data_4246 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 4246 _Entry.Title ; 3D Structure of the M8L Mutant of Squash Trypsin Inhibitor CMTI-I, NMR, 6 Structures ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 1998-10-15 _Entry.Accession_date 1998-10-15 _Entry.Last_release_date 2000-05-02 _Entry.Original_release_date 2000-05-02 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 2.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Igor Zhukov . Yu . 4246 2 Krystina Bolewska . . . 4246 3 Andrzej Bierzynski . . . 4246 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 4246 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 198 4246 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 . . 2000-05-02 1998-10-15 original author . 4246 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2V1V 'BMRB Entry Tracking System' 4246 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 4246 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code 20178923 _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation ; Zhukov, I., Bolewska, K., and Bierzynski, A., "Conservative Mutation Met8-->Leu Affects the Folding Process and Structural Stability of Squash Trypsin Inhibitor CMTI-I," Protein Sci. 9, 273-279 (2000). ; _Citation.Title ; Conservative Mutation Met8-->Leu Affects the Folding Process and Structural Stability of Squash Trypsin Inhibitor CMTI-I ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Protein Sci.' _Citation.Journal_name_full 'Protein Science' _Citation.Journal_volume 9 _Citation.Journal_issue . _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 273 _Citation.Page_last 279 _Citation.Year 2000 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Igor Zhukov . Yu . 4246 1 2 Krystina Bolewska . . . 4246 1 3 Andrzej Bierzynski . . . 4246 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'serine protease inhibitor' 4246 1 'trypsin inhibitor' 4246 1 stop_ save_ save_citation_one _Citation.Sf_category citations _Citation.Sf_framecode citation_one _Citation.Entry_ID 4246 _Citation.ID 2 _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 8589602 _Citation.Full_citation ; Wishart, D. S., Bigam, C. G., Yao, J., Abildgaard, F., Dyson, H. J., Oldfield, E., Markley, J. L., and Sykes, B. D. J. Biomol. NMR 6, 135-140 (1995). ; _Citation.Title '1H, 13C and 15N chemical shift referencing in biomolecular NMR.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biomol. NMR' _Citation.Journal_name_full 'Journal of biomolecular NMR' _Citation.Journal_volume 6 _Citation.Journal_issue 2 _Citation.Journal_ASTM . _Citation.Journal_ISSN 0925-2738 _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 135 _Citation.Page_last 140 _Citation.Year 1995 _Citation.Details ; A considerable degree of variability exists in the way that 1H, 13C and 15N chemical shifts are reported and referenced for biomolecules. In this article we explore some of the reasons for this situation and propose guidelines for future chemical shift referencing and for conversion from many common 1H, 13C and 15N chemical shift standards, now used in biomolecular NMR, to those proposed here. ; loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 'D S' Wishart D. S. . 4246 2 2 'C G' Bigam C. G. . 4246 2 3 J Yao J. . . 4246 2 4 F Abildgaard F. . . 4246 2 5 'H J' Dyson H. J. . 4246 2 6 E Oldfield E. . . 4246 2 7 'J L' Markley J. L. . 4246 2 8 'B D' Sykes B. D. . 4246 2 stop_ save_ save_citation_two _Citation.Sf_category citations _Citation.Sf_framecode citation_two _Citation.Entry_ID 4246 _Citation.ID 3 _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation ; Bartels, C., Xia, T., Guntert, P., Billeter, M. & Wuthrich,K. The program Xeasy for computer-supported NMR spectral analysis. J. Biomol. NMR 5, 1-10 (1995). ; _Citation.Title . _Citation.Status . _Citation.Type . _Citation.Journal_abbrev . _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _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 . _Citation.Page_last . _Citation.Year . _Citation.Details . save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_CMTI-I(M8L) _Assembly.Sf_category assembly _Assembly.Sf_framecode system_CMTI-I(M8L) _Assembly.Entry_ID 4246 _Assembly.ID 1 _Assembly.Name CMTI-I(M8L) _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 'not reported' _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details 'Residue Met8 has been replaced by Leu' _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Assembly_type.Type _Assembly_type.Entry_ID _Assembly_type.Assembly_ID monomer 4246 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 CMTI-I(M8L) 1 $CMTI-I(M8L) . . . native . . . . . 4246 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 . PDB 1BXJ . 'A Chain A, 3d Structure Of The M8l Mutant Of Squash Trypsin Inhibitor Cmti-I, Nmr, 6 Stuctures' . . . . 4246 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID CMTI-I(M8L) abbreviation 4246 1 CMTI-I(M8L) system 4246 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'trypsin inhibitor' 4246 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_CMTI-I(M8L) _Entity.Sf_category entity _Entity.Sf_framecode CMTI-I(M8L) _Entity.Entry_ID 4246 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name CMTI-I(M8L) _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 ; RVCPRILLECKKDSDCLAEC VCLEHGYCG ; _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 29 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'not reported' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-24 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 1LU0 . "Atomic Resolution Structure Of Squash Trypsin Inhibitor: Unexpected Metal Coordination" . . . . . 100.00 29 100.00 100.00 1.92e-10 . . . . 4246 1 2 no PDB 2V1V . "3d Structure Of The M8l Mutant Of Squash Trypsin Inhibitor Cmti-I" . . . . . 100.00 29 100.00 100.00 1.92e-10 . . . . 4246 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID CMTI-I abbreviation 4246 1 CMTI-I(M8L) common 4246 1 M8L variant 4246 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 . ARG . 4246 1 2 . VAL . 4246 1 3 . CYS . 4246 1 4 . PRO . 4246 1 5 . ARG . 4246 1 6 . ILE . 4246 1 7 . LEU . 4246 1 8 . LEU . 4246 1 9 . GLU . 4246 1 10 . CYS . 4246 1 11 . LYS . 4246 1 12 . LYS . 4246 1 13 . ASP . 4246 1 14 . SER . 4246 1 15 . ASP . 4246 1 16 . CYS . 4246 1 17 . LEU . 4246 1 18 . ALA . 4246 1 19 . GLU . 4246 1 20 . CYS . 4246 1 21 . VAL . 4246 1 22 . CYS . 4246 1 23 . LEU . 4246 1 24 . GLU . 4246 1 25 . HIS . 4246 1 26 . GLY . 4246 1 27 . TYR . 4246 1 28 . CYS . 4246 1 29 . GLY . 4246 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 . ARG 1 1 4246 1 . VAL 2 2 4246 1 . CYS 3 3 4246 1 . PRO 4 4 4246 1 . ARG 5 5 4246 1 . ILE 6 6 4246 1 . LEU 7 7 4246 1 . LEU 8 8 4246 1 . GLU 9 9 4246 1 . CYS 10 10 4246 1 . LYS 11 11 4246 1 . LYS 12 12 4246 1 . ASP 13 13 4246 1 . SER 14 14 4246 1 . ASP 15 15 4246 1 . CYS 16 16 4246 1 . LEU 17 17 4246 1 . ALA 18 18 4246 1 . GLU 19 19 4246 1 . CYS 20 20 4246 1 . VAL 21 21 4246 1 . CYS 22 22 4246 1 . LEU 23 23 4246 1 . GLU 24 24 4246 1 . HIS 25 25 4246 1 . GLY 26 26 4246 1 . TYR 27 27 4246 1 . CYS 28 28 4246 1 . GLY 29 29 4246 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 4246 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Subvariant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $CMTI-I(M8L) . 3661 organism . 'Cucurbita maxima' squash . . Eukaryota Viridiplantae Cucurbita maxima . . . seed . . . . . . . . . . . . . . . . . 4246 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 4246 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $CMTI-I(M8L) . 'recombinant technology' 'Escherichia coli' 'E. coli' . . Escherichia coli BL21(DE3) . . . . . . . . . . . . plasmid . . pLys_S . . . . . . 4246 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_one _Sample.Sf_category sample _Sample.Sf_framecode sample_one _Sample.Entry_ID 4246 _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 CMTI-I(M8L) . . . 1 $CMTI-I(M8L) . . . . 10.0 mM . . . . 4246 1 2 NaCl . . . . . . . 50 . . mM . . . . 4246 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_one _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_one _Sample_condition_list.Entry_ID 4246 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 5.6 0.2 n/a 4246 1 pressure 1 . atm 4246 1 temperature 303 0.2 K 4246 1 stop_ save_ ############################ # Computer software used # ############################ save_software_one _Software.Sf_category software _Software.Sf_framecode software_one _Software.Entry_ID 4246 _Software.ID 1 _Software.Name XEASY _Software.Version 3.21 _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'assignment and integration of two-dimensional NMR spectra' 4246 1 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 3 $citation_two 4246 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_one _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_one _NMR_spectrometer.Entry_ID 4246 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model UNITYplus _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 4246 _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_one Varian UNITYplus . 500 . . . 4246 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 4246 _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 NOESY . . . . . . . . . . . 1 $sample_one . . . 1 $sample_conditions_one . . . 1 $NMR_spectrometer_one . . . . . . . . . . . . . . . . 4246 1 2 TOCSY . . . . . . . . . . . 1 $sample_one . . . 1 $sample_conditions_one . . . 1 $NMR_spectrometer_one . . . . . . . . . . . . . . . . 4246 1 3 DQF-COSY . . . . . . . . . . . 1 $sample_one . . . 1 $sample_conditions_one . . . 1 $NMR_spectrometer_one . . . . . . . . . . . . . . . . 4246 1 stop_ save_ save_NMR_spec_expt__0_1 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_1 _NMR_spec_expt.Entry_ID 4246 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name NOESY _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer_one _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID 1 _NMR_spec_expt.Software_label $software_one _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_2 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_2 _NMR_spec_expt.Entry_ID 4246 _NMR_spec_expt.ID 2 _NMR_spec_expt.Name TOCSY _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer_one _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID 1 _NMR_spec_expt.Software_label $software_one _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_3 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_3 _NMR_spec_expt.Entry_ID 4246 _NMR_spec_expt.ID 3 _NMR_spec_expt.Name DQF-COSY _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer_one _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID 1 _NMR_spec_expt.Software_label $software_one _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_one _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_one _Chem_shift_reference.Entry_ID 4246 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 TSP 'methyl protons' . . . . ppm 0.00 internal direct . internal spherical parallel_to_Bo . . . . . . 4246 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_chemical_shift_assignment_one _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_assignment_one _Assigned_chem_shift_list.Entry_ID 4246 _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_one _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_one _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 $sample_one . 4246 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 ARG HA H 1 4.12 . . 1 . . . . . . . . 4246 1 2 . 1 1 1 1 ARG HB2 H 1 1.89 . . 1 . . . . . . . . 4246 1 3 . 1 1 1 1 ARG HB3 H 1 1.89 . . 1 . . . . . . . . 4246 1 4 . 1 1 1 1 ARG HG2 H 1 1.58 . . 2 . . . . . . . . 4246 1 5 . 1 1 1 1 ARG HG3 H 1 1.42 . . 2 . . . . . . . . 4246 1 6 . 1 1 1 1 ARG HD2 H 1 3.30 . . 2 . . . . . . . . 4246 1 7 . 1 1 1 1 ARG HD3 H 1 3.24 . . 2 . . . . . . . . 4246 1 8 . 1 1 1 1 ARG HE H 1 7.37 . . 1 . . . . . . . . 4246 1 9 . 1 1 2 2 VAL H H 1 9.14 . . 1 . . . . . . . . 4246 1 10 . 1 1 2 2 VAL HA H 1 4.10 . . 1 . . . . . . . . 4246 1 11 . 1 1 2 2 VAL HB H 1 2.05 . . 1 . . . . . . . . 4246 1 12 . 1 1 2 2 VAL HG11 H 1 0.94 . . 2 . . . . . . . . 4246 1 13 . 1 1 2 2 VAL HG12 H 1 0.94 . . 2 . . . . . . . . 4246 1 14 . 1 1 2 2 VAL HG13 H 1 0.94 . . 2 . . . . . . . . 4246 1 15 . 1 1 2 2 VAL HG21 H 1 0.89 . . 2 . . . . . . . . 4246 1 16 . 1 1 2 2 VAL HG22 H 1 0.89 . . 2 . . . . . . . . 4246 1 17 . 1 1 2 2 VAL HG23 H 1 0.89 . . 2 . . . . . . . . 4246 1 18 . 1 1 3 3 CYS H H 1 8.55 . . 1 . . . . . . . . 4246 1 19 . 1 1 3 3 CYS HA H 1 5.23 . . 1 . . . . . . . . 4246 1 20 . 1 1 3 3 CYS HB2 H 1 2.80 . . 2 . . . . . . . . 4246 1 21 . 1 1 3 3 CYS HB3 H 1 2.72 . . 2 . . . . . . . . 4246 1 22 . 1 1 4 4 PRO HA H 1 4.46 . . 1 . . . . . . . . 4246 1 23 . 1 1 4 4 PRO HB2 H 1 2.33 . . 2 . . . . . . . . 4246 1 24 . 1 1 4 4 PRO HB3 H 1 1.84 . . 2 . . . . . . . . 4246 1 25 . 1 1 4 4 PRO HG2 H 1 1.99 . . 1 . . . . . . . . 4246 1 26 . 1 1 4 4 PRO HG3 H 1 1.99 . . 1 . . . . . . . . 4246 1 27 . 1 1 4 4 PRO HD2 H 1 3.85 . . 2 . . . . . . . . 4246 1 28 . 1 1 4 4 PRO HD3 H 1 3.63 . . 2 . . . . . . . . 4246 1 29 . 1 1 5 5 ARG H H 1 8.49 . . 1 . . . . . . . . 4246 1 30 . 1 1 5 5 ARG HA H 1 4.40 . . 1 . . . . . . . . 4246 1 31 . 1 1 5 5 ARG HB2 H 1 1.94 . . 1 . . . . . . . . 4246 1 32 . 1 1 5 5 ARG HB3 H 1 1.94 . . 1 . . . . . . . . 4246 1 33 . 1 1 5 5 ARG HG2 H 1 1.74 . . 1 . . . . . . . . 4246 1 34 . 1 1 5 5 ARG HG3 H 1 1.74 . . 1 . . . . . . . . 4246 1 35 . 1 1 5 5 ARG HD2 H 1 3.25 . . 1 . . . . . . . . 4246 1 36 . 1 1 5 5 ARG HD3 H 1 3.25 . . 1 . . . . . . . . 4246 1 37 . 1 1 5 5 ARG HE H 1 7.21 . . 1 . . . . . . . . 4246 1 38 . 1 1 6 6 ILE H H 1 7.48 . . 1 . . . . . . . . 4246 1 39 . 1 1 6 6 ILE HA H 1 4.27 . . 1 . . . . . . . . 4246 1 40 . 1 1 6 6 ILE HB H 1 1.73 . . 1 . . . . . . . . 4246 1 41 . 1 1 6 6 ILE HG21 H 1 1.03 . . 1 . . . . . . . . 4246 1 42 . 1 1 6 6 ILE HG22 H 1 1.03 . . 1 . . . . . . . . 4246 1 43 . 1 1 6 6 ILE HG23 H 1 1.03 . . 1 . . . . . . . . 4246 1 44 . 1 1 6 6 ILE HG12 H 1 1.37 . . 1 . . . . . . . . 4246 1 45 . 1 1 6 6 ILE HG13 H 1 1.37 . . 1 . . . . . . . . 4246 1 46 . 1 1 6 6 ILE HD11 H 1 0.86 . . 1 . . . . . . . . 4246 1 47 . 1 1 6 6 ILE HD12 H 1 0.86 . . 1 . . . . . . . . 4246 1 48 . 1 1 6 6 ILE HD13 H 1 0.86 . . 1 . . . . . . . . 4246 1 49 . 1 1 7 7 LEU H H 1 8.62 . . 1 . . . . . . . . 4246 1 50 . 1 1 7 7 LEU HA H 1 4.43 . . 1 . . . . . . . . 4246 1 51 . 1 1 7 7 LEU HB2 H 1 1.73 . . 1 . . . . . . . . 4246 1 52 . 1 1 7 7 LEU HB3 H 1 1.73 . . 1 . . . . . . . . 4246 1 53 . 1 1 7 7 LEU HG H 1 1.46 . . 1 . . . . . . . . 4246 1 54 . 1 1 7 7 LEU HD11 H 1 0.76 . . 2 . . . . . . . . 4246 1 55 . 1 1 7 7 LEU HD12 H 1 0.76 . . 2 . . . . . . . . 4246 1 56 . 1 1 7 7 LEU HD13 H 1 0.76 . . 2 . . . . . . . . 4246 1 57 . 1 1 7 7 LEU HD21 H 1 0.69 . . 2 . . . . . . . . 4246 1 58 . 1 1 7 7 LEU HD22 H 1 0.69 . . 2 . . . . . . . . 4246 1 59 . 1 1 7 7 LEU HD23 H 1 0.69 . . 2 . . . . . . . . 4246 1 60 . 1 1 8 8 LEU H H 1 8.89 . . 1 . . . . . . . . 4246 1 61 . 1 1 8 8 LEU HA H 1 4.65 . . 1 . . . . . . . . 4246 1 62 . 1 1 8 8 LEU HB2 H 1 1.62 . . 1 . . . . . . . . 4246 1 63 . 1 1 8 8 LEU HB3 H 1 1.62 . . 1 . . . . . . . . 4246 1 64 . 1 1 8 8 LEU HG H 1 1.32 . . 1 . . . . . . . . 4246 1 65 . 1 1 8 8 LEU HD11 H 1 1.02 . . 1 . . . . . . . . 4246 1 66 . 1 1 8 8 LEU HD12 H 1 1.02 . . 1 . . . . . . . . 4246 1 67 . 1 1 8 8 LEU HD13 H 1 1.02 . . 1 . . . . . . . . 4246 1 68 . 1 1 8 8 LEU HD21 H 1 1.02 . . 1 . . . . . . . . 4246 1 69 . 1 1 8 8 LEU HD22 H 1 1.02 . . 1 . . . . . . . . 4246 1 70 . 1 1 8 8 LEU HD23 H 1 1.02 . . 1 . . . . . . . . 4246 1 71 . 1 1 9 9 GLU H H 1 8.63 . . 1 . . . . . . . . 4246 1 72 . 1 1 9 9 GLU HA H 1 4.37 . . 1 . . . . . . . . 4246 1 73 . 1 1 9 9 GLU HB2 H 1 1.87 . . 1 . . . . . . . . 4246 1 74 . 1 1 9 9 GLU HB3 H 1 1.87 . . 1 . . . . . . . . 4246 1 75 . 1 1 9 9 GLU HG2 H 1 2.19 . . 2 . . . . . . . . 4246 1 76 . 1 1 9 9 GLU HG3 H 1 2.03 . . 2 . . . . . . . . 4246 1 77 . 1 1 10 10 CYS H H 1 8.13 . . 1 . . . . . . . . 4246 1 78 . 1 1 10 10 CYS HA H 1 4.88 . . 1 . . . . . . . . 4246 1 79 . 1 1 10 10 CYS HB2 H 1 3.18 . . 2 . . . . . . . . 4246 1 80 . 1 1 10 10 CYS HB3 H 1 3.03 . . 2 . . . . . . . . 4246 1 81 . 1 1 11 11 LYS H H 1 9.35 . . 1 . . . . . . . . 4246 1 82 . 1 1 11 11 LYS HA H 1 4.42 . . 1 . . . . . . . . 4246 1 83 . 1 1 11 11 LYS HB2 H 1 1.86 . . 2 . . . . . . . . 4246 1 84 . 1 1 11 11 LYS HB3 H 1 1.75 . . 2 . . . . . . . . 4246 1 85 . 1 1 11 11 LYS HG2 H 1 1.42 . . 1 . . . . . . . . 4246 1 86 . 1 1 11 11 LYS HG3 H 1 1.42 . . 1 . . . . . . . . 4246 1 87 . 1 1 11 11 LYS HD2 H 1 1.65 . . 1 . . . . . . . . 4246 1 88 . 1 1 11 11 LYS HD3 H 1 1.65 . . 1 . . . . . . . . 4246 1 89 . 1 1 11 11 LYS HE2 H 1 3.00 . . 1 . . . . . . . . 4246 1 90 . 1 1 11 11 LYS HE3 H 1 3.00 . . 1 . . . . . . . . 4246 1 91 . 1 1 12 12 LYS H H 1 8.09 . . 1 . . . . . . . . 4246 1 92 . 1 1 12 12 LYS HB2 H 1 1.98 . . 2 . . . . . . . . 4246 1 93 . 1 1 12 12 LYS HB3 H 1 1.82 . . 2 . . . . . . . . 4246 1 94 . 1 1 12 12 LYS HG2 H 1 1.39 . . 2 . . . . . . . . 4246 1 95 . 1 1 12 12 LYS HG3 H 1 1.24 . . 2 . . . . . . . . 4246 1 96 . 1 1 12 12 LYS HD2 H 1 1.64 . . 1 . . . . . . . . 4246 1 97 . 1 1 12 12 LYS HD3 H 1 1.64 . . 1 . . . . . . . . 4246 1 98 . 1 1 12 12 LYS HE2 H 1 2.99 . . 1 . . . . . . . . 4246 1 99 . 1 1 12 12 LYS HE3 H 1 2.99 . . 1 . . . . . . . . 4246 1 100 . 1 1 12 12 LYS HZ1 H 1 8.46 . . 1 . . . . . . . . 4246 1 101 . 1 1 12 12 LYS HZ2 H 1 8.46 . . 1 . . . . . . . . 4246 1 102 . 1 1 12 12 LYS HZ3 H 1 8.46 . . 1 . . . . . . . . 4246 1 103 . 1 1 13 13 ASP H H 1 9.04 . . 1 . . . . . . . . 4246 1 104 . 1 1 13 13 ASP HA H 1 4.13 . . 1 . . . . . . . . 4246 1 105 . 1 1 13 13 ASP HB2 H 1 2.72 . . 2 . . . . . . . . 4246 1 106 . 1 1 13 13 ASP HB3 H 1 2.80 . . 2 . . . . . . . . 4246 1 107 . 1 1 14 14 SER H H 1 8.09 . . 1 . . . . . . . . 4246 1 108 . 1 1 14 14 SER HA H 1 4.31 . . 1 . . . . . . . . 4246 1 109 . 1 1 14 14 SER HB2 H 1 4.14 . . 2 . . . . . . . . 4246 1 110 . 1 1 14 14 SER HB3 H 1 3.86 . . 2 . . . . . . . . 4246 1 111 . 1 1 15 15 ASP H H 1 7.76 . . 1 . . . . . . . . 4246 1 112 . 1 1 15 15 ASP HA H 1 4.60 . . 1 . . . . . . . . 4246 1 113 . 1 1 15 15 ASP HB2 H 1 3.00 . . 1 . . . . . . . . 4246 1 114 . 1 1 15 15 ASP HB3 H 1 3.00 . . 1 . . . . . . . . 4246 1 115 . 1 1 16 16 CYS H H 1 7.76 . . 1 . . . . . . . . 4246 1 116 . 1 1 16 16 CYS HA H 1 4.63 . . 1 . . . . . . . . 4246 1 117 . 1 1 16 16 CYS HB2 H 1 2.89 . . 1 . . . . . . . . 4246 1 118 . 1 1 16 16 CYS HB3 H 1 2.89 . . 1 . . . . . . . . 4246 1 119 . 1 1 17 17 LEU H H 1 7.60 . . 1 . . . . . . . . 4246 1 120 . 1 1 17 17 LEU HA H 1 4.34 . . 1 . . . . . . . . 4246 1 121 . 1 1 17 17 LEU HB2 H 1 1.65 . . 1 . . . . . . . . 4246 1 122 . 1 1 17 17 LEU HB3 H 1 1.65 . . 1 . . . . . . . . 4246 1 123 . 1 1 17 17 LEU HG H 1 1.54 . . 1 . . . . . . . . 4246 1 124 . 1 1 17 17 LEU HD11 H 1 0.89 . . 1 . . . . . . . . 4246 1 125 . 1 1 17 17 LEU HD12 H 1 0.89 . . 1 . . . . . . . . 4246 1 126 . 1 1 17 17 LEU HD13 H 1 0.89 . . 1 . . . . . . . . 4246 1 127 . 1 1 17 17 LEU HD21 H 1 0.89 . . 1 . . . . . . . . 4246 1 128 . 1 1 17 17 LEU HD22 H 1 0.89 . . 1 . . . . . . . . 4246 1 129 . 1 1 17 17 LEU HD23 H 1 0.89 . . 1 . . . . . . . . 4246 1 130 . 1 1 18 18 ALA H H 1 8.57 . . 1 . . . . . . . . 4246 1 131 . 1 1 18 18 ALA HA H 1 4.01 . . 1 . . . . . . . . 4246 1 132 . 1 1 18 18 ALA HB1 H 1 1.50 . . 1 . . . . . . . . 4246 1 133 . 1 1 18 18 ALA HB2 H 1 1.50 . . 1 . . . . . . . . 4246 1 134 . 1 1 18 18 ALA HB3 H 1 1.50 . . 1 . . . . . . . . 4246 1 135 . 1 1 19 19 GLU H H 1 8.50 . . 1 . . . . . . . . 4246 1 136 . 1 1 19 19 GLU HA H 1 4.51 . . 1 . . . . . . . . 4246 1 137 . 1 1 19 19 GLU HB2 H 1 2.18 . . 1 . . . . . . . . 4246 1 138 . 1 1 19 19 GLU HB3 H 1 2.18 . . 1 . . . . . . . . 4246 1 139 . 1 1 19 19 GLU HG2 H 1 2.32 . . 1 . . . . . . . . 4246 1 140 . 1 1 19 19 GLU HG3 H 1 2.32 . . 1 . . . . . . . . 4246 1 141 . 1 1 20 20 CYS H H 1 8.45 . . 1 . . . . . . . . 4246 1 142 . 1 1 20 20 CYS HA H 1 4.59 . . 1 . . . . . . . . 4246 1 143 . 1 1 20 20 CYS HB2 H 1 3.31 . . 1 . . . . . . . . 4246 1 144 . 1 1 20 20 CYS HB3 H 1 3.31 . . 1 . . . . . . . . 4246 1 145 . 1 1 21 21 VAL H H 1 9.36 . . 1 . . . . . . . . 4246 1 146 . 1 1 21 21 VAL HA H 1 4.41 . . 1 . . . . . . . . 4246 1 147 . 1 1 21 21 VAL HB H 1 2.20 . . 1 . . . . . . . . 4246 1 148 . 1 1 21 21 VAL HG11 H 1 0.84 . . 2 . . . . . . . . 4246 1 149 . 1 1 21 21 VAL HG12 H 1 0.84 . . 2 . . . . . . . . 4246 1 150 . 1 1 21 21 VAL HG13 H 1 0.84 . . 2 . . . . . . . . 4246 1 151 . 1 1 21 21 VAL HG21 H 1 0.75 . . 2 . . . . . . . . 4246 1 152 . 1 1 21 21 VAL HG22 H 1 0.75 . . 2 . . . . . . . . 4246 1 153 . 1 1 21 21 VAL HG23 H 1 0.75 . . 2 . . . . . . . . 4246 1 154 . 1 1 22 22 CYS H H 1 9.26 . . 1 . . . . . . . . 4246 1 155 . 1 1 22 22 CYS HA H 1 4.86 . . 1 . . . . . . . . 4246 1 156 . 1 1 22 22 CYS HB2 H 1 2.80 . . 2 . . . . . . . . 4246 1 157 . 1 1 22 22 CYS HB3 H 1 2.44 . . 2 . . . . . . . . 4246 1 158 . 1 1 23 23 LEU H H 1 8.14 . . 1 . . . . . . . . 4246 1 159 . 1 1 23 23 LEU HA H 1 4.43 . . 1 . . . . . . . . 4246 1 160 . 1 1 23 23 LEU HB2 H 1 2.01 . . 2 . . . . . . . . 4246 1 161 . 1 1 23 23 LEU HB3 H 1 1.66 . . 2 . . . . . . . . 4246 1 162 . 1 1 23 23 LEU HG H 1 1.85 . . 1 . . . . . . . . 4246 1 163 . 1 1 23 23 LEU HD11 H 1 0.98 . . 2 . . . . . . . . 4246 1 164 . 1 1 23 23 LEU HD12 H 1 0.98 . . 2 . . . . . . . . 4246 1 165 . 1 1 23 23 LEU HD13 H 1 0.98 . . 2 . . . . . . . . 4246 1 166 . 1 1 23 23 LEU HD21 H 1 0.84 . . 2 . . . . . . . . 4246 1 167 . 1 1 23 23 LEU HD22 H 1 0.84 . . 2 . . . . . . . . 4246 1 168 . 1 1 23 23 LEU HD23 H 1 0.84 . . 2 . . . . . . . . 4246 1 169 . 1 1 24 24 GLU H H 1 8.83 . . 1 . . . . . . . . 4246 1 170 . 1 1 24 24 GLU HA H 1 4.02 . . 1 . . . . . . . . 4246 1 171 . 1 1 24 24 GLU HB2 H 1 2.08 . . 1 . . . . . . . . 4246 1 172 . 1 1 24 24 GLU HB3 H 1 2.08 . . 1 . . . . . . . . 4246 1 173 . 1 1 24 24 GLU HG2 H 1 2.23 . . 1 . . . . . . . . 4246 1 174 . 1 1 24 24 GLU HG3 H 1 2.23 . . 1 . . . . . . . . 4246 1 175 . 1 1 25 25 HIS H H 1 8.01 . . 1 . . . . . . . . 4246 1 176 . 1 1 25 25 HIS HA H 1 4.78 . . 1 . . . . . . . . 4246 1 177 . 1 1 25 25 HIS HB2 H 1 3.38 . . 2 . . . . . . . . 4246 1 178 . 1 1 25 25 HIS HB3 H 1 3.26 . . 2 . . . . . . . . 4246 1 179 . 1 1 25 25 HIS HD2 H 1 7.12 . . 1 . . . . . . . . 4246 1 180 . 1 1 25 25 HIS HE1 H 1 8.02 . . 1 . . . . . . . . 4246 1 181 . 1 1 26 26 GLY H H 1 8.26 . . 1 . . . . . . . . 4246 1 182 . 1 1 26 26 GLY HA2 H 1 4.03 . . 2 . . . . . . . . 4246 1 183 . 1 1 26 26 GLY HA3 H 1 3.69 . . 2 . . . . . . . . 4246 1 184 . 1 1 27 27 TYR H H 1 6.79 . . 1 . . . . . . . . 4246 1 185 . 1 1 27 27 TYR HA H 1 5.30 . . 1 . . . . . . . . 4246 1 186 . 1 1 27 27 TYR HB2 H 1 3.05 . . 2 . . . . . . . . 4246 1 187 . 1 1 27 27 TYR HB3 H 1 2.46 . . 2 . . . . . . . . 4246 1 188 . 1 1 27 27 TYR HD1 H 1 6.77 . . 1 . . . . . . . . 4246 1 189 . 1 1 27 27 TYR HD2 H 1 6.77 . . 1 . . . . . . . . 4246 1 190 . 1 1 27 27 TYR HE1 H 1 6.77 . . 1 . . . . . . . . 4246 1 191 . 1 1 27 27 TYR HE2 H 1 6.77 . . 1 . . . . . . . . 4246 1 192 . 1 1 28 28 CYS H H 1 8.52 . . 1 . . . . . . . . 4246 1 193 . 1 1 28 28 CYS HA H 1 5.32 . . 1 . . . . . . . . 4246 1 194 . 1 1 28 28 CYS HB2 H 1 3.20 . . 2 . . . . . . . . 4246 1 195 . 1 1 28 28 CYS HB3 H 1 2.86 . . 2 . . . . . . . . 4246 1 196 . 1 1 29 29 GLY H H 1 9.75 . . 1 . . . . . . . . 4246 1 197 . 1 1 29 29 GLY HA2 H 1 4.18 . . 2 . . . . . . . . 4246 1 198 . 1 1 29 29 GLY HA3 H 1 3.87 . . 2 . . . . . . . . 4246 1 stop_ save_