data_5551 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 5551 _Entry.Title ; Homonuclear chemical shift assignment for LEKTI domain 6 (HF7665) ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2002-10-08 _Entry.Accession_date 2002-10-08 _Entry.Last_release_date 2002-10-08 _Entry.Original_release_date 2002-10-08 _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 Thomas Lauber . . . . 5551 2 Paul Roesch . . . . 5551 3 Ute Marx . C. . . 5551 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 5551 coupling_constants 1 5551 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 449 5551 'coupling constants' 24 5551 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 . . 2003-04-23 . original BMRB . 5551 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 1H0Z 'BMRB Entry Tracking System' 5551 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 5551 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code 22571157 _Citation.DOI . _Citation.PubMed_ID 12684009 _Citation.Full_citation . _Citation.Title ; Homologous Proteins with Different Folds: The Three-dimensional Structures of Domains One and Six of the Multiple Kazal-type Inhibitor LEKTI ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Mol. Biol.' _Citation.Journal_name_full 'Journal of Molecular Biology' _Citation.Journal_volume 328 _Citation.Journal_issue 1 _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 205 _Citation.Page_last 219 _Citation.Year 2003 _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 Thomas Lauber . . . . 5551 1 2 Axel Schulz . . . . 5551 1 3 Kristian Schweimer . . . . 5551 1 4 Knut Adermann . . . . 5551 1 5 Ute Marx . C. . . 5551 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_LEKTI_domain_6_(HF7665) _Assembly.Sf_category assembly _Assembly.Sf_framecode system_LEKTI_domain_6_(HF7665) _Assembly.Entry_ID 5551 _Assembly.ID 1 _Assembly.Name 'LEKTI domain 6 (HF7665) monomer' _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 5551 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 HF7665 1 $HF7665 . . . native . . . . . 5551 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 12 12 SG . 1 . 1 CYS 48 48 SG . . . . . . . . . . . . 5551 1 2 disulfide single . 1 . 1 CYS 26 26 SG . 1 . 1 CYS 45 45 SG . . . . . . . . . . . . 5551 1 stop_ loop_ _Assembly_db_link.Author_supplied _Assembly_db_link.Database_code _Assembly_db_link.Accession_code _Assembly_db_link.Entry_mol_code _Assembly_db_link.Entry_mol_name _Assembly_db_link.Entry_experimental_method _Assembly_db_link.Entry_structure_resolution _Assembly_db_link.Entry_relation_type _Assembly_db_link.Entry_details _Assembly_db_link.Entry_ID _Assembly_db_link.Assembly_ID yes PDB 1H0Z . . . . . . 5551 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'LEKTI domain 6 (HF7665)' abbreviation 5551 1 'LEKTI domain 6 (HF7665) monomer' system 5551 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID Kazal-type 5551 1 'temporary serine proteinase inhibitor' 5551 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_HF7665 _Entity.Sf_category entity _Entity.Sf_framecode HF7665 _Entity.Entry_ID 5551 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'LEKTI domain 6' _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 ; ESGKATSYAELCNEYRKLVR NGKLACTRENDPIQGPDGKV HGNTCSMCEVFFQAEEEEKK KKEGESRN ; _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 68 _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 7665 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date 2008-08-19 _Entity.DB_query_revised_last_date 2008-08-19 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 1H0Z . 'Lekti Domain Six' . . . . . 100.00 68 100.00 100.00 4.89e-32 . . . . 5551 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID HF7665 abbreviation 5551 1 'LEKTI domain 6' common 5551 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 . GLU . 5551 1 2 . SER . 5551 1 3 . GLY . 5551 1 4 . LYS . 5551 1 5 . ALA . 5551 1 6 . THR . 5551 1 7 . SER . 5551 1 8 . TYR . 5551 1 9 . ALA . 5551 1 10 . GLU . 5551 1 11 . LEU . 5551 1 12 . CYS . 5551 1 13 . ASN . 5551 1 14 . GLU . 5551 1 15 . TYR . 5551 1 16 . ARG . 5551 1 17 . LYS . 5551 1 18 . LEU . 5551 1 19 . VAL . 5551 1 20 . ARG . 5551 1 21 . ASN . 5551 1 22 . GLY . 5551 1 23 . LYS . 5551 1 24 . LEU . 5551 1 25 . ALA . 5551 1 26 . CYS . 5551 1 27 . THR . 5551 1 28 . ARG . 5551 1 29 . GLU . 5551 1 30 . ASN . 5551 1 31 . ASP . 5551 1 32 . PRO . 5551 1 33 . ILE . 5551 1 34 . GLN . 5551 1 35 . GLY . 5551 1 36 . PRO . 5551 1 37 . ASP . 5551 1 38 . GLY . 5551 1 39 . LYS . 5551 1 40 . VAL . 5551 1 41 . HIS . 5551 1 42 . GLY . 5551 1 43 . ASN . 5551 1 44 . THR . 5551 1 45 . CYS . 5551 1 46 . SER . 5551 1 47 . MET . 5551 1 48 . CYS . 5551 1 49 . GLU . 5551 1 50 . VAL . 5551 1 51 . PHE . 5551 1 52 . PHE . 5551 1 53 . GLN . 5551 1 54 . ALA . 5551 1 55 . GLU . 5551 1 56 . GLU . 5551 1 57 . GLU . 5551 1 58 . GLU . 5551 1 59 . LYS . 5551 1 60 . LYS . 5551 1 61 . LYS . 5551 1 62 . LYS . 5551 1 63 . GLU . 5551 1 64 . GLY . 5551 1 65 . GLU . 5551 1 66 . SER . 5551 1 67 . ARG . 5551 1 68 . ASN . 5551 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 . GLU 1 1 5551 1 . SER 2 2 5551 1 . GLY 3 3 5551 1 . LYS 4 4 5551 1 . ALA 5 5 5551 1 . THR 6 6 5551 1 . SER 7 7 5551 1 . TYR 8 8 5551 1 . ALA 9 9 5551 1 . GLU 10 10 5551 1 . LEU 11 11 5551 1 . CYS 12 12 5551 1 . ASN 13 13 5551 1 . GLU 14 14 5551 1 . TYR 15 15 5551 1 . ARG 16 16 5551 1 . LYS 17 17 5551 1 . LEU 18 18 5551 1 . VAL 19 19 5551 1 . ARG 20 20 5551 1 . ASN 21 21 5551 1 . GLY 22 22 5551 1 . LYS 23 23 5551 1 . LEU 24 24 5551 1 . ALA 25 25 5551 1 . CYS 26 26 5551 1 . THR 27 27 5551 1 . ARG 28 28 5551 1 . GLU 29 29 5551 1 . ASN 30 30 5551 1 . ASP 31 31 5551 1 . PRO 32 32 5551 1 . ILE 33 33 5551 1 . GLN 34 34 5551 1 . GLY 35 35 5551 1 . PRO 36 36 5551 1 . ASP 37 37 5551 1 . GLY 38 38 5551 1 . LYS 39 39 5551 1 . VAL 40 40 5551 1 . HIS 41 41 5551 1 . GLY 42 42 5551 1 . ASN 43 43 5551 1 . THR 44 44 5551 1 . CYS 45 45 5551 1 . SER 46 46 5551 1 . MET 47 47 5551 1 . CYS 48 48 5551 1 . GLU 49 49 5551 1 . VAL 50 50 5551 1 . PHE 51 51 5551 1 . PHE 52 52 5551 1 . GLN 53 53 5551 1 . ALA 54 54 5551 1 . GLU 55 55 5551 1 . GLU 56 56 5551 1 . GLU 57 57 5551 1 . GLU 58 58 5551 1 . LYS 59 59 5551 1 . LYS 60 60 5551 1 . LYS 61 61 5551 1 . LYS 62 62 5551 1 . GLU 63 63 5551 1 . GLY 64 64 5551 1 . GLU 65 65 5551 1 . SER 66 66 5551 1 . ARG 67 67 5551 1 . ASN 68 68 5551 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 5551 _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 $HF7665 . 9606 . . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . 'mucous epithelia and associated glands' . . . . . . blood . 'SPINK 5' . 5551 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 5551 _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 $HF7665 . 'purified from the natural source' . . . . . . . . . . . . . . . ; Native LEKTI domain 6 (HF7665) was isolated from a peptide library generated from human blood ultrafiltrate. ; 5551 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 5551 _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 'LEKTI domain 6' . . . 1 $HF7665 . . 2.0 . . mM . . . . 5551 1 stop_ save_ ####################### # Sample conditions # ####################### save_Ex-cond_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode Ex-cond_1 _Sample_condition_list.Entry_ID 5551 _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 4.0 0.2 n/a 5551 1 temperature 298 1 K 5551 1 stop_ save_ ############################ # Computer software used # ############################ save_NDee _Software.Sf_category software _Software.Sf_framecode NDee _Software.Entry_ID 5551 _Software.ID 1 _Software.Type . _Software.Name NDEE _Software.Version . _Software.DOI . _Software.Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer _NMR_spectrometer.Entry_ID 5551 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 5551 _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_spectrometer Bruker DRX . 600 . . . 5551 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 5551 _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 clean-TOCSY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5551 1 2 NOESY . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5551 1 3 DQF-COSY . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5551 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference _Chem_shift_reference.Entry_ID 5551 _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 . . . . . 5551 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_set_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode shift_set_1 _Assigned_chem_shift_list.Entry_ID 5551 _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_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _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 clean-TOCSY' 1 $sample_1 . 5551 1 2 NOESY 1 $sample_1 . 5551 1 3 DQF-COSY 1 $sample_1 . 5551 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 1 1 GLU HA H 1 4.14 0.02 . 1 . . . . . . . . . 5551 1 2 . 1 1 1 1 GLU HB2 H 1 2.19 0.02 . 1 . . . . . . . . . 5551 1 3 . 1 1 1 1 GLU HB3 H 1 2.19 0.02 . 1 . . . . . . . . . 5551 1 4 . 1 1 1 1 GLU HG2 H 1 2.50 0.02 . 1 . . . . . . . . . 5551 1 5 . 1 1 1 1 GLU HG3 H 1 2.50 0.02 . 1 . . . . . . . . . 5551 1 6 . 1 1 2 2 SER H H 1 8.87 0.02 . 1 . . . . . . . . . 5551 1 7 . 1 1 2 2 SER HA H 1 4.55 0.02 . 1 . . . . . . . . . 5551 1 8 . 1 1 2 2 SER HB2 H 1 4.77 0.02 . 2 . . . . . . . . . 5551 1 9 . 1 1 2 2 SER HB3 H 1 3.91 0.02 . 2 . . . . . . . . . 5551 1 10 . 1 1 3 3 GLY H H 1 8.55 0.02 . 1 . . . . . . . . . 5551 1 11 . 1 1 3 3 GLY HA2 H 1 4.45 0.02 . 2 . . . . . . . . . 5551 1 12 . 1 1 3 3 GLY HA3 H 1 3.98 0.02 . 2 . . . . . . . . . 5551 1 13 . 1 1 4 4 LYS H H 1 8.21 0.02 . 1 . . . . . . . . . 5551 1 14 . 1 1 4 4 LYS HA H 1 4.32 0.02 . 1 . . . . . . . . . 5551 1 15 . 1 1 4 4 LYS HB2 H 1 1.82 0.02 . 1 . . . . . . . . . 5551 1 16 . 1 1 4 4 LYS HB3 H 1 1.82 0.02 . 1 . . . . . . . . . 5551 1 17 . 1 1 4 4 LYS HG2 H 1 1.44 0.02 . 2 . . . . . . . . . 5551 1 18 . 1 1 4 4 LYS HG3 H 1 1.38 0.02 . 2 . . . . . . . . . 5551 1 19 . 1 1 4 4 LYS HD2 H 1 1.72 0.02 . 2 . . . . . . . . . 5551 1 20 . 1 1 4 4 LYS HD3 H 1 1.65 0.02 . 2 . . . . . . . . . 5551 1 21 . 1 1 4 4 LYS HE2 H 1 3.01 0.02 . 1 . . . . . . . . . 5551 1 22 . 1 1 4 4 LYS HE3 H 1 3.01 0.02 . 1 . . . . . . . . . 5551 1 23 . 1 1 5 5 ALA H H 1 8.38 0.02 . 1 . . . . . . . . . 5551 1 24 . 1 1 5 5 ALA HA H 1 4.34 0.02 . 1 . . . . . . . . . 5551 1 25 . 1 1 5 5 ALA HB1 H 1 1.39 0.02 . 1 . . . . . . . . . 5551 1 26 . 1 1 5 5 ALA HB2 H 1 1.39 0.02 . 1 . . . . . . . . . 5551 1 27 . 1 1 5 5 ALA HB3 H 1 1.39 0.02 . 1 . . . . . . . . . 5551 1 28 . 1 1 6 6 THR H H 1 8.13 0.02 . 1 . . . . . . . . . 5551 1 29 . 1 1 6 6 THR HA H 1 4.21 0.02 . 1 . . . . . . . . . 5551 1 30 . 1 1 6 6 THR HB H 1 4.05 0.02 . 1 . . . . . . . . . 5551 1 31 . 1 1 6 6 THR HG21 H 1 1.09 0.02 . 1 . . . . . . . . . 5551 1 32 . 1 1 6 6 THR HG22 H 1 1.09 0.02 . 1 . . . . . . . . . 5551 1 33 . 1 1 6 6 THR HG23 H 1 1.09 0.02 . 1 . . . . . . . . . 5551 1 34 . 1 1 7 7 SER H H 1 8.21 0.02 . 1 . . . . . . . . . 5551 1 35 . 1 1 7 7 SER HA H 1 4.45 0.02 . 1 . . . . . . . . . 5551 1 36 . 1 1 7 7 SER HB2 H 1 3.98 0.02 . 2 . . . . . . . . . 5551 1 37 . 1 1 7 7 SER HB3 H 1 3.87 0.02 . 2 . . . . . . . . . 5551 1 38 . 1 1 8 8 TYR H H 1 8.20 0.02 . 1 . . . . . . . . . 5551 1 39 . 1 1 8 8 TYR HA H 1 4.09 0.02 . 1 . . . . . . . . . 5551 1 40 . 1 1 8 8 TYR HB2 H 1 2.43 0.02 . 2 . . . . . . . . . 5551 1 41 . 1 1 8 8 TYR HB3 H 1 2.35 0.02 . 2 . . . . . . . . . 5551 1 42 . 1 1 8 8 TYR HD1 H 1 6.97 0.02 . 1 . . . . . . . . . 5551 1 43 . 1 1 8 8 TYR HD2 H 1 6.97 0.02 . 1 . . . . . . . . . 5551 1 44 . 1 1 8 8 TYR HE1 H 1 6.78 0.02 . 1 . . . . . . . . . 5551 1 45 . 1 1 8 8 TYR HE2 H 1 6.78 0.02 . 1 . . . . . . . . . 5551 1 46 . 1 1 9 9 ALA H H 1 8.06 0.02 . 1 . . . . . . . . . 5551 1 47 . 1 1 9 9 ALA HA H 1 3.68 0.02 . 1 . . . . . . . . . 5551 1 48 . 1 1 9 9 ALA HB1 H 1 1.42 0.02 . 1 . . . . . . . . . 5551 1 49 . 1 1 9 9 ALA HB2 H 1 1.42 0.02 . 1 . . . . . . . . . 5551 1 50 . 1 1 9 9 ALA HB3 H 1 1.42 0.02 . 1 . . . . . . . . . 5551 1 51 . 1 1 10 10 GLU H H 1 7.67 0.02 . 1 . . . . . . . . . 5551 1 52 . 1 1 10 10 GLU HA H 1 4.14 0.02 . 1 . . . . . . . . . 5551 1 53 . 1 1 10 10 GLU HB2 H 1 2.10 0.02 . 1 . . . . . . . . . 5551 1 54 . 1 1 10 10 GLU HB3 H 1 2.10 0.02 . 1 . . . . . . . . . 5551 1 55 . 1 1 10 10 GLU HG2 H 1 2.46 0.02 . 1 . . . . . . . . . 5551 1 56 . 1 1 10 10 GLU HG3 H 1 2.46 0.02 . 1 . . . . . . . . . 5551 1 57 . 1 1 11 11 LEU H H 1 7.99 0.02 . 1 . . . . . . . . . 5551 1 58 . 1 1 11 11 LEU HA H 1 4.13 0.02 . 1 . . . . . . . . . 5551 1 59 . 1 1 11 11 LEU HB2 H 1 1.69 0.02 . 2 . . . . . . . . . 5551 1 60 . 1 1 11 11 LEU HB3 H 1 1.58 0.02 . 2 . . . . . . . . . 5551 1 61 . 1 1 11 11 LEU HG H 1 1.44 0.02 . 1 . . . . . . . . . 5551 1 62 . 1 1 11 11 LEU HD11 H 1 0.82 0.02 . 1 . . . . . . . . . 5551 1 63 . 1 1 11 11 LEU HD12 H 1 0.82 0.02 . 1 . . . . . . . . . 5551 1 64 . 1 1 11 11 LEU HD13 H 1 0.82 0.02 . 1 . . . . . . . . . 5551 1 65 . 1 1 11 11 LEU HD21 H 1 0.82 0.02 . 1 . . . . . . . . . 5551 1 66 . 1 1 11 11 LEU HD22 H 1 0.82 0.02 . 1 . . . . . . . . . 5551 1 67 . 1 1 11 11 LEU HD23 H 1 0.82 0.02 . 1 . . . . . . . . . 5551 1 68 . 1 1 12 12 CYS H H 1 8.24 0.02 . 1 . . . . . . . . . 5551 1 69 . 1 1 12 12 CYS HA H 1 5.03 0.02 . 1 . . . . . . . . . 5551 1 70 . 1 1 12 12 CYS HB2 H 1 3.16 0.02 . 2 . . . . . . . . . 5551 1 71 . 1 1 12 12 CYS HB3 H 1 2.48 0.02 . 2 . . . . . . . . . 5551 1 72 . 1 1 13 13 ASN H H 1 7.97 0.02 . 1 . . . . . . . . . 5551 1 73 . 1 1 13 13 ASN HA H 1 4.64 0.02 . 1 . . . . . . . . . 5551 1 74 . 1 1 13 13 ASN HB2 H 1 3.10 0.02 . 2 . . . . . . . . . 5551 1 75 . 1 1 13 13 ASN HB3 H 1 2.91 0.02 . 2 . . . . . . . . . 5551 1 76 . 1 1 13 13 ASN HD21 H 1 7.76 0.02 . 2 . . . . . . . . . 5551 1 77 . 1 1 13 13 ASN HD22 H 1 7.06 0.02 . 2 . . . . . . . . . 5551 1 78 . 1 1 14 14 GLU H H 1 8.56 0.02 . 1 . . . . . . . . . 5551 1 79 . 1 1 14 14 GLU HA H 1 4.21 0.02 . 1 . . . . . . . . . 5551 1 80 . 1 1 14 14 GLU HB2 H 1 2.02 0.02 . 2 . . . . . . . . . 5551 1 81 . 1 1 14 14 GLU HB3 H 1 1.91 0.02 . 2 . . . . . . . . . 5551 1 82 . 1 1 14 14 GLU HG2 H 1 2.19 0.02 . 1 . . . . . . . . . 5551 1 83 . 1 1 14 14 GLU HG3 H 1 2.19 0.02 . 1 . . . . . . . . . 5551 1 84 . 1 1 15 15 TYR H H 1 7.91 0.02 . 1 . . . . . . . . . 5551 1 85 . 1 1 15 15 TYR HA H 1 4.47 0.02 . 1 . . . . . . . . . 5551 1 86 . 1 1 15 15 TYR HB2 H 1 3.52 0.02 . 2 . . . . . . . . . 5551 1 87 . 1 1 15 15 TYR HB3 H 1 3.07 0.02 . 2 . . . . . . . . . 5551 1 88 . 1 1 15 15 TYR HD1 H 1 7.24 0.02 . 1 . . . . . . . . . 5551 1 89 . 1 1 15 15 TYR HD2 H 1 7.24 0.02 . 1 . . . . . . . . . 5551 1 90 . 1 1 15 15 TYR HE1 H 1 6.80 0.02 . 1 . . . . . . . . . 5551 1 91 . 1 1 15 15 TYR HE2 H 1 6.80 0.02 . 1 . . . . . . . . . 5551 1 92 . 1 1 16 16 ARG H H 1 7.83 0.02 . 1 . . . . . . . . . 5551 1 93 . 1 1 16 16 ARG HA H 1 3.74 0.02 . 1 . . . . . . . . . 5551 1 94 . 1 1 16 16 ARG HB2 H 1 2.03 0.02 . 2 . . . . . . . . . 5551 1 95 . 1 1 16 16 ARG HB3 H 1 1.93 0.02 . 2 . . . . . . . . . 5551 1 96 . 1 1 16 16 ARG HG2 H 1 1.79 0.02 . 2 . . . . . . . . . 5551 1 97 . 1 1 16 16 ARG HG3 H 1 1.71 0.02 . 2 . . . . . . . . . 5551 1 98 . 1 1 16 16 ARG HD2 H 1 3.19 0.02 . 1 . . . . . . . . . 5551 1 99 . 1 1 16 16 ARG HD3 H 1 3.19 0.02 . 1 . . . . . . . . . 5551 1 100 . 1 1 16 16 ARG HE H 1 7.31 0.02 . 1 . . . . . . . . . 5551 1 101 . 1 1 16 16 ARG HH11 H 1 7.41 0.02 . 1 . . . . . . . . . 5551 1 102 . 1 1 16 16 ARG HH12 H 1 7.41 0.02 . 1 . . . . . . . . . 5551 1 103 . 1 1 16 16 ARG HH21 H 1 7.41 0.02 . 1 . . . . . . . . . 5551 1 104 . 1 1 16 16 ARG HH22 H 1 7.41 0.02 . 1 . . . . . . . . . 5551 1 105 . 1 1 17 17 LYS H H 1 8.07 0.02 . 1 . . . . . . . . . 5551 1 106 . 1 1 17 17 LYS HA H 1 4.22 0.02 . 1 . . . . . . . . . 5551 1 107 . 1 1 17 17 LYS HB2 H 1 1.89 0.02 . 1 . . . . . . . . . 5551 1 108 . 1 1 17 17 LYS HB3 H 1 1.89 0.02 . 1 . . . . . . . . . 5551 1 109 . 1 1 17 17 LYS HG2 H 1 1.43 0.02 . 1 . . . . . . . . . 5551 1 110 . 1 1 17 17 LYS HG3 H 1 1.43 0.02 . 1 . . . . . . . . . 5551 1 111 . 1 1 17 17 LYS HD2 H 1 1.70 0.02 . 1 . . . . . . . . . 5551 1 112 . 1 1 17 17 LYS HD3 H 1 1.70 0.02 . 1 . . . . . . . . . 5551 1 113 . 1 1 17 17 LYS HE2 H 1 3.00 0.02 . 1 . . . . . . . . . 5551 1 114 . 1 1 17 17 LYS HE3 H 1 3.00 0.02 . 1 . . . . . . . . . 5551 1 115 . 1 1 18 18 LEU H H 1 7.71 0.02 . 1 . . . . . . . . . 5551 1 116 . 1 1 18 18 LEU HA H 1 4.36 0.02 . 1 . . . . . . . . . 5551 1 117 . 1 1 18 18 LEU HB2 H 1 1.93 0.02 . 2 . . . . . . . . . 5551 1 118 . 1 1 18 18 LEU HB3 H 1 1.74 0.02 . 2 . . . . . . . . . 5551 1 119 . 1 1 18 18 LEU HG H 1 1.68 0.02 . 1 . . . . . . . . . 5551 1 120 . 1 1 18 18 LEU HD11 H 1 1.05 0.02 . 2 . . . . . . . . . 5551 1 121 . 1 1 18 18 LEU HD12 H 1 1.05 0.02 . 2 . . . . . . . . . 5551 1 122 . 1 1 18 18 LEU HD13 H 1 1.05 0.02 . 2 . . . . . . . . . 5551 1 123 . 1 1 18 18 LEU HD21 H 1 0.90 0.02 . 2 . . . . . . . . . 5551 1 124 . 1 1 18 18 LEU HD22 H 1 0.90 0.02 . 2 . . . . . . . . . 5551 1 125 . 1 1 18 18 LEU HD23 H 1 0.90 0.02 . 2 . . . . . . . . . 5551 1 126 . 1 1 19 19 VAL H H 1 7.24 0.02 . 1 . . . . . . . . . 5551 1 127 . 1 1 19 19 VAL HA H 1 3.88 0.02 . 1 . . . . . . . . . 5551 1 128 . 1 1 19 19 VAL HB H 1 1.85 0.02 . 1 . . . . . . . . . 5551 1 129 . 1 1 19 19 VAL HG11 H 1 0.64 0.02 . 2 . . . . . . . . . 5551 1 130 . 1 1 19 19 VAL HG12 H 1 0.64 0.02 . 2 . . . . . . . . . 5551 1 131 . 1 1 19 19 VAL HG13 H 1 0.64 0.02 . 2 . . . . . . . . . 5551 1 132 . 1 1 19 19 VAL HG21 H 1 0.58 0.02 . 2 . . . . . . . . . 5551 1 133 . 1 1 19 19 VAL HG22 H 1 0.58 0.02 . 2 . . . . . . . . . 5551 1 134 . 1 1 19 19 VAL HG23 H 1 0.58 0.02 . 2 . . . . . . . . . 5551 1 135 . 1 1 20 20 ARG H H 1 8.47 0.02 . 1 . . . . . . . . . 5551 1 136 . 1 1 20 20 ARG HA H 1 4.56 0.02 . 1 . . . . . . . . . 5551 1 137 . 1 1 20 20 ARG HB2 H 1 1.79 0.02 . 1 . . . . . . . . . 5551 1 138 . 1 1 20 20 ARG HB3 H 1 1.79 0.02 . 1 . . . . . . . . . 5551 1 139 . 1 1 20 20 ARG HG2 H 1 1.66 0.02 . 2 . . . . . . . . . 5551 1 140 . 1 1 20 20 ARG HG3 H 1 1.59 0.02 . 2 . . . . . . . . . 5551 1 141 . 1 1 20 20 ARG HD2 H 1 3.25 0.02 . 2 . . . . . . . . . 5551 1 142 . 1 1 20 20 ARG HD3 H 1 3.20 0.02 . 2 . . . . . . . . . 5551 1 143 . 1 1 20 20 ARG HE H 1 7.20 0.02 . 1 . . . . . . . . . 5551 1 144 . 1 1 21 21 ASN H H 1 9.30 0.02 . 1 . . . . . . . . . 5551 1 145 . 1 1 21 21 ASN HA H 1 4.41 0.02 . 1 . . . . . . . . . 5551 1 146 . 1 1 21 21 ASN HB2 H 1 3.01 0.02 . 2 . . . . . . . . . 5551 1 147 . 1 1 21 21 ASN HB3 H 1 2.77 0.02 . 2 . . . . . . . . . 5551 1 148 . 1 1 21 21 ASN HD21 H 1 7.61 0.02 . 2 . . . . . . . . . 5551 1 149 . 1 1 21 21 ASN HD22 H 1 6.91 0.02 . 2 . . . . . . . . . 5551 1 150 . 1 1 22 22 GLY H H 1 8.27 0.02 . 1 . . . . . . . . . 5551 1 151 . 1 1 22 22 GLY HA2 H 1 4.07 0.02 . 2 . . . . . . . . . 5551 1 152 . 1 1 22 22 GLY HA3 H 1 3.56 0.02 . 2 . . . . . . . . . 5551 1 153 . 1 1 23 23 LYS H H 1 7.78 0.02 . 1 . . . . . . . . . 5551 1 154 . 1 1 23 23 LYS HA H 1 4.62 0.02 . 1 . . . . . . . . . 5551 1 155 . 1 1 23 23 LYS HB2 H 1 1.83 0.02 . 2 . . . . . . . . . 5551 1 156 . 1 1 23 23 LYS HB3 H 1 1.77 0.02 . 2 . . . . . . . . . 5551 1 157 . 1 1 23 23 LYS HG2 H 1 1.42 0.02 . 2 . . . . . . . . . 5551 1 158 . 1 1 23 23 LYS HG3 H 1 1.36 0.02 . 2 . . . . . . . . . 5551 1 159 . 1 1 23 23 LYS HD2 H 1 1.67 0.02 . 1 . . . . . . . . . 5551 1 160 . 1 1 23 23 LYS HD3 H 1 1.67 0.02 . 1 . . . . . . . . . 5551 1 161 . 1 1 23 23 LYS HE2 H 1 3.00 0.02 . 1 . . . . . . . . . 5551 1 162 . 1 1 23 23 LYS HE3 H 1 3.00 0.02 . 1 . . . . . . . . . 5551 1 163 . 1 1 24 24 LEU H H 1 8.33 0.02 . 1 . . . . . . . . . 5551 1 164 . 1 1 24 24 LEU HA H 1 4.52 0.02 . 1 . . . . . . . . . 5551 1 165 . 1 1 24 24 LEU HB2 H 1 1.73 0.02 . 2 . . . . . . . . . 5551 1 166 . 1 1 24 24 LEU HB3 H 1 1.36 0.02 . 2 . . . . . . . . . 5551 1 167 . 1 1 24 24 LEU HG H 1 1.48 0.02 . 1 . . . . . . . . . 5551 1 168 . 1 1 24 24 LEU HD11 H 1 0.94 0.02 . 2 . . . . . . . . . 5551 1 169 . 1 1 24 24 LEU HD12 H 1 0.94 0.02 . 2 . . . . . . . . . 5551 1 170 . 1 1 24 24 LEU HD13 H 1 0.94 0.02 . 2 . . . . . . . . . 5551 1 171 . 1 1 24 24 LEU HD21 H 1 0.85 0.02 . 2 . . . . . . . . . 5551 1 172 . 1 1 24 24 LEU HD22 H 1 0.85 0.02 . 2 . . . . . . . . . 5551 1 173 . 1 1 24 24 LEU HD23 H 1 0.85 0.02 . 2 . . . . . . . . . 5551 1 174 . 1 1 25 25 ALA H H 1 8.41 0.02 . 1 . . . . . . . . . 5551 1 175 . 1 1 25 25 ALA HA H 1 4.55 0.02 . 1 . . . . . . . . . 5551 1 176 . 1 1 25 25 ALA HB1 H 1 1.36 0.02 . 1 . . . . . . . . . 5551 1 177 . 1 1 25 25 ALA HB2 H 1 1.36 0.02 . 1 . . . . . . . . . 5551 1 178 . 1 1 25 25 ALA HB3 H 1 1.36 0.02 . 1 . . . . . . . . . 5551 1 179 . 1 1 26 26 CYS H H 1 8.26 0.02 . 1 . . . . . . . . . 5551 1 180 . 1 1 26 26 CYS HA H 1 4.89 0.02 . 1 . . . . . . . . . 5551 1 181 . 1 1 26 26 CYS HB2 H 1 3.21 0.02 . 2 . . . . . . . . . 5551 1 182 . 1 1 26 26 CYS HB3 H 1 2.76 0.02 . 2 . . . . . . . . . 5551 1 183 . 1 1 27 27 THR H H 1 8.28 0.02 . 1 . . . . . . . . . 5551 1 184 . 1 1 27 27 THR HA H 1 4.43 0.02 . 1 . . . . . . . . . 5551 1 185 . 1 1 27 27 THR HB H 1 4.37 0.02 . 1 . . . . . . . . . 5551 1 186 . 1 1 27 27 THR HG21 H 1 1.26 0.02 . 1 . . . . . . . . . 5551 1 187 . 1 1 27 27 THR HG22 H 1 1.26 0.02 . 1 . . . . . . . . . 5551 1 188 . 1 1 27 27 THR HG23 H 1 1.26 0.02 . 1 . . . . . . . . . 5551 1 189 . 1 1 28 28 ARG H H 1 8.48 0.02 . 1 . . . . . . . . . 5551 1 190 . 1 1 28 28 ARG HA H 1 4.32 0.02 . 1 . . . . . . . . . 5551 1 191 . 1 1 28 28 ARG HB2 H 1 1.93 0.02 . 2 . . . . . . . . . 5551 1 192 . 1 1 28 28 ARG HB3 H 1 1.79 0.02 . 2 . . . . . . . . . 5551 1 193 . 1 1 28 28 ARG HG2 H 1 1.67 0.02 . 2 . . . . . . . . . 5551 1 194 . 1 1 28 28 ARG HG3 H 1 1.62 0.02 . 2 . . . . . . . . . 5551 1 195 . 1 1 28 28 ARG HD2 H 1 3.22 0.02 . 1 . . . . . . . . . 5551 1 196 . 1 1 28 28 ARG HD3 H 1 3.22 0.02 . 1 . . . . . . . . . 5551 1 197 . 1 1 28 28 ARG HE H 1 7.23 0.02 . 1 . . . . . . . . . 5551 1 198 . 1 1 29 29 GLU H H 1 8.21 0.02 . 1 . . . . . . . . . 5551 1 199 . 1 1 29 29 GLU HA H 1 4.30 0.02 . 1 . . . . . . . . . 5551 1 200 . 1 1 29 29 GLU HB2 H 1 2.09 0.02 . 2 . . . . . . . . . 5551 1 201 . 1 1 29 29 GLU HB3 H 1 2.00 0.02 . 2 . . . . . . . . . 5551 1 202 . 1 1 29 29 GLU HG2 H 1 2.43 0.02 . 1 . . . . . . . . . 5551 1 203 . 1 1 29 29 GLU HG3 H 1 2.43 0.02 . 1 . . . . . . . . . 5551 1 204 . 1 1 30 30 ASN H H 1 8.50 0.02 . 1 . . . . . . . . . 5551 1 205 . 1 1 30 30 ASN HA H 1 4.78 0.02 . 1 . . . . . . . . . 5551 1 206 . 1 1 30 30 ASN HB2 H 1 2.87 0.02 . 2 . . . . . . . . . 5551 1 207 . 1 1 30 30 ASN HB3 H 1 2.77 0.02 . 2 . . . . . . . . . 5551 1 208 . 1 1 30 30 ASN HD21 H 1 7.61 0.02 . 2 . . . . . . . . . 5551 1 209 . 1 1 30 30 ASN HD22 H 1 6.91 0.02 . 2 . . . . . . . . . 5551 1 210 . 1 1 31 31 ASP H H 1 8.33 0.02 . 1 . . . . . . . . . 5551 1 211 . 1 1 31 31 ASP HA H 1 4.99 0.02 . 1 . . . . . . . . . 5551 1 212 . 1 1 31 31 ASP HB2 H 1 2.89 0.02 . 2 . . . . . . . . . 5551 1 213 . 1 1 31 31 ASP HB3 H 1 2.72 0.02 . 2 . . . . . . . . . 5551 1 214 . 1 1 32 32 PRO HA H 1 4.54 0.02 . 1 . . . . . . . . . 5551 1 215 . 1 1 32 32 PRO HB2 H 1 2.22 0.02 . 2 . . . . . . . . . 5551 1 216 . 1 1 32 32 PRO HB3 H 1 1.90 0.02 . 2 . . . . . . . . . 5551 1 217 . 1 1 32 32 PRO HG2 H 1 1.99 0.02 . 1 . . . . . . . . . 5551 1 218 . 1 1 32 32 PRO HG3 H 1 1.99 0.02 . 1 . . . . . . . . . 5551 1 219 . 1 1 32 32 PRO HD2 H 1 3.73 0.02 . 1 . . . . . . . . . 5551 1 220 . 1 1 32 32 PRO HD3 H 1 3.73 0.02 . 1 . . . . . . . . . 5551 1 221 . 1 1 33 33 ILE H H 1 8.18 0.02 . 1 . . . . . . . . . 5551 1 222 . 1 1 33 33 ILE HA H 1 4.24 0.02 . 1 . . . . . . . . . 5551 1 223 . 1 1 33 33 ILE HB H 1 1.85 0.02 . 1 . . . . . . . . . 5551 1 224 . 1 1 33 33 ILE HG12 H 1 1.47 0.02 . 2 . . . . . . . . . 5551 1 225 . 1 1 33 33 ILE HG13 H 1 1.19 0.02 . 2 . . . . . . . . . 5551 1 226 . 1 1 33 33 ILE HD11 H 1 0.84 0.02 . 1 . . . . . . . . . 5551 1 227 . 1 1 33 33 ILE HD12 H 1 0.84 0.02 . 1 . . . . . . . . . 5551 1 228 . 1 1 33 33 ILE HD13 H 1 0.84 0.02 . 1 . . . . . . . . . 5551 1 229 . 1 1 34 34 GLN H H 1 8.44 0.02 . 1 . . . . . . . . . 5551 1 230 . 1 1 34 34 GLN HA H 1 4.49 0.02 . 1 . . . . . . . . . 5551 1 231 . 1 1 34 34 GLN HB2 H 1 2.08 0.02 . 2 . . . . . . . . . 5551 1 232 . 1 1 34 34 GLN HB3 H 1 1.96 0.02 . 2 . . . . . . . . . 5551 1 233 . 1 1 34 34 GLN HG2 H 1 2.35 0.02 . 2 . . . . . . . . . 5551 1 234 . 1 1 34 34 GLN HG3 H 1 2.28 0.02 . 2 . . . . . . . . . 5551 1 235 . 1 1 34 34 GLN HE21 H 1 7.50 0.02 . 2 . . . . . . . . . 5551 1 236 . 1 1 34 34 GLN HE22 H 1 6.80 0.02 . 2 . . . . . . . . . 5551 1 237 . 1 1 35 35 GLY H H 1 8.41 0.02 . 1 . . . . . . . . . 5551 1 238 . 1 1 35 35 GLY HA2 H 1 4.38 0.02 . 2 . . . . . . . . . 5551 1 239 . 1 1 35 35 GLY HA3 H 1 4.03 0.02 . 2 . . . . . . . . . 5551 1 240 . 1 1 36 36 PRO HA H 1 4.40 0.02 . 1 . . . . . . . . . 5551 1 241 . 1 1 36 36 PRO HB2 H 1 2.24 0.02 . 2 . . . . . . . . . 5551 1 242 . 1 1 36 36 PRO HB3 H 1 1.96 0.02 . 2 . . . . . . . . . 5551 1 243 . 1 1 36 36 PRO HG2 H 1 1.89 0.02 . 1 . . . . . . . . . 5551 1 244 . 1 1 36 36 PRO HG3 H 1 1.89 0.02 . 1 . . . . . . . . . 5551 1 245 . 1 1 36 36 PRO HD2 H 1 3.57 0.02 . 2 . . . . . . . . . 5551 1 246 . 1 1 36 36 PRO HD3 H 1 3.43 0.02 . 2 . . . . . . . . . 5551 1 247 . 1 1 37 37 ASP H H 1 8.43 0.02 . 1 . . . . . . . . . 5551 1 248 . 1 1 37 37 ASP HA H 1 4.62 0.02 . 1 . . . . . . . . . 5551 1 249 . 1 1 37 37 ASP HB2 H 1 2.90 0.02 . 2 . . . . . . . . . 5551 1 250 . 1 1 37 37 ASP HB3 H 1 2.83 0.02 . 2 . . . . . . . . . 5551 1 251 . 1 1 38 38 GLY H H 1 8.24 0.02 . 1 . . . . . . . . . 5551 1 252 . 1 1 38 38 GLY HA2 H 1 4.06 0.02 . 2 . . . . . . . . . 5551 1 253 . 1 1 38 38 GLY HA3 H 1 3.85 0.02 . 2 . . . . . . . . . 5551 1 254 . 1 1 39 39 LYS H H 1 7.80 0.02 . 1 . . . . . . . . . 5551 1 255 . 1 1 39 39 LYS HA H 1 4.41 0.02 . 1 . . . . . . . . . 5551 1 256 . 1 1 39 39 LYS HB2 H 1 1.70 0.02 . 1 . . . . . . . . . 5551 1 257 . 1 1 39 39 LYS HB3 H 1 1.70 0.02 . 1 . . . . . . . . . 5551 1 258 . 1 1 39 39 LYS HG2 H 1 1.33 0.02 . 1 . . . . . . . . . 5551 1 259 . 1 1 39 39 LYS HG3 H 1 1.33 0.02 . 1 . . . . . . . . . 5551 1 260 . 1 1 39 39 LYS HD2 H 1 1.65 0.02 . 1 . . . . . . . . . 5551 1 261 . 1 1 39 39 LYS HD3 H 1 1.65 0.02 . 1 . . . . . . . . . 5551 1 262 . 1 1 39 39 LYS HE2 H 1 2.97 0.02 . 1 . . . . . . . . . 5551 1 263 . 1 1 39 39 LYS HE3 H 1 2.97 0.02 . 1 . . . . . . . . . 5551 1 264 . 1 1 40 40 VAL H H 1 8.16 0.02 . 1 . . . . . . . . . 5551 1 265 . 1 1 40 40 VAL HA H 1 4.12 0.02 . 1 . . . . . . . . . 5551 1 266 . 1 1 40 40 VAL HB H 1 1.95 0.02 . 1 . . . . . . . . . 5551 1 267 . 1 1 40 40 VAL HG11 H 1 0.90 0.02 . 2 . . . . . . . . . 5551 1 268 . 1 1 40 40 VAL HG12 H 1 0.90 0.02 . 2 . . . . . . . . . 5551 1 269 . 1 1 40 40 VAL HG13 H 1 0.90 0.02 . 2 . . . . . . . . . 5551 1 270 . 1 1 40 40 VAL HG21 H 1 0.83 0.02 . 2 . . . . . . . . . 5551 1 271 . 1 1 40 40 VAL HG22 H 1 0.83 0.02 . 2 . . . . . . . . . 5551 1 272 . 1 1 40 40 VAL HG23 H 1 0.83 0.02 . 2 . . . . . . . . . 5551 1 273 . 1 1 41 41 HIS H H 1 8.69 0.02 . 1 . . . . . . . . . 5551 1 274 . 1 1 41 41 HIS HA H 1 4.80 0.02 . 1 . . . . . . . . . 5551 1 275 . 1 1 41 41 HIS HB2 H 1 3.30 0.02 . 2 . . . . . . . . . 5551 1 276 . 1 1 41 41 HIS HB3 H 1 3.11 0.02 . 2 . . . . . . . . . 5551 1 277 . 1 1 41 41 HIS HD2 H 1 7.28 0.02 . 1 . . . . . . . . . 5551 1 278 . 1 1 41 41 HIS HE1 H 1 8.65 0.02 . 1 . . . . . . . . . 5551 1 279 . 1 1 42 42 GLY H H 1 8.57 0.02 . 1 . . . . . . . . . 5551 1 280 . 1 1 42 42 GLY HA2 H 1 3.98 0.02 . 1 . . . . . . . . . 5551 1 281 . 1 1 42 42 GLY HA3 H 1 3.98 0.02 . 1 . . . . . . . . . 5551 1 282 . 1 1 43 43 ASN H H 1 8.23 0.02 . 1 . . . . . . . . . 5551 1 283 . 1 1 43 43 ASN HA H 1 4.91 0.02 . 1 . . . . . . . . . 5551 1 284 . 1 1 43 43 ASN HB2 H 1 3.05 0.02 . 2 . . . . . . . . . 5551 1 285 . 1 1 43 43 ASN HB3 H 1 2.97 0.02 . 2 . . . . . . . . . 5551 1 286 . 1 1 43 43 ASN HD21 H 1 7.70 0.02 . 2 . . . . . . . . . 5551 1 287 . 1 1 43 43 ASN HD22 H 1 6.91 0.02 . 2 . . . . . . . . . 5551 1 288 . 1 1 44 44 THR H H 1 8.38 0.02 . 1 . . . . . . . . . 5551 1 289 . 1 1 44 44 THR HA H 1 3.96 0.02 . 1 . . . . . . . . . 5551 1 290 . 1 1 44 44 THR HB H 1 4.26 0.02 . 1 . . . . . . . . . 5551 1 291 . 1 1 44 44 THR HG21 H 1 1.27 0.02 . 1 . . . . . . . . . 5551 1 292 . 1 1 44 44 THR HG22 H 1 1.27 0.02 . 1 . . . . . . . . . 5551 1 293 . 1 1 44 44 THR HG23 H 1 1.27 0.02 . 1 . . . . . . . . . 5551 1 294 . 1 1 45 45 CYS H H 1 8.41 0.02 . 1 . . . . . . . . . 5551 1 295 . 1 1 45 45 CYS HA H 1 4.56 0.02 . 1 . . . . . . . . . 5551 1 296 . 1 1 45 45 CYS HB2 H 1 3.27 0.02 . 2 . . . . . . . . . 5551 1 297 . 1 1 45 45 CYS HB3 H 1 3.18 0.02 . 2 . . . . . . . . . 5551 1 298 . 1 1 46 46 SER H H 1 8.27 0.02 . 1 . . . . . . . . . 5551 1 299 . 1 1 46 46 SER HA H 1 4.11 0.02 . 1 . . . . . . . . . 5551 1 300 . 1 1 46 46 SER HB2 H 1 3.91 0.02 . 1 . . . . . . . . . 5551 1 301 . 1 1 46 46 SER HB3 H 1 3.91 0.02 . 1 . . . . . . . . . 5551 1 302 . 1 1 47 47 MET H H 1 7.85 0.02 . 1 . . . . . . . . . 5551 1 303 . 1 1 47 47 MET HA H 1 3.94 0.02 . 1 . . . . . . . . . 5551 1 304 . 1 1 47 47 MET HB2 H 1 2.12 0.02 . 2 . . . . . . . . . 5551 1 305 . 1 1 47 47 MET HB3 H 1 2.04 0.02 . 2 . . . . . . . . . 5551 1 306 . 1 1 47 47 MET HG2 H 1 2.50 0.02 . 2 . . . . . . . . . 5551 1 307 . 1 1 47 47 MET HG3 H 1 2.34 0.02 . 2 . . . . . . . . . 5551 1 308 . 1 1 48 48 CYS H H 1 8.39 0.02 . 1 . . . . . . . . . 5551 1 309 . 1 1 48 48 CYS HA H 1 4.47 0.02 . 1 . . . . . . . . . 5551 1 310 . 1 1 48 48 CYS HB2 H 1 2.64 0.02 . 2 . . . . . . . . . 5551 1 311 . 1 1 48 48 CYS HB3 H 1 2.51 0.02 . 2 . . . . . . . . . 5551 1 312 . 1 1 49 49 GLU H H 1 8.52 0.02 . 1 . . . . . . . . . 5551 1 313 . 1 1 49 49 GLU HA H 1 4.14 0.02 . 1 . . . . . . . . . 5551 1 314 . 1 1 49 49 GLU HB2 H 1 2.30 0.02 . 1 . . . . . . . . . 5551 1 315 . 1 1 49 49 GLU HB3 H 1 2.30 0.02 . 1 . . . . . . . . . 5551 1 316 . 1 1 49 49 GLU HG2 H 1 2.72 0.02 . 2 . . . . . . . . . 5551 1 317 . 1 1 49 49 GLU HG3 H 1 2.59 0.02 . 2 . . . . . . . . . 5551 1 318 . 1 1 50 50 VAL H H 1 7.44 0.02 . 1 . . . . . . . . . 5551 1 319 . 1 1 50 50 VAL HA H 1 3.76 0.02 . 1 . . . . . . . . . 5551 1 320 . 1 1 50 50 VAL HB H 1 2.16 0.02 . 1 . . . . . . . . . 5551 1 321 . 1 1 50 50 VAL HG11 H 1 1.08 0.02 . 2 . . . . . . . . . 5551 1 322 . 1 1 50 50 VAL HG12 H 1 1.08 0.02 . 2 . . . . . . . . . 5551 1 323 . 1 1 50 50 VAL HG13 H 1 1.08 0.02 . 2 . . . . . . . . . 5551 1 324 . 1 1 50 50 VAL HG21 H 1 0.96 0.02 . 2 . . . . . . . . . 5551 1 325 . 1 1 50 50 VAL HG22 H 1 0.96 0.02 . 2 . . . . . . . . . 5551 1 326 . 1 1 50 50 VAL HG23 H 1 0.96 0.02 . 2 . . . . . . . . . 5551 1 327 . 1 1 51 51 PHE H H 1 7.62 0.02 . 1 . . . . . . . . . 5551 1 328 . 1 1 51 51 PHE HA H 1 4.28 0.02 . 1 . . . . . . . . . 5551 1 329 . 1 1 51 51 PHE HB2 H 1 3.05 0.02 . 2 . . . . . . . . . 5551 1 330 . 1 1 51 51 PHE HB3 H 1 2.93 0.02 . 2 . . . . . . . . . 5551 1 331 . 1 1 51 51 PHE HD1 H 1 6.70 0.02 . 1 . . . . . . . . . 5551 1 332 . 1 1 51 51 PHE HD2 H 1 6.70 0.02 . 1 . . . . . . . . . 5551 1 333 . 1 1 51 51 PHE HE1 H 1 7.15 0.02 . 1 . . . . . . . . . 5551 1 334 . 1 1 51 51 PHE HE2 H 1 7.15 0.02 . 1 . . . . . . . . . 5551 1 335 . 1 1 51 51 PHE HZ H 1 6.97 0.02 . 1 . . . . . . . . . 5551 1 336 . 1 1 52 52 PHE H H 1 8.72 0.02 . 1 . . . . . . . . . 5551 1 337 . 1 1 52 52 PHE HA H 1 4.33 0.02 . 1 . . . . . . . . . 5551 1 338 . 1 1 52 52 PHE HB2 H 1 3.28 0.02 . 2 . . . . . . . . . 5551 1 339 . 1 1 52 52 PHE HB3 H 1 3.05 0.02 . 2 . . . . . . . . . 5551 1 340 . 1 1 52 52 PHE HD1 H 1 7.26 0.02 . 1 . . . . . . . . . 5551 1 341 . 1 1 52 52 PHE HD2 H 1 7.26 0.02 . 1 . . . . . . . . . 5551 1 342 . 1 1 52 52 PHE HE1 H 1 7.30 0.02 . 1 . . . . . . . . . 5551 1 343 . 1 1 52 52 PHE HE2 H 1 7.30 0.02 . 1 . . . . . . . . . 5551 1 344 . 1 1 52 52 PHE HZ H 1 7.40 0.02 . 1 . . . . . . . . . 5551 1 345 . 1 1 53 53 GLN H H 1 8.12 0.02 . 1 . . . . . . . . . 5551 1 346 . 1 1 53 53 GLN HA H 1 4.18 0.02 . 1 . . . . . . . . . 5551 1 347 . 1 1 53 53 GLN HB2 H 1 2.30 0.02 . 2 . . . . . . . . . 5551 1 348 . 1 1 53 53 GLN HB3 H 1 2.18 0.02 . 2 . . . . . . . . . 5551 1 349 . 1 1 53 53 GLN HG2 H 1 2.58 0.02 . 2 . . . . . . . . . 5551 1 350 . 1 1 53 53 GLN HG3 H 1 2.49 0.02 . 2 . . . . . . . . . 5551 1 351 . 1 1 53 53 GLN HE21 H 1 7.42 0.02 . 2 . . . . . . . . . 5551 1 352 . 1 1 53 53 GLN HE22 H 1 6.87 0.02 . 2 . . . . . . . . . 5551 1 353 . 1 1 54 54 ALA H H 1 8.09 0.02 . 1 . . . . . . . . . 5551 1 354 . 1 1 54 54 ALA HA H 1 4.17 0.02 . 1 . . . . . . . . . 5551 1 355 . 1 1 54 54 ALA HB1 H 1 1.48 0.02 . 1 . . . . . . . . . 5551 1 356 . 1 1 54 54 ALA HB2 H 1 1.48 0.02 . 1 . . . . . . . . . 5551 1 357 . 1 1 54 54 ALA HB3 H 1 1.48 0.02 . 1 . . . . . . . . . 5551 1 358 . 1 1 55 55 GLU H H 1 8.03 0.02 . 1 . . . . . . . . . 5551 1 359 . 1 1 55 55 GLU HA H 1 3.98 0.02 . 1 . . . . . . . . . 5551 1 360 . 1 1 55 55 GLU HB2 H 1 2.00 0.02 . 1 . . . . . . . . . 5551 1 361 . 1 1 55 55 GLU HB3 H 1 2.00 0.02 . 1 . . . . . . . . . 5551 1 362 . 1 1 55 55 GLU HG2 H 1 2.17 0.02 . 2 . . . . . . . . . 5551 1 363 . 1 1 55 55 GLU HG3 H 1 2.09 0.02 . 2 . . . . . . . . . 5551 1 364 . 1 1 56 56 GLU H H 1 7.98 0.02 . 1 . . . . . . . . . 5551 1 365 . 1 1 56 56 GLU HA H 1 4.12 0.02 . 1 . . . . . . . . . 5551 1 366 . 1 1 56 56 GLU HB2 H 1 2.20 0.02 . 1 . . . . . . . . . 5551 1 367 . 1 1 56 56 GLU HB3 H 1 2.20 0.02 . 1 . . . . . . . . . 5551 1 368 . 1 1 56 56 GLU HG2 H 1 2.50 0.02 . 1 . . . . . . . . . 5551 1 369 . 1 1 56 56 GLU HG3 H 1 2.50 0.02 . 1 . . . . . . . . . 5551 1 370 . 1 1 57 57 GLU H H 1 8.07 0.02 . 1 . . . . . . . . . 5551 1 371 . 1 1 57 57 GLU HA H 1 4.13 0.02 . 1 . . . . . . . . . 5551 1 372 . 1 1 57 57 GLU HB2 H 1 2.18 0.02 . 1 . . . . . . . . . 5551 1 373 . 1 1 57 57 GLU HB3 H 1 2.18 0.02 . 1 . . . . . . . . . 5551 1 374 . 1 1 57 57 GLU HG2 H 1 2.58 0.02 . 2 . . . . . . . . . 5551 1 375 . 1 1 57 57 GLU HG3 H 1 2.53 0.02 . 2 . . . . . . . . . 5551 1 376 . 1 1 58 58 GLU H H 1 7.99 0.02 . 1 . . . . . . . . . 5551 1 377 . 1 1 58 58 GLU HA H 1 4.13 0.02 . 1 . . . . . . . . . 5551 1 378 . 1 1 58 58 GLU HB2 H 1 2.14 0.02 . 1 . . . . . . . . . 5551 1 379 . 1 1 58 58 GLU HB3 H 1 2.14 0.02 . 1 . . . . . . . . . 5551 1 380 . 1 1 58 58 GLU HG2 H 1 2.55 0.02 . 2 . . . . . . . . . 5551 1 381 . 1 1 58 58 GLU HG3 H 1 2.51 0.02 . 2 . . . . . . . . . 5551 1 382 . 1 1 59 59 LYS H H 1 7.87 0.02 . 1 . . . . . . . . . 5551 1 383 . 1 1 59 59 LYS HA H 1 4.12 0.02 . 1 . . . . . . . . . 5551 1 384 . 1 1 59 59 LYS HB2 H 1 1.88 0.02 . 1 . . . . . . . . . 5551 1 385 . 1 1 59 59 LYS HB3 H 1 1.88 0.02 . 1 . . . . . . . . . 5551 1 386 . 1 1 59 59 LYS HG2 H 1 1.55 0.02 . 2 . . . . . . . . . 5551 1 387 . 1 1 59 59 LYS HG3 H 1 1.43 0.02 . 2 . . . . . . . . . 5551 1 388 . 1 1 59 59 LYS HD2 H 1 1.68 0.02 . 1 . . . . . . . . . 5551 1 389 . 1 1 59 59 LYS HD3 H 1 1.68 0.02 . 1 . . . . . . . . . 5551 1 390 . 1 1 59 59 LYS HE2 H 1 2.98 0.02 . 1 . . . . . . . . . 5551 1 391 . 1 1 59 59 LYS HE3 H 1 2.98 0.02 . 1 . . . . . . . . . 5551 1 392 . 1 1 60 60 LYS H H 1 7.91 0.02 . 1 . . . . . . . . . 5551 1 393 . 1 1 60 60 LYS HA H 1 4.16 0.02 . 1 . . . . . . . . . 5551 1 394 . 1 1 60 60 LYS HB2 H 1 1.86 0.02 . 1 . . . . . . . . . 5551 1 395 . 1 1 60 60 LYS HB3 H 1 1.86 0.02 . 1 . . . . . . . . . 5551 1 396 . 1 1 60 60 LYS HG2 H 1 1.55 0.02 . 2 . . . . . . . . . 5551 1 397 . 1 1 60 60 LYS HG3 H 1 1.45 0.02 . 2 . . . . . . . . . 5551 1 398 . 1 1 60 60 LYS HD2 H 1 1.69 0.02 . 1 . . . . . . . . . 5551 1 399 . 1 1 60 60 LYS HD3 H 1 1.69 0.02 . 1 . . . . . . . . . 5551 1 400 . 1 1 60 60 LYS HE2 H 1 3.00 0.02 . 1 . . . . . . . . . 5551 1 401 . 1 1 60 60 LYS HE3 H 1 3.00 0.02 . 1 . . . . . . . . . 5551 1 402 . 1 1 61 61 LYS H H 1 8.00 0.02 . 1 . . . . . . . . . 5551 1 403 . 1 1 61 61 LYS HA H 1 4.20 0.02 . 1 . . . . . . . . . 5551 1 404 . 1 1 61 61 LYS HB2 H 1 1.87 0.02 . 1 . . . . . . . . . 5551 1 405 . 1 1 61 61 LYS HB3 H 1 1.87 0.02 . 1 . . . . . . . . . 5551 1 406 . 1 1 61 61 LYS HG2 H 1 1.52 0.02 . 2 . . . . . . . . . 5551 1 407 . 1 1 61 61 LYS HG3 H 1 1.44 0.02 . 2 . . . . . . . . . 5551 1 408 . 1 1 61 61 LYS HD2 H 1 1.70 0.02 . 1 . . . . . . . . . 5551 1 409 . 1 1 61 61 LYS HD3 H 1 1.70 0.02 . 1 . . . . . . . . . 5551 1 410 . 1 1 61 61 LYS HE2 H 1 3.00 0.02 . 1 . . . . . . . . . 5551 1 411 . 1 1 61 61 LYS HE3 H 1 3.00 0.02 . 1 . . . . . . . . . 5551 1 412 . 1 1 62 62 LYS H H 1 8.11 0.02 . 1 . . . . . . . . . 5551 1 413 . 1 1 62 62 LYS HA H 1 4.25 0.02 . 1 . . . . . . . . . 5551 1 414 . 1 1 62 62 LYS HB2 H 1 1.88 0.02 . 2 . . . . . . . . . 5551 1 415 . 1 1 62 62 LYS HB3 H 1 1.84 0.02 . 2 . . . . . . . . . 5551 1 416 . 1 1 62 62 LYS HG2 H 1 1.53 0.02 . 2 . . . . . . . . . 5551 1 417 . 1 1 62 62 LYS HG3 H 1 1.45 0.02 . 2 . . . . . . . . . 5551 1 418 . 1 1 62 62 LYS HD2 H 1 1.69 0.02 . 1 . . . . . . . . . 5551 1 419 . 1 1 62 62 LYS HD3 H 1 1.69 0.02 . 1 . . . . . . . . . 5551 1 420 . 1 1 62 62 LYS HE2 H 1 3.01 0.02 . 1 . . . . . . . . . 5551 1 421 . 1 1 62 62 LYS HE3 H 1 3.01 0.02 . 1 . . . . . . . . . 5551 1 422 . 1 1 63 63 GLU H H 1 8.22 0.02 . 1 . . . . . . . . . 5551 1 423 . 1 1 63 63 GLU HA H 1 4.33 0.02 . 1 . . . . . . . . . 5551 1 424 . 1 1 63 63 GLU HB2 H 1 2.15 0.02 . 2 . . . . . . . . . 5551 1 425 . 1 1 63 63 GLU HB3 H 1 2.08 0.02 . 2 . . . . . . . . . 5551 1 426 . 1 1 63 63 GLU HG2 H 1 2.51 0.02 . 1 . . . . . . . . . 5551 1 427 . 1 1 63 63 GLU HG3 H 1 2.51 0.02 . 1 . . . . . . . . . 5551 1 428 . 1 1 64 64 GLY H H 1 8.27 0.02 . 1 . . . . . . . . . 5551 1 429 . 1 1 64 64 GLY HA2 H 1 3.99 0.02 . 1 . . . . . . . . . 5551 1 430 . 1 1 64 64 GLY HA3 H 1 3.99 0.02 . 1 . . . . . . . . . 5551 1 431 . 1 1 65 65 GLU H H 1 8.12 0.02 . 1 . . . . . . . . . 5551 1 432 . 1 1 65 65 GLU HA H 1 4.42 0.02 . 1 . . . . . . . . . 5551 1 433 . 1 1 65 65 GLU HB2 H 1 2.17 0.02 . 2 . . . . . . . . . 5551 1 434 . 1 1 65 65 GLU HB3 H 1 2.02 0.02 . 2 . . . . . . . . . 5551 1 435 . 1 1 65 65 GLU HG2 H 1 2.47 0.02 . 1 . . . . . . . . . 5551 1 436 . 1 1 65 65 GLU HG3 H 1 2.47 0.02 . 1 . . . . . . . . . 5551 1 437 . 1 1 66 66 SER H H 1 8.32 0.02 . 1 . . . . . . . . . 5551 1 438 . 1 1 66 66 SER HA H 1 4.47 0.02 . 1 . . . . . . . . . 5551 1 439 . 1 1 66 66 SER HB2 H 1 3.89 0.02 . 1 . . . . . . . . . 5551 1 440 . 1 1 66 66 SER HB3 H 1 3.89 0.02 . 1 . . . . . . . . . 5551 1 441 . 1 1 67 67 ARG H H 1 8.37 0.02 . 1 . . . . . . . . . 5551 1 442 . 1 1 67 67 ARG HA H 1 4.40 0.02 . 1 . . . . . . . . . 5551 1 443 . 1 1 67 67 ARG HB2 H 1 1.92 0.02 . 2 . . . . . . . . . 5551 1 444 . 1 1 67 67 ARG HB3 H 1 1.78 0.02 . 2 . . . . . . . . . 5551 1 445 . 1 1 67 67 ARG HG2 H 1 1.66 0.02 . 1 . . . . . . . . . 5551 1 446 . 1 1 67 67 ARG HG3 H 1 1.66 0.02 . 1 . . . . . . . . . 5551 1 447 . 1 1 67 67 ARG HD2 H 1 3.22 0.02 . 1 . . . . . . . . . 5551 1 448 . 1 1 67 67 ARG HD3 H 1 3.22 0.02 . 1 . . . . . . . . . 5551 1 449 . 1 1 67 67 ARG HE H 1 7.19 0.02 . 1 . . . . . . . . . 5551 1 stop_ save_ ######################## # Coupling constants # ######################## save_j-couplings _Coupling_constant_list.Sf_category coupling_constants _Coupling_constant_list.Sf_framecode j-couplings _Coupling_constant_list.Entry_ID 5551 _Coupling_constant_list.ID 1 _Coupling_constant_list.Sample_condition_list_ID 1 _Coupling_constant_list.Sample_condition_list_label $Ex-cond_1 _Coupling_constant_list.Spectrometer_frequency_1H 600 _Coupling_constant_list.Details . _Coupling_constant_list.Text_data_format . _Coupling_constant_list.Text_data . loop_ _Coupling_constant_experiment.Experiment_ID _Coupling_constant_experiment.Experiment_name _Coupling_constant_experiment.Sample_ID _Coupling_constant_experiment.Sample_label _Coupling_constant_experiment.Sample_state _Coupling_constant_experiment.Entry_ID _Coupling_constant_experiment.Coupling_constant_list_ID 1 '2D-1H clean-TOCSY' 1 $sample_1 . 5551 1 2 NOESY 1 $sample_1 . 5551 1 3 DQF-COSY 1 $sample_1 . 5551 1 stop_ loop_ _Coupling_constant.ID _Coupling_constant.Code _Coupling_constant.Assembly_atom_ID_1 _Coupling_constant.Entity_assembly_ID_1 _Coupling_constant.Entity_ID_1 _Coupling_constant.Comp_index_ID_1 _Coupling_constant.Seq_ID_1 _Coupling_constant.Comp_ID_1 _Coupling_constant.Atom_ID_1 _Coupling_constant.Atom_type_1 _Coupling_constant.Atom_isotope_number_1 _Coupling_constant.Ambiguity_code_1 _Coupling_constant.Assembly_atom_ID_2 _Coupling_constant.Entity_assembly_ID_2 _Coupling_constant.Entity_ID_2 _Coupling_constant.Comp_index_ID_2 _Coupling_constant.Seq_ID_2 _Coupling_constant.Comp_ID_2 _Coupling_constant.Atom_ID_2 _Coupling_constant.Atom_type_2 _Coupling_constant.Atom_isotope_number_2 _Coupling_constant.Ambiguity_code_2 _Coupling_constant.Val _Coupling_constant.Val_min _Coupling_constant.Val_max _Coupling_constant.Val_err _Coupling_constant.Resonance_ID_1 _Coupling_constant.Resonance_ID_2 _Coupling_constant.Auth_entity_assembly_ID_1 _Coupling_constant.Auth_asym_ID_1 _Coupling_constant.Auth_seq_ID_1 _Coupling_constant.Auth_comp_ID_1 _Coupling_constant.Auth_atom_ID_1 _Coupling_constant.Auth_entity_assembly_ID_2 _Coupling_constant.Auth_asym_ID_2 _Coupling_constant.Auth_seq_ID_2 _Coupling_constant.Auth_comp_ID_2 _Coupling_constant.Auth_atom_ID_2 _Coupling_constant.Details _Coupling_constant.Entry_ID _Coupling_constant.Coupling_constant_list_ID 1 3JHNHA . 1 1 5 5 ALA H H 1 . . 1 1 5 5 ALA HA H 1 . 5.66 . . 1 . . . . . . . . . . . . . 5551 1 2 3JHNHA . 1 1 8 8 TYR H H 1 . . 1 1 8 8 TYR HA H 1 . 5.75 . . 1 . . . . . . . . . . . . . 5551 1 3 3JHNHA . 1 1 9 9 ALA H H 1 . . 1 1 9 9 ALA HA H 1 . 3.92 . . 1 . . . . . . . . . . . . . 5551 1 4 3JHNHA . 1 1 13 13 ASN H H 1 . . 1 1 13 13 ASN HA H 1 . 4.33 . . 1 . . . . . . . . . . . . . 5551 1 5 3JHNHA . 1 1 16 16 ARG H H 1 . . 1 1 16 16 ARG HA H 1 . 5.65 . . 1 . . . . . . . . . . . . . 5551 1 6 3JHNHA . 1 1 18 18 LEU H H 1 . . 1 1 18 18 LEU HA H 1 . 8.54 . . 1 . . . . . . . . . . . . . 5551 1 7 3JHNHA . 1 1 20 20 ARG H H 1 . . 1 1 20 20 ARG HA H 1 . 8.30 . . 1 . . . . . . . . . . . . . 5551 1 8 3JHNHA . 1 1 21 21 ASN H H 1 . . 1 1 21 21 ASN HA H 1 . 8.93 . . 1 . . . . . . . . . . . . . 5551 1 9 3JHNHA . 1 1 23 23 LYS H H 1 . . 1 1 23 23 LYS HA H 1 . 9.33 . . 1 . . . . . . . . . . . . . 5551 1 10 3JHNHA . 1 1 24 24 LEU H H 1 . . 1 1 24 24 LEU HA H 1 . 10.24 . . 1 . . . . . . . . . . . . . 5551 1 11 3JHNHA . 1 1 26 26 CYS H H 1 . . 1 1 26 26 CYS HA H 1 . 8.04 . . 1 . . . . . . . . . . . . . 5551 1 12 3JHNHA . 1 1 33 33 ILE H H 1 . . 1 1 33 33 ILE HA H 1 . 8.32 . . 1 . . . . . . . . . . . . . 5551 1 13 3JHNHA . 1 1 39 39 LYS H H 1 . . 1 1 39 39 LYS HA H 1 . 8.01 . . 1 . . . . . . . . . . . . . 5551 1 14 3JHNHA . 1 1 40 40 VAL H H 1 . . 1 1 40 40 VAL HA H 1 . 7.92 . . 1 . . . . . . . . . . . . . 5551 1 15 3JHNHA . 1 1 41 41 HIS H H 1 . . 1 1 41 41 HIS HA H 1 . 8.96 . . 1 . . . . . . . . . . . . . 5551 1 16 3JHNHA . 1 1 49 49 GLU H H 1 . . 1 1 49 49 GLU HA H 1 . 5.72 . . 1 . . . . . . . . . . . . . 5551 1 17 3JHNHA . 1 1 51 51 PHE H H 1 . . 1 1 51 51 PHE HA H 1 . 5.66 . . 1 . . . . . . . . . . . . . 5551 1 18 3JHNHA . 1 1 52 52 PHE H H 1 . . 1 1 52 52 PHE HA H 1 . 5.88 . . 1 . . . . . . . . . . . . . 5551 1 19 3JHNHA . 1 1 53 53 GLN H H 1 . . 1 1 53 53 GLN HA H 1 . 5.85 . . 1 . . . . . . . . . . . . . 5551 1 20 3JHNHA . 1 1 55 55 GLU H H 1 . . 1 1 55 55 GLU HA H 1 . 5.56 . . 1 . . . . . . . . . . . . . 5551 1 21 3JHNHA . 1 1 57 57 GLU H H 1 . . 1 1 57 57 GLU HA H 1 . 4.89 . . 1 . . . . . . . . . . . . . 5551 1 22 3JHNHA . 1 1 59 59 LYS H H 1 . . 1 1 59 59 LYS HA H 1 . 6.11 . . 1 . . . . . . . . . . . . . 5551 1 23 3JHNHA . 1 1 60 60 LYS H H 1 . . 1 1 60 60 LYS HA H 1 . 6.21 . . 1 . . . . . . . . . . . . . 5551 1 24 3JHNHA . 1 1 61 61 LYS H H 1 . . 1 1 61 61 LYS HA H 1 . 5.72 . . 1 . . . . . . . . . . . . . 5551 1 stop_ save_