data_397 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 397 _Entry.Title ; Solution structure of EETI-II, a Squash Inhibitor Knottin from Ecballium elaterium. ; _Entry.Type macromolecule _Entry.Version_type update _Entry.Submission_date 1995-07-31 _Entry.Accession_date 1996-04-13 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination BMRB _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 Annie Heitz . . . 397 2 Laurent Chiche . . . 397 3 Dung Le-Nguyen . . . 397 4 Bertrand Castro . . . 397 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 397 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 81 397 '1H chemical shifts' 174 397 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 5 . . 1995-07-31 . original BMRB 'Last release in original BMRB flat-file format' 397 4 . . 1996-03-25 . reformat BMRB 'Converted to the BMRB 1996-03-01 STAR flat-file format' 397 3 . . 1996-04-13 . revision BMRB 'Link to the Protein Data Bank added' 397 2 . . 1999-06-14 . revision BMRB 'Converted to BMRB NMR-STAR V 2.1 format' 397 1 . . 2007-01-18 . revision Authors 'Updated NMR data' 397 stop_ save_ ############### # Citations # ############### save_entry_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode entry_citation_1 _Citation.Entry_ID 397 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 2730872 _Citation.Full_citation ; Heitz, Annie, Chiche, Laurent, Le-Nguyen, Dung, Castro, Bertrand, "1H 2D NMR and Distance Geometry Study of the Folding of Ecballium elaterium Trypsin Inhibitor, a Member of the Squash Inhibitors Family," Biochemistry 28, 2392-2398 (1989). ; _Citation.Title ; 1H 2D NMR and Distance Geometry Study of the Folding of Ecballium elaterium Trypsin Inhibitor, a Member of the Squash Inhibitors Family ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Biochemistry _Citation.Journal_name_full . _Citation.Journal_volume 28 _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 2392 _Citation.Page_last 2398 _Citation.Year 1989 _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 Annie Heitz . . . 397 1 2 Laurent Chiche . . . 397 1 3 Dung Le-Nguyen . . . 397 1 4 Bertrand Castro . . . 397 1 stop_ save_ save_entry_citation_2 _Citation.Sf_category citations _Citation.Sf_framecode entry_citation_2 _Citation.Entry_ID 397 _Citation.ID 2 _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title 'Knottin cyclization: Why has Nature evolved cyclic squash inhibitors.' _Citation.Status 'in preparation' _Citation.Type journal _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 . 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 A. HEITZ . . . 397 2 2 O. AVRUTINA . . . 397 2 3 D. LE-NGUYEN . . . 397 2 4 U. DIEDERISCHEN . . . 397 2 5 JF. HERNANDEZ . . . 397 2 6 J. GRACY . . . 397 2 7 H. KOLMAR . . . 397 2 8 L. CHICHE . . . 397 2 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID '3-10 HELIX' 397 2 'LINEAR KNOTTIN' 397 2 'PLANT PROTEIN' 397 2 'TRIPLE-STRANDED ANTI-PARALLEL BETA-SHEET' 397 2 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_EETI-II _Assembly.Sf_category assembly _Assembly.Sf_framecode system_EETI-II _Assembly.Entry_ID 397 _Assembly.ID 1 _Assembly.Name EETI-II _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state 'all disulfide bound' _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Assembly_type.Type _Assembly_type.Entry_ID _Assembly_type.Assembly_ID monomer 397 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 EETI-II 1 $EETI-II . . . native . . . . . 397 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_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_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 2 2 SG . 1 . 1 CYS 19 19 SG . . . . . . . . . . 397 1 2 disulfide single . 1 . 1 CYS 9 9 SG . 1 . 1 CYS 21 21 SG . . . . . . . . . . 397 1 3 disulfide single . 1 . 1 CYS 15 15 SG . 1 . 1 CYS 27 27 SG . . . . . . . . . . 397 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 2IT7 . . . . . . 397 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID EETI-II abbreviation 397 1 EETI-II system 397 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'Trypsin inhibitor' 397 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_EETI-II _Entity.Sf_category entity _Entity.Sf_framecode EETI-II _Entity.Entry_ID 397 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name EETI-II _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 ; GCPRILMRCKQDSDCLAGCV CGPNGFCG ; _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 28 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-25 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 2ETI . "Use Of Restrained Molecular Dynamics In Water To Determine Three-Dimensional Protein Structure: Prediction Of The Three-Dimensi" . . . . . 100.00 28 100.00 100.00 6.69e-10 . . . . 397 1 2 no PDB 2IT7 . "Solution Structure Of The Squash Trypsin Inhibitor Eeti-Ii" . . . . . 100.00 28 100.00 100.00 6.69e-10 . . . . 397 1 3 no PRF 1702179A . "trypsin inhibitor" . . . . . 100.00 28 100.00 100.00 6.69e-10 . . . . 397 1 4 no SP P12071 . "RecName: Full=Trypsin inhibitor 2; AltName: Full=EETI-II; AltName: Full=Trypsin inhibitor II" . . . . . 100.00 30 100.00 100.00 6.86e-10 . . . . 397 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID EETI-II abbreviation 397 1 EETI-II common 397 1 none variant 397 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 . GLY . 397 1 2 . CYS . 397 1 3 . PRO . 397 1 4 . ARG . 397 1 5 . ILE . 397 1 6 . LEU . 397 1 7 . MET . 397 1 8 . ARG . 397 1 9 . CYS . 397 1 10 . LYS . 397 1 11 . GLN . 397 1 12 . ASP . 397 1 13 . SER . 397 1 14 . ASP . 397 1 15 . CYS . 397 1 16 . LEU . 397 1 17 . ALA . 397 1 18 . GLY . 397 1 19 . CYS . 397 1 20 . VAL . 397 1 21 . CYS . 397 1 22 . GLY . 397 1 23 . PRO . 397 1 24 . ASN . 397 1 25 . GLY . 397 1 26 . PHE . 397 1 27 . CYS . 397 1 28 . GLY . 397 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 1 397 1 . CYS 2 2 397 1 . PRO 3 3 397 1 . ARG 4 4 397 1 . ILE 5 5 397 1 . LEU 6 6 397 1 . MET 7 7 397 1 . ARG 8 8 397 1 . CYS 9 9 397 1 . LYS 10 10 397 1 . GLN 11 11 397 1 . ASP 12 12 397 1 . SER 13 13 397 1 . ASP 14 14 397 1 . CYS 15 15 397 1 . LEU 16 16 397 1 . ALA 17 17 397 1 . GLY 18 18 397 1 . CYS 19 19 397 1 . VAL 20 20 397 1 . CYS 21 21 397 1 . GLY 22 22 397 1 . PRO 23 23 397 1 . ASN 24 24 397 1 . GLY 25 25 397 1 . PHE 26 26 397 1 . CYS 27 27 397 1 . GLY 28 28 397 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 397 _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 $EETI-II . 3679 organism . 'Ecballium elaterium' 'Jumping cucumber' . . Eukaryota Virdiplanta Ecballium elaterium SEEDS . . . . . . . . . . . . . . . . . . . . 397 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 397 _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 $EETI-II . synthetic . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 397 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 397 _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 EETI-II . . . 1 $EETI-II . . 4.0 . . mM . . . . 397 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_cond_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_cond_1 _Sample_condition_list.Entry_ID 397 _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 2.7 0.2 n/a 397 1 pressure 1 . atm 397 1 temperature 290 1 K 397 1 stop_ save_ ############################ # Computer software used # ############################ save_XWINNMR _Software.Sf_category software _Software.Sf_framecode XWINNMR _Software.Entry_ID 397 _Software.ID 1 _Software.Name xwinnmr _Software.Version 3.1 _Software.Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer _NMR_spectrometer.Entry_ID 397 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 397 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 NMR_spectrometer Bruker Avance . 600 . . . 397 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 397 _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 NOESY' no . . . . . . . . . . . . isotropic . . . . . . . . . . . . . . . . . . . . . . . . . 397 1 2 COSY no . . . . . . . . . . . . isotropic . . . . . . . . . . . . . . . . . . . . . . . . . 397 1 3 TOCSY no . . . . . . . . . . . . isotropic . . . . . . . . . . . . . . . . . . . . . . . . . 397 1 4 '1H-13C HSQC' no . . . . . . . . . . . . isotropic . . . . . . . . . . . . . . . . . . . . . . . . . 397 1 5 '1H-13C HSQC-TOCSY' no . . . . . . . . . . . . isotropic . . . . . . . . . . . . . . . . . . . . . . . . . 397 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 397 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name '2D 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 . _NMR_spec_expt.NMR_spectrometer_label . _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 . _NMR_spec_expt.Software_label . _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 397 _NMR_spec_expt.ID 2 _NMR_spec_expt.Name 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 . _NMR_spec_expt.NMR_spectrometer_label . _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 . _NMR_spec_expt.Software_label . _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 397 _NMR_spec_expt.ID 3 _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 . _NMR_spec_expt.NMR_spectrometer_label . _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 . _NMR_spec_expt.Software_label . _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_4 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_4 _NMR_spec_expt.Entry_ID 397 _NMR_spec_expt.ID 4 _NMR_spec_expt.Name '1H-13C HSQC' _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 . _NMR_spec_expt.NMR_spectrometer_label . _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 . _NMR_spec_expt.Software_label . _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_5 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_5 _NMR_spec_expt.Entry_ID 397 _NMR_spec_expt.ID 5 _NMR_spec_expt.Name '1H-13C HSQC-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 . _NMR_spec_expt.NMR_spectrometer_label . _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 . _NMR_spec_expt.Software_label . _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_chem_shift_ref _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_ref _Chem_shift_reference.Entry_ID 397 _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 C 13 TSP 'methyl carbons' . . . . ppm 0.00 internal direct 1.0 . . . . . . . . . 397 1 H 1 TSP 'methyl protons' . . . . ppm 0.00 internal direct 1.0 . . . . . . . . . 397 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_chem_shift_set_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chem_shift_set_1 _Assigned_chem_shift_list.Entry_ID 397 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_cond_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_ref _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID . . 1 $sample_1 . 397 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 GLY HA2 H 1 3.93 0.02 . 2 . . . . . . . . 397 1 2 . 1 1 1 1 GLY HA3 H 1 3.83 0.02 . 2 . . . . . . . . 397 1 3 . 1 1 1 1 GLY CA C 13 43.1 0.1 . 1 . . . . . . . . 397 1 4 . 1 1 2 2 CYS H H 1 8.87 0.02 . 1 . . . . . . . . 397 1 5 . 1 1 2 2 CYS HA H 1 5.03 0.02 . 1 . . . . . . . . 397 1 6 . 1 1 2 2 CYS HB2 H 1 3.15 0.02 . 1 . . . . . . . . 397 1 7 . 1 1 2 2 CYS HB3 H 1 2.83 0.02 . 1 . . . . . . . . 397 1 8 . 1 1 2 2 CYS CA C 13 52.8 0.1 . 1 . . . . . . . . 397 1 9 . 1 1 2 2 CYS CB C 13 41.1 0.1 . 1 . . . . . . . . 397 1 10 . 1 1 3 3 PRO HA H 1 4.41 0.02 . 1 . . . . . . . . 397 1 11 . 1 1 3 3 PRO HB2 H 1 1.80 0.02 . 2 . . . . . . . . 397 1 12 . 1 1 3 3 PRO HB3 H 1 2.41 0.02 . 2 . . . . . . . . 397 1 13 . 1 1 3 3 PRO HG2 H 1 2.10 0.02 . 1 . . . . . . . . 397 1 14 . 1 1 3 3 PRO HG3 H 1 2.10 0.02 . 1 . . . . . . . . 397 1 15 . 1 1 3 3 PRO HD2 H 1 3.73 0.02 . 2 . . . . . . . . 397 1 16 . 1 1 3 3 PRO HD3 H 1 4.26 0.02 . 2 . . . . . . . . 397 1 17 . 1 1 3 3 PRO CA C 13 63.1 0.1 . 1 . . . . . . . . 397 1 18 . 1 1 3 3 PRO CB C 13 32.6 0.1 . 1 . . . . . . . . 397 1 19 . 1 1 3 3 PRO CG C 13 27.8 0.1 . 1 . . . . . . . . 397 1 20 . 1 1 3 3 PRO CD C 13 51.7 0.1 . 1 . . . . . . . . 397 1 21 . 1 1 4 4 ARG H H 1 8.74 0.02 . 1 . . . . . . . . 397 1 22 . 1 1 4 4 ARG HA H 1 4.41 0.02 . 1 . . . . . . . . 397 1 23 . 1 1 4 4 ARG HB2 H 1 1.94 0.02 . 2 . . . . . . . . 397 1 24 . 1 1 4 4 ARG HB3 H 1 1.75 0.02 . 2 . . . . . . . . 397 1 25 . 1 1 4 4 ARG HG2 H 1 1.68 0.02 . 1 . . . . . . . . 397 1 26 . 1 1 4 4 ARG HG3 H 1 1.68 0.02 . 1 . . . . . . . . 397 1 27 . 1 1 4 4 ARG HD2 H 1 3.27 0.02 . 1 . . . . . . . . 397 1 28 . 1 1 4 4 ARG HD3 H 1 3.27 0.02 . 1 . . . . . . . . 397 1 29 . 1 1 4 4 ARG HE H 1 7.25 0.02 . 1 . . . . . . . . 397 1 30 . 1 1 4 4 ARG CA C 13 55.5 0.1 . 1 . . . . . . . . 397 1 31 . 1 1 4 4 ARG CB C 13 28.0 0.1 . 1 . . . . . . . . 397 1 32 . 1 1 4 4 ARG CG C 13 26.9 0.1 . 1 . . . . . . . . 397 1 33 . 1 1 4 4 ARG CD C 13 43.2 0.1 . 1 . . . . . . . . 397 1 34 . 1 1 5 5 ILE H H 1 7.65 0.02 . 1 . . . . . . . . 397 1 35 . 1 1 5 5 ILE HA H 1 4.22 0.02 . 1 . . . . . . . . 397 1 36 . 1 1 5 5 ILE HB H 1 1.68 0.02 . 1 . . . . . . . . 397 1 37 . 1 1 5 5 ILE HG12 H 1 1.06 0.02 . 2 . . . . . . . . 397 1 38 . 1 1 5 5 ILE HG13 H 1 1.39 0.02 . 2 . . . . . . . . 397 1 39 . 1 1 5 5 ILE HG21 H 1 0.89 0.02 . 1 . . . . . . . . 397 1 40 . 1 1 5 5 ILE HG22 H 1 0.89 0.02 . 1 . . . . . . . . 397 1 41 . 1 1 5 5 ILE HG23 H 1 0.89 0.02 . 1 . . . . . . . . 397 1 42 . 1 1 5 5 ILE HD11 H 1 0.89 0.02 . 1 . . . . . . . . 397 1 43 . 1 1 5 5 ILE HD12 H 1 0.89 0.02 . 1 . . . . . . . . 397 1 44 . 1 1 5 5 ILE HD13 H 1 0.89 0.02 . 1 . . . . . . . . 397 1 45 . 1 1 5 5 ILE CA C 13 59.9 0.1 . 1 . . . . . . . . 397 1 46 . 1 1 5 5 ILE CB C 13 40.8 0.1 . 1 . . . . . . . . 397 1 47 . 1 1 5 5 ILE CG1 C 13 27.1 0.1 . 1 . . . . . . . . 397 1 48 . 1 1 5 5 ILE CG2 C 13 17.0 0.1 . 1 . . . . . . . . 397 1 49 . 1 1 5 5 ILE CD1 C 13 13.1 0.1 . 1 . . . . . . . . 397 1 50 . 1 1 6 6 LEU H H 1 8.86 0.02 . 1 . . . . . . . . 397 1 51 . 1 1 6 6 LEU HA H 1 4.47 0.02 . 1 . . . . . . . . 397 1 52 . 1 1 6 6 LEU HB2 H 1 1.61 0.02 . 2 . . . . . . . . 397 1 53 . 1 1 6 6 LEU HB3 H 1 1.76 0.02 . 2 . . . . . . . . 397 1 54 . 1 1 6 6 LEU HG H 1 1.56 0.02 . 1 . . . . . . . . 397 1 55 . 1 1 6 6 LEU HD11 H 1 0.79 0.02 . 2 . . . . . . . . 397 1 56 . 1 1 6 6 LEU HD12 H 1 0.79 0.02 . 2 . . . . . . . . 397 1 57 . 1 1 6 6 LEU HD13 H 1 0.79 0.02 . 2 . . . . . . . . 397 1 58 . 1 1 6 6 LEU HD21 H 1 0.84 0.02 . 2 . . . . . . . . 397 1 59 . 1 1 6 6 LEU HD22 H 1 0.84 0.02 . 2 . . . . . . . . 397 1 60 . 1 1 6 6 LEU HD23 H 1 0.84 0.02 . 2 . . . . . . . . 397 1 61 . 1 1 6 6 LEU CA C 13 55.6 0.1 . 1 . . . . . . . . 397 1 62 . 1 1 6 6 LEU CB C 13 41.5 0.1 . 1 . . . . . . . . 397 1 63 . 1 1 6 6 LEU CG C 13 27.0 0.1 . 1 . . . . . . . . 397 1 64 . 1 1 6 6 LEU CD1 C 13 24.5 0.1 . 2 . . . . . . . . 397 1 65 . 1 1 6 6 LEU CD2 C 13 24.5 0.1 . 2 . . . . . . . . 397 1 66 . 1 1 7 7 MET H H 1 9.30 0.02 . 1 . . . . . . . . 397 1 67 . 1 1 7 7 MET HA H 1 4.68 0.02 . 1 . . . . . . . . 397 1 68 . 1 1 7 7 MET HB2 H 1 1.89 0.02 . 2 . . . . . . . . 397 1 69 . 1 1 7 7 MET HB3 H 1 2.10 0.02 . 2 . . . . . . . . 397 1 70 . 1 1 7 7 MET HG2 H 1 2.54 0.02 . 2 . . . . . . . . 397 1 71 . 1 1 7 7 MET HG3 H 1 2.70 0.02 . 2 . . . . . . . . 397 1 72 . 1 1 7 7 MET HE1 H 1 2.23 0.02 . 1 . . . . . . . . 397 1 73 . 1 1 7 7 MET HE2 H 1 2.23 0.02 . 1 . . . . . . . . 397 1 74 . 1 1 7 7 MET HE3 H 1 2.23 0.02 . 1 . . . . . . . . 397 1 75 . 1 1 7 7 MET CA C 13 55.8 0.1 . 1 . . . . . . . . 397 1 76 . 1 1 7 7 MET CB C 13 37.0 0.1 . 1 . . . . . . . . 397 1 77 . 1 1 7 7 MET CG C 13 31.4 0.1 . 1 . . . . . . . . 397 1 78 . 1 1 7 7 MET CE C 13 32.1 0.1 . 1 . . . . . . . . 397 1 79 . 1 1 8 8 ARG H H 1 8.82 0.02 . 1 . . . . . . . . 397 1 80 . 1 1 8 8 ARG HA H 1 4.58 0.02 . 1 . . . . . . . . 397 1 81 . 1 1 8 8 ARG HB2 H 1 1.63 0.02 . 2 . . . . . . . . 397 1 82 . 1 1 8 8 ARG HB3 H 1 1.71 0.02 . 2 . . . . . . . . 397 1 83 . 1 1 8 8 ARG HG2 H 1 1.18 0.02 . 2 . . . . . . . . 397 1 84 . 1 1 8 8 ARG HG3 H 1 1.59 0.02 . 2 . . . . . . . . 397 1 85 . 1 1 8 8 ARG HD2 H 1 2.90 0.02 . 2 . . . . . . . . 397 1 86 . 1 1 8 8 ARG HD3 H 1 2.99 0.02 . 2 . . . . . . . . 397 1 87 . 1 1 8 8 ARG HE H 1 7.13 0.02 . 1 . . . . . . . . 397 1 88 . 1 1 8 8 ARG CA C 13 55.5 0.1 . 1 . . . . . . . . 397 1 89 . 1 1 8 8 ARG CB C 13 31.0 0.1 . 1 . . . . . . . . 397 1 90 . 1 1 8 8 ARG CG C 13 28.0 0.1 . 1 . . . . . . . . 397 1 91 . 1 1 8 8 ARG CD C 13 42.8 0.1 . 1 . . . . . . . . 397 1 92 . 1 1 9 9 CYS H H 1 8.28 0.02 . 1 . . . . . . . . 397 1 93 . 1 1 9 9 CYS HA H 1 4.91 0.02 . 1 . . . . . . . . 397 1 94 . 1 1 9 9 CYS HB2 H 1 3.19 0.02 . 1 . . . . . . . . 397 1 95 . 1 1 9 9 CYS HB3 H 1 3.19 0.02 . 1 . . . . . . . . 397 1 96 . 1 1 9 9 CYS CA C 13 54.1 0.1 . 1 . . . . . . . . 397 1 97 . 1 1 9 9 CYS CB C 13 48.4 0.1 . 1 . . . . . . . . 397 1 98 . 1 1 10 10 LYS H H 1 9.15 0.02 . 1 . . . . . . . . 397 1 99 . 1 1 10 10 LYS HA H 1 4.50 0.02 . 1 . . . . . . . . 397 1 100 . 1 1 10 10 LYS HB2 H 1 1.83 0.02 . 2 . . . . . . . . 397 1 101 . 1 1 10 10 LYS HB3 H 1 1.92 0.02 . 2 . . . . . . . . 397 1 102 . 1 1 10 10 LYS HG2 H 1 1.47 0.02 . 1 . . . . . . . . 397 1 103 . 1 1 10 10 LYS HG3 H 1 1.47 0.02 . 1 . . . . . . . . 397 1 104 . 1 1 10 10 LYS HD2 H 1 1.72 0.02 . 1 . . . . . . . . 397 1 105 . 1 1 10 10 LYS HD3 H 1 1.72 0.02 . 1 . . . . . . . . 397 1 106 . 1 1 10 10 LYS HE2 H 1 3.02 0.02 . 1 . . . . . . . . 397 1 107 . 1 1 10 10 LYS HE3 H 1 3.02 0.02 . 1 . . . . . . . . 397 1 108 . 1 1 10 10 LYS HZ1 H 1 7.58 0.02 . 1 . . . . . . . . 397 1 109 . 1 1 10 10 LYS HZ2 H 1 7.58 0.02 . 1 . . . . . . . . 397 1 110 . 1 1 10 10 LYS HZ3 H 1 7.58 0.02 . 1 . . . . . . . . 397 1 111 . 1 1 10 10 LYS CA C 13 56.5 0.1 . 1 . . . . . . . . 397 1 112 . 1 1 10 10 LYS CB C 13 34.4 0.1 . 1 . . . . . . . . 397 1 113 . 1 1 10 10 LYS CG C 13 24.7 0.1 . 1 . . . . . . . . 397 1 114 . 1 1 10 10 LYS CD C 13 28.8 0.1 . 1 . . . . . . . . 397 1 115 . 1 1 10 10 LYS CE C 13 42.0 0.1 . 1 . . . . . . . . 397 1 116 . 1 1 11 11 GLN H H 1 8.12 0.02 . 1 . . . . . . . . 397 1 117 . 1 1 11 11 GLN HA H 1 4.81 0.02 . 1 . . . . . . . . 397 1 118 . 1 1 11 11 GLN HB2 H 1 2.12 0.02 . 2 . . . . . . . . 397 1 119 . 1 1 11 11 GLN HB3 H 1 2.33 0.02 . 2 . . . . . . . . 397 1 120 . 1 1 11 11 GLN HG2 H 1 2.27 0.02 . 1 . . . . . . . . 397 1 121 . 1 1 11 11 GLN HG3 H 1 2.27 0.02 . 1 . . . . . . . . 397 1 122 . 1 1 11 11 GLN HE21 H 1 6.10 0.02 . 2 . . . . . . . . 397 1 123 . 1 1 11 11 GLN HE22 H 1 7.72 0.02 . 2 . . . . . . . . 397 1 124 . 1 1 11 11 GLN CA C 13 53.6 0.1 . 1 . . . . . . . . 397 1 125 . 1 1 11 11 GLN CB C 13 31.4 0.1 . 1 . . . . . . . . 397 1 126 . 1 1 11 11 GLN CG C 13 32.0 0.1 . 1 . . . . . . . . 397 1 127 . 1 1 12 12 ASP H H 1 9.59 0.02 . 1 . . . . . . . . 397 1 128 . 1 1 12 12 ASP HA H 1 4.17 0.02 . 1 . . . . . . . . 397 1 129 . 1 1 12 12 ASP HB2 H 1 3.00 0.02 . 1 . . . . . . . . 397 1 130 . 1 1 12 12 ASP HB3 H 1 3.13 0.02 . 1 . . . . . . . . 397 1 131 . 1 1 12 12 ASP CA C 13 57.8 0.1 . 1 . . . . . . . . 397 1 132 . 1 1 12 12 ASP CB C 13 37.6 0.1 . 1 . . . . . . . . 397 1 133 . 1 1 13 13 SER H H 1 8.60 0.02 . 1 . . . . . . . . 397 1 134 . 1 1 13 13 SER HA H 1 4.33 0.02 . 1 . . . . . . . . 397 1 135 . 1 1 13 13 SER HB2 H 1 3.89 0.02 . 2 . . . . . . . . 397 1 136 . 1 1 13 13 SER HB3 H 1 4.17 0.02 . 2 . . . . . . . . 397 1 137 . 1 1 13 13 SER CA C 13 60.1 0.1 . 1 . . . . . . . . 397 1 138 . 1 1 13 13 SER CB C 13 62.2 0.1 . 1 . . . . . . . . 397 1 139 . 1 1 14 14 ASP H H 1 7.78 0.02 . 1 . . . . . . . . 397 1 140 . 1 1 14 14 ASP HA H 1 4.71 0.02 . 1 . . . . . . . . 397 1 141 . 1 1 14 14 ASP HB2 H 1 3.01 0.02 . 1 . . . . . . . . 397 1 142 . 1 1 14 14 ASP HB3 H 1 3.16 0.02 . 1 . . . . . . . . 397 1 143 . 1 1 14 14 ASP CA C 13 55.5 0.1 . 1 . . . . . . . . 397 1 144 . 1 1 14 14 ASP CB C 13 41.6 0.1 . 1 . . . . . . . . 397 1 145 . 1 1 15 15 CYS H H 1 7.87 0.02 . 1 . . . . . . . . 397 1 146 . 1 1 15 15 CYS HA H 1 5.03 0.02 . 1 . . . . . . . . 397 1 147 . 1 1 15 15 CYS HB2 H 1 2.79 0.02 . 1 . . . . . . . . 397 1 148 . 1 1 15 15 CYS HB3 H 1 3.32 0.02 . 1 . . . . . . . . 397 1 149 . 1 1 15 15 CYS CA C 13 52.5 0.1 . 1 . . . . . . . . 397 1 150 . 1 1 15 15 CYS CB C 13 40.6 0.1 . 1 . . . . . . . . 397 1 151 . 1 1 16 16 LEU H H 1 8.89 0.02 . 1 . . . . . . . . 397 1 152 . 1 1 16 16 LEU HA H 1 4.28 0.02 . 1 . . . . . . . . 397 1 153 . 1 1 16 16 LEU HB2 H 1 1.60 0.02 . 2 . . . . . . . . 397 1 154 . 1 1 16 16 LEU HB3 H 1 1.76 0.02 . 2 . . . . . . . . 397 1 155 . 1 1 16 16 LEU HG H 1 1.76 0.02 . 1 . . . . . . . . 397 1 156 . 1 1 16 16 LEU HD11 H 1 0.98 0.02 . 2 . . . . . . . . 397 1 157 . 1 1 16 16 LEU HD12 H 1 0.98 0.02 . 2 . . . . . . . . 397 1 158 . 1 1 16 16 LEU HD13 H 1 0.98 0.02 . 2 . . . . . . . . 397 1 159 . 1 1 16 16 LEU HD21 H 1 1.01 0.02 . 2 . . . . . . . . 397 1 160 . 1 1 16 16 LEU HD22 H 1 1.01 0.02 . 2 . . . . . . . . 397 1 161 . 1 1 16 16 LEU HD23 H 1 1.01 0.02 . 2 . . . . . . . . 397 1 162 . 1 1 16 16 LEU CA C 13 54.7 0.1 . 1 . . . . . . . . 397 1 163 . 1 1 16 16 LEU CB C 13 42.3 0.1 . 1 . . . . . . . . 397 1 164 . 1 1 16 16 LEU CG C 13 27.0 0.1 . 1 . . . . . . . . 397 1 165 . 1 1 16 16 LEU CD1 C 13 25.7 0.1 . 2 . . . . . . . . 397 1 166 . 1 1 16 16 LEU CD2 C 13 22.1 0.1 . 2 . . . . . . . . 397 1 167 . 1 1 17 17 ALA H H 1 8.19 0.02 . 1 . . . . . . . . 397 1 168 . 1 1 17 17 ALA HA H 1 4.17 0.02 . 1 . . . . . . . . 397 1 169 . 1 1 17 17 ALA HB1 H 1 1.42 0.02 . 1 . . . . . . . . 397 1 170 . 1 1 17 17 ALA HB2 H 1 1.42 0.02 . 1 . . . . . . . . 397 1 171 . 1 1 17 17 ALA HB3 H 1 1.42 0.02 . 1 . . . . . . . . 397 1 172 . 1 1 17 17 ALA CA C 13 53.8 0.1 . 1 . . . . . . . . 397 1 173 . 1 1 17 17 ALA CB C 13 18.0 0.1 . 1 . . . . . . . . 397 1 174 . 1 1 18 18 GLY H H 1 8.77 0.02 . 1 . . . . . . . . 397 1 175 . 1 1 18 18 GLY HA2 H 1 3.64 0.02 . 2 . . . . . . . . 397 1 176 . 1 1 18 18 GLY HA3 H 1 4.51 0.02 . 2 . . . . . . . . 397 1 177 . 1 1 18 18 GLY CA C 13 44.4 0.1 . 1 . . . . . . . . 397 1 178 . 1 1 19 19 CYS H H 1 8.29 0.02 . 1 . . . . . . . . 397 1 179 . 1 1 19 19 CYS HA H 1 5.03 0.02 . 1 . . . . . . . . 397 1 180 . 1 1 19 19 CYS HB2 H 1 3.62 0.02 . 1 . . . . . . . . 397 1 181 . 1 1 19 19 CYS HB3 H 1 3.13 0.02 . 1 . . . . . . . . 397 1 182 . 1 1 19 19 CYS CA C 13 54.5 0.1 . 1 . . . . . . . . 397 1 183 . 1 1 19 19 CYS CB C 13 46.3 0.1 . 1 . . . . . . . . 397 1 184 . 1 1 20 20 VAL H H 1 9.26 0.02 . 1 . . . . . . . . 397 1 185 . 1 1 20 20 VAL HA H 1 4.38 0.02 . 1 . . . . . . . . 397 1 186 . 1 1 20 20 VAL HB H 1 2.17 0.02 . 1 . . . . . . . . 397 1 187 . 1 1 20 20 VAL HG11 H 1 0.84 0.02 . 2 . . . . . . . . 397 1 188 . 1 1 20 20 VAL HG12 H 1 0.84 0.02 . 2 . . . . . . . . 397 1 189 . 1 1 20 20 VAL HG13 H 1 0.84 0.02 . 2 . . . . . . . . 397 1 190 . 1 1 20 20 VAL HG21 H 1 0.93 0.02 . 2 . . . . . . . . 397 1 191 . 1 1 20 20 VAL HG22 H 1 0.93 0.02 . 2 . . . . . . . . 397 1 192 . 1 1 20 20 VAL HG23 H 1 0.93 0.02 . 2 . . . . . . . . 397 1 193 . 1 1 20 20 VAL CA C 13 59.6 0.1 . 1 . . . . . . . . 397 1 194 . 1 1 20 20 VAL CB C 13 34.8 0.1 . 1 . . . . . . . . 397 1 195 . 1 1 20 20 VAL CG1 C 13 18.5 0.1 . 2 . . . . . . . . 397 1 196 . 1 1 20 20 VAL CG2 C 13 21.4 0.1 . 2 . . . . . . . . 397 1 197 . 1 1 21 21 CYS H H 1 8.84 0.02 . 1 . . . . . . . . 397 1 198 . 1 1 21 21 CYS HA H 1 4.98 0.02 . 1 . . . . . . . . 397 1 199 . 1 1 21 21 CYS HB2 H 1 2.53 0.02 . 1 . . . . . . . . 397 1 200 . 1 1 21 21 CYS HB3 H 1 2.93 0.02 . 1 . . . . . . . . 397 1 201 . 1 1 21 21 CYS CA C 13 55.5 0.1 . 1 . . . . . . . . 397 1 202 . 1 1 21 21 CYS CB C 13 38.7 0.1 . 1 . . . . . . . . 397 1 203 . 1 1 22 22 GLY H H 1 8.43 0.02 . 1 . . . . . . . . 397 1 204 . 1 1 22 22 GLY HA2 H 1 4.53 0.02 . 1 . . . . . . . . 397 1 205 . 1 1 22 22 GLY HA3 H 1 4.22 0.02 . 1 . . . . . . . . 397 1 206 . 1 1 22 22 GLY CA C 13 45.2 0.1 . 1 . . . . . . . . 397 1 207 . 1 1 23 23 PRO HA H 1 4.48 0.02 . 1 . . . . . . . . 397 1 208 . 1 1 23 23 PRO HB2 H 1 2.10 0.02 . 2 . . . . . . . . 397 1 209 . 1 1 23 23 PRO HB3 H 1 2.43 0.02 . 2 . . . . . . . . 397 1 210 . 1 1 23 23 PRO HG2 H 1 2.15 0.02 . 1 . . . . . . . . 397 1 211 . 1 1 23 23 PRO HG3 H 1 2.15 0.02 . 1 . . . . . . . . 397 1 212 . 1 1 23 23 PRO HD2 H 1 3.77 0.02 . 2 . . . . . . . . 397 1 213 . 1 1 23 23 PRO HD3 H 1 3.86 0.02 . 2 . . . . . . . . 397 1 214 . 1 1 23 23 PRO CA C 13 64.5 0.1 . 1 . . . . . . . . 397 1 215 . 1 1 23 23 PRO CB C 13 31.5 0.1 . 1 . . . . . . . . 397 1 216 . 1 1 23 23 PRO CG C 13 27.1 0.1 . 1 . . . . . . . . 397 1 217 . 1 1 23 23 PRO CD C 13 49.9 0.1 . 1 . . . . . . . . 397 1 218 . 1 1 24 24 ASN H H 1 8.19 0.02 . 1 . . . . . . . . 397 1 219 . 1 1 24 24 ASN HA H 1 4.78 0.02 . 1 . . . . . . . . 397 1 220 . 1 1 24 24 ASN HB2 H 1 3.29 0.02 . 1 . . . . . . . . 397 1 221 . 1 1 24 24 ASN HB3 H 1 3.07 0.02 . 1 . . . . . . . . 397 1 222 . 1 1 24 24 ASN HD21 H 1 7.11 0.02 . 2 . . . . . . . . 397 1 223 . 1 1 24 24 ASN HD22 H 1 7.81 0.02 . 2 . . . . . . . . 397 1 224 . 1 1 24 24 ASN CA C 13 52.4 0.1 . 1 . . . . . . . . 397 1 225 . 1 1 24 24 ASN CB C 13 37.5 0.1 . 1 . . . . . . . . 397 1 226 . 1 1 25 25 GLY H H 1 8.41 0.02 . 1 . . . . . . . . 397 1 227 . 1 1 25 25 GLY HA2 H 1 3.77 0.02 . 2 . . . . . . . . 397 1 228 . 1 1 25 25 GLY HA3 H 1 4.01 0.02 . 2 . . . . . . . . 397 1 229 . 1 1 25 25 GLY CA C 13 46.6 0.1 . 1 . . . . . . . . 397 1 230 . 1 1 26 26 PHE H H 1 7.43 0.02 . 1 . . . . . . . . 397 1 231 . 1 1 26 26 PHE HA H 1 5.40 0.02 . 1 . . . . . . . . 397 1 232 . 1 1 26 26 PHE HB2 H 1 2.80 0.02 . 1 . . . . . . . . 397 1 233 . 1 1 26 26 PHE HB3 H 1 3.15 0.02 . 1 . . . . . . . . 397 1 234 . 1 1 26 26 PHE HD1 H 1 7.07 0.02 . 1 . . . . . . . . 397 1 235 . 1 1 26 26 PHE HD2 H 1 7.07 0.02 . 1 . . . . . . . . 397 1 236 . 1 1 26 26 PHE HE1 H 1 7.31 0.02 . 1 . . . . . . . . 397 1 237 . 1 1 26 26 PHE HE2 H 1 7.31 0.02 . 1 . . . . . . . . 397 1 238 . 1 1 26 26 PHE HZ H 1 7.31 0.02 . 1 . . . . . . . . 397 1 239 . 1 1 26 26 PHE CA C 13 56.6 0.1 . 1 . . . . . . . . 397 1 240 . 1 1 26 26 PHE CB C 13 42.2 0.1 . 1 . . . . . . . . 397 1 241 . 1 1 26 26 PHE CD1 C 13 132.0 0.1 . 1 . . . . . . . . 397 1 242 . 1 1 26 26 PHE CD2 C 13 132.0 0.1 . 1 . . . . . . . . 397 1 243 . 1 1 26 26 PHE CE1 C 13 131.0 0.1 . 1 . . . . . . . . 397 1 244 . 1 1 26 26 PHE CE2 C 13 131.0 0.1 . 1 . . . . . . . . 397 1 245 . 1 1 26 26 PHE CZ C 13 129.4 0.1 . 1 . . . . . . . . 397 1 246 . 1 1 27 27 CYS H H 1 8.90 0.02 . 1 . . . . . . . . 397 1 247 . 1 1 27 27 CYS HA H 1 5.24 0.02 . 1 . . . . . . . . 397 1 248 . 1 1 27 27 CYS HB2 H 1 3.18 0.02 . 1 . . . . . . . . 397 1 249 . 1 1 27 27 CYS HB3 H 1 3.04 0.02 . 1 . . . . . . . . 397 1 250 . 1 1 27 27 CYS CA C 13 55.2 0.1 . 1 . . . . . . . . 397 1 251 . 1 1 27 27 CYS CB C 13 43.2 0.1 . 1 . . . . . . . . 397 1 252 . 1 1 28 28 GLY H H 1 9.45 0.02 . 1 . . . . . . . . 397 1 253 . 1 1 28 28 GLY HA2 H 1 4.04 0.02 . 2 . . . . . . . . 397 1 254 . 1 1 28 28 GLY HA3 H 1 4.43 0.02 . 2 . . . . . . . . 397 1 255 . 1 1 28 28 GLY CA C 13 46.8 0.1 . 1 . . . . . . . . 397 1 stop_ save_