data_18926 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 18926 _Entry.Title ; Solution structure of MCh-1: A novel inhibitor cystine knot peptide from Momordica charantia ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2013-01-01 _Entry.Accession_date 2013-01-01 _Entry.Last_release_date 2013-10-14 _Entry.Original_release_date 2013-10-14 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _Entry.Details 'Solution structure of MCh-1 using NMR' _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 WEN-JUN HE . . . 18926 2 'LAI YUE' CHAN . . . 18926 3 RICHARD CLARK . J. . 18926 4 JUN TANG . . . 18926 5 GUANG-ZHI ZENG . . . 18926 6 OCTAVIO FRANCO . L. . 18926 7 CINZIA CANTACESSI . . . 18926 8 DAVID CRAIK . J. . 18926 9 NORELLE DALY . L. . 18926 10 NING-HUA TAN . . . 18926 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID 1 'not applicable' 'not applicable' . 18926 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'cystine knot' . 18926 'disulfide-rich peptides' . 18926 MCh-1 . 18926 MCh-2 . 18926 'Momordica charantia' . 18926 'oxidative refolding' . 18926 'selective reduction' . 18926 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 18926 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 178 18926 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 . . 2013-10-14 2013-01-01 original author . 18926 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 18926 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 24116036 _Citation.Full_citation . _Citation.Title 'Novel Inhibitor Cystine Knot Peptides from Momordica charantia' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'PLoS One' _Citation.Journal_name_full . _Citation.Journal_volume 8 _Citation.Journal_issue 10 _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 e75334 _Citation.Page_last e75334 _Citation.Year 2013 _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 WEN-JUN HE . . . 18926 1 2 'LAI YUE' CHAN . . . 18926 1 3 RICHARD CLARK . J. . 18926 1 4 JUN TANG . . . 18926 1 5 GUANG-ZHI ZENG . . . 18926 1 6 OCTAVIO FRANCO . L. . 18926 1 7 CINZIA CANTACESSI . . . 18926 1 8 DAVID CRAIK . J. . 18926 1 9 NORELLE DALY . L. . 18926 1 10 NING-HUA TAN . . . 18926 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 18926 _Assembly.ID 1 _Assembly.Name MCh-1 _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 . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 MCh-1 1 $MCh-1 A . yes native no no . . . 18926 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 MCh-1 1 CYS 2 2 SG . 1 MCh-1 1 CYS 19 19 SG . MCh-1 2 CYS SG . MCh-1 19 CYS SG 18926 1 2 disulfide single . 1 MCh-1 1 CYS 7 7 SG . 1 MCh-1 1 CYS 21 21 SG . MCh-1 7 CYS SG . MCh-1 21 CYS SG 18926 1 3 disulfide single . 1 MCh-1 1 CYS 15 15 SG . 1 MCh-1 1 CYS 31 31 SG . MCh-1 15 CYS SG . MCh-1 31 CYS SG 18926 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_MCh-1 _Entity.Sf_category entity _Entity.Sf_framecode MCh-1 _Entity.Entry_ID 18926 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name MCh-1 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; GCAGKSCNILGSDPCDAGCF CLPVGIVAGVCV ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _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 32 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 3030.585 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2014-05-12 loop_ _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 no PDB 2M2Q . "Solution Structure Of Mch-1: A Novel Inhibitor Cystine Knot Peptide From Momordica Charantia" . . . . . 100.00 32 100.00 100.00 1.21e-11 . . . . 18926 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 1 GLY . 18926 1 2 2 CYS . 18926 1 3 3 ALA . 18926 1 4 4 GLY . 18926 1 5 5 LYS . 18926 1 6 6 SER . 18926 1 7 7 CYS . 18926 1 8 8 ASN . 18926 1 9 9 ILE . 18926 1 10 10 LEU . 18926 1 11 11 GLY . 18926 1 12 12 SER . 18926 1 13 13 ASP . 18926 1 14 14 PRO . 18926 1 15 15 CYS . 18926 1 16 16 ASP . 18926 1 17 17 ALA . 18926 1 18 18 GLY . 18926 1 19 19 CYS . 18926 1 20 20 PHE . 18926 1 21 21 CYS . 18926 1 22 22 LEU . 18926 1 23 23 PRO . 18926 1 24 24 VAL . 18926 1 25 25 GLY . 18926 1 26 26 ILE . 18926 1 27 27 VAL . 18926 1 28 28 ALA . 18926 1 29 29 GLY . 18926 1 30 30 VAL . 18926 1 31 31 CYS . 18926 1 32 32 VAL . 18926 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 18926 1 . CYS 2 2 18926 1 . ALA 3 3 18926 1 . GLY 4 4 18926 1 . LYS 5 5 18926 1 . SER 6 6 18926 1 . CYS 7 7 18926 1 . ASN 8 8 18926 1 . ILE 9 9 18926 1 . LEU 10 10 18926 1 . GLY 11 11 18926 1 . SER 12 12 18926 1 . ASP 13 13 18926 1 . PRO 14 14 18926 1 . CYS 15 15 18926 1 . ASP 16 16 18926 1 . ALA 17 17 18926 1 . GLY 18 18 18926 1 . CYS 19 19 18926 1 . PHE 20 20 18926 1 . CYS 21 21 18926 1 . LEU 22 22 18926 1 . PRO 23 23 18926 1 . VAL 24 24 18926 1 . GLY 25 25 18926 1 . ILE 26 26 18926 1 . VAL 27 27 18926 1 . ALA 28 28 18926 1 . GLY 29 29 18926 1 . VAL 30 30 18926 1 . CYS 31 31 18926 1 . VAL 32 32 18926 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 18926 _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 $MCh-1 . 3673 plant . 'Momordica charantia' Eudicots . . Eukaryota Viridiplantae Momordica charantia . . . . . . . . . . . . . . . . . . . . . 18926 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 18926 _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 $MCh-1 . 'purified from the natural source' 'Momordica charantia' . . . Momordica charantia . . . . . . . . . . . . . . . . . . . . 'MCh-1 was isolated from the Momordica charantia seeds extract' . . 18926 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 18926 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details 'Lyophilized samples was dissolved in 90%H2O/10% D2O with an additional of approximately 27% acetonitrile' _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 MCh-1 'natural abundance' . . 1 $MCh-1 . . 3 . . mM 0.2 . . . 18926 1 2 H2O 'natural abundance' . . . . . . 90 . . % . . . . 18926 1 3 D2O 'natural abundance' . . . . . . 10 . . % . . . . 18926 1 4 acetonitrile 'natural abundance' . . . . . . 27 . . % . . . . 18926 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 18926 _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 0.2 pH 18926 1 temperature 298 0.2 K 18926 1 stop_ save_ ############################ # Computer software used # ############################ save_CNS _Software.Sf_category software _Software.Sf_framecode CNS _Software.Entry_ID 18926 _Software.ID 1 _Software.Name CNS _Software.Version 1.2 _Software.Details 'for structure refinement' loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Brunger, Adams, Clore, Gros, Nilges and Read' . . 18926 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 18926 1 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 18926 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model ARX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 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 18926 _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 ARX . 600 . . . 18926 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 18926 _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 . . . . . . . . . . . . . . . . 18926 1 2 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18926 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 18926 _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 water protons . . . . ppm 4.7 internal direct 1.0 . . . . . . . . . 18926 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 18926 _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 0.01 _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' . . . 18926 1 2 '2D 1H-1H NOESY' . . . 18926 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 3.977 0.010 . 1 . . . A 1 GLY HA2 . 18926 1 2 . 1 1 1 1 GLY HA3 H 1 3.977 0.010 . 1 . . . A 1 GLY HA3 . 18926 1 3 . 1 1 2 2 CYS H H 1 8.622 0.010 . 1 . . . A 2 CYS H . 18926 1 4 . 1 1 2 2 CYS HA H 1 4.725 0.010 . 1 . . . A 2 CYS HA . 18926 1 5 . 1 1 2 2 CYS HB2 H 1 2.888 0.010 . 1 . . . A 2 CYS HB2 . 18926 1 6 . 1 1 2 2 CYS HB3 H 1 3.328 0.010 . 1 . . . A 2 CYS HB3 . 18926 1 7 . 1 1 3 3 ALA H H 1 8.124 0.010 . 1 . . . A 3 ALA H . 18926 1 8 . 1 1 3 3 ALA HA H 1 3.964 0.010 . 1 . . . A 3 ALA HA . 18926 1 9 . 1 1 3 3 ALA HB1 H 1 1.460 0.010 . 1 . . . A 3 ALA HB1 . 18926 1 10 . 1 1 3 3 ALA HB2 H 1 1.460 0.010 . 1 . . . A 3 ALA HB2 . 18926 1 11 . 1 1 3 3 ALA HB3 H 1 1.460 0.010 . 1 . . . A 3 ALA HB3 . 18926 1 12 . 1 1 4 4 GLY H H 1 9.234 0.010 . 1 . . . A 4 GLY H . 18926 1 13 . 1 1 4 4 GLY HA2 H 1 3.501 0.010 . 1 . . . A 4 GLY HA2 . 18926 1 14 . 1 1 4 4 GLY HA3 H 1 4.412 0.010 . 1 . . . A 4 GLY HA3 . 18926 1 15 . 1 1 5 5 LYS H H 1 6.842 0.010 . 1 . . . A 5 LYS H . 18926 1 16 . 1 1 5 5 LYS HA H 1 4.408 0.010 . 1 . . . A 5 LYS HA . 18926 1 17 . 1 1 5 5 LYS HB2 H 1 1.767 0.010 . 1 . . . A 5 LYS HB2 . 18926 1 18 . 1 1 5 5 LYS HB3 H 1 1.755 0.010 . 1 . . . A 5 LYS HB3 . 18926 1 19 . 1 1 5 5 LYS HG2 H 1 1.644 0.010 . 1 . . . A 5 LYS HG2 . 18926 1 20 . 1 1 5 5 LYS HG3 H 1 1.944 0.010 . 1 . . . A 5 LYS HG3 . 18926 1 21 . 1 1 5 5 LYS HE2 H 1 3.168 0.010 . 1 . . . A 5 LYS HE2 . 18926 1 22 . 1 1 5 5 LYS HE3 H 1 3.168 0.010 . 1 . . . A 5 LYS HE3 . 18926 1 23 . 1 1 6 6 SER H H 1 8.575 0.010 . 1 . . . A 6 SER H . 18926 1 24 . 1 1 6 6 SER HA H 1 4.785 0.010 . 1 . . . A 6 SER HA . 18926 1 25 . 1 1 6 6 SER HB2 H 1 4.084 0.010 . 1 . . . A 6 SER HB2 . 18926 1 26 . 1 1 6 6 SER HB3 H 1 4.084 0.010 . 1 . . . A 6 SER HB3 . 18926 1 27 . 1 1 7 7 CYS H H 1 8.023 0.010 . 1 . . . A 7 CYS H . 18926 1 28 . 1 1 7 7 CYS HA H 1 5.094 0.010 . 1 . . . A 7 CYS HA . 18926 1 29 . 1 1 7 7 CYS HB2 H 1 3.168 0.010 . 1 . . . A 7 CYS HB2 . 18926 1 30 . 1 1 7 7 CYS HB3 H 1 3.312 0.010 . 1 . . . A 7 CYS HB3 . 18926 1 31 . 1 1 8 8 ASN H H 1 8.496 0.010 . 1 . . . A 8 ASN H . 18926 1 32 . 1 1 8 8 ASN HA H 1 5.068 0.010 . 1 . . . A 8 ASN HA . 18926 1 33 . 1 1 8 8 ASN HB2 H 1 3.020 0.010 . 1 . . . A 8 ASN HB2 . 18926 1 34 . 1 1 8 8 ASN HB3 H 1 3.080 0.010 . 1 . . . A 8 ASN HB3 . 18926 1 35 . 1 1 8 8 ASN HD21 H 1 7.665 0.010 . 1 . . . A 8 ASN HD21 . 18926 1 36 . 1 1 8 8 ASN HD22 H 1 7.109 0.010 . 1 . . . A 8 ASN HD22 . 18926 1 37 . 1 1 9 9 ILE H H 1 8.298 0.010 . 1 . . . A 9 ILE H . 18926 1 38 . 1 1 9 9 ILE HA H 1 4.485 0.010 . 1 . . . A 9 ILE HA . 18926 1 39 . 1 1 9 9 ILE HB H 1 2.322 0.010 . 1 . . . A 9 ILE HB . 18926 1 40 . 1 1 10 10 LEU H H 1 8.291 0.010 . 1 . . . A 10 LEU H . 18926 1 41 . 1 1 10 10 LEU HA H 1 4.461 0.010 . 1 . . . A 10 LEU HA . 18926 1 42 . 1 1 10 10 LEU HB2 H 1 1.771 0.010 . 1 . . . A 10 LEU HB2 . 18926 1 43 . 1 1 10 10 LEU HB3 H 1 1.771 0.010 . 1 . . . A 10 LEU HB3 . 18926 1 44 . 1 1 10 10 LEU HG H 1 1.688 0.010 . 1 . . . A 10 LEU HG . 18926 1 45 . 1 1 10 10 LEU HD11 H 1 1.040 0.010 . 1 . . . A 10 LEU HD11 . 18926 1 46 . 1 1 10 10 LEU HD12 H 1 1.040 0.010 . 1 . . . A 10 LEU HD12 . 18926 1 47 . 1 1 10 10 LEU HD13 H 1 1.040 0.010 . 1 . . . A 10 LEU HD13 . 18926 1 48 . 1 1 10 10 LEU HD21 H 1 0.947 0.010 . 1 . . . A 10 LEU HD21 . 18926 1 49 . 1 1 10 10 LEU HD22 H 1 0.947 0.010 . 1 . . . A 10 LEU HD22 . 18926 1 50 . 1 1 10 10 LEU HD23 H 1 0.947 0.010 . 1 . . . A 10 LEU HD23 . 18926 1 51 . 1 1 11 11 GLY H H 1 7.943 0.010 . 1 . . . A 11 GLY H . 18926 1 52 . 1 1 11 11 GLY HA2 H 1 3.852 0.010 . 1 . . . A 11 GLY HA2 . 18926 1 53 . 1 1 11 11 GLY HA3 H 1 4.414 0.010 . 1 . . . A 11 GLY HA3 . 18926 1 54 . 1 1 12 12 SER H H 1 7.679 0.010 . 1 . . . A 12 SER H . 18926 1 55 . 1 1 12 12 SER HA H 1 4.602 0.010 . 1 . . . A 12 SER HA . 18926 1 56 . 1 1 12 12 SER HB2 H 1 3.878 0.010 . 1 . . . A 12 SER HB2 . 18926 1 57 . 1 1 12 12 SER HB3 H 1 4.170 0.010 . 1 . . . A 12 SER HB3 . 18926 1 58 . 1 1 13 13 ASP H H 1 8.288 0.010 . 1 . . . A 13 ASP H . 18926 1 59 . 1 1 13 13 ASP HA H 1 5.099 0.010 . 1 . . . A 13 ASP HA . 18926 1 60 . 1 1 13 13 ASP HB2 H 1 2.700 0.010 . 2 . . . A 13 ASP HB2 . 18926 1 61 . 1 1 13 13 ASP HB3 H 1 2.882 0.010 . 2 . . . A 13 ASP HB3 . 18926 1 62 . 1 1 14 14 PRO HA H 1 4.748 0.010 . 1 . . . A 14 PRO HA . 18926 1 63 . 1 1 14 14 PRO HB2 H 1 2.418 0.010 . 1 . . . A 14 PRO HB2 . 18926 1 64 . 1 1 14 14 PRO HB3 H 1 2.179 0.010 . 1 . . . A 14 PRO HB3 . 18926 1 65 . 1 1 14 14 PRO HG2 H 1 1.989 0.010 . 1 . . . A 14 PRO HG2 . 18926 1 66 . 1 1 14 14 PRO HG3 H 1 2.088 0.010 . 1 . . . A 14 PRO HG3 . 18926 1 67 . 1 1 14 14 PRO HD2 H 1 3.517 0.010 . 1 . . . A 14 PRO HD2 . 18926 1 68 . 1 1 14 14 PRO HD3 H 1 3.748 0.010 . 1 . . . A 14 PRO HD3 . 18926 1 69 . 1 1 15 15 CYS H H 1 8.626 0.010 . 1 . . . A 15 CYS H . 18926 1 70 . 1 1 15 15 CYS HA H 1 4.727 0.010 . 1 . . . A 15 CYS HA . 18926 1 71 . 1 1 15 15 CYS HB2 H 1 2.608 0.010 . 1 . . . A 15 CYS HB2 . 18926 1 72 . 1 1 15 15 CYS HB3 H 1 2.980 0.010 . 1 . . . A 15 CYS HB3 . 18926 1 73 . 1 1 16 16 ASP H H 1 8.782 0.010 . 1 . . . A 16 ASP H . 18926 1 74 . 1 1 16 16 ASP HA H 1 4.725 0.010 . 1 . . . A 16 ASP HA . 18926 1 75 . 1 1 16 16 ASP HB2 H 1 2.721 0.010 . 2 . . . A 16 ASP HB2 . 18926 1 76 . 1 1 16 16 ASP HB3 H 1 3.113 0.010 . 2 . . . A 16 ASP HB3 . 18926 1 77 . 1 1 17 17 ALA H H 1 8.142 0.010 . 1 . . . A 17 ALA H . 18926 1 78 . 1 1 17 17 ALA HA H 1 4.209 0.010 . 1 . . . A 17 ALA HA . 18926 1 79 . 1 1 17 17 ALA HB1 H 1 1.463 0.010 . 1 . . . A 17 ALA HB1 . 18926 1 80 . 1 1 17 17 ALA HB2 H 1 1.463 0.010 . 1 . . . A 17 ALA HB2 . 18926 1 81 . 1 1 17 17 ALA HB3 H 1 1.463 0.010 . 1 . . . A 17 ALA HB3 . 18926 1 82 . 1 1 18 18 GLY H H 1 8.691 0.010 . 1 . . . A 18 GLY H . 18926 1 83 . 1 1 18 18 GLY HA2 H 1 3.715 0.010 . 1 . . . A 18 GLY HA2 . 18926 1 84 . 1 1 18 18 GLY HA3 H 1 4.486 0.010 . 1 . . . A 18 GLY HA3 . 18926 1 85 . 1 1 19 19 CYS H H 1 8.027 0.010 . 1 . . . A 19 CYS H . 18926 1 86 . 1 1 19 19 CYS HA H 1 5.527 0.010 . 1 . . . A 19 CYS HA . 18926 1 87 . 1 1 19 19 CYS HB2 H 1 2.772 0.010 . 1 . . . A 19 CYS HB2 . 18926 1 88 . 1 1 19 19 CYS HB3 H 1 3.133 0.010 . 1 . . . A 19 CYS HB3 . 18926 1 89 . 1 1 20 20 PHE H H 1 8.387 0.010 . 1 . . . A 20 PHE H . 18926 1 90 . 1 1 20 20 PHE HA H 1 4.987 0.010 . 1 . . . A 20 PHE HA . 18926 1 91 . 1 1 20 20 PHE HB2 H 1 3.052 0.010 . 1 . . . A 20 PHE HB2 . 18926 1 92 . 1 1 20 20 PHE HB3 H 1 3.160 0.010 . 1 . . . A 20 PHE HB3 . 18926 1 93 . 1 1 20 20 PHE HD1 H 1 7.189 0.010 . 1 . . . A 20 PHE HD1 . 18926 1 94 . 1 1 20 20 PHE HD2 H 1 7.336 0.010 . 1 . . . A 20 PHE HD2 . 18926 1 95 . 1 1 21 21 CYS H H 1 8.895 0.010 . 1 . . . A 21 CYS H . 18926 1 96 . 1 1 21 21 CYS HA H 1 4.612 0.010 . 1 . . . A 21 CYS HA . 18926 1 97 . 1 1 21 21 CYS HB2 H 1 2.970 0.010 . 1 . . . A 21 CYS HB2 . 18926 1 98 . 1 1 21 21 CYS HB3 H 1 2.970 0.010 . 1 . . . A 21 CYS HB3 . 18926 1 99 . 1 1 22 22 LEU H H 1 9.023 0.010 . 1 . . . A 22 LEU H . 18926 1 100 . 1 1 22 22 LEU HA H 1 4.953 0.010 . 1 . . . A 22 LEU HA . 18926 1 101 . 1 1 22 22 LEU HB2 H 1 1.412 0.010 . 1 . . . A 22 LEU HB2 . 18926 1 102 . 1 1 22 22 LEU HB3 H 1 2.241 0.010 . 1 . . . A 22 LEU HB3 . 18926 1 103 . 1 1 22 22 LEU HG H 1 1.166 0.010 . 1 . . . A 22 LEU HG . 18926 1 104 . 1 1 22 22 LEU HD11 H 1 1.660 0.010 . 1 . . . A 22 LEU HD11 . 18926 1 105 . 1 1 22 22 LEU HD12 H 1 1.660 0.010 . 1 . . . A 22 LEU HD12 . 18926 1 106 . 1 1 22 22 LEU HD13 H 1 1.660 0.010 . 1 . . . A 22 LEU HD13 . 18926 1 107 . 1 1 22 22 LEU HD21 H 1 0.941 0.010 . 1 . . . A 22 LEU HD21 . 18926 1 108 . 1 1 22 22 LEU HD22 H 1 0.941 0.010 . 1 . . . A 22 LEU HD22 . 18926 1 109 . 1 1 22 22 LEU HD23 H 1 0.941 0.010 . 1 . . . A 22 LEU HD23 . 18926 1 110 . 1 1 23 23 PRO HA H 1 4.597 0.010 . 1 . . . A 23 PRO HA . 18926 1 111 . 1 1 23 23 PRO HB2 H 1 2.293 0.010 . 1 . . . A 23 PRO HB2 . 18926 1 112 . 1 1 23 23 PRO HB3 H 1 2.293 0.010 . 1 . . . A 23 PRO HB3 . 18926 1 113 . 1 1 23 23 PRO HG2 H 1 2.038 0.010 . 1 . . . A 23 PRO HG2 . 18926 1 114 . 1 1 23 23 PRO HG3 H 1 2.187 0.010 . 1 . . . A 23 PRO HG3 . 18926 1 115 . 1 1 23 23 PRO HD2 H 1 3.860 0.010 . 1 . . . A 23 PRO HD2 . 18926 1 116 . 1 1 23 23 PRO HD3 H 1 3.860 0.010 . 1 . . . A 23 PRO HD3 . 18926 1 117 . 1 1 24 24 VAL H H 1 8.829 0.010 . 1 . . . A 24 VAL H . 18926 1 118 . 1 1 24 24 VAL HA H 1 4.439 0.010 . 1 . . . A 24 VAL HA . 18926 1 119 . 1 1 24 24 VAL HB H 1 2.262 0.010 . 1 . . . A 24 VAL HB . 18926 1 120 . 1 1 24 24 VAL HG11 H 1 1.022 0.010 . 1 . . . A 24 VAL HG11 . 18926 1 121 . 1 1 24 24 VAL HG12 H 1 1.022 0.010 . 1 . . . A 24 VAL HG12 . 18926 1 122 . 1 1 24 24 VAL HG13 H 1 1.022 0.010 . 1 . . . A 24 VAL HG13 . 18926 1 123 . 1 1 24 24 VAL HG21 H 1 0.921 0.010 . 1 . . . A 24 VAL HG21 . 18926 1 124 . 1 1 24 24 VAL HG22 H 1 0.921 0.010 . 1 . . . A 24 VAL HG22 . 18926 1 125 . 1 1 24 24 VAL HG23 H 1 0.921 0.010 . 1 . . . A 24 VAL HG23 . 18926 1 126 . 1 1 25 25 GLY H H 1 8.070 0.010 . 1 . . . A 25 GLY H . 18926 1 127 . 1 1 25 25 GLY HA2 H 1 4.056 0.010 . 1 . . . A 25 GLY HA2 . 18926 1 128 . 1 1 25 25 GLY HA3 H 1 4.278 0.010 . 1 . . . A 25 GLY HA3 . 18926 1 129 . 1 1 26 26 ILE H H 1 8.317 0.010 . 1 . . . A 26 ILE H . 18926 1 130 . 1 1 26 26 ILE HA H 1 4.070 0.010 . 1 . . . A 26 ILE HA . 18926 1 131 . 1 1 26 26 ILE HB H 1 2.128 0.010 . 1 . . . A 26 ILE HB . 18926 1 132 . 1 1 26 26 ILE HG12 H 1 1.376 0.010 . 1 . . . A 26 ILE HG12 . 18926 1 133 . 1 1 26 26 ILE HG13 H 1 1.678 0.010 . 1 . . . A 26 ILE HG13 . 18926 1 134 . 1 1 26 26 ILE HG21 H 1 1.111 0.010 . 1 . . . A 26 ILE HG21 . 18926 1 135 . 1 1 26 26 ILE HG22 H 1 1.111 0.010 . 1 . . . A 26 ILE HG22 . 18926 1 136 . 1 1 26 26 ILE HG23 H 1 1.111 0.010 . 1 . . . A 26 ILE HG23 . 18926 1 137 . 1 1 26 26 ILE HD11 H 1 1.038 0.010 . 1 . . . A 26 ILE HD11 . 18926 1 138 . 1 1 26 26 ILE HD12 H 1 1.038 0.010 . 1 . . . A 26 ILE HD12 . 18926 1 139 . 1 1 26 26 ILE HD13 H 1 1.038 0.010 . 1 . . . A 26 ILE HD13 . 18926 1 140 . 1 1 27 27 VAL H H 1 8.045 0.010 . 1 . . . A 27 VAL H . 18926 1 141 . 1 1 27 27 VAL HA H 1 4.531 0.010 . 1 . . . A 27 VAL HA . 18926 1 142 . 1 1 27 27 VAL HB H 1 2.328 0.010 . 1 . . . A 27 VAL HB . 18926 1 143 . 1 1 27 27 VAL HG11 H 1 1.024 0.010 . 1 . . . A 27 VAL HG11 . 18926 1 144 . 1 1 27 27 VAL HG12 H 1 1.024 0.010 . 1 . . . A 27 VAL HG12 . 18926 1 145 . 1 1 27 27 VAL HG13 H 1 1.024 0.010 . 1 . . . A 27 VAL HG13 . 18926 1 146 . 1 1 27 27 VAL HG21 H 1 1.024 0.010 . 1 . . . A 27 VAL HG21 . 18926 1 147 . 1 1 27 27 VAL HG22 H 1 1.024 0.010 . 1 . . . A 27 VAL HG22 . 18926 1 148 . 1 1 27 27 VAL HG23 H 1 1.024 0.010 . 1 . . . A 27 VAL HG23 . 18926 1 149 . 1 1 28 28 ALA H H 1 7.707 0.010 . 1 . . . A 28 ALA H . 18926 1 150 . 1 1 28 28 ALA HA H 1 4.867 0.010 . 1 . . . A 28 ALA HA . 18926 1 151 . 1 1 28 28 ALA HB1 H 1 1.579 0.010 . 1 . . . A 28 ALA HB1 . 18926 1 152 . 1 1 28 28 ALA HB2 H 1 1.579 0.010 . 1 . . . A 28 ALA HB2 . 18926 1 153 . 1 1 28 28 ALA HB3 H 1 1.579 0.010 . 1 . . . A 28 ALA HB3 . 18926 1 154 . 1 1 29 29 GLY H H 1 8.317 0.010 . 1 . . . A 29 GLY H . 18926 1 155 . 1 1 29 29 GLY HA2 H 1 3.939 0.010 . 1 . . . A 29 GLY HA2 . 18926 1 156 . 1 1 29 29 GLY HA3 H 1 4.857 0.010 . 1 . . . A 29 GLY HA3 . 18926 1 157 . 1 1 30 30 VAL H H 1 8.832 0.010 . 1 . . . A 30 VAL H . 18926 1 158 . 1 1 30 30 VAL HA H 1 4.840 0.010 . 1 . . . A 30 VAL HA . 18926 1 159 . 1 1 30 30 VAL HB H 1 1.864 0.010 . 1 . . . A 30 VAL HB . 18926 1 160 . 1 1 30 30 VAL HG11 H 1 0.938 0.010 . 1 . . . A 30 VAL HG11 . 18926 1 161 . 1 1 30 30 VAL HG12 H 1 0.938 0.010 . 1 . . . A 30 VAL HG12 . 18926 1 162 . 1 1 30 30 VAL HG13 H 1 0.938 0.010 . 1 . . . A 30 VAL HG13 . 18926 1 163 . 1 1 30 30 VAL HG21 H 1 0.938 0.010 . 1 . . . A 30 VAL HG21 . 18926 1 164 . 1 1 30 30 VAL HG22 H 1 0.938 0.010 . 1 . . . A 30 VAL HG22 . 18926 1 165 . 1 1 30 30 VAL HG23 H 1 0.938 0.010 . 1 . . . A 30 VAL HG23 . 18926 1 166 . 1 1 31 31 CYS H H 1 9.092 0.010 . 1 . . . A 31 CYS H . 18926 1 167 . 1 1 31 31 CYS HA H 1 5.030 0.010 . 1 . . . A 31 CYS HA . 18926 1 168 . 1 1 31 31 CYS HB2 H 1 2.698 0.010 . 1 . . . A 31 CYS HB2 . 18926 1 169 . 1 1 31 31 CYS HB3 H 1 3.162 0.010 . 1 . . . A 31 CYS HB3 . 18926 1 170 . 1 1 32 32 VAL H H 1 9.171 0.010 . 1 . . . A 32 VAL H . 18926 1 171 . 1 1 32 32 VAL HA H 1 4.553 0.010 . 1 . . . A 32 VAL HA . 18926 1 172 . 1 1 32 32 VAL HB H 1 1.885 0.010 . 1 . . . A 32 VAL HB . 18926 1 173 . 1 1 32 32 VAL HG11 H 1 0.961 0.010 . 1 . . . A 32 VAL HG11 . 18926 1 174 . 1 1 32 32 VAL HG12 H 1 0.961 0.010 . 1 . . . A 32 VAL HG12 . 18926 1 175 . 1 1 32 32 VAL HG13 H 1 0.961 0.010 . 1 . . . A 32 VAL HG13 . 18926 1 176 . 1 1 32 32 VAL HG21 H 1 0.689 0.010 . 1 . . . A 32 VAL HG21 . 18926 1 177 . 1 1 32 32 VAL HG22 H 1 0.689 0.010 . 1 . . . A 32 VAL HG22 . 18926 1 178 . 1 1 32 32 VAL HG23 H 1 0.689 0.010 . 1 . . . A 32 VAL HG23 . 18926 1 stop_ save_