data_6817 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 6817 _Entry.Title ; Structure of cyclic conotoxin MII-7 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2005-09-09 _Entry.Accession_date 2005-09-29 _Entry.Last_release_date 2005-11-21 _Entry.Original_release_date 2005-11-21 _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 R. Clark . J. . 6817 2 H. Fischer . . . 6817 3 L. Dempster . . . 6817 4 N. Daly . L. . 6817 5 K. Rosengren . J. . 6817 6 S. Nevin . . . 6817 7 F. Meunier . A. . 6817 8 D. Adams . J. . 6817 9 D. Craik . J. . 6817 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 6817 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 120 6817 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 . . 2005-11-21 2005-09-09 original author . 6817 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2AK0 'BMRB Entry Tracking System' 6817 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 6817 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 16162671 _Citation.Full_citation . _Citation.Title ; Engineering stable peptide toxins by means of backbone cyclization: stabilization of the alpha-conotoxin MII. ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Proc. Natl. Acad. Sci. U. S. A.' _Citation.Journal_name_full . _Citation.Journal_volume 102 _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 13767 _Citation.Page_last 13772 _Citation.Year 2005 _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 R. Clark . J. . 6817 1 2 H. Fischer . . . 6817 1 3 L. Dempster . . . 6817 1 4 N. Daly . L. . 6817 1 5 K. Rosengren . J. . 6817 1 6 S. Nevin . . . 6817 1 7 F. Meunier . A. . 6817 1 8 D. Adams . J. . 6817 1 9 D. Craik . J. . 6817 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID alpha-helix 6817 1 'cyclic backbone' 6817 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_Alpha-conotoxin_MII _Assembly.Sf_category assembly _Assembly.Sf_framecode system_Alpha-conotoxin_MII _Assembly.Entry_ID 6817 _Assembly.ID 1 _Assembly.Name 'Alpha-conotoxin MII' _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 '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 6817 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 'Alpha-conotoxin MII' 1 $Alpha-conotoxin_MII . . . native . . . . . 6817 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 8 8 SG . . . . . . . . . . 6817 1 2 disulfide single . 1 . 1 CYS 3 3 SG . 1 . 1 CYS 16 16 SG . . . . . . . . . . 6817 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 yes PDB 2AK0 . . . . . . 6817 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'Alpha-conotoxin MII' abbreviation 6817 1 'Alpha-conotoxin MII' system 6817 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Alpha-conotoxin_MII _Entity.Sf_category entity _Entity.Sf_framecode Alpha-conotoxin_MII _Entity.Entry_ID 6817 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'Alpha-conotoxin MII' _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 ; GCCSNPVCHLEHSNLCGAGG AAG ; _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 23 _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 2008-08-19 _Entity.DB_query_revised_last_date 2008-08-19 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 . . SWISS-PROT P56636 . 'Alpha-conotoxin MII precursor (CtxMII) (Alpha-MII) (M2)' . . . . . 73.91 68 100.00 100.00 3.33e-02 . . . . 6817 1 . . PRF 2211312A . 'alpha conotoxin MII' . . . . . 69.57 16 100.00 100.00 1.49e+00 . . . . 6817 1 . . PDB 2AK0 . 'Structure Of Cyclic Conotoxin Mii-7' . . . . . 100.00 23 100.00 100.00 6.76e-04 . . . . 6817 1 . . PDB 1MII . 'Solution Structure Of Alpha-Conotoxin Mii' . . . . . 69.57 16 100.00 100.00 1.49e+00 . . . . 6817 1 . . PDB 1M2C . 'Three-Dimensional Structure Of Alpha-Conotoxin Mii, Nmr, 14 Structures' . . . . . 69.57 16 100.00 100.00 1.49e+00 . . . . 6817 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'Alpha-conotoxin MII' abbreviation 6817 1 'Alpha-conotoxin MII' common 6817 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 . 6817 1 2 . CYS . 6817 1 3 . CYS . 6817 1 4 . SER . 6817 1 5 . ASN . 6817 1 6 . PRO . 6817 1 7 . VAL . 6817 1 8 . CYS . 6817 1 9 . HIS . 6817 1 10 . LEU . 6817 1 11 . GLU . 6817 1 12 . HIS . 6817 1 13 . SER . 6817 1 14 . ASN . 6817 1 15 . LEU . 6817 1 16 . CYS . 6817 1 17 . GLY . 6817 1 18 . ALA . 6817 1 19 . GLY . 6817 1 20 . GLY . 6817 1 21 . ALA . 6817 1 22 . ALA . 6817 1 23 . GLY . 6817 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 6817 1 . CYS 2 2 6817 1 . CYS 3 3 6817 1 . SER 4 4 6817 1 . ASN 5 5 6817 1 . PRO 6 6 6817 1 . VAL 7 7 6817 1 . CYS 8 8 6817 1 . HIS 9 9 6817 1 . LEU 10 10 6817 1 . GLU 11 11 6817 1 . HIS 12 12 6817 1 . SER 13 13 6817 1 . ASN 14 14 6817 1 . LEU 15 15 6817 1 . CYS 16 16 6817 1 . GLY 17 17 6817 1 . ALA 18 18 6817 1 . GLY 19 19 6817 1 . GLY 20 20 6817 1 . ALA 21 21 6817 1 . ALA 22 22 6817 1 . GLY 23 23 6817 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 6817 _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 $Alpha-conotoxin_MII . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6817 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 6817 _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 $Alpha-conotoxin_MII . 'recombinant technology' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6817 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 6817 _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 'Alpha-conotoxin MII' . . . 1 $Alpha-conotoxin_MII . . 1 . . mM . . . . 6817 1 2 H2O . . . . . . . 90 . . % . . . . 6817 1 3 D2O . . . . . . . 10 . . % . . . . 6817 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 6817 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 3.5 . pH 6817 1 pressure 1 . atm 6817 1 temperature 298 . K 6817 1 stop_ save_ ############################ # Computer software used # ############################ save_XWINNMR _Software.Sf_category software _Software.Sf_framecode XWINNMR _Software.Entry_ID 6817 _Software.ID 1 _Software.Name xwinnmr _Software.Version 1.3.5 _Software.Details Bruker loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 6817 1 stop_ save_ save_XEASY _Software.Sf_category software _Software.Sf_framecode XEASY _Software.Entry_ID 6817 _Software.ID 2 _Software.Name XEASY _Software.Version 1.3.7 _Software.Details 'Eccles et al' loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 6817 2 stop_ save_ save_DYANA _Software.Sf_category software _Software.Sf_framecode DYANA _Software.Entry_ID 6817 _Software.ID 3 _Software.Name DYANA _Software.Version 1.5 _Software.Details Guntert loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 6817 3 stop_ save_ save_CNS _Software.Sf_category software _Software.Sf_framecode CNS _Software.Entry_ID 6817 _Software.ID 4 _Software.Name CNS _Software.Version 1.1 _Software.Details Brunger loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 6817 4 'structure solution' 6817 4 stop_ 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 6817 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DMX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 750 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 6817 _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 DMX . 750 . . . 6817 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 6817 _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' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6817 1 2 '2D TOCSY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6817 1 3 DQF-COSY . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6817 1 4 E-COSY . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6817 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 6817 _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 6817 _NMR_spec_expt.ID 2 _NMR_spec_expt.Name '2D 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_3 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_3 _NMR_spec_expt.Entry_ID 6817 _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 . _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 6817 _NMR_spec_expt.ID 4 _NMR_spec_expt.Name E-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_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference _Chem_shift_reference.Entry_ID 6817 _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 H2O . . . . . ppm 4.7 . . 1.0 . . . . . . . . . 6817 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_set_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_set_1 _Assigned_chem_shift_list.Entry_ID 6817 _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 $chemical_shift_reference _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 . 6817 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 H H 1 8.360 0.000 . 1 . . . . . . . . 6817 1 2 . 1 1 1 1 GLY HA2 H 1 3.869 0.006 . 2 . . . . . . . . 6817 1 3 . 1 1 1 1 GLY HA3 H 1 3.771 0.006 . 2 . . . . . . . . 6817 1 4 . 1 1 2 2 CYS H H 1 8.449 0.000 . 1 . . . . . . . . 6817 1 5 . 1 1 2 2 CYS HA H 1 4.397 0.003 . 1 . . . . . . . . 6817 1 6 . 1 1 2 2 CYS HB2 H 1 3.150 0.000 . 2 . . . . . . . . 6817 1 7 . 1 1 2 2 CYS HB3 H 1 2.632 0.004 . 2 . . . . . . . . 6817 1 8 . 1 1 3 3 CYS H H 1 8.314 0.003 . 1 . . . . . . . . 6817 1 9 . 1 1 3 3 CYS HA H 1 4.105 0.001 . 1 . . . . . . . . 6817 1 10 . 1 1 3 3 CYS HB2 H 1 3.060 0.004 . 2 . . . . . . . . 6817 1 11 . 1 1 3 3 CYS HB3 H 1 2.777 0.002 . 2 . . . . . . . . 6817 1 12 . 1 1 4 4 SER H H 1 7.749 0.002 . 1 . . . . . . . . 6817 1 13 . 1 1 4 4 SER HA H 1 4.397 0.000 . 1 . . . . . . . . 6817 1 14 . 1 1 4 4 SER HB2 H 1 3.835 0.003 . 2 . . . . . . . . 6817 1 15 . 1 1 5 5 ASN H H 1 7.881 0.000 . 1 . . . . . . . . 6817 1 16 . 1 1 5 5 ASN HA H 1 5.139 0.001 . 1 . . . . . . . . 6817 1 17 . 1 1 5 5 ASN HB2 H 1 3.075 0.005 . 2 . . . . . . . . 6817 1 18 . 1 1 5 5 ASN HB3 H 1 2.763 0.001 . 2 . . . . . . . . 6817 1 19 . 1 1 5 5 ASN HD21 H 1 7.923 0.002 . 2 . . . . . . . . 6817 1 20 . 1 1 5 5 ASN HD22 H 1 7.117 0.000 . 2 . . . . . . . . 6817 1 21 . 1 1 6 6 PRO HA H 1 4.144 0.001 . 1 . . . . . . . . 6817 1 22 . 1 1 6 6 PRO HB2 H 1 2.264 0.000 . 2 . . . . . . . . 6817 1 23 . 1 1 6 6 PRO HB3 H 1 1.913 0.000 . 2 . . . . . . . . 6817 1 24 . 1 1 6 6 PRO HG2 H 1 2.032 0.000 . 2 . . . . . . . . 6817 1 25 . 1 1 6 6 PRO HG3 H 1 1.960 0.000 . 2 . . . . . . . . 6817 1 26 . 1 1 6 6 PRO HD2 H 1 3.945 0.001 . 2 . . . . . . . . 6817 1 27 . 1 1 6 6 PRO HD3 H 1 3.791 0.001 . 2 . . . . . . . . 6817 1 28 . 1 1 7 7 VAL H H 1 7.372 0.002 . 1 . . . . . . . . 6817 1 29 . 1 1 7 7 VAL HA H 1 3.657 0.003 . 1 . . . . . . . . 6817 1 30 . 1 1 7 7 VAL HB H 1 1.956 0.001 . 1 . . . . . . . . 6817 1 31 . 1 1 7 7 VAL HG11 H 1 0.903 0.008 . 2 . . . . . . . . 6817 1 32 . 1 1 7 7 VAL HG12 H 1 0.903 0.008 . 2 . . . . . . . . 6817 1 33 . 1 1 7 7 VAL HG13 H 1 0.903 0.008 . 2 . . . . . . . . 6817 1 34 . 1 1 7 7 VAL HG21 H 1 0.766 0.015 . 2 . . . . . . . . 6817 1 35 . 1 1 7 7 VAL HG22 H 1 0.766 0.015 . 2 . . . . . . . . 6817 1 36 . 1 1 7 7 VAL HG23 H 1 0.766 0.015 . 2 . . . . . . . . 6817 1 37 . 1 1 8 8 CYS H H 1 7.822 0.003 . 1 . . . . . . . . 6817 1 38 . 1 1 8 8 CYS HA H 1 4.195 0.001 . 1 . . . . . . . . 6817 1 39 . 1 1 8 8 CYS HB2 H 1 4.120 0.002 . 2 . . . . . . . . 6817 1 40 . 1 1 8 8 CYS HB3 H 1 3.159 0.001 . 2 . . . . . . . . 6817 1 41 . 1 1 9 9 HIS H H 1 9.028 0.001 . 1 . . . . . . . . 6817 1 42 . 1 1 9 9 HIS HA H 1 4.077 0.005 . 1 . . . . . . . . 6817 1 43 . 1 1 9 9 HIS HB2 H 1 3.327 0.004 . 2 . . . . . . . . 6817 1 44 . 1 1 9 9 HIS HB3 H 1 3.169 0.001 . 2 . . . . . . . . 6817 1 45 . 1 1 9 9 HIS HD2 H 1 7.149 0.001 . 1 . . . . . . . . 6817 1 46 . 1 1 9 9 HIS HE1 H 1 8.601 0.000 . 1 . . . . . . . . 6817 1 47 . 1 1 10 10 LEU H H 1 7.430 0.003 . 1 . . . . . . . . 6817 1 48 . 1 1 10 10 LEU HA H 1 4.039 0.001 . 1 . . . . . . . . 6817 1 49 . 1 1 10 10 LEU HB2 H 1 1.682 0.002 . 2 . . . . . . . . 6817 1 50 . 1 1 10 10 LEU HG H 1 1.547 0.000 . 2 . . . . . . . . 6817 1 51 . 1 1 10 10 LEU HD11 H 1 0.816 0.000 . 2 . . . . . . . . 6817 1 52 . 1 1 10 10 LEU HD12 H 1 0.816 0.000 . 2 . . . . . . . . 6817 1 53 . 1 1 10 10 LEU HD13 H 1 0.816 0.000 . 2 . . . . . . . . 6817 1 54 . 1 1 10 10 LEU HD21 H 1 0.776 0.000 . 2 . . . . . . . . 6817 1 55 . 1 1 10 10 LEU HD22 H 1 0.776 0.000 . 2 . . . . . . . . 6817 1 56 . 1 1 10 10 LEU HD23 H 1 0.776 0.000 . 2 . . . . . . . . 6817 1 57 . 1 1 11 11 GLU H H 1 7.634 0.003 . 1 . . . . . . . . 6817 1 58 . 1 1 11 11 GLU HA H 1 3.970 0.003 . 1 . . . . . . . . 6817 1 59 . 1 1 11 11 GLU HB2 H 1 1.890 0.001 . 2 . . . . . . . . 6817 1 60 . 1 1 11 11 GLU HB3 H 1 1.645 0.005 . 2 . . . . . . . . 6817 1 61 . 1 1 11 11 GLU HG2 H 1 2.387 0.003 . 2 . . . . . . . . 6817 1 62 . 1 1 11 11 GLU HG3 H 1 2.166 0.000 . 2 . . . . . . . . 6817 1 63 . 1 1 12 12 HIS H H 1 7.853 0.003 . 1 . . . . . . . . 6817 1 64 . 1 1 12 12 HIS HA H 1 4.910 0.003 . 1 . . . . . . . . 6817 1 65 . 1 1 12 12 HIS HB2 H 1 3.203 0.002 . 2 . . . . . . . . 6817 1 66 . 1 1 12 12 HIS HB3 H 1 2.934 0.010 . 2 . . . . . . . . 6817 1 67 . 1 1 12 12 HIS HD1 H 1 7.487 0.000 . 2 . . . . . . . . 6817 1 68 . 1 1 12 12 HIS HD2 H 1 7.486 0.002 . 2 . . . . . . . . 6817 1 69 . 1 1 12 12 HIS HE1 H 1 8.594 0.000 . 2 . . . . . . . . 6817 1 70 . 1 1 13 13 SER H H 1 7.751 0.004 . 1 . . . . . . . . 6817 1 71 . 1 1 13 13 SER HA H 1 4.392 0.002 . 1 . . . . . . . . 6817 1 72 . 1 1 13 13 SER HB2 H 1 3.902 0.004 . 2 . . . . . . . . 6817 1 73 . 1 1 13 13 SER HB3 H 1 3.850 0.003 . 2 . . . . . . . . 6817 1 74 . 1 1 14 14 ASN H H 1 8.549 0.000 . 1 . . . . . . . . 6817 1 75 . 1 1 14 14 ASN HA H 1 4.400 0.000 . 1 . . . . . . . . 6817 1 76 . 1 1 14 14 ASN HB2 H 1 2.749 0.006 . 2 . . . . . . . . 6817 1 77 . 1 1 14 14 ASN HD21 H 1 7.633 0.002 . 2 . . . . . . . . 6817 1 78 . 1 1 14 14 ASN HD22 H 1 6.876 0.001 . 2 . . . . . . . . 6817 1 79 . 1 1 15 15 LEU H H 1 7.781 0.000 . 1 . . . . . . . . 6817 1 80 . 1 1 15 15 LEU HA H 1 4.258 0.000 . 1 . . . . . . . . 6817 1 81 . 1 1 15 15 LEU HB2 H 1 1.684 0.007 . 2 . . . . . . . . 6817 1 82 . 1 1 15 15 LEU HB3 H 1 1.589 0.003 . 2 . . . . . . . . 6817 1 83 . 1 1 15 15 LEU HG H 1 1.487 0.008 . 2 . . . . . . . . 6817 1 84 . 1 1 15 15 LEU HD11 H 1 0.756 0.000 . 2 . . . . . . . . 6817 1 85 . 1 1 15 15 LEU HD12 H 1 0.756 0.000 . 2 . . . . . . . . 6817 1 86 . 1 1 15 15 LEU HD13 H 1 0.756 0.000 . 2 . . . . . . . . 6817 1 87 . 1 1 15 15 LEU HD21 H 1 0.690 0.000 . 2 . . . . . . . . 6817 1 88 . 1 1 15 15 LEU HD22 H 1 0.690 0.000 . 2 . . . . . . . . 6817 1 89 . 1 1 15 15 LEU HD23 H 1 0.690 0.000 . 2 . . . . . . . . 6817 1 90 . 1 1 16 16 CYS H H 1 7.688 0.003 . 1 . . . . . . . . 6817 1 91 . 1 1 16 16 CYS HA H 1 4.673 0.002 . 1 . . . . . . . . 6817 1 92 . 1 1 16 16 CYS HB2 H 1 2.735 0.000 . 2 . . . . . . . . 6817 1 93 . 1 1 16 16 CYS HB3 H 1 2.222 0.000 . 2 . . . . . . . . 6817 1 94 . 1 1 17 17 GLY H H 1 8.133 0.001 . 1 . . . . . . . . 6817 1 95 . 1 1 17 17 GLY HA2 H 1 4.012 0.004 . 2 . . . . . . . . 6817 1 96 . 1 1 17 17 GLY HA3 H 1 3.799 0.000 . 2 . . . . . . . . 6817 1 97 . 1 1 18 18 ALA H H 1 8.078 0.006 . 1 . . . . . . . . 6817 1 98 . 1 1 18 18 ALA HA H 1 4.273 0.004 . 1 . . . . . . . . 6817 1 99 . 1 1 18 18 ALA HB1 H 1 1.297 0.000 . 1 . . . . . . . . 6817 1 100 . 1 1 18 18 ALA HB2 H 1 1.297 0.000 . 1 . . . . . . . . 6817 1 101 . 1 1 18 18 ALA HB3 H 1 1.297 0.000 . 1 . . . . . . . . 6817 1 102 . 1 1 19 19 GLY H H 1 8.223 0.002 . 1 . . . . . . . . 6817 1 103 . 1 1 19 19 GLY HA2 H 1 3.933 0.000 . 2 . . . . . . . . 6817 1 104 . 1 1 19 19 GLY HA3 H 1 3.768 0.000 . 2 . . . . . . . . 6817 1 105 . 1 1 20 20 GLY H H 1 8.072 0.001 . 1 . . . . . . . . 6817 1 106 . 1 1 20 20 GLY HA2 H 1 3.876 0.000 . 2 . . . . . . . . 6817 1 107 . 1 1 20 20 GLY HA3 H 1 3.782 0.000 . 2 . . . . . . . . 6817 1 108 . 1 1 21 21 ALA H H 1 8.053 0.000 . 1 . . . . . . . . 6817 1 109 . 1 1 21 21 ALA HA H 1 4.194 0.000 . 1 . . . . . . . . 6817 1 110 . 1 1 21 21 ALA HB1 H 1 1.233 0.000 . 1 . . . . . . . . 6817 1 111 . 1 1 21 21 ALA HB2 H 1 1.233 0.000 . 1 . . . . . . . . 6817 1 112 . 1 1 21 21 ALA HB3 H 1 1.233 0.000 . 1 . . . . . . . . 6817 1 113 . 1 1 22 22 ALA H H 1 8.266 0.000 . 1 . . . . . . . . 6817 1 114 . 1 1 22 22 ALA HA H 1 4.176 0.000 . 1 . . . . . . . . 6817 1 115 . 1 1 22 22 ALA HB1 H 1 1.245 0.005 . 1 . . . . . . . . 6817 1 116 . 1 1 22 22 ALA HB2 H 1 1.245 0.005 . 1 . . . . . . . . 6817 1 117 . 1 1 22 22 ALA HB3 H 1 1.245 0.005 . 1 . . . . . . . . 6817 1 118 . 1 1 23 23 GLY H H 1 8.182 0.001 . 1 . . . . . . . . 6817 1 119 . 1 1 23 23 GLY HA2 H 1 3.914 0.000 . 2 . . . . . . . . 6817 1 120 . 1 1 23 23 GLY HA3 H 1 3.781 0.000 . 2 . . . . . . . . 6817 1 stop_ save_