data_27491 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 27491 _Entry.Title ; 1H Chemical Shift Assignments for SG4 variant of Schistocerca gregaria protease inhibitor 2 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2018-05-23 _Entry.Accession_date 2018-05-23 _Entry.Last_release_date 2018-05-23 _Entry.Original_release_date 2018-05-23 _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 . . . . 27491 2 Andrea Bodor . . . . 27491 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' . 27491 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 27491 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 170 27491 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 . 27491 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 27492 'SGPI-2 variant' 27491 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 27491 _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. . . . 27491 1 2 Fanni Sebak F. . . . 27491 1 3 David Heja D. . . . 27491 1 4 David Szakacs D. . . . 27491 1 5 Katalin Zboray K. . . . 27491 1 6 Gitta Schlosser G. . . . 27491 1 7 Andras Micsonai A. . . . 27491 1 8 Jozsef Kardos J. . . . 27491 1 9 Andrea Bodor A. . . . 27491 1 10 Gabor Pal G. . . . 27491 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 27491 _Assembly.ID 1 _Assembly.Name 'SGPI-2 variant' _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 4005 _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 'SGPI-2 variant' 1 $SGPI-2_variant A . yes native no no . . . 27491 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 7 7 SG . 1 . 1 CYS 22 22 SG 1 'SGPI-2 variant' . 4 CYS SG 1 'SGPI-2 variant' . 19 CYS SG 27491 1 2 disulfide single . 1 . 1 CYS 17 17 SG . 1 . 1 CYS 36 36 SG 1 'SGPI-2 variant' . 14 CYS SG 1 'SGPI-2 variant' . 33 CYS SG 27491 1 3 disulfide single . 1 . 1 CYS 20 20 SG . 1 . 1 CYS 31 31 SG 1 'SGPI-2 variant' . 17 CYS SG 1 'SGPI-2 variant' . 28 CYS SG 27491 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_SGPI-2_variant _Entity.Sf_category entity _Entity.Sf_framecode SGPI-2_variant _Entity.Entry_ID 27491 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name SGPI-2_variant _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 ; GSGEVTCEPGTTFKDKCNTC RCGSDGKSADCTMKMCKQ ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq ; -2,G -1,S 0,G 1,E 2,V ...... 33,C 34,K 35,Q ; _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 38 _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 4008 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'serine protease inhibitor' 27491 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 -2 GLY . 27491 1 2 -1 SER . 27491 1 3 0 GLY . 27491 1 4 1 GLU . 27491 1 5 2 VAL . 27491 1 6 3 THR . 27491 1 7 4 CYS . 27491 1 8 5 GLU . 27491 1 9 6 PRO . 27491 1 10 7 GLY . 27491 1 11 8 THR . 27491 1 12 9 THR . 27491 1 13 10 PHE . 27491 1 14 11 LYS . 27491 1 15 12 ASP . 27491 1 16 13 LYS . 27491 1 17 14 CYS . 27491 1 18 15 ASN . 27491 1 19 16 THR . 27491 1 20 17 CYS . 27491 1 21 18 ARG . 27491 1 22 19 CYS . 27491 1 23 20 GLY . 27491 1 24 21 SER . 27491 1 25 22 ASP . 27491 1 26 23 GLY . 27491 1 27 24 LYS . 27491 1 28 25 SER . 27491 1 29 26 ALA . 27491 1 30 27 ASP . 27491 1 31 28 CYS . 27491 1 32 29 THR . 27491 1 33 30 MET . 27491 1 34 31 LYS . 27491 1 35 32 MET . 27491 1 36 33 CYS . 27491 1 37 34 LYS . 27491 1 38 35 GLN . 27491 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 27491 1 . SER 2 2 27491 1 . GLY 3 3 27491 1 . GLU 4 4 27491 1 . VAL 5 5 27491 1 . THR 6 6 27491 1 . CYS 7 7 27491 1 . GLU 8 8 27491 1 . PRO 9 9 27491 1 . GLY 10 10 27491 1 . THR 11 11 27491 1 . THR 12 12 27491 1 . PHE 13 13 27491 1 . LYS 14 14 27491 1 . ASP 15 15 27491 1 . LYS 16 16 27491 1 . CYS 17 17 27491 1 . ASN 18 18 27491 1 . THR 19 19 27491 1 . CYS 20 20 27491 1 . ARG 21 21 27491 1 . CYS 22 22 27491 1 . GLY 23 23 27491 1 . SER 24 24 27491 1 . ASP 25 25 27491 1 . GLY 26 26 27491 1 . LYS 27 27 27491 1 . SER 28 28 27491 1 . ALA 29 29 27491 1 . ASP 30 30 27491 1 . CYS 31 31 27491 1 . THR 32 32 27491 1 . MET 33 33 27491 1 . LYS 34 34 27491 1 . MET 35 35 27491 1 . CYS 36 36 27491 1 . LYS 37 37 27491 1 . GLN 38 38 27491 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 27491 _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 $SGPI-2_variant . 7010 organism . 'Schistocerca gregaria' 'desert locust' . . Eukaryota Metazoa Schistocerca gregaria . . . . . . . . . . . . . 27491 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 27491 _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 $SGPI-2_variant . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . M13KO7 . . . 27491 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 27491 _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 'SGPI-2 variant' 'natural abundance' . . 1 $SGPI-2_variant . . 1 . . mM . . . . 27491 1 2 MES 'natural abundance' . . . . . . 10 . . mM . . . . 27491 1 3 'sodium chloride' 'natural abundance' . . . . . . 50 . . mM . . . . 27491 1 4 DSS 'natural abundance' . . . . . . 5 . . uL . . . . 27491 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 27491 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 6.5 . pH 27491 1 pressure 1 . atm 27491 1 temperature 298 . K 27491 1 stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 27491 _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' . . 27491 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 27491 1 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 27491 _Software.ID 2 _Software.Type . _Software.Name SPARKY _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 27491 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 27491 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 27491 _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 27491 _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 . . . 27491 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 27491 _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-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27491 1 2 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27491 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 27491 _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 . . . . . 27491 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 27491 _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-1H TOCSY' . . . 27491 1 2 '2D 1H-1H NOESY' . . . 27491 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 5 5 VAL H H 1 8.207 0.02 . 1 . . . . . 2 VAL H . 27491 1 2 . 1 1 5 5 VAL HA H 1 4.144 0.02 . 1 . . . . . 2 VAL HA . 27491 1 3 . 1 1 5 5 VAL HB H 1 1.956 0.02 . 1 . . . . . 2 VAL HB . 27491 1 4 . 1 1 5 5 VAL HG11 H 1 0.839 0.02 . 2 . . . . . 2 VAL HG11 . 27491 1 5 . 1 1 5 5 VAL HG12 H 1 0.839 0.02 . 2 . . . . . 2 VAL HG12 . 27491 1 6 . 1 1 5 5 VAL HG13 H 1 0.839 0.02 . 2 . . . . . 2 VAL HG13 . 27491 1 7 . 1 1 5 5 VAL HG21 H 1 0.754 0.02 . 1 . . . . . 2 VAL HG21 . 27491 1 8 . 1 1 5 5 VAL HG22 H 1 0.754 0.02 . 2 . . . . . 2 VAL HG22 . 27491 1 9 . 1 1 5 5 VAL HG23 H 1 0.754 0.02 . 2 . . . . . 2 VAL HG23 . 27491 1 10 . 1 1 6 6 THR H H 1 7.996 0.02 . 1 . . . . . 3 THR H . 27491 1 11 . 1 1 6 6 THR HA H 1 4.760 0.02 . 1 . . . . . 3 THR HA . 27491 1 12 . 1 1 6 6 THR HB H 1 4.043 0.02 . 1 . . . . . 3 THR HB . 27491 1 13 . 1 1 6 6 THR HG21 H 1 1.153 0.02 . 1 . . . . . 3 THR HG1 . 27491 1 14 . 1 1 6 6 THR HG22 H 1 1.153 0.02 . 1 . . . . . 3 THR HG1 . 27491 1 15 . 1 1 6 6 THR HG23 H 1 1.153 0.02 . 1 . . . . . 3 THR HG1 . 27491 1 16 . 1 1 7 7 CYS H H 1 8.589 0.02 . 1 . . . . . 4 CYS H . 27491 1 17 . 1 1 7 7 CYS HA H 1 4.638 0.02 . 1 . . . . . 4 CYS HA . 27491 1 18 . 1 1 7 7 CYS HB2 H 1 2.850 0.02 . 1 . . . . . 4 CYS HB2 . 27491 1 19 . 1 1 7 7 CYS HB3 H 1 2.452 0.02 . 1 . . . . . 4 CYS HB3 . 27491 1 20 . 1 1 8 8 GLU H H 1 8.524 0.02 . 1 . . . . . 5 GLU H . 27491 1 21 . 1 1 8 8 GLU HA H 1 4.666 0.02 . 1 . . . . . 5 GLU HA . 27491 1 22 . 1 1 8 8 GLU HB2 H 1 2.409 0.02 . 2 . . . . . 5 GLU HB2 . 27491 1 23 . 1 1 8 8 GLU HB3 H 1 2.409 0.02 . 2 . . . . . 5 GLU HB3 . 27491 1 24 . 1 1 8 8 GLU HG2 H 1 2.013 0.02 . 1 . . . . . 5 GLU HG2 . 27491 1 25 . 1 1 9 9 PRO HA H 1 4.053 0.02 . 1 . . . . . 6 PRO HA . 27491 1 26 . 1 1 9 9 PRO HB2 H 1 2.319 0.02 . 1 . . . . . 6 PRO HB2 . 27491 1 27 . 1 1 9 9 PRO HB3 H 1 1.937 0.02 . 1 . . . . . 6 PRO HB3 . 27491 1 28 . 1 1 9 9 PRO HG2 H 1 2.152 0.02 . 1 . . . . . 6 PRO HG2 . 27491 1 29 . 1 1 9 9 PRO HG3 H 1 1.774 0.02 . 1 . . . . . 6 PRO HG3 . 27491 1 30 . 1 1 9 9 PRO HD2 H 1 3.816 0.02 . 1 . . . . . 6 PRO HD2 . 27491 1 31 . 1 1 9 9 PRO HD3 H 1 3.816 0.02 . 2 . . . . . 6 PRO HD3 . 27491 1 32 . 1 1 10 10 GLY H H 1 7.619 0.02 . 1 . . . . . 7 GLY H . 27491 1 33 . 1 1 10 10 GLY HA2 H 1 4.236 0.02 . 1 . . . . . 7 GLY HA2 . 27491 1 34 . 1 1 10 10 GLY HA3 H 1 3.758 0.02 . 1 . . . . . 7 GLY HA3 . 27491 1 35 . 1 1 11 11 THR H H 1 7.712 0.02 . 1 . . . . . 8 THR H . 27491 1 36 . 1 1 11 11 THR HA H 1 4.635 0.02 . 1 . . . . . 8 THR HA . 27491 1 37 . 1 1 11 11 THR HB H 1 4.446 0.02 . 1 . . . . . 8 THR HB . 27491 1 38 . 1 1 11 11 THR HG21 H 1 1.273 0.02 . 1 . . . . . 8 THR HG1 . 27491 1 39 . 1 1 11 11 THR HG22 H 1 1.273 0.02 . 1 . . . . . 8 THR HG1 . 27491 1 40 . 1 1 11 11 THR HG23 H 1 1.273 0.02 . 1 . . . . . 8 THR HG1 . 27491 1 41 . 1 1 12 12 THR H H 1 8.560 0.02 . 1 . . . . . 9 THR H . 27491 1 42 . 1 1 12 12 THR HA H 1 5.526 0.02 . 1 . . . . . 9 THR HA . 27491 1 43 . 1 1 12 12 THR HB H 1 4.030 0.02 . 1 . . . . . 9 THR HB . 27491 1 44 . 1 1 12 12 THR HG21 H 1 1.130 0.02 . 1 . . . . . 9 THR HG1 . 27491 1 45 . 1 1 12 12 THR HG22 H 1 1.130 0.02 . 1 . . . . . 9 THR HG1 . 27491 1 46 . 1 1 12 12 THR HG23 H 1 1.130 0.02 . 1 . . . . . 9 THR HG1 . 27491 1 47 . 1 1 13 13 PHE H H 1 8.961 0.02 . 1 . . . . . 10 PHE H . 27491 1 48 . 1 1 13 13 PHE HA H 1 5.066 0.02 . 1 . . . . . 10 PHE HA . 27491 1 49 . 1 1 13 13 PHE HB2 H 1 3.143 0.02 . 2 . . . . . 10 PHE HB2 . 27491 1 50 . 1 1 13 13 PHE HB3 H 1 3.106 0.02 . 2 . . . . . 10 PHE HB3 . 27491 1 51 . 1 1 14 14 LYS H H 1 8.771 0.02 . 1 . . . . . 11 LYS H . 27491 1 52 . 1 1 14 14 LYS HA H 1 4.811 0.02 . 1 . . . . . 11 LYS HA . 27491 1 53 . 1 1 14 14 LYS HB2 H 1 1.859 0.02 . 2 . . . . . 11 LYS HB2 . 27491 1 54 . 1 1 14 14 LYS HB3 H 1 1.859 0.02 . 2 . . . . . 11 LYS HB3 . 27491 1 55 . 1 1 14 14 LYS HG2 H 1 1.519 0.02 . 2 . . . . . 11 LYS HG2 . 27491 1 56 . 1 1 14 14 LYS HG3 H 1 1.519 0.02 . 2 . . . . . 11 LYS HG3 . 27491 1 57 . 1 1 14 14 LYS HD2 H 1 1.648 0.02 . 2 . . . . . 11 LYS HD2 . 27491 1 58 . 1 1 14 14 LYS HD3 H 1 1.648 0.02 . 2 . . . . . 11 LYS HD3 . 27491 1 59 . 1 1 15 15 ASP H H 1 8.190 0.02 . 1 . . . . . 12 ASP H . 27491 1 60 . 1 1 15 15 ASP HA H 1 4.813 0.02 . 1 . . . . . 12 ASP HA . 27491 1 61 . 1 1 15 15 ASP HB2 H 1 2.506 0.02 . 1 . . . . . 12 ASP HB2 . 27491 1 62 . 1 1 15 15 ASP HB3 H 1 2.678 0.02 . 1 . . . . . 12 ASP HB3 . 27491 1 63 . 1 1 16 16 LYS H H 1 9.377 0.02 . 1 . . . . . 13 LYS H . 27491 1 64 . 1 1 16 16 LYS HA H 1 3.794 0.02 . 1 . . . . . 13 LYS HA . 27491 1 65 . 1 1 16 16 LYS HB2 H 1 2.241 0.02 . 1 . . . . . 13 LYS HB2 . 27491 1 66 . 1 1 16 16 LYS HB3 H 1 1.880 0.02 . 1 . . . . . 13 LYS HB3 . 27491 1 67 . 1 1 16 16 LYS HG2 H 1 1.631 0.02 . 1 . . . . . 13 LYS HG2 . 27491 1 68 . 1 1 16 16 LYS HG3 H 1 1.513 0.02 . 1 . . . . . 13 LYS HG3 . 27491 1 69 . 1 1 17 17 CYS H H 1 8.442 0.02 . 1 . . . . . 14 CYS H . 27491 1 70 . 1 1 17 17 CYS HA H 1 4.946 0.02 . 1 . . . . . 14 CYS HA . 27491 1 71 . 1 1 17 17 CYS HB2 H 1 3.353 0.02 . 1 . . . . . 14 CYS HB2 . 27491 1 72 . 1 1 17 17 CYS HB3 H 1 3.132 0.02 . 1 . . . . . 14 CYS HB3 . 27491 1 73 . 1 1 18 18 ASN H H 1 8.447 0.02 . 1 . . . . . 15 ASN H . 27491 1 74 . 1 1 18 18 ASN HA H 1 4.829 0.02 . 1 . . . . . 15 ASN HA . 27491 1 75 . 1 1 18 18 ASN HB2 H 1 2.910 0.02 . 1 . . . . . 15 ASN HB2 . 27491 1 76 . 1 1 18 18 ASN HB3 H 1 2.608 0.02 . 1 . . . . . 15 ASN HB3 . 27491 1 77 . 1 1 19 19 THR H H 1 8.232 0.02 . 1 . . . . . 16 THR H . 27491 1 78 . 1 1 19 19 THR HA H 1 4.564 0.02 . 1 . . . . . 16 THR HA . 27491 1 79 . 1 1 19 19 THR HB H 1 3.902 0.02 . 1 . . . . . 16 THR HB . 27491 1 80 . 1 1 19 19 THR HG21 H 1 1.095 0.02 . 1 . . . . . 16 THR HG1 . 27491 1 81 . 1 1 19 19 THR HG22 H 1 1.095 0.02 . 1 . . . . . 16 THR HG1 . 27491 1 82 . 1 1 19 19 THR HG23 H 1 1.095 0.02 . 1 . . . . . 16 THR HG1 . 27491 1 83 . 1 1 20 20 CYS H H 1 8.966 0.02 . 1 . . . . . 17 CYS H . 27491 1 84 . 1 1 20 20 CYS HA H 1 5.196 0.02 . 1 . . . . . 17 CYS HA . 27491 1 85 . 1 1 20 20 CYS HB2 H 1 1.877 0.02 . 1 . . . . . 17 CYS HB2 . 27491 1 86 . 1 1 20 20 CYS HB3 H 1 1.071 0.02 . 1 . . . . . 17 CYS HB3 . 27491 1 87 . 1 1 21 21 ARG H H 1 8.551 0.02 . 1 . . . . . 18 ARG H . 27491 1 88 . 1 1 21 21 ARG HA H 1 4.952 0.02 . 1 . . . . . 18 ARG HA . 27491 1 89 . 1 1 21 21 ARG HB2 H 1 1.837 0.02 . 1 . . . . . 18 ARG HB2 . 27491 1 90 . 1 1 21 21 ARG HB3 H 1 1.700 0.02 . 1 . . . . . 18 ARG HB3 . 27491 1 91 . 1 1 21 21 ARG HG2 H 1 1.530 0.02 . 1 . . . . . 18 ARG HG2 . 27491 1 92 . 1 1 21 21 ARG HG3 H 1 1.457 0.02 . 1 . . . . . 18 ARG HG3 . 27491 1 93 . 1 1 21 21 ARG HD2 H 1 3.157 0.02 . 2 . . . . . 18 ARG HD2 . 27491 1 94 . 1 1 21 21 ARG HD3 H 1 3.157 0.02 . 2 . . . . . 18 ARG HD3 . 27491 1 95 . 1 1 22 22 CYS H H 1 9.464 0.02 . 1 . . . . . 19 CYS H . 27491 1 96 . 1 1 22 22 CYS HA H 1 4.755 0.02 . 1 . . . . . 19 CYS HA . 27491 1 97 . 1 1 22 22 CYS HB2 H 1 3.388 0.02 . 1 . . . . . 19 CYS HB2 . 27491 1 98 . 1 1 22 22 CYS HB3 H 1 2.925 0.02 . 1 . . . . . 19 CYS HB3 . 27491 1 99 . 1 1 23 23 GLY H H 1 9.198 0.02 . 1 . . . . . 20 GLY H . 27491 1 100 . 1 1 23 23 GLY HA2 H 1 4.270 0.02 . 1 . . . . . 20 GLY HA2 . 27491 1 101 . 1 1 23 23 GLY HA3 H 1 3.954 0.02 . 1 . . . . . 20 GLY HA3 . 27491 1 102 . 1 1 24 24 SER H H 1 8.734 0.02 . 1 . . . . . 21 SER H . 27491 1 103 . 1 1 24 24 SER HA H 1 4.125 0.02 . 1 . . . . . 21 SER HA . 27491 1 104 . 1 1 24 24 SER HB2 H 1 3.943 0.02 . 2 . . . . . 21 SER HB2 . 27491 1 105 . 1 1 24 24 SER HB3 H 1 3.943 0.02 . 2 . . . . . 21 SER HB3 . 27491 1 106 . 1 1 25 25 ASP H H 1 7.986 0.02 . 1 . . . . . 22 ASP H . 27491 1 107 . 1 1 25 25 ASP HA H 1 4.551 0.02 . 1 . . . . . 22 ASP HA . 27491 1 108 . 1 1 25 25 ASP HB2 H 1 2.977 0.02 . 1 . . . . . 22 ASP HB2 . 27491 1 109 . 1 1 25 25 ASP HB3 H 1 2.697 0.02 . 1 . . . . . 22 ASP HB3 . 27491 1 110 . 1 1 26 26 GLY H H 1 7.916 0.02 . 1 . . . . . 23 GLY H . 27491 1 111 . 1 1 26 26 GLY HA2 H 1 4.199 0.02 . 1 . . . . . 23 GLY HA2 . 27491 1 112 . 1 1 26 26 GLY HA3 H 1 4.024 0.02 . 1 . . . . . 23 GLY HA3 . 27491 1 113 . 1 1 27 27 LYS H H 1 7.980 0.02 . 1 . . . . . 24 LYS H . 27491 1 114 . 1 1 27 27 LYS HA H 1 5.059 0.02 . 1 . . . . . 24 LYS HA . 27491 1 115 . 1 1 27 27 LYS HB2 H 1 2.027 0.02 . 1 . . . . . 24 LYS HB2 . 27491 1 116 . 1 1 27 27 LYS HB3 H 1 1.537 0.02 . 1 . . . . . 24 LYS HB3 . 27491 1 117 . 1 1 27 27 LYS HG2 H 1 1.363 0.02 . 1 . . . . . 24 LYS HG2 . 27491 1 118 . 1 1 27 27 LYS HG3 H 1 1.316 0.02 . 1 . . . . . 24 LYS HG3 . 27491 1 119 . 1 1 27 27 LYS HD2 H 1 1.719 0.02 . 1 . . . . . 24 LYS HD2 . 27491 1 120 . 1 1 27 27 LYS HD3 H 1 1.658 0.02 . 1 . . . . . 24 LYS HD3 . 27491 1 121 . 1 1 28 28 SER H H 1 7.818 0.02 . 1 . . . . . 25 SER H . 27491 1 122 . 1 1 28 28 SER HA H 1 4.616 0.02 . 1 . . . . . 25 SER HA . 27491 1 123 . 1 1 28 28 SER HB2 H 1 4.038 0.02 . 1 . . . . . 25 SER HB2 . 27491 1 124 . 1 1 28 28 SER HB3 H 1 3.811 0.02 . 1 . . . . . 25 SER HB3 . 27491 1 125 . 1 1 29 29 ALA H H 1 8.747 0.02 . 1 . . . . . 26 ALA H . 27491 1 126 . 1 1 29 29 ALA HA H 1 5.000 0.02 . 1 . . . . . 26 ALA HA . 27491 1 127 . 1 1 29 29 ALA HB1 H 1 1.394 0.02 . 1 . . . . . 26 ALA MB . 27491 1 128 . 1 1 29 29 ALA HB2 H 1 1.394 0.02 . 1 . . . . . 26 ALA MB . 27491 1 129 . 1 1 29 29 ALA HB3 H 1 1.394 0.02 . 1 . . . . . 26 ALA MB . 27491 1 130 . 1 1 30 30 ASP H H 1 8.285 0.02 . 1 . . . . . 27 ASP H . 27491 1 131 . 1 1 30 30 ASP HA H 1 4.975 0.02 . 1 . . . . . 27 ASP HA . 27491 1 132 . 1 1 30 30 ASP HB2 H 1 2.805 0.02 . 1 . . . . . 27 ASP HB2 . 27491 1 133 . 1 1 30 30 ASP HB3 H 1 2.652 0.02 . 1 . . . . . 27 ASP HB3 . 27491 1 134 . 1 1 31 31 CYS H H 1 8.899 0.02 . 1 . . . . . 28 CYS H . 27491 1 135 . 1 1 31 31 CYS HA H 1 5.637 0.02 . 1 . . . . . 28 CYS HA . 27491 1 136 . 1 1 31 31 CYS HB2 H 1 3.025 0.02 . 1 . . . . . 28 CYS HB2 . 27491 1 137 . 1 1 31 31 CYS HB3 H 1 2.921 0.02 . 1 . . . . . 28 CYS HB3 . 27491 1 138 . 1 1 32 32 THR H H 1 8.491 0.02 . 1 . . . . . 29 THR H . 27491 1 139 . 1 1 32 32 THR HA H 1 4.568 0.02 . 1 . . . . . 29 THR HA . 27491 1 140 . 1 1 32 32 THR HB H 1 4.274 0.02 . 1 . . . . . 29 THR HB . 27491 1 141 . 1 1 34 34 LYS H H 1 8.787 0.02 . 1 . . . . . 31 LYS H . 27491 1 142 . 1 1 34 34 LYS HA H 1 4.236 0.02 . 1 . . . . . 31 LYS HA . 27491 1 143 . 1 1 34 34 LYS HB2 H 1 1.795 0.02 . 1 . . . . . 31 LYS HB2 . 27491 1 144 . 1 1 34 34 LYS HB3 H 1 1.728 0.02 . 1 . . . . . 31 LYS HB3 . 27491 1 145 . 1 1 34 34 LYS HG2 H 1 1.478 0.02 . 2 . . . . . 31 LYS HG2 . 27491 1 146 . 1 1 34 34 LYS HG3 H 1 1.478 0.02 . 2 . . . . . 31 LYS HG3 . 27491 1 147 . 1 1 35 35 MET H H 1 8.640 0.02 . 1 . . . . . 32 MET H . 27491 1 148 . 1 1 35 35 MET HA H 1 4.472 0.02 . 1 . . . . . 32 MET HA . 27491 1 149 . 1 1 35 35 MET HB2 H 1 2.034 0.02 . 2 . . . . . 32 MET HB2 . 27491 1 150 . 1 1 35 35 MET HB3 H 1 2.034 0.02 . 2 . . . . . 32 MET HB3 . 27491 1 151 . 1 1 35 35 MET HG2 H 1 2.614 0.02 . 1 . . . . . 32 MET HG2 . 27491 1 152 . 1 1 35 35 MET HG3 H 1 2.540 0.02 . 1 . . . . . 32 MET HG3 . 27491 1 153 . 1 1 36 36 CYS H H 1 8.676 0.02 . 1 . . . . . 33 CYS H . 27491 1 154 . 1 1 36 36 CYS HA H 1 4.898 0.02 . 1 . . . . . 33 CYS HA . 27491 1 155 . 1 1 36 36 CYS HB2 H 1 3.531 0.02 . 1 . . . . . 33 CYS HB2 . 27491 1 156 . 1 1 36 36 CYS HB3 H 1 2.841 0.02 . 1 . . . . . 33 CYS HB3 . 27491 1 157 . 1 1 37 37 LYS H H 1 8.581 0.02 . 1 . . . . . 34 LYS H . 27491 1 158 . 1 1 37 37 LYS HA H 1 4.334 0.02 . 1 . . . . . 34 LYS HA . 27491 1 159 . 1 1 37 37 LYS HB2 H 1 1.864 0.02 . 1 . . . . . 34 LYS HB2 . 27491 1 160 . 1 1 37 37 LYS HB3 H 1 1.767 0.02 . 1 . . . . . 34 LYS HB3 . 27491 1 161 . 1 1 37 37 LYS HG2 H 1 1.455 0.02 . 2 . . . . . 34 LYS HG2 . 27491 1 162 . 1 1 37 37 LYS HG3 H 1 1.455 0.02 . 2 . . . . . 34 LYS HG3 . 27491 1 163 . 1 1 37 37 LYS HD2 H 1 1.690 0.02 . 2 . . . . . 34 LYS HD2 . 27491 1 164 . 1 1 37 37 LYS HD3 H 1 1.690 0.02 . 2 . . . . . 34 LYS HD3 . 27491 1 165 . 1 1 38 38 GLN H H 1 8.125 0.02 . 1 . . . . . 35 GLN H . 27491 1 166 . 1 1 38 38 GLN HA H 1 4.174 0.02 . 1 . . . . . 35 GLN HA . 27491 1 167 . 1 1 38 38 GLN HB2 H 1 1.939 0.02 . 2 . . . . . 35 GLN HB2 . 27491 1 168 . 1 1 38 38 GLN HB3 H 1 1.939 0.02 . 2 . . . . . 35 GLN HB3 . 27491 1 169 . 1 1 38 38 GLN HG2 H 1 2.295 0.02 . 2 . . . . . 35 GLN HG2 . 27491 1 170 . 1 1 38 38 GLN HG3 H 1 2.295 0.02 . 2 . . . . . 35 GLN HG3 . 27491 1 stop_ save_