 0.02 . . . . . . . . . . . 5132 1 45 . 1 1 14 14 GLY N N 15 107.894 0.05 . . . . . . . . . . . 5132 1 46 . 1 1 15 15 GLY HA2 H 1 4.182 0.02 . . . . . . . . . . . 5132 1 47 . 1 1 15 15 GLY HA3 H 1 3.757 0.02 . . . . . . . . . . . 5132 1 48 . 1 1 15 15 GLY H H 1 8.464 0.02 . . . . . . . . . . . 5132 1 49 . 1 1 15 15 GLY N N 15 113.313 0.05 . . . . . . . . . . . 5132 1 50 . 1 1 16 16 ASP HA H 1 4.896 0.02 . . . . . . . . . . . 5132 1 51 . 1 1 16 16 ASP HB2 H 1 2.761 0.02 . . . . . . . . . . . 5132 1 52 . 1 1 16 16 ASP HB3 H 1 2.456 0.02 . . . . . . . . . . . 5132 1 53 . 1 1 16 16 ASP H H 1 8.72 0.02 . . . . . . . . . . . 5132 1 54 . 1 1 16 16 ASP N N 15 123.165 0.05 . . . . . . . . . . . 5132 1 55 . 1 1 17 17 VAL HA H 1 3.859 0.02 . . . . . . . . . . . 5132 1 56 . 1 1 17 17 VAL HG11 H 1 0.452 0.02 . . . . . . . . . . . 5132 1 57 . 1 1 17 17 VAL HG12 H 1 0.452 0.02 . . . . . . . . . . . 5132 1 58 . 1 1 17 17 VAL HG13 H 1 0.452 0.02 . . . . . . . . . . . 5132 1 59 . 1 1 17 17 VAL HG21 H 1 0.119 0.02 . . . . . . . . . . . 5132 1 60 . 1 1 17 17 VAL HG22 H 1 0.119 0.02 . . . . . . . . . . . 5132 1 61 . 1 1 17 17 VAL HG23 H 1 0.119 0.02 . . . . . . . . . . . 5132 1 62 . 1 1 17 17 VAL H H 1 7.132 0.02 . . . . . . . . . . . 5132 1 63 . 1 1 17 17 VAL N N 15 112.038 0.05 . . . . . . . . . . . 5132 1 64 . 1 1 18 18 GLY HA2 H 1 3.675 0.02 . . . . . . . . . . . 5132 1 65 . 1 1 18 18 GLY HA3 H 1 2.974 0.02 . . . . . . . . . . . 5132 1 66 . 1 1 18 18 GLY H H 1 8.299 0.02 . . . . . . . . . . . 5132 1 67 . 1 1 18 18 GLY N N 15 110.158 0.05 . . . . . . . . . . . 5132 1 68 . 1 1 19 19 PHE HA H 1 3.654 0.02 . . . . . . . . . . . 5132 1 69 . 1 1 19 19 PHE HB3 H 1 2.929 0.02 . . . . . . . . . . . 5132 1 70 . 1 1 19 19 PHE H H 1 8.767 0.02 . . . . . . . . . . . 5132 1 71 . 1 1 19 19 PHE N N 15 123.816 0.05 . . . . . . . . . . . 5132 1 72 . 1 1 20 20 GLY HA2 H 1 3.818 0.02 . . . . . . . . . . . 5132 1 73 . 1 1 20 20 GLY HA3 H 1 3.818 0.02 . . . . . . . . . . . 5132 1 74 . 1 1 20 20 GLY H H 1 8.476 0.02 . . . . . . . . . . . 5132 1 75 . 1 1 20 20 GLY N N 15 107.014 0.05 . . . . . . . . . . . 5132 1 76 . 1 1 21 21 PHE HA H 1 4.737 0.02 . . . . . . . . . . . 5132 1 77 . 1 1 21 21 PHE HB2 H 1 2.93 0.02 . . . . . . . . . . . 5132 1 78 . 1 1 21 21 PHE HB3 H 1 2.693 0.02 . . . . . . . . . . . 5132 1 79 . 1 1 21 21 PHE H H 1 7.882 0.02 . . . . . . . . . . . 5132 1 80 . 1 1 21 21 PHE N N 15 115.872 0.05 . . . . . . . . . . . 5132 1 81 . 1 1 22 22 CYS HA H 1 4.894 0.02 . . . . . . . . . . . 5132 1 82 . 1 1 22 22 CYS HB2 H 1 2.828 0.02 . . . . . . . . . . . 5132 1 83 . 1 1 22 22 CYS HB3 H 1 2.546 0.02 . . . . . . . . . . . 5132 1 84 . 1 1 22 22 CYS H H 1 8.17 0.02 . . . . . . . . . . . 5132 1 85 . 1 1 22 22 CYS N N 15 119.08 0.05 . . . . . . . . . . . 5132 1 86 . 1 1 23 23 ALA H H 1 8.596 0.02 . . . . . . . . . . . 5132 1 87 . 1 1 25 25 ARG HA H 1 4.271 0.02 . . . . . . . . . . . 5132 1 88 . 1 1 25 25 ARG HD2 H 1 3.169 0.02 . . . . . . . . . . . 5132 1 89 . 1 1 25 25 ARG HG2 H 1 1.63 0.02 . . . . . . . . . . . 5132 1 90 . 1 1 26 26 ILE HA H 1 4.149 0.02 . . . . . . . . . . . 5132 1 91 . 1 1 26 26 ILE HB H 1 1.553 0.02 . . . . . . . . . . . 5132 1 92 . 1 1 26 26 ILE HG12 H 1 1.295 0.02 . . . . . . . . . . . 5132 1 93 . 1 1 26 26 ILE H H 1 7.345 0.02 . . . . . . . . . . . 5132 1 94 . 1 1 26 26 ILE N N 15 125.081 0.05 . . . . . . . . . . . 5132 1 95 . 1 1 27 27 PHE H H 1 8.128 0.02 . . . . . . . . . . . 5132 1 96 . 1 1 27 27 PHE N N 15 125.35 0.05 . . . . . . . . . . . 5132 1 97 . 1 1 29 29 THR HA H 1 4.149 0.02 . . . . . . . . . . . 5132 1 98 . 1 1 29 29 THR HB H 1 4.589 0.02 . . . . . . . . . . . 5132 1 99 . 1 1 29 29 THR H H 1 8.318 0.02 . . . . . . . . . . . 5132 1 100 . 1 1 29 29 THR N N 15 110.734 0.05 . . . . . . . . . . . 5132 1 101 . 1 1 30 30 ILE HA H 1 3.472 0.02 . . . . . . . . . . . 5132 1 102 . 1 1 30 30 ILE HB H 1 2.036 0.02 . . . . . . . . . . . 5132 1 103 . 1 1 30 30 ILE H H 1 8.248 0.02 . . . . . . . . . . . 5132 1 104 . 1 1 30 30 ILE N N 15 121.719 0.05 . . . . . . . . . . . 5132 1 105 . 1 1 31 31 CYS HA H 1 3.882 0.02 . . . . . . . . . . . 5132 1 106 . 1 1 31 31 CYS HB2 H 1 2.857 0.02 . . . . . . . . . . . 5132 1 107 . 1 1 31 31 CYS HB3 H 1 2.7 0.02 . . . . . . . . . . . 5132 1 108 . 1 1 31 31 CYS H H 1 7.139 0.02 . . . . . . . . . . . 5132 1 109 . 1 1 31 31 CYS N N 15 115.158 0.05 . . . . . . . . . . . 5132 1 110 . 1 1 32 32 TYR HA H 1 3.384 0.02 . . . . . . . . . . . 5132 1 111 . 1 1 32 32 TYR HB2 H 1 2.799 0.02 . . . . . . . . . . . 5132 1 112 . 1 1 32 32 TYR H H 1 7.792 0.02 . . . . . . . . . . . 5132 1 113 . 1 1 32 32 TYR N N 15 121.775 0.05 . . . . . . . . . . . 5132 1 114 . 1 1 33 33 THR HA H 1 3.572 0.02 . . . . . . . . . . . 5132 1 115 . 1 1 33 33 THR HB H 1 3.925 0.02 . . . . . . . . . . . 5132 1 116 . 1 1 33 33 THR H H 1 7.968 0.02 . . . . . . . . . . . 5132 1 117 . 1 1 33 33 THR N N 15 117.571 0.05 . . . . . . . . . . . 5132 1 118 . 1 1 34 34 ARG HA H 1 3.945 0.02 . . . . . . . . . . . 5132 1 119 . 1 1 34 34 ARG HB2 H 1 1.451 0.02 . . . . . . . . . . . 5132 1 120 . 1 1 34 34 ARG HB3 H 1 1.205 0.02 . . . . . . . . . . . 5132 1 121 . 1 1 34 34 ARG HD2 H 1 2.885 0.02 . . . . . . . . . . . 5132 1 122 . 1 1 34 34 ARG HD3 H 1 2.472 0.02 . . . . . . . . . . . 5132 1 123 . 1 1 34 34 ARG H H 1 9.179 0.02 . . . . . . . . . . . 5132 1 124 . 1 1 34 34 ARG N N 15 121.57 0.05 . . . . . . . . . . . 5132 1 125 . 1 1 35 35 CYS HA H 1 4.126 0.02 . . . . . . . . . . . 5132 1 126 . 1 1 35 35 CYS HB2 H 1 2.683 0.02 . . . . . . . . . . . 5132 1 127 . 1 1 35 35 CYS HB3 H 1 2.32 0.02 . . . . . . . . . . . 5132 1 128 . 1 1 35 35 CYS H H 1 8.569 0.02 . . . . . . . . . . . 5132 1 129 . 1 1 35 35 CYS N N 15 120.345 0.05 . . . . . . . . . . . 5132 1 130 . 1 1 36 36 ARG HA H 1 3.896 0.02 . . . . . . . . . . . 5132 1 131 . 1 1 36 36 ARG HB3 H 1 1.533 0.02 . . . . . . . . . . . 5132 1 132 . 1 1 36 36 ARG H H 1 7.321 0.02 . . . . . . . . . . . 5132 1 133 . 1 1 36 36 ARG N N 15 120.908 0.05 . . . . . . . . . . . 5132 1 134 . 1 1 37 37 GLU HA H 1 3.954 0.02 . . . . . . . . . . . 5132 1 135 . 1 1 37 37 GLU HB2 H 1 1.898 0.02 . . . . . . . . . . . 5132 1 136 . 1 1 37 37 GLU HB3 H 1 1.898 0.02 . . . . . . . . . . . 5132 1 137 . 1 1 37 37 GLU HG2 H 1 2.405 0.02 . . . . . . . . . . . 5132 1 138 . 1 1 37 37 GLU HG3 H 1 2.162 0.02 . . . . . . . . . . . 5132 1 139 . 1 1 37 37 GLU H H 1 8.526 0.02 . . . . . . . . . . . 5132 1 140 . 1 1 37 37 GLU N N 15 117.873 0.05 . . . . . . . . . . . 5132 1 141 . 1 1 38 38 ASN HA H 1 4.959 0.02 . . . . . . . . . . . 5132 1 142 . 1 1 38 38 ASN HB2 H 1 3.088 0.02 . . . . . . . . . . . 5132 1 143 . 1 1 38 38 ASN HB3 H 1 2.893 0.02 . . . . . . . . . . . 5132 1 144 . 1 1 38 38 ASN H H 1 8.665 0.02 . . . . . . . . . . . 5132 1 145 . 1 1 38 38 ASN N N 15 113.763 0.05 . . . . . . . . . . . 5132 1 146 . 1 1 39 39 LYS HA H 1 4.75 0.02 . . . . . . . . . . . 5132 1 147 . 1 1 39 39 LYS HB2 H 1 2.362 0.02 . . . . . . . . . . . 5132 1 148 . 1 1 39 39 LYS HB3 H 1 2.098 0.02 . . . . . . . . . . . 5132 1 149 . 1 1 39 39 LYS H H 1 6.982 0.02 . . . . . . . . . . . 5132 1 150 . 1 1 39 39 LYS N N 15 115.14 0.05 . . . . . . . . . . . 5132 1 151 . 1 1 40 40 GLY HA2 H 1 3.92 0.02 . . . . . . . . . . . 5132 1 152 . 1 1 40 40 GLY HA3 H 1 3.92 0.02 . . . . . . . . . . . 5132 1 153 . 1 1 40 40 GLY H H 1 7.514 0.02 . . . . . . . . . . . 5132 1 154 . 1 1 40 40 GLY N N 15 108.736 0.05 . . . . . . . . . . . 5132 1 155 . 1 1 41 41 ALA HA H 1 3.829 0.02 . . . . . . . . . . . 5132 1 156 . 1 1 41 41 ALA HB1 H 1 0.439 0.02 . . . . . . . . . . . 5132 1 157 . 1 1 41 41 ALA HB2 H 1 0.439 0.02 . . . . . . . . . . . 5132 1 158 . 1 1 41 41 ALA HB3 H 1 0.439 0.02 . . . . . . . . . . . 5132 1 159 . 1 1 41 41 ALA H H 1 7.159 0.02 . . . . . . . . . . . 5132 1 160 . 1 1 41 41 ALA N N 15 121.206 0.05 . . . . . . . . . . . 5132 1 161 . 1 1 42 42 LYS HA H 1 4.016 0.02 . . . . . . . . . . . 5132 1 162 . 1 1 42 42 LYS HB2 H 1 1.414 0.02 . . . . . . . . . . . 5132 1 163 . 1 1 42 42 LYS HB3 H 1 1.292 0.02 . . . . . . . . . . . 5132 1 164 . 1 1 42 42 LYS H H 1 7.895 0.02 . . . . . . . . . . . 5132 1 165 . 1 1 42 42 LYS N N 15 117.663 0.05 . . . . . . . . . . . 5132 1 166 . 1 1 43 43 GLY HA2 H 1 3.875 0.02 . . . . . . . . . . . 5132 1 167 . 1 1 43 43 GLY HA3 H 1 2.955 0.02 . . . . . . . . . . . 5132 1 168 . 1 1 43 43 GLY H H 1 7.323 0.02 . . . . . . . . . . . 5132 1 169 . 1 1 43 43 GLY N N 15 105.298 0.05 . . . . . . . . . . . 5132 1 170 . 1 1 44 44 GLY HA2 H 1 4.807 0.02 . . . . . . . . . . . 5132 1 171 . 1 1 44 44 GLY HA3 H 1 3.844 0.02 . . . . . . . . . . . 5132 1 172 . 1 1 44 44 GLY H H 1 7.441 0.02 . . . . . . . . . . . 5132 1 173 . 1 1 44 44 GLY N N 15 110.729 0.05 . . . . . . . . . . . 5132 1 174 . 1 1 45 45 ARG HA H 1 4.682 0.02 . . . . . . . . . . . 5132 1 175 . 1 1 45 45 ARG HB2 H 1 1.871 0.02 . . . . . . . . . . . 5132 1 176 . 1 1 45 45 ARG HB3 H 1 1.871 0.02 . . . . . . . . . . . 5132 1 177 . 1 1 45 45 ARG H H 1 9.666 0.02 . . . . . . . . . . . 5132 1 178 . 1 1 45 45 ARG N N 15 121.864 0.05 . . . . . . . . . . . 5132 1 179 . 1 1 46 46 CYS HA H 1 5.133 0.02 . . . . . . . . . . . 5132 1 180 . 1 1 46 46 CYS HB2 H 1 3.32 0.02 . . . . . . . . . . . 5132 1 181 . 1 1 46 46 CYS HB3 H 1 2.2 0.02 . . . . . . . . . . . 5132 1 182 . 1 1 46 46 CYS H H 1 8.847 0.02 . . . . . . . . . . . 5132 1 183 . 1 1 46 46 CYS N N 15 123.243 0.05 . . . . . . . . . . . 5132 1 184 . 1 1 47 47 ARG HA H 1 4.714 0.02 . . . . . . . . . . . 5132 1 185 . 1 1 47 47 ARG HB2 H 1 1.664 0.02 . . . . . . . . . . . 5132 1 186 . 1 1 47 47 ARG HB3 H 1 1.664 0.02 . . . . . . . . . . . 5132 1 187 . 1 1 47 47 ARG H H 1 8.954 0.02 . . . . . . . . . . . 5132 1 188 . 1 1 47 47 ARG N N 15 127.078 0.05 . . . . . . . . . . . 5132 1 189 . 1 1 48 48 TRP HA H 1 4.373 0.02 . . . . . . . . . . . 5132 1 190 . 1 1 48 48 TRP HB2 H 1 3.397 0.02 . . . . . . . . . . . 5132 1 191 . 1 1 48 48 TRP HB3 H 1 3.096 0.02 . . . . . . . . . . . 5132 1 192 . 1 1 48 48 TRP H H 1 9.299 0.02 . . . . . . . . . . . 5132 1 193 . 1 1 48 48 TRP N N 15 133.12 0.05 . . . . . . . . . . . 5132 1 194 . 1 1 49 49 GLY HA2 H 1 4.426 0.02 . . . . . . . . . . . 5132 1 195 . 1 1 49 49 GLY HA3 H 1 3.599 0.02 . . . . . . . . . . . 5132 1 196 . 1 1 49 49 GLY H H 1 8.708 0.02 . . . . . . . . . . . 5132 1 197 . 1 1 49 49 GLY N N 15 114.208 0.05 . . . . . . . . . . . 5132 1 198 . 1 1 50 50 GLN HA H 1 4.382 0.02 . . . . . . . . . . . 5132 1 199 . 1 1 50 50 GLN HB2 H 1 2.074 0.02 . . . . . . . . . . . 5132 1 200 . 1 1 50 50 GLN HB3 H 1 1.973 0.02 . . . . . . . . . . . 5132 1 201 . 1 1 50 50 GLN H H 1 8.659 0.02 . . . . . . . . . . . 5132 1 202 . 1 1 50 50 GLN N N 15 123.941 0.05 . . . . . . . . . . . 5132 1 203 . 1 1 51 51 GLY HA2 H 1 3.917 0.02 . . . . . . . . . . . 5132 1 204 . 1 1 51 51 GLY HA3 H 1 3.749 0.02 . . . . . . . . . . . 5132 1 205 . 1 1 51 51 GLY H H 1 8.842 0.02 . . . . . . . . . . . 5132 1 206 . 1 1 51 51 GLY N N 15 113.814 0.05 . . . . . . . . . . . 5132 1 207 . 1 1 52 52 SER HA H 1 4.636 0.02 . . . . . . . . . . . 5132 1 208 . 1 1 52 52 SER HB2 H 1 3.887 0.02 . . . . . . . . . . . 5132 1 209 . 1 1 52 52 SER HB3 H 1 3.887 0.02 . . . . . . . . . . . 5132 1 210 . 1 1 52 52 SER H H 1 8.651 0.02 . . . . . . . . . . . 5132 1 211 . 1 1 52 52 SER N N 15 120.295 0.05 . . . . . . . . . . . 5132 1 212 . 1 1 53 53 ASN HA H 1 4.617 0.02 . . . . . . . . . . . 5132 1 213 . 1 1 53 53 ASN HB2 H 1 2.865 0.02 . . . . . . . . . . . 5132 1 214 . 1 1 53 53 ASN HB3 H 1 2.756 0.02 . . . . . . . . . . . 5132 1 215 . 1 1 53 53 ASN H H 1 7.892 0.02 . . . . . . . . . . . 5132 1 216 . 1 1 53 53 ASN N N 15 121.54 0.05 . . . . . . . . . . . 5132 1 217 . 1 1 54 54 VAL HA H 1 4.421 0.02 . . . . . . . . . . . 5132 1 218 . 1 1 54 54 VAL HB H 1 1.072 0.02 . . . . . . . . . . . 5132 1 219 . 1 1 54 54 VAL HG21 H 1 -0.622 0.02 . . . . . . . . . . . 5132 1 220 . 1 1 54 54 VAL HG22 H 1 -0.622 0.02 . . . . . . . . . . . 5132 1 221 . 1 1 54 54 VAL HG23 H 1 -0.622 0.02 . . . . . . . . . . . 5132 1 222 . 1 1 54 54 VAL H H 1 7.91 0.02 . . . . . . . . . . . 5132 1 223 . 1 1 54 54 VAL N N 15 123.357 0.05 . . . . . . . . . . . 5132 1 224 . 1 1 55 55 LYS HA H 1 4.536 0.02 . . . . . . . . . . . 5132 1 225 . 1 1 55 55 LYS HB2 H 1 1.478 0.02 . . . . . . . . . . . 5132 1 226 . 1 1 55 55 LYS HB3 H 1 1.478 0.02 . . . . . . . . . . . 5132 1 227 . 1 1 55 55 LYS H H 1 7.68 0.02 . . . . . . . . . . . 5132 1 228 . 1 1 55 55 LYS N N 15 124.471 0.05 . . . . . . . . . . . 5132 1 229 . 1 1 56 56 CYS HA H 1 4.957 0.02 . . . . . . . . . . . 5132 1 230 . 1 1 56 56 CYS HB2 H 1 2.728 0.02 . . . . . . . . . . . 5132 1 231 . 1 1 56 56 CYS HB3 H 1 2.419 0.02 . . . . . . . . . . . 5132 1 232 . 1 1 56 56 CYS H H 1 9.514 0.02 . . . . . . . . . . . 5132 1 233 . 1 1 56 56 CYS N N 15 121.587 0.05 . . . . . . . . . . . 5132 1 234 . 1 1 57 57 LEU HA H 1 4.567 0.02 . . . . . . . . . . . 5132 1 235 . 1 1 57 57 LEU HB2 H 1 1.829 0.02 . . . . . . . . . . . 5132 1 236 . 1 1 57 57 LEU HB3 H 1 1.012 0.02 . . . . . . . . . . . 5132 1 237 . 1 1 57 57 LEU H H 1 9.106 0.02 . . . . . . . . . . . 5132 1 238 . 1 1 57 57 LEU N N 15 130.213 0.05 . . . . . . . . . . . 5132 1 239 . 1 1 58 58 CYS HA H 1 5.042 0.02 . . . . . . . . . . . 5132 1 240 . 1 1 58 58 CYS HB2 H 1 2.926 0.02 . . . . . . . . . . . 5132 1 241 . 1 1 58 58 CYS HB3 H 1 2.349 0.02 . . . . . . . . . . . 5132 1 242 . 1 1 58 58 CYS H H 1 8.991 0.02 . . . . . . . . . . . 5132 1 243 . 1 1 58 58 CYS N N 15 122.275 0.05 . . . . . . . . . . . 5132 1 244 . 1 1 59 59 ASP HA H 1 5.232 0.02 . . . . . . . . . . . 5132 1 245 . 1 1 59 59 ASP HB2 H 1 2.438 0.02 . . . . . . . . . . . 5132 1 246 . 1 1 59 59 ASP HB3 H 1 1.951 0.02 . . . . . . . . . . . 5132 1 247 . 1 1 59 59 ASP H H 1 7.86 0.02 . . . . . . . . . . . 5132 1 248 . 1 1 59 59 ASP N N 15 123.159 0.05 . . . . . . . . . . . 5132 1 249 . 1 1 60 60 PHE HA H 1 4.249 0.02 . . . . . . . . . . . 5132 1 250 . 1 1 60 60 PHE H H 1 9.706 0.02 . . . . . . . . . . . 5132 1 251 . 1 1 60 60 PHE N N 15 125.818 0.05 . . . . . . . . . . . 5132 1 252 . 1 1 61 61 CYS HA H 1 4.499 0.02 . . . . . . . . . . . 5132 1 253 . 1 1 61 61 CYS HB2 H 1 3.627 0.02 . . . . . . . . . . . 5132 1 254 . 1 1 61 61 CYS HB3 H 1 3.01 0.02 . . . . . . . . . . . 5132 1 255 . 1 1 61 61 CYS H H 1 9.197 0.02 . . . . . . . . . . . 5132 1 256 . 1 1 61 61 CYS N N 15 120.582 0.05 . . . . . . . . . . . 5132 1 257 . 1 1 62 62 GLY HA2 H 1 3.932 0.02 . . . . . . . . . . . 5132 1 258 . 1 1 62 62 GLY HA3 H 1 3.825 0.02 . . . . . . . . . . . 5132 1 259 . 1 1 62 62 GLY H H 1 8.636 0.02 . . . . . . . . . . . 5132 1 260 . 1 1 62 62 GLY N N 15 111.438 0.05 . . . . . . . . . . . 5132 1 261 . 1 1 63 63 ASP HA H 1 4.615 0.02 . . . . . . . . . . . 5132 1 262 . 1 1 63 63 ASP HB2 H 1 2.74 0.02 . . . . . . . . . . . 5132 1 263 . 1 1 63 63 ASP HB3 H 1 2.472 0.02 . . . . . . . . . . . 5132 1 264 . 1 1 63 63 ASP H H 1 8.062 0.02 . . . . . . . . . . . 5132 1 265 . 1 1 63 63 ASP N N 15 119.968 0.05 . . . . . . . . . . . 5132 1 266 . 1 1 64 64 THR HA H 1 4.448 0.02 . . . . . . . . . . . 5132 1 267 . 1 1 64 64 THR HB H 1 4.032 0.02 . . . . . . . . . . . 5132 1 268 . 1 1 64 64 THR H H 1 8.091 0.02 . . . . . . . . . . . 5132 1 269 . 1 1 64 64 THR N N 15 119.49 0.05 . . . . . . . . . . . 5132 1 270 . 1 1 66 66 GLN HA H 1 4.146 0.02 . . . . . . . . . . . 5132 1 271 . 1 1 66 66 GLN HB2 H 1 2.019 0.02 . . . . . . . . . . . 5132 1 272 . 1 1 66 66 GLN HB3 H 1 1.892 0.02 . . . . . . . . . . . 5132 1 273 . 1 1 66 66 GLN H H 1 7.457 0.02 . . . . . . . . . . . 5132 1 274 . 1 1 66 66 GLN N N 15 126.26 0.05 . . . . . . . . . . . 5132 1 stop_ save_