data_27501 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 27501 _Entry.Title ; 1H and 15N Chemical Shift Assignments for SP6 variant of SPINK1 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2018-06-02 _Entry.Accession_date 2018-06-02 _Entry.Last_release_date 2018-06-04 _Entry.Original_release_date 2018-06-04 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.0.16 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _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 Fanni Sebak . . . . 27501 2 Andrea Bodor . . . . 27501 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'Laboratory of Structural Chemistry and Biology, Eotvos Lorand University' . 27501 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 27501 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '15N chemical shifts' 45 27501 '1H chemical shifts' 195 27501 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 . . 2019-02-07 . original BMRB . 27501 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 27500 'SP5 variant of SPINK1' 27501 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 27501 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 30543823 _Citation.Full_citation . _Citation.Title ; Directed Evolution of Canonical Loops and Their Swapping between Unrelated Serine Proteinase Inhibitors Disprove the Interscaffolding Additivity Model ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Mol. Biol.' _Citation.Journal_name_full 'Journal of molecular biology' _Citation.Journal_volume 431 _Citation.Journal_issue 3 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1089-8638 _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 557 _Citation.Page_last 575 _Citation.Year 2019 _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 Eszter Boros E. . . . 27501 1 2 Fanni Sebak F. . . . 27501 1 3 David Heja D. . . . 27501 1 4 David Szakacs D. . . . 27501 1 5 Katalin Zboray K. . . . 27501 1 6 Gitta Schlosser G. . . . 27501 1 7 Andras Micsonai A. . . . 27501 1 8 Jozsef Kardos J. . . . 27501 1 9 Andrea Bodor A. . . . 27501 1 10 Gabor Pal G. . . . 27501 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 27501 _Assembly.ID 1 _Assembly.Name SPINK1 _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds yes _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 SPINK1 1 $SPINK1 A . yes native no no . . . 27501 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 41 41 SG . . . 9 CYS SG . . . 38 CYS SG 27501 1 2 disulfide single . 1 . 1 CYS 19 19 SG . 1 . 1 CYS 38 38 SG . . . 16 CYS SG . . . 35 CYS SG 27501 1 3 disulfide single . 1 . 1 CYS 27 27 SG . 1 . 1 CYS 59 59 SG . . . 24 CYS SG . . . 56 CYS SG 27501 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_SPINK1 _Entity.Sf_category entity _Entity.Sf_framecode SPINK1 _Entity.Entry_ID 27501 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name SPINK1 _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 ; GSGDSLGREAKCYNELNDCT MKMAKVCGTDGNTYPNECVL CFENRKRQTSILIQKSGPC ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq ; -2,G -1,S 0,G 1,D 2,S 3,L ...... 54,G 55,P 56,C ; _Entity.Polymer_author_seq_details 'Residues -2 - 0 represent a cloning artifact' _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 59 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state '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 . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 -2 GLY . 27501 1 2 -1 SER . 27501 1 3 0 GLY . 27501 1 4 1 ASP . 27501 1 5 2 SER . 27501 1 6 3 LEU . 27501 1 7 4 GLY . 27501 1 8 5 ARG . 27501 1 9 6 GLU . 27501 1 10 7 ALA . 27501 1 11 8 LYS . 27501 1 12 9 CYS . 27501 1 13 10 TYR . 27501 1 14 11 ASN . 27501 1 15 12 GLU . 27501 1 16 13 LEU . 27501 1 17 14 ASN . 27501 1 18 15 ASP . 27501 1 19 16 CYS . 27501 1 20 17 THR . 27501 1 21 18 MET . 27501 1 22 19 LYS . 27501 1 23 20 MET . 27501 1 24 21 ALA . 27501 1 25 22 LYS . 27501 1 26 23 VAL . 27501 1 27 24 CYS . 27501 1 28 25 GLY . 27501 1 29 26 THR . 27501 1 30 27 ASP . 27501 1 31 28 GLY . 27501 1 32 29 ASN . 27501 1 33 30 THR . 27501 1 34 31 TYR . 27501 1 35 32 PRO . 27501 1 36 33 ASN . 27501 1 37 34 GLU . 27501 1 38 35 CYS . 27501 1 39 36 VAL . 27501 1 40 37 LEU . 27501 1 41 38 CYS . 27501 1 42 39 PHE . 27501 1 43 40 GLU . 27501 1 44 41 ASN . 27501 1 45 42 ARG . 27501 1 46 43 LYS . 27501 1 47 44 ARG . 27501 1 48 45 GLN . 27501 1 49 46 THR . 27501 1 50 47 SER . 27501 1 51 48 ILE . 27501 1 52 49 LEU . 27501 1 53 50 ILE . 27501 1 54 51 GLN . 27501 1 55 52 LYS . 27501 1 56 53 SER . 27501 1 57 54 GLY . 27501 1 58 55 PRO . 27501 1 59 56 CYS . 27501 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 . GLY 1 1 27501 1 . SER 2 2 27501 1 . GLY 3 3 27501 1 . ASP 4 4 27501 1 . SER 5 5 27501 1 . LEU 6 6 27501 1 . GLY 7 7 27501 1 . ARG 8 8 27501 1 . GLU 9 9 27501 1 . ALA 10 10 27501 1 . LYS 11 11 27501 1 . CYS 12 12 27501 1 . TYR 13 13 27501 1 . ASN 14 14 27501 1 . GLU 15 15 27501 1 . LEU 16 16 27501 1 . ASN 17 17 27501 1 . ASP 18 18 27501 1 . CYS 19 19 27501 1 . THR 20 20 27501 1 . MET 21 21 27501 1 . LYS 22 22 27501 1 . MET 23 23 27501 1 . ALA 24 24 27501 1 . LYS 25 25 27501 1 . VAL 26 26 27501 1 . CYS 27 27 27501 1 . GLY 28 28 27501 1 . THR 29 29 27501 1 . ASP 30 30 27501 1 . GLY 31 31 27501 1 . ASN 32 32 27501 1 . THR 33 33 27501 1 . TYR 34 34 27501 1 . PRO 35 35 27501 1 . ASN 36 36 27501 1 . GLU 37 37 27501 1 . CYS 38 38 27501 1 . VAL 39 39 27501 1 . LEU 40 40 27501 1 . CYS 41 41 27501 1 . PHE 42 42 27501 1 . GLU 43 43 27501 1 . ASN 44 44 27501 1 . ARG 45 45 27501 1 . LYS 46 46 27501 1 . ARG 47 47 27501 1 . GLN 48 48 27501 1 . THR 49 49 27501 1 . SER 50 50 27501 1 . ILE 51 51 27501 1 . LEU 52 52 27501 1 . ILE 53 53 27501 1 . GLN 54 54 27501 1 . LYS 55 55 27501 1 . SER 56 56 27501 1 . GLY 57 57 27501 1 . PRO 58 58 27501 1 . CYS 59 59 27501 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 27501 _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 $SPINK1 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 27501 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 27501 _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 $SPINK1 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . M13KO7 . . . 27501 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 27501 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 SPINK1 '[U-100% 15N]' . . 1 $SPINK1 . . 1 . . mM . . . . 27501 1 2 MES 'natural abundance' . . . . . . 10 . . mM . . . . 27501 1 3 'sodium chloride' 'natural abundance' . . . . . . 50 . . mM . . . . 27501 1 4 DSS 'natural abundance' . . . . . . 5 . . uL . . . . 27501 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 27501 _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 3 . pH 27501 1 pressure 1 . atm 27501 1 temperature 298 . K 27501 1 stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 27501 _Software.ID 1 _Software.Type . _Software.Name TOPSPIN _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 27501 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 27501 1 stop_ save_ save_CARA _Software.Sf_category software _Software.Sf_framecode CARA _Software.Entry_ID 27501 _Software.ID 2 _Software.Type . _Software.Name CARA _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Keller and Wuthrich' . . 27501 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 27501 2 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 27501 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 27501 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker Avance . 700 . . . 27501 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 27501 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27501 1 2 '3D 1H-15N TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27501 1 3 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27501 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 27501 _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 0.00 internal direct 1.000000000 . . . . . 27501 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 27501 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 27501 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 27501 1 2 '3D 1H-15N TOCSY' . . . 27501 1 3 '3D 1H-15N NOESY' . . . 27501 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 4 4 ASP H H 1 8.132 0.02 . 1 . . . . . 1 ASP H . 27501 1 2 . 1 1 4 4 ASP HA H 1 4.617 0.02 . 1 . . . . . 1 ASP HA . 27501 1 3 . 1 1 4 4 ASP HB2 H 1 2.861 0.02 . 2 . . . . . 1 ASP HB2 . 27501 1 4 . 1 1 4 4 ASP HB3 H 1 2.861 0.02 . 2 . . . . . 1 ASP HB3 . 27501 1 5 . 1 1 4 4 ASP N N 15 118.945 0.3 . 1 . . . . . 1 ASP N . 27501 1 6 . 1 1 5 5 SER H H 1 8.339 0.02 . 1 . . . . . 2 SER H . 27501 1 7 . 1 1 5 5 SER HA H 1 4.420 0.02 . 1 . . . . . 2 SER HA . 27501 1 8 . 1 1 5 5 SER HB2 H 1 3.909 0.02 . 2 . . . . . 2 SER HB2 . 27501 1 9 . 1 1 5 5 SER HB3 H 1 3.909 0.02 . 2 . . . . . 2 SER HB3 . 27501 1 10 . 1 1 5 5 SER N N 15 116.367 0.3 . 1 . . . . . 2 SER N . 27501 1 11 . 1 1 6 6 LEU H H 1 8.270 0.02 . 1 . . . . . 3 LEU H . 27501 1 12 . 1 1 6 6 LEU HA H 1 4.381 0.02 . 1 . . . . . 3 LEU HA . 27501 1 13 . 1 1 6 6 LEU HB2 H 1 1.668 0.02 . 2 . . . . . 3 LEU HB2 . 27501 1 14 . 1 1 6 6 LEU HB3 H 1 1.668 0.02 . 2 . . . . . 3 LEU HB3 . 27501 1 15 . 1 1 6 6 LEU HG H 1 1.578 0.02 . 1 . . . . . 3 LEU HG . 27501 1 16 . 1 1 6 6 LEU HD11 H 1 0.845 0.02 . 2 . . . . . 3 LEU MD1 . 27501 1 17 . 1 1 6 6 LEU HD12 H 1 0.845 0.02 . 2 . . . . . 3 LEU MD1 . 27501 1 18 . 1 1 6 6 LEU HD13 H 1 0.845 0.02 . 2 . . . . . 3 LEU MD1 . 27501 1 19 . 1 1 6 6 LEU HD21 H 1 0.845 0.02 . 2 . . . . . 3 LEU MD2 . 27501 1 20 . 1 1 6 6 LEU HD22 H 1 0.845 0.02 . 2 . . . . . 3 LEU MD2 . 27501 1 21 . 1 1 6 6 LEU HD23 H 1 0.845 0.02 . 2 . . . . . 3 LEU MD2 . 27501 1 22 . 1 1 6 6 LEU N N 15 123.805 0.3 . 1 . . . . . 3 LEU N . 27501 1 23 . 1 1 7 7 GLY H H 1 8.100 0.02 . 1 . . . . . 4 GLY H . 27501 1 24 . 1 1 7 7 GLY HA2 H 1 3.924 0.02 . 2 . . . . . 4 GLY HA2 . 27501 1 25 . 1 1 7 7 GLY HA3 H 1 3.924 0.02 . 2 . . . . . 4 GLY HA3 . 27501 1 26 . 1 1 7 7 GLY N N 15 107.913 0.3 . 1 . . . . . 4 GLY N . 27501 1 27 . 1 1 8 8 ARG H H 1 8.267 0.02 . 1 . . . . . 5 ARG H . 27501 1 28 . 1 1 8 8 ARG HA H 1 4.682 0.02 . 1 . . . . . 5 ARG HA . 27501 1 29 . 1 1 8 8 ARG HB2 H 1 1.773 0.02 . 2 . . . . . 5 ARG HB2 . 27501 1 30 . 1 1 8 8 ARG HB3 H 1 1.773 0.02 . 2 . . . . . 5 ARG HB3 . 27501 1 31 . 1 1 8 8 ARG N N 15 119.013 0.3 . 1 . . . . . 5 ARG N . 27501 1 32 . 1 1 9 9 GLU H H 1 8.529 0.02 . 1 . . . . . 6 GLU H . 27501 1 33 . 1 1 9 9 GLU HA H 1 4.276 0.02 . 1 . . . . . 6 GLU HA . 27501 1 34 . 1 1 9 9 GLU HB2 H 1 1.891 0.02 . 2 . . . . . 6 GLU HB2 . 27501 1 35 . 1 1 9 9 GLU HB3 H 1 1.891 0.02 . 2 . . . . . 6 GLU HB3 . 27501 1 36 . 1 1 9 9 GLU HG2 H 1 2.271 0.02 . 2 . . . . . 6 GLU HG2 . 27501 1 37 . 1 1 9 9 GLU HG3 H 1 2.271 0.02 . 2 . . . . . 6 GLU HG3 . 27501 1 38 . 1 1 9 9 GLU N N 15 123.308 0.3 . 1 . . . . . 6 GLU N . 27501 1 39 . 1 1 10 10 ALA H H 1 8.727 0.02 . 1 . . . . . 7 ALA H . 27501 1 40 . 1 1 10 10 ALA HA H 1 4.313 0.02 . 1 . . . . . 7 ALA HA . 27501 1 41 . 1 1 10 10 ALA HB1 H 1 1.310 0.02 . 1 . . . . . 7 ALA MB . 27501 1 42 . 1 1 10 10 ALA HB2 H 1 1.310 0.02 . 1 . . . . . 7 ALA MB . 27501 1 43 . 1 1 10 10 ALA HB3 H 1 1.310 0.02 . 1 . . . . . 7 ALA MB . 27501 1 44 . 1 1 10 10 ALA N N 15 126.960 0.3 . 1 . . . . . 7 ALA N . 27501 1 45 . 1 1 14 14 ASN H H 1 8.408 0.02 . 1 . . . . . 11 ASN H . 27501 1 46 . 1 1 14 14 ASN HA H 1 4.620 0.02 . 1 . . . . . 11 ASN HA . 27501 1 47 . 1 1 14 14 ASN HB2 H 1 2.835 0.02 . 2 . . . . . 11 ASN HB2 . 27501 1 48 . 1 1 14 14 ASN HB3 H 1 2.835 0.02 . 2 . . . . . 11 ASN HB3 . 27501 1 49 . 1 1 14 14 ASN N N 15 118.355 0.3 . 1 . . . . . 11 ASN N . 27501 1 50 . 1 1 15 15 GLU H H 1 8.022 0.02 . 1 . . . . . 12 GLU H . 27501 1 51 . 1 1 15 15 GLU HA H 1 4.430 0.02 . 1 . . . . . 12 GLU HA . 27501 1 52 . 1 1 15 15 GLU HB2 H 1 2.417 0.02 . 1 . . . . . 12 GLU HB2 . 27501 1 53 . 1 1 15 15 GLU HB3 H 1 1.987 0.02 . 1 . . . . . 12 GLU HB3 . 27501 1 54 . 1 1 15 15 GLU N N 15 118.323 0.3 . 1 . . . . . 12 GLU N . 27501 1 55 . 1 1 16 16 LEU H H 1 8.189 0.02 . 1 . . . . . 13 LEU H . 27501 1 56 . 1 1 16 16 LEU HA H 1 4.153 0.02 . 1 . . . . . 13 LEU HA . 27501 1 57 . 1 1 16 16 LEU HB2 H 1 1.567 0.02 . 2 . . . . . 13 LEU HB2 . 27501 1 58 . 1 1 16 16 LEU HB3 H 1 1.567 0.02 . 2 . . . . . 13 LEU HB3 . 27501 1 59 . 1 1 16 16 LEU N N 15 122.210 0.3 . 1 . . . . . 13 LEU N . 27501 1 60 . 1 1 17 17 ASN H H 1 8.337 0.02 . 1 . . . . . 14 ASN H . 27501 1 61 . 1 1 17 17 ASN HA H 1 4.537 0.02 . 1 . . . . . 14 ASN HA . 27501 1 62 . 1 1 17 17 ASN HB2 H 1 2.748 0.02 . 2 . . . . . 14 ASN HB2 . 27501 1 63 . 1 1 17 17 ASN HB3 H 1 2.748 0.02 . 2 . . . . . 14 ASN HB3 . 27501 1 64 . 1 1 17 17 ASN N N 15 116.855 0.3 . 1 . . . . . 14 ASN N . 27501 1 65 . 1 1 18 18 ASP H H 1 8.236 0.02 . 1 . . . . . 15 ASP H . 27501 1 66 . 1 1 18 18 ASP HA H 1 4.617 0.02 . 1 . . . . . 15 ASP HA . 27501 1 67 . 1 1 18 18 ASP HB2 H 1 2.821 0.02 . 2 . . . . . 15 ASP HB2 . 27501 1 68 . 1 1 18 18 ASP HB3 H 1 2.821 0.02 . 2 . . . . . 15 ASP HB3 . 27501 1 69 . 1 1 18 18 ASP N N 15 116.984 0.3 . 1 . . . . . 15 ASP N . 27501 1 70 . 1 1 19 19 CYS H H 1 8.238 0.02 . 1 . . . . . 16 CYS H . 27501 1 71 . 1 1 19 19 CYS HA H 1 4.692 0.02 . 1 . . . . . 16 CYS HA . 27501 1 72 . 1 1 19 19 CYS HB2 H 1 2.783 0.02 . 2 . . . . . 16 CYS HB2 . 27501 1 73 . 1 1 19 19 CYS HB3 H 1 2.783 0.02 . 2 . . . . . 16 CYS HB3 . 27501 1 74 . 1 1 19 19 CYS N N 15 118.335 0.3 . 1 . . . . . 16 CYS N . 27501 1 75 . 1 1 20 20 THR H H 1 8.182 0.02 . 1 . . . . . 17 THR H . 27501 1 76 . 1 1 20 20 THR HA H 1 4.331 0.02 . 1 . . . . . 17 THR HA . 27501 1 77 . 1 1 20 20 THR N N 15 115.377 0.3 . 1 . . . . . 17 THR N . 27501 1 78 . 1 1 24 24 ALA H H 1 8.245 0.02 . 1 . . . . . 21 ALA H . 27501 1 79 . 1 1 24 24 ALA HA H 1 4.251 0.02 . 1 . . . . . 21 ALA HA . 27501 1 80 . 1 1 24 24 ALA HB1 H 1 1.379 0.02 . 1 . . . . . 21 ALA MB . 27501 1 81 . 1 1 24 24 ALA HB2 H 1 1.379 0.02 . 1 . . . . . 21 ALA MB . 27501 1 82 . 1 1 24 24 ALA HB3 H 1 1.379 0.02 . 1 . . . . . 21 ALA MB . 27501 1 83 . 1 1 24 24 ALA N N 15 128.182 0.3 . 1 . . . . . 21 ALA N . 27501 1 84 . 1 1 26 26 VAL H H 1 8.071 0.02 . 1 . . . . . 23 VAL H . 27501 1 85 . 1 1 26 26 VAL HA H 1 4.818 0.02 . 1 . . . . . 23 VAL HA . 27501 1 86 . 1 1 26 26 VAL HB H 1 1.505 0.02 . 1 . . . . . 23 VAL HB . 27501 1 87 . 1 1 26 26 VAL HG11 H 1 0.619 0.02 . 2 . . . . . 23 VAL MG1 . 27501 1 88 . 1 1 26 26 VAL HG12 H 1 0.619 0.02 . 2 . . . . . 23 VAL MG1 . 27501 1 89 . 1 1 26 26 VAL HG13 H 1 0.619 0.02 . 2 . . . . . 23 VAL MG1 . 27501 1 90 . 1 1 26 26 VAL HG21 H 1 0.619 0.02 . 2 . . . . . 23 VAL MG2 . 27501 1 91 . 1 1 26 26 VAL HG22 H 1 0.619 0.02 . 2 . . . . . 23 VAL MG2 . 27501 1 92 . 1 1 26 26 VAL HG23 H 1 0.619 0.02 . 2 . . . . . 23 VAL MG2 . 27501 1 93 . 1 1 26 26 VAL N N 15 109.868 0.3 . 1 . . . . . 23 VAL N . 27501 1 94 . 1 1 27 27 CYS H H 1 8.516 0.02 . 1 . . . . . 24 CYS H . 27501 1 95 . 1 1 27 27 CYS HA H 1 5.377 0.02 . 1 . . . . . 24 CYS HA . 27501 1 96 . 1 1 27 27 CYS HB2 H 1 2.913 0.02 . 2 . . . . . 24 CYS HB2 . 27501 1 97 . 1 1 27 27 CYS HB3 H 1 2.808 0.02 . 2 . . . . . 24 CYS HB3 . 27501 1 98 . 1 1 27 27 CYS N N 15 121.864 0.3 . 1 . . . . . 24 CYS N . 27501 1 99 . 1 1 28 28 GLY H H 1 9.765 0.02 . 1 . . . . . 25 GLY H . 27501 1 100 . 1 1 28 28 GLY HA2 H 1 5.164 0.02 . 1 . . . . . 25 GLY HA2 . 27501 1 101 . 1 1 28 28 GLY HA3 H 1 4.253 0.02 . 1 . . . . . 25 GLY HA3 . 27501 1 102 . 1 1 28 28 GLY N N 15 116.023 0.3 . 1 . . . . . 25 GLY N . 27501 1 103 . 1 1 29 29 THR H H 1 9.056 0.02 . 1 . . . . . 26 THR H . 27501 1 104 . 1 1 29 29 THR HA H 1 4.197 0.02 . 1 . . . . . 26 THR HA . 27501 1 105 . 1 1 29 29 THR HB H 1 3.455 0.02 . 1 . . . . . 26 THR HB . 27501 1 106 . 1 1 29 29 THR HG21 H 1 1.170 0.02 . 1 . . . . . 26 THR HG2 . 27501 1 107 . 1 1 29 29 THR HG22 H 1 1.170 0.02 . 1 . . . . . 26 THR HG2 . 27501 1 108 . 1 1 29 29 THR HG23 H 1 1.170 0.02 . 1 . . . . . 26 THR HG2 . 27501 1 109 . 1 1 29 29 THR N N 15 114.034 0.3 . 1 . . . . . 26 THR N . 27501 1 110 . 1 1 30 30 ASP H H 1 8.456 0.02 . 1 . . . . . 27 ASP H . 27501 1 111 . 1 1 30 30 ASP HA H 1 4.538 0.02 . 1 . . . . . 27 ASP HA . 27501 1 112 . 1 1 30 30 ASP HB2 H 1 3.044 0.02 . 1 . . . . . 27 ASP HB2 . 27501 1 113 . 1 1 30 30 ASP HB3 H 1 2.743 0.02 . 1 . . . . . 27 ASP HB3 . 27501 1 114 . 1 1 30 30 ASP N N 15 118.539 0.3 . 1 . . . . . 27 ASP N . 27501 1 115 . 1 1 31 31 GLY H H 1 8.328 0.02 . 1 . . . . . 28 GLY H . 27501 1 116 . 1 1 31 31 GLY HA2 H 1 4.105 0.02 . 1 . . . . . 28 GLY HA2 . 27501 1 117 . 1 1 31 31 GLY HA3 H 1 3.752 0.02 . 1 . . . . . 28 GLY HA3 . 27501 1 118 . 1 1 31 31 GLY N N 15 108.595 0.3 . 1 . . . . . 28 GLY N . 27501 1 119 . 1 1 32 32 ASN H H 1 7.904 0.02 . 1 . . . . . 29 ASN H . 27501 1 120 . 1 1 32 32 ASN HA H 1 4.957 0.02 . 1 . . . . . 29 ASN HA . 27501 1 121 . 1 1 32 32 ASN HB2 H 1 2.847 0.02 . 1 . . . . . 29 ASN HB2 . 27501 1 122 . 1 1 32 32 ASN HB3 H 1 2.166 0.02 . 1 . . . . . 29 ASN HB3 . 27501 1 123 . 1 1 32 32 ASN N N 15 118.307 0.3 . 1 . . . . . 29 ASN N . 27501 1 124 . 1 1 33 33 THR H H 1 8.580 0.02 . 1 . . . . . 30 THR H . 27501 1 125 . 1 1 33 33 THR HA H 1 4.984 0.02 . 1 . . . . . 30 THR HA . 27501 1 126 . 1 1 33 33 THR HB H 1 3.988 0.02 . 1 . . . . . 30 THR HB . 27501 1 127 . 1 1 33 33 THR HG21 H 1 1.164 0.02 . 1 . . . . . 30 THR HG2 . 27501 1 128 . 1 1 33 33 THR HG22 H 1 1.164 0.02 . 1 . . . . . 30 THR HG2 . 27501 1 129 . 1 1 33 33 THR HG23 H 1 1.164 0.02 . 1 . . . . . 30 THR HG2 . 27501 1 130 . 1 1 33 33 THR N N 15 120.879 0.3 . 1 . . . . . 30 THR N . 27501 1 131 . 1 1 34 34 TYR H H 1 9.676 0.02 . 1 . . . . . 31 TYR H . 27501 1 132 . 1 1 34 34 TYR HA H 1 4.800 0.02 . 1 . . . . . 31 TYR HA . 27501 1 133 . 1 1 34 34 TYR HB2 H 1 2.671 0.02 . 2 . . . . . 31 TYR HB2 . 27501 1 134 . 1 1 34 34 TYR HB3 H 1 2.671 0.02 . 2 . . . . . 31 TYR HB3 . 27501 1 135 . 1 1 34 34 TYR N N 15 127.644 0.3 . 1 . . . . . 31 TYR N . 27501 1 136 . 1 1 36 36 ASN H H 1 6.989 0.02 . 1 . . . . . 33 ASN H . 27501 1 137 . 1 1 36 36 ASN HA H 1 5.023 0.02 . 1 . . . . . 33 ASN HA . 27501 1 138 . 1 1 36 36 ASN N N 15 129.097 0.3 . 1 . . . . . 33 ASN N . 27501 1 139 . 1 1 37 37 GLU H H 1 9.631 0.02 . 1 . . . . . 34 GLU H . 27501 1 140 . 1 1 37 37 GLU HA H 1 3.896 0.02 . 1 . . . . . 34 GLU HA . 27501 1 141 . 1 1 37 37 GLU HB2 H 1 2.093 0.02 . 2 . . . . . 34 GLU HB2 . 27501 1 142 . 1 1 37 37 GLU HB3 H 1 2.093 0.02 . 2 . . . . . 34 GLU HB3 . 27501 1 143 . 1 1 37 37 GLU N N 15 117.197 0.3 . 1 . . . . . 34 GLU N . 27501 1 144 . 1 1 39 39 VAL H H 1 8.343 0.02 . 1 . . . . . 36 VAL H . 27501 1 145 . 1 1 39 39 VAL HA H 1 3.810 0.02 . 1 . . . . . 36 VAL HA . 27501 1 146 . 1 1 39 39 VAL HB H 1 1.961 0.02 . 1 . . . . . 36 VAL HB . 27501 1 147 . 1 1 39 39 VAL N N 15 121.722 0.3 . 1 . . . . . 36 VAL N . 27501 1 148 . 1 1 40 40 LEU H H 1 7.039 0.02 . 1 . . . . . 37 LEU H . 27501 1 149 . 1 1 40 40 LEU HA H 1 3.634 0.02 . 1 . . . . . 37 LEU HA . 27501 1 150 . 1 1 40 40 LEU HB2 H 1 1.668 0.02 . 2 . . . . . 37 LEU HB2 . 27501 1 151 . 1 1 40 40 LEU HB3 H 1 1.668 0.02 . 2 . . . . . 37 LEU HB3 . 27501 1 152 . 1 1 40 40 LEU N N 15 120.454 0.3 . 1 . . . . . 37 LEU N . 27501 1 153 . 1 1 41 41 CYS H H 1 8.200 0.02 . 1 . . . . . 38 CYS H . 27501 1 154 . 1 1 41 41 CYS HA H 1 4.233 0.02 . 1 . . . . . 38 CYS HA . 27501 1 155 . 1 1 41 41 CYS HB2 H 1 3.169 0.02 . 2 . . . . . 38 CYS HB2 . 27501 1 156 . 1 1 41 41 CYS HB3 H 1 3.169 0.02 . 2 . . . . . 38 CYS HB3 . 27501 1 157 . 1 1 41 41 CYS N N 15 117.770 0.3 . 1 . . . . . 38 CYS N . 27501 1 158 . 1 1 43 43 GLU H H 1 8.839 0.02 . 1 . . . . . 40 GLU H . 27501 1 159 . 1 1 43 43 GLU HA H 1 4.092 0.02 . 1 . . . . . 40 GLU HA . 27501 1 160 . 1 1 43 43 GLU HB2 H 1 2.192 0.02 . 2 . . . . . 40 GLU HB2 . 27501 1 161 . 1 1 43 43 GLU HB3 H 1 2.192 0.02 . 2 . . . . . 40 GLU HB3 . 27501 1 162 . 1 1 43 43 GLU HG2 H 1 2.625 0.02 . 2 . . . . . 40 GLU HG2 . 27501 1 163 . 1 1 43 43 GLU HG3 H 1 2.625 0.02 . 2 . . . . . 40 GLU HG3 . 27501 1 164 . 1 1 43 43 GLU N N 15 120.138 0.3 . 1 . . . . . 40 GLU N . 27501 1 165 . 1 1 44 44 ASN H H 1 8.557 0.02 . 1 . . . . . 41 ASN H . 27501 1 166 . 1 1 44 44 ASN HA H 1 4.630 0.02 . 1 . . . . . 41 ASN HA . 27501 1 167 . 1 1 44 44 ASN HB2 H 1 3.005 0.02 . 2 . . . . . 41 ASN HB2 . 27501 1 168 . 1 1 44 44 ASN HB3 H 1 3.005 0.02 . 2 . . . . . 41 ASN HB3 . 27501 1 169 . 1 1 44 44 ASN N N 15 118.592 0.3 . 1 . . . . . 41 ASN N . 27501 1 170 . 1 1 45 45 ARG H H 1 7.779 0.02 . 1 . . . . . 42 ARG H . 27501 1 171 . 1 1 45 45 ARG HA H 1 4.145 0.02 . 1 . . . . . 42 ARG HA . 27501 1 172 . 1 1 45 45 ARG HB2 H 1 1.956 0.02 . 2 . . . . . 42 ARG HB2 . 27501 1 173 . 1 1 45 45 ARG HB3 H 1 1.956 0.02 . 2 . . . . . 42 ARG HB3 . 27501 1 174 . 1 1 45 45 ARG N N 15 118.979 0.3 . 1 . . . . . 42 ARG N . 27501 1 175 . 1 1 46 46 LYS H H 1 7.960 0.02 . 1 . . . . . 43 LYS H . 27501 1 176 . 1 1 46 46 LYS HA H 1 4.119 0.02 . 1 . . . . . 43 LYS HA . 27501 1 177 . 1 1 46 46 LYS HB2 H 1 1.851 0.02 . 2 . . . . . 43 LYS HB2 . 27501 1 178 . 1 1 46 46 LYS HB3 H 1 1.851 0.02 . 2 . . . . . 43 LYS HB3 . 27501 1 179 . 1 1 46 46 LYS N N 15 118.929 0.3 . 1 . . . . . 43 LYS N . 27501 1 180 . 1 1 47 47 ARG H H 1 8.181 0.02 . 1 . . . . . 44 ARG H . 27501 1 181 . 1 1 47 47 ARG HA H 1 4.368 0.02 . 1 . . . . . 44 ARG HA . 27501 1 182 . 1 1 47 47 ARG HB2 H 1 1.943 0.02 . 2 . . . . . 44 ARG HB2 . 27501 1 183 . 1 1 47 47 ARG HB3 H 1 1.943 0.02 . 2 . . . . . 44 ARG HB3 . 27501 1 184 . 1 1 47 47 ARG N N 15 115.840 0.3 . 1 . . . . . 44 ARG N . 27501 1 185 . 1 1 48 48 GLN H H 1 8.031 0.02 . 1 . . . . . 45 GLN H . 27501 1 186 . 1 1 48 48 GLN HA H 1 4.106 0.02 . 1 . . . . . 45 GLN HA . 27501 1 187 . 1 1 48 48 GLN HB2 H 1 2.323 0.02 . 2 . . . . . 45 GLN HB2 . 27501 1 188 . 1 1 48 48 GLN HB3 H 1 2.323 0.02 . 2 . . . . . 45 GLN HB3 . 27501 1 189 . 1 1 48 48 GLN N N 15 117.004 0.3 . 1 . . . . . 45 GLN N . 27501 1 190 . 1 1 49 49 THR H H 1 8.157 0.02 . 1 . . . . . 46 THR H . 27501 1 191 . 1 1 49 49 THR HA H 1 4.564 0.02 . 1 . . . . . 46 THR HA . 27501 1 192 . 1 1 49 49 THR HB H 1 4.253 0.02 . 1 . . . . . 46 THR HB . 27501 1 193 . 1 1 49 49 THR HG21 H 1 1.110 0.02 . 1 . . . . . 46 THR HG2 . 27501 1 194 . 1 1 49 49 THR HG22 H 1 1.110 0.02 . 1 . . . . . 46 THR HG2 . 27501 1 195 . 1 1 49 49 THR HG23 H 1 1.110 0.02 . 1 . . . . . 46 THR HG2 . 27501 1 196 . 1 1 49 49 THR N N 15 110.056 0.3 . 1 . . . . . 46 THR N . 27501 1 197 . 1 1 50 50 SER H H 1 8.639 0.02 . 1 . . . . . 47 SER H . 27501 1 198 . 1 1 50 50 SER HA H 1 4.420 0.02 . 1 . . . . . 47 SER HA . 27501 1 199 . 1 1 50 50 SER HB2 H 1 3.699 0.02 . 2 . . . . . 47 SER HB2 . 27501 1 200 . 1 1 50 50 SER HB3 H 1 3.699 0.02 . 2 . . . . . 47 SER HB3 . 27501 1 201 . 1 1 50 50 SER N N 15 117.578 0.3 . 1 . . . . . 47 SER N . 27501 1 202 . 1 1 51 51 ILE H H 1 7.950 0.02 . 1 . . . . . 48 ILE H . 27501 1 203 . 1 1 51 51 ILE HA H 1 3.739 0.02 . 1 . . . . . 48 ILE HA . 27501 1 204 . 1 1 51 51 ILE HB H 1 1.983 0.02 . 1 . . . . . 48 ILE HB . 27501 1 205 . 1 1 51 51 ILE N N 15 123.055 0.3 . 1 . . . . . 48 ILE N . 27501 1 206 . 1 1 52 52 LEU H H 1 7.619 0.02 . 1 . . . . . 49 LEU H . 27501 1 207 . 1 1 52 52 LEU HA H 1 4.590 0.02 . 1 . . . . . 49 LEU HA . 27501 1 208 . 1 1 52 52 LEU HB2 H 1 1.629 0.02 . 1 . . . . . 49 LEU HB2 . 27501 1 209 . 1 1 52 52 LEU HB3 H 1 1.262 0.02 . 1 . . . . . 49 LEU HB3 . 27501 1 210 . 1 1 52 52 LEU N N 15 127.714 0.3 . 1 . . . . . 49 LEU N . 27501 1 211 . 1 1 53 53 ILE H H 1 8.931 0.02 . 1 . . . . . 50 ILE H . 27501 1 212 . 1 1 53 53 ILE HA H 1 3.961 0.02 . 1 . . . . . 50 ILE HA . 27501 1 213 . 1 1 53 53 ILE HB H 1 1.747 0.02 . 1 . . . . . 50 ILE HB . 27501 1 214 . 1 1 53 53 ILE N N 15 118.829 0.3 . 1 . . . . . 50 ILE N . 27501 1 215 . 1 1 54 54 GLN H H 1 9.670 0.02 . 1 . . . . . 51 GLN H . 27501 1 216 . 1 1 54 54 GLN HA H 1 4.276 0.02 . 1 . . . . . 51 GLN HA . 27501 1 217 . 1 1 54 54 GLN HB2 H 1 1.841 0.02 . 2 . . . . . 51 GLN HB2 . 27501 1 218 . 1 1 54 54 GLN HB3 H 1 1.841 0.02 . 2 . . . . . 51 GLN HB3 . 27501 1 219 . 1 1 54 54 GLN HG2 H 1 2.292 0.02 . 2 . . . . . 51 GLN HG2 . 27501 1 220 . 1 1 54 54 GLN HG3 H 1 2.292 0.02 . 2 . . . . . 51 GLN HG3 . 27501 1 221 . 1 1 54 54 GLN N N 15 130.524 0.3 . 1 . . . . . 51 GLN N . 27501 1 222 . 1 1 55 55 LYS H H 1 7.623 0.02 . 1 . . . . . 52 LYS H . 27501 1 223 . 1 1 55 55 LYS HA H 1 4.600 0.02 . 1 . . . . . 52 LYS HA . 27501 1 224 . 1 1 55 55 LYS HB2 H 1 2.153 0.02 . 2 . . . . . 52 LYS HB2 . 27501 1 225 . 1 1 55 55 LYS HB3 H 1 2.153 0.02 . 2 . . . . . 52 LYS HB3 . 27501 1 226 . 1 1 55 55 LYS N N 15 111.862 0.3 . 1 . . . . . 52 LYS N . 27501 1 227 . 1 1 56 56 SER H H 1 8.625 0.02 . 1 . . . . . 53 SER H . 27501 1 228 . 1 1 56 56 SER HA H 1 4.512 0.02 . 1 . . . . . 53 SER HA . 27501 1 229 . 1 1 56 56 SER HB2 H 1 3.935 0.02 . 2 . . . . . 53 SER HB2 . 27501 1 230 . 1 1 56 56 SER HB3 H 1 3.935 0.02 . 2 . . . . . 53 SER HB3 . 27501 1 231 . 1 1 56 56 SER N N 15 116.412 0.3 . 1 . . . . . 53 SER N . 27501 1 232 . 1 1 57 57 GLY H H 1 8.217 0.02 . 1 . . . . . 54 GLY H . 27501 1 233 . 1 1 57 57 GLY HA2 H 1 4.253 0.02 . 1 . . . . . 54 GLY HA2 . 27501 1 234 . 1 1 57 57 GLY HA3 H 1 3.594 0.02 . 1 . . . . . 54 GLY HA3 . 27501 1 235 . 1 1 57 57 GLY N N 15 113.235 0.3 . 1 . . . . . 54 GLY N . 27501 1 236 . 1 1 59 59 CYS H H 1 8.140 0.02 . 1 . . . . . 56 CYS H . 27501 1 237 . 1 1 59 59 CYS HA H 1 4.276 0.02 . 1 . . . . . 56 CYS HA . 27501 1 238 . 1 1 59 59 CYS HB2 H 1 3.136 0.02 . 1 . . . . . 56 CYS HB2 . 27501 1 239 . 1 1 59 59 CYS HB3 H 1 2.559 0.02 . 1 . . . . . 56 CYS HB3 . 27501 1 240 . 1 1 59 59 CYS N N 15 122.590 0.3 . 1 . . . . . 56 CYS N . 27501 1 stop_ save_