data_51703 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 51703 _Entry.Title ; Recombinant Expression and Chemical Amidation of Isotopically Labeled Native Melittin ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2022-11-23 _Entry.Accession_date 2022-11-23 _Entry.Last_release_date 2022-11-23 _Entry.Original_release_date 2022-11-23 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details 'Backbone chemical shift assignments for triply labeled native melittin along with measured RDCs' _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 Martin Gelenter . D. . 0000-0002-6412-805X 51703 2 Ad Bax . . . 0000-0002-9809-5700 51703 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID RDCs 2 51703 assigned_chemical_shifts 2 51703 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 94 51703 '15N chemical shifts' 45 51703 '1H chemical shifts' 45 51703 'residual dipolar couplings' 45 51703 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 2 . . 2023-03-06 2022-11-23 update BMRB 'update entry citation' 51703 1 . . 2023-02-04 2022-11-23 original author 'original release' 51703 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 51703 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 36753641 _Citation.DOI 10.1021/jacs.2c12631 _Citation.Full_citation . _Citation.Title ; Recombinant Expression and Chemical Amidation of Isotopically Labeled Native Melittin ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Am. Chem. Soc.' _Citation.Journal_name_full 'Journal of the American Chemical Society' _Citation.Journal_volume 145 _Citation.Journal_issue 7 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1520-5126 _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 3850 _Citation.Page_last 3854 _Citation.Year 2023 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Martin Gelenter . D. . . 51703 1 2 Ad Bax . . . . 51703 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 51703 _Assembly.ID 1 _Assembly.Name 'homotetrameric melittin' _Assembly.BMRB_code . _Assembly.Number_of_components 4 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states yes _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange yes _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass 12768.80 _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 'tetrameric melittin, chain 1' 1 $entity_1 . . yes native yes yes . . . 51703 1 2 'tetrameric melittin, chain 2' 1 $entity_1 . . yes native yes yes . . . 51703 1 3 'tetrameric melittin, chain 3' 1 $entity_1 . . yes native yes yes . . . 51703 1 4 'tetrameric melittin, chain 4' 1 $entity_1 . . yes native yes yes . . . 51703 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 51703 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _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 ; GIGAVLKVLTTGLPALISWI KRKRQQ ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states yes _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer yes _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 26 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 3192.20 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'active component of honey bee venom' 51703 1 'antimicrobial properties' 51703 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 . 51703 1 2 . ILE . 51703 1 3 . GLY . 51703 1 4 . ALA . 51703 1 5 . VAL . 51703 1 6 . LEU . 51703 1 7 . LYS . 51703 1 8 . VAL . 51703 1 9 . LEU . 51703 1 10 . THR . 51703 1 11 . THR . 51703 1 12 . GLY . 51703 1 13 . LEU . 51703 1 14 . PRO . 51703 1 15 . ALA . 51703 1 16 . LEU . 51703 1 17 . ILE . 51703 1 18 . SER . 51703 1 19 . TRP . 51703 1 20 . ILE . 51703 1 21 . LYS . 51703 1 22 . ARG . 51703 1 23 . LYS . 51703 1 24 . ARG . 51703 1 25 . GLN . 51703 1 26 . GLN . 51703 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 51703 1 . ILE 2 2 51703 1 . GLY 3 3 51703 1 . ALA 4 4 51703 1 . VAL 5 5 51703 1 . LEU 6 6 51703 1 . LYS 7 7 51703 1 . VAL 8 8 51703 1 . LEU 9 9 51703 1 . THR 10 10 51703 1 . THR 11 11 51703 1 . GLY 12 12 51703 1 . LEU 13 13 51703 1 . PRO 14 14 51703 1 . ALA 15 15 51703 1 . LEU 16 16 51703 1 . ILE 17 17 51703 1 . SER 18 18 51703 1 . TRP 19 19 51703 1 . ILE 20 20 51703 1 . LYS 21 21 51703 1 . ARG 22 22 51703 1 . LYS 23 23 51703 1 . ARG 24 24 51703 1 . GLN 25 25 51703 1 . GLN 26 26 51703 1 stop_ save_ #################### # Natural source # #################### save_natural_source_1 _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source_1 _Entity_natural_src_list.Entry_ID 51703 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity_1 . 7460 organism . 'Apis mellifera' 'honey bee' . . Eukaryota Metazoa Apis mellifera . . . . . . . . . . . . . 51703 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source_1 _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source_1 _Entity_experimental_src_list.Entry_ID 51703 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli 'BL21(DE3) Gold' . . plasmid . . pD454-GST . . . 51703 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 51703 _Sample.ID 1 _Sample.Name 'triply labeled melittin assignment sample' _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '97% H2O/3% 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 melittin '[U-100% 13C; U-100% 15N; U-100% 2H]' . . 1 $entity_1 . . 1.0 . . mM 0.05 . . . 51703 1 2 'potassium phosphate' 'natural abundance' . . . . . . 25 . . mM 0.25 . . . 51703 1 3 'sodium chloride' 'natural abundance' . . . . . . 50 . . mM 0.25 . . . 51703 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 51703 _Sample.ID 2 _Sample.Name 'magnetically aligned melittin sample' _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '95% H2O/5% 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 'homotetrameric melittin' '[U-100% 13C; U-100% 15N; U-100% 2H]' . . 1 $entity_1 . . 0.91 . . mM 0.05 . . . 51703 2 2 'potassium phosphate' 'natural abundance' . . . . . . 25 . . mM 0.25 . . . 51703 2 3 'sodium chloride' 'natural abundance' . . . . . . 50 . . mM 0.25 . . . 51703 2 4 benzamidine 'natural abundance' . . . . . . 0.25 . . mM 0.01 . . . 51703 2 5 'Pf1 phage' 'natural abundance' . . . . . . 11 . . mg/mL 0.05 . . . 51703 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID 51703 _Sample.ID 3 _Sample.Name 'stretched polyacrylamide gel aligned melittin' _Sample.Type solution _Sample.Sub_type 'stretched polyacrylamide gel as the alignment media' _Sample.Details '5% polyacrylamide gel' _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '95% H2O/5% 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 'homotetrameric melittin' '[U-100% 13C; U-100% 15N; U-100% 2H]' . . 1 $entity_1 . . 0.2 . . mM 0.05 . . . 51703 3 2 'homotetrameric melittin' 'natural abundance' . . 1 $entity_1 . . 3.8 . . mM 0.05 . . . 51703 3 3 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM 0.25 . . . 51703 3 4 benzamidine 'natural abundance' . . . . . . 0.5 . . mM 0.01 . . . 51703 3 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 51703 _Sample_condition_list.ID 1 _Sample_condition_list.Name '288 K LP' _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 'ionic strength' 75 0.5 mM 51703 1 pH 7.0 0.05 pH 51703 1 pressure 1 0.01 bar 51703 1 temperature 288 0.1 K 51703 1 stop_ save_ save_sample_conditions_2 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_2 _Sample_condition_list.Entry_ID 51703 _Sample_condition_list.ID 2 _Sample_condition_list.Name '293 K Aligned' _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 'ionic strength' 725 10 mM 51703 2 pH 7.0 0.20 pH 51703 2 pressure 1 0.01 bar 51703 2 temperature 293 0.1 K 51703 2 stop_ save_ save_sample_conditions_3 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_3 _Sample_condition_list.Entry_ID 51703 _Sample_condition_list.ID 3 _Sample_condition_list.Name '288 K HP' _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 'ionic strength' 75 0.5 mM 51703 3 pH 7.0 0.05 pH 51703 3 pressure 2250 25 bar 51703 3 temperature 288 0.1 K 51703 3 stop_ save_ save_sample_conditions_4 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_4 _Sample_condition_list.Entry_ID 51703 _Sample_condition_list.ID 4 _Sample_condition_list.Name '293 K Aligned, low ionic strength' _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 'ionic strength' 20 0.1 mM 51703 4 pH 7.0 0.20 pH 51703 4 pressure 1 0.01 bar 51703 4 temperature 293 0.1 K 51703 4 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 51703 _Software.ID 1 _Software.Type . _Software.Name SPARKY _Software.Version 'NMRFAM-SPARKY 1.2' _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 51703 1 'peak picking' . 51703 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 51703 _Software.ID 2 _Software.Type . _Software.Name NMRPipe _Software.Version 10.8 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'data analysis' . 51703 2 'peak picking' . 51703 2 processing . 51703 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 51703 _Software.ID 3 _Software.Type . _Software.Name TOPSPIN _Software.Version 4.0.9 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 51703 3 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 51703 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 'AV 800' _NMR_spectrometer.Details '800 MHz spectrometer equipped with a triple axis gradient cryoprobe' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE II' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 51703 _NMR_spectrometer.ID 2 _NMR_spectrometer.Name 'Neo 600' _NMR_spectrometer.Details '600 MHz spectrometer equipped with a z-axis gradient cryoprobe' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE NEO' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_3 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_3 _NMR_spectrometer.Entry_ID 51703 _NMR_spectrometer.ID 3 _NMR_spectrometer.Name 'AV 700' _NMR_spectrometer.Details '700 MHz spectrometer equipped with a triple axis gradient cryoprobe' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE II' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 save_ ############################# # NMR applied experiments # ############################# save_experiment_list_1 _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list_1 _Experiment_list.Entry_ID 51703 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_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.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '3D HNCA' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51703 1 2 '3D HNCO' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 51703 1 3 '3D HNCA' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51703 1 4 '3D HNCO' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 2 $sample_conditions_2 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 51703 1 5 '2D 1H-15N ARTSY' no no yes . . . . . . . . . . 2 $sample_2 anisotropic . . 3 $sample_conditions_3 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51703 1 6 '2D 1H-15N ARTSY' no no yes . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 3 $NMR_spectrometer_3 . . . . . . . . . . . . . . . . . 51703 1 7 '2D 1H-15N ARTSY' no no yes . . . . . . . . . . 3 $sample_3 anisotropic . . 4 $sample_conditions_4 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51703 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_1 _Chem_shift_reference.Entry_ID 51703 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name 'melittin reference' _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . 51703 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 51703 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 51703 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_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 51703 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'melittin tetramer' _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 $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err 0.005 _Assigned_chem_shift_list.Chem_shift_13C_err 0.050 _Assigned_chem_shift_list.Chem_shift_15N_err 0.050 _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 '3D HNCA' . . . 51703 1 2 '3D HNCO' . . . 51703 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_1 . . 51703 1 2 $software_2 . . 51703 1 3 $software_3 . . 51703 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 4 4 ALA C C 13 180.73 0.050 . 1 . . . . . 4 ALA C . 51703 1 2 . 1 . 1 4 4 ALA CA C 13 54.45 0.050 . 1 . . . . . 4 ALA CA . 51703 1 3 . 1 . 1 5 5 VAL H H 1 7.613 0.005 . 1 . . . . . 5 VAL H . 51703 1 4 . 1 . 1 5 5 VAL C C 13 177.72 0.050 . 1 . . . . . 5 VAL C . 51703 1 5 . 1 . 1 5 5 VAL CA C 13 65.03 0.050 . 1 . . . . . 5 VAL CA . 51703 1 6 . 1 . 1 5 5 VAL N N 15 118.96 0.050 . 1 . . . . . 5 VAL N . 51703 1 7 . 1 . 1 6 6 LEU H H 1 8.327 0.005 . 1 . . . . . 6 LEU H . 51703 1 8 . 1 . 1 6 6 LEU C C 13 179.55 0.050 . 1 . . . . . 6 LEU C . 51703 1 9 . 1 . 1 6 6 LEU CA C 13 57.52 0.050 . 1 . . . . . 6 LEU CA . 51703 1 10 . 1 . 1 6 6 LEU N N 15 119.19 0.050 . 1 . . . . . 6 LEU N . 51703 1 11 . 1 . 1 7 7 LYS H H 1 7.811 0.005 . 1 . . . . . 7 LYS H . 51703 1 12 . 1 . 1 7 7 LYS C C 13 179.25 0.050 . 1 . . . . . 7 LYS C . 51703 1 13 . 1 . 1 7 7 LYS CA C 13 58.22 0.050 . 1 . . . . . 7 LYS CA . 51703 1 14 . 1 . 1 7 7 LYS N N 15 119.44 0.050 . 1 . . . . . 7 LYS N . 51703 1 15 . 1 . 1 8 8 VAL H H 1 7.610 0.005 . 1 . . . . . 8 VAL H . 51703 1 16 . 1 . 1 8 8 VAL C C 13 178.45 0.050 . 1 . . . . . 8 VAL C . 51703 1 17 . 1 . 1 8 8 VAL CA C 13 65.69 0.050 . 1 . . . . . 8 VAL CA . 51703 1 18 . 1 . 1 8 8 VAL N N 15 119.19 0.050 . 1 . . . . . 8 VAL N . 51703 1 19 . 1 . 1 9 9 LEU H H 1 8.131 0.005 . 1 . . . . . 9 LEU H . 51703 1 20 . 1 . 1 9 9 LEU C C 13 177.46 0.050 . 1 . . . . . 9 LEU C . 51703 1 21 . 1 . 1 9 9 LEU CA C 13 57.23 0.050 . 1 . . . . . 9 LEU CA . 51703 1 22 . 1 . 1 9 9 LEU N N 15 118.03 0.050 . 1 . . . . . 9 LEU N . 51703 1 23 . 1 . 1 10 10 THR H H 1 8.184 0.005 . 1 . . . . . 10 THR H . 51703 1 24 . 1 . 1 10 10 THR C C 13 176.69 0.050 . 1 . . . . . 10 THR C . 51703 1 25 . 1 . 1 10 10 THR CA C 13 64.86 0.050 . 1 . . . . . 10 THR CA . 51703 1 26 . 1 . 1 10 10 THR N N 15 109.66 0.050 . 1 . . . . . 10 THR N . 51703 1 27 . 1 . 1 11 11 THR H H 1 7.950 0.005 . 1 . . . . . 11 THR H . 51703 1 28 . 1 . 1 11 11 THR C C 13 176.57 0.050 . 1 . . . . . 11 THR C . 51703 1 29 . 1 . 1 11 11 THR CA C 13 63.56 0.050 . 1 . . . . . 11 THR CA . 51703 1 30 . 1 . 1 11 11 THR N N 15 112.69 0.050 . 1 . . . . . 11 THR N . 51703 1 31 . 1 . 1 12 12 GLY H H 1 8.343 0.005 . 1 . . . . . 12 GLY H . 51703 1 32 . 1 . 1 12 12 GLY C C 13 174.41 0.050 . 1 . . . . . 12 GLY C . 51703 1 33 . 1 . 1 12 12 GLY CA C 13 46.09 0.050 . 1 . . . . . 12 GLY CA . 51703 1 34 . 1 . 1 12 12 GLY N N 15 110.68 0.050 . 1 . . . . . 12 GLY N . 51703 1 35 . 1 . 1 13 13 LEU H H 1 8.188 0.005 . 1 . . . . . 13 LEU H . 51703 1 36 . 1 . 1 13 13 LEU CA C 13 58.89 0.050 . 1 . . . . . 13 LEU CA . 51703 1 37 . 1 . 1 13 13 LEU N N 15 121.22 0.050 . 1 . . . . . 13 LEU N . 51703 1 38 . 1 . 1 14 14 PRO C C 13 179.35 0.050 . 1 . . . . . 14 PRO C . 51703 1 39 . 1 . 1 14 14 PRO CA C 13 66.02 0.050 . 1 . . . . . 14 PRO CA . 51703 1 40 . 1 . 1 15 15 ALA H H 1 7.389 0.005 . 1 . . . . . 15 ALA H . 51703 1 41 . 1 . 1 15 15 ALA C C 13 180.68 0.050 . 1 . . . . . 15 ALA C . 51703 1 42 . 1 . 1 15 15 ALA CA C 13 54.40 0.050 . 1 . . . . . 15 ALA CA . 51703 1 43 . 1 . 1 15 15 ALA N N 15 119.06 0.050 . 1 . . . . . 15 ALA N . 51703 1 44 . 1 . 1 16 16 LEU H H 1 8.087 0.005 . 1 . . . . . 16 LEU H . 51703 1 45 . 1 . 1 16 16 LEU C C 13 178.06 0.050 . 1 . . . . . 16 LEU C . 51703 1 46 . 1 . 1 16 16 LEU CA C 13 57.75 0.050 . 1 . . . . . 16 LEU CA . 51703 1 47 . 1 . 1 16 16 LEU N N 15 121.12 0.050 . 1 . . . . . 16 LEU N . 51703 1 48 . 1 . 1 17 17 ILE H H 1 8.522 0.005 . 1 . . . . . 17 ILE H . 51703 1 49 . 1 . 1 17 17 ILE C C 13 178.09 0.050 . 1 . . . . . 17 ILE C . 51703 1 50 . 1 . 1 17 17 ILE CA C 13 64.97 0.050 . 1 . . . . . 17 ILE CA . 51703 1 51 . 1 . 1 17 17 ILE N N 15 118.88 0.050 . 1 . . . . . 17 ILE N . 51703 1 52 . 1 . 1 18 18 SER H H 1 8.213 0.005 . 1 . . . . . 18 SER H . 51703 1 53 . 1 . 1 18 18 SER C C 13 176.53 0.050 . 1 . . . . . 18 SER C . 51703 1 54 . 1 . 1 18 18 SER CA C 13 61.36 0.005 . 1 . . . . . 18 SER CA . 51703 1 55 . 1 . 1 18 18 SER N N 15 113.70 0.050 . 1 . . . . . 18 SER N . 51703 1 56 . 1 . 1 19 19 TRP H H 1 8.114 0.005 . 1 . . . . . 19 TRP H . 51703 1 57 . 1 . 1 19 19 TRP C C 13 178.34 0.050 . 1 . . . . . 19 TRP C . 51703 1 58 . 1 . 1 19 19 TRP CA C 13 62.14 0.050 . 1 . . . . . 19 TRP CA . 51703 1 59 . 1 . 1 19 19 TRP N N 15 123.30 0.050 . 1 . . . . . 19 TRP N . 51703 1 60 . 1 . 1 20 20 ILE H H 1 8.636 0.005 . 1 . . . . . 20 ILE H . 51703 1 61 . 1 . 1 20 20 ILE C C 13 177.73 0.050 . 1 . . . . . 20 ILE C . 51703 1 62 . 1 . 1 20 20 ILE CA C 13 65.51 0.050 . 1 . . . . . 20 ILE CA . 51703 1 63 . 1 . 1 20 20 ILE N N 15 118.42 0.050 . 1 . . . . . 20 ILE N . 51703 1 64 . 1 . 1 21 21 LYS H H 1 8.312 0.005 . 1 . . . . . 21 LYS H . 51703 1 65 . 1 . 1 21 21 LYS C C 13 179.35 0.050 . 1 . . . . . 21 LYS C . 51703 1 66 . 1 . 1 21 21 LYS CA C 13 59.66 0.050 . 1 . . . . . 21 LYS CA . 51703 1 67 . 1 . 1 21 21 LYS N N 15 117.64 0.050 . 1 . . . . . 21 LYS N . 51703 1 68 . 1 . 1 22 22 ARG H H 1 7.844 0.005 . 1 . . . . . 22 ARG H . 51703 1 69 . 1 . 1 22 22 ARG C C 13 178.74 0.050 . 1 . . . . . 22 ARG C . 51703 1 70 . 1 . 1 22 22 ARG CA C 13 58.33 0.050 . 1 . . . . . 22 ARG CA . 51703 1 71 . 1 . 1 22 22 ARG N N 15 118.34 0.050 . 1 . . . . . 22 ARG N . 51703 1 72 . 1 . 1 23 23 LYS H H 1 8.017 0.005 . 1 . . . . . 23 LYS H . 51703 1 73 . 1 . 1 23 23 LYS C C 13 179.12 0.050 . 1 . . . . . 23 LYS C . 51703 1 74 . 1 . 1 23 23 LYS CA C 13 56.06 0.050 . 1 . . . . . 23 LYS CA . 51703 1 75 . 1 . 1 23 23 LYS N N 15 119.02 0.050 . 1 . . . . . 23 LYS N . 51703 1 76 . 1 . 1 24 24 ARG H H 1 8.374 0.005 . 1 . . . . . 24 ARG H . 51703 1 77 . 1 . 1 24 24 ARG C C 13 177.47 0.050 . 1 . . . . . 24 ARG C . 51703 1 78 . 1 . 1 24 24 ARG CA C 13 57.63 0.050 . 1 . . . . . 24 ARG CA . 51703 1 79 . 1 . 1 24 24 ARG N N 15 119.32 0.050 . 1 . . . . . 24 ARG N . 51703 1 80 . 1 . 1 25 25 GLN H H 1 7.829 0.005 . 1 . . . . . 25 GLN H . 51703 1 81 . 1 . 1 25 25 GLN C C 13 176.51 0.050 . 1 . . . . . 25 GLN C . 51703 1 82 . 1 . 1 25 25 GLN CA C 13 56.39 0.050 . 1 . . . . . 25 GLN CA . 51703 1 83 . 1 . 1 25 25 GLN N N 15 119.02 0.050 . 1 . . . . . 25 GLN N . 51703 1 84 . 1 . 1 26 26 GLN H H 1 7.991 0.005 . 1 . . . . . 26 GLN H . 51703 1 85 . 1 . 1 26 26 GLN CA C 13 55.70 0.050 . 1 . . . . . 26 GLN CA . 51703 1 86 . 1 . 1 26 26 GLN N N 15 119.88 0.050 . 1 . . . . . 26 GLN N . 51703 1 stop_ save_ save_assigned_chemical_shifts_2 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_2 _Assigned_chem_shift_list.Entry_ID 51703 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Name 'melittin monomer' _Assigned_chem_shift_list.Sample_condition_list_ID 3 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_3 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err 0.005 _Assigned_chem_shift_list.Chem_shift_13C_err 0.050 _Assigned_chem_shift_list.Chem_shift_15N_err 0.050 _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 3 '3D HNCA' . . . 51703 2 4 '3D HNCO' . . . 51703 2 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_1 . . 51703 2 2 $software_2 . . 51703 2 3 $software_3 . . 51703 2 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 1 1 GLY C C 13 170.51 0.050 . 1 . . . . . 1 GLY C . 51703 2 2 . 1 . 1 1 1 GLY CA C 13 43.23 0.050 . 1 . . . . . 1 GLY CA . 51703 2 3 . 1 . 1 2 2 ILE H H 1 8.523 0.005 . 1 . . . . . 2 ILE H . 51703 2 4 . 1 . 1 2 2 ILE C C 13 176.83 0.050 . 1 . . . . . 2 ILE C . 51703 2 5 . 1 . 1 2 2 ILE CA C 13 61.50 0.050 . 1 . . . . . 2 ILE CA . 51703 2 6 . 1 . 1 2 2 ILE N N 15 119.81 0.050 . 1 . . . . . 2 ILE N . 51703 2 7 . 1 . 1 3 3 GLY H H 1 8.578 0.005 . 1 . . . . . 3 GLY H . 51703 2 8 . 1 . 1 3 3 GLY C C 13 173.60 0.050 . 1 . . . . . 3 GLY C . 51703 2 9 . 1 . 1 3 3 GLY CA C 13 45.02 0.050 . 1 . . . . . 3 GLY CA . 51703 2 10 . 1 . 1 3 3 GLY N N 15 112.75 0.050 . 1 . . . . . 3 GLY N . 51703 2 11 . 1 . 1 4 4 ALA H H 1 8.188 0.005 . 1 . . . . . 4 ALA H . 51703 2 12 . 1 . 1 4 4 ALA C C 13 177.73 0.050 . 1 . . . . . 4 ALA C . 51703 2 13 . 1 . 1 4 4 ALA CA C 13 52.34 0.050 . 1 . . . . . 4 ALA CA . 51703 2 14 . 1 . 1 4 4 ALA N N 15 124.36 0.050 . 1 . . . . . 4 ALA N . 51703 2 15 . 1 . 1 5 5 VAL H H 1 8.219 0.005 . 1 . . . . . 5 VAL H . 51703 2 16 . 1 . 1 5 5 VAL C C 13 176.11 0.050 . 1 . . . . . 5 VAL C . 51703 2 17 . 1 . 1 5 5 VAL CA C 13 62.29 0.050 . 1 . . . . . 5 VAL CA . 51703 2 18 . 1 . 1 5 5 VAL N N 15 120.67 0.050 . 1 . . . . . 5 VAL N . 51703 2 19 . 1 . 1 6 6 LEU H H 1 8.380 0.005 . 1 . . . . . 6 LEU H . 51703 2 20 . 1 . 1 6 6 LEU C C 13 176.98 0.050 . 1 . . . . . 6 LEU C . 51703 2 21 . 1 . 1 6 6 LEU CA C 13 55.03 0.050 . 1 . . . . . 6 LEU CA . 51703 2 22 . 1 . 1 6 6 LEU N N 15 126.99 0.050 . 1 . . . . . 6 LEU N . 51703 2 23 . 1 . 1 7 7 LYS H H 1 8.378 0.005 . 1 . . . . . 7 LYS H . 51703 2 24 . 1 . 1 7 7 LYS C C 13 176.16 0.050 . 1 . . . . . 7 LYS C . 51703 2 25 . 1 . 1 7 7 LYS CA C 13 56.14 0.050 . 1 . . . . . 7 LYS CA . 51703 2 26 . 1 . 1 7 7 LYS N N 15 123.87 0.050 . 1 . . . . . 7 LYS N . 51703 2 27 . 1 . 1 8 8 VAL H H 1 8.236 0.005 . 1 . . . . . 8 VAL H . 51703 2 28 . 1 . 1 8 8 VAL C C 13 175.95 0.050 . 1 . . . . . 8 VAL C . 51703 2 29 . 1 . 1 8 8 VAL CA C 13 62.23 0.050 . 1 . . . . . 8 VAL CA . 51703 2 30 . 1 . 1 8 8 VAL N N 15 123.00 0.050 . 1 . . . . . 8 VAL N . 51703 2 31 . 1 . 1 9 9 LEU H H 1 8.486 0.005 . 1 . . . . . 9 LEU H . 51703 2 32 . 1 . 1 9 9 LEU C C 13 177.56 0.050 . 1 . . . . . 9 LEU C . 51703 2 33 . 1 . 1 9 9 LEU CA C 13 55.05 0.050 . 1 . . . . . 9 LEU CA . 51703 2 34 . 1 . 1 9 9 LEU N N 15 126.82 0.050 . 1 . . . . . 9 LEU N . 51703 2 35 . 1 . 1 10 10 THR H H 1 8.285 0.005 . 1 . . . . . 10 THR H . 51703 2 36 . 1 . 1 10 10 THR C C 13 174.60 0.050 . 1 . . . . . 10 THR C . 51703 2 37 . 1 . 1 10 10 THR CA C 13 61.78 0.050 . 1 . . . . . 10 THR CA . 51703 2 38 . 1 . 1 10 10 THR N N 15 115.72 0.050 . 1 . . . . . 10 THR N . 51703 2 39 . 1 . 1 11 11 THR H H 1 8.117 0.005 . 1 . . . . . 11 THR H . 51703 2 40 . 1 . 1 11 11 THR C C 13 174.89 0.050 . 1 . . . . . 11 THR C . 51703 2 41 . 1 . 1 11 11 THR CA C 13 61.77 0.050 . 1 . . . . . 11 THR CA . 51703 2 42 . 1 . 1 11 11 THR N N 15 115.71 0.050 . 1 . . . . . 11 THR N . 51703 2 43 . 1 . 1 12 12 GLY H H 1 8.409 0.005 . 1 . . . . . 12 GLY H . 51703 2 44 . 1 . 1 12 12 GLY C C 13 173.67 0.050 . 1 . . . . . 12 GLY C . 51703 2 45 . 1 . 1 12 12 GLY CA C 13 45.06 0.050 . 1 . . . . . 12 GLY CA . 51703 2 46 . 1 . 1 12 12 GLY N N 15 110.82 0.050 . 1 . . . . . 12 GLY N . 51703 2 47 . 1 . 1 13 13 LEU H H 1 8.161 0.005 . 1 . . . . . 13 LEU H . 51703 2 48 . 1 . 1 13 13 LEU CA C 13 53.57 0.050 . 1 . . . . . 13 LEU CA . 51703 2 49 . 1 . 1 13 13 LEU N N 15 123.14 0.050 . 1 . . . . . 13 LEU N . 51703 2 50 . 1 . 1 14 14 PRO C C 13 176.86 0.050 . 1 . . . . . 14 PRO C . 51703 2 51 . 1 . 1 14 14 PRO CA C 13 63.32 0.050 . 1 . . . . . 14 PRO CA . 51703 2 52 . 1 . 1 15 15 ALA H H 1 8.328 0.005 . 1 . . . . . 15 ALA H . 51703 2 53 . 1 . 1 15 15 ALA C C 13 177.93 0.050 . 1 . . . . . 15 ALA C . 51703 2 54 . 1 . 1 15 15 ALA CA C 13 52.61 0.050 . 1 . . . . . 15 ALA CA . 51703 2 55 . 1 . 1 15 15 ALA N N 15 123.76 0.050 . 1 . . . . . 15 ALA N . 51703 2 56 . 1 . 1 16 16 LEU H H 1 8.169 0.005 . 1 . . . . . 16 LEU H . 51703 2 57 . 1 . 1 16 16 LEU C C 13 177.49 0.050 . 1 . . . . . 16 LEU C . 51703 2 58 . 1 . 1 16 16 LEU CA C 13 55.44 0.050 . 1 . . . . . 16 LEU CA . 51703 2 59 . 1 . 1 16 16 LEU N N 15 121.74 0.050 . 1 . . . . . 16 LEU N . 51703 2 60 . 1 . 1 17 17 ILE H H 1 8.139 0.005 . 1 . . . . . 17 ILE H . 51703 2 61 . 1 . 1 17 17 ILE C C 13 176.54 0.050 . 1 . . . . . 17 ILE C . 51703 2 62 . 1 . 1 17 17 ILE CA C 13 61.37 0.050 . 1 . . . . . 17 ILE CA . 51703 2 63 . 1 . 1 17 17 ILE N N 15 122.04 0.050 . 1 . . . . . 17 ILE N . 51703 2 64 . 1 . 1 18 18 SER H H 1 8.275 0.005 . 1 . . . . . 18 SER H . 51703 2 65 . 1 . 1 18 18 SER C C 13 174.61 0.050 . 1 . . . . . 18 SER C . 51703 2 66 . 1 . 1 18 18 SER CA C 13 58.67 0.005 . 1 . . . . . 18 SER CA . 51703 2 67 . 1 . 1 18 18 SER N N 15 119.15 0.050 . 1 . . . . . 18 SER N . 51703 2 68 . 1 . 1 19 19 TRP H H 1 8.148 0.005 . 1 . . . . . 19 TRP H . 51703 2 69 . 1 . 1 19 19 TRP C C 13 176.53 0.050 . 1 . . . . . 19 TRP C . 51703 2 70 . 1 . 1 19 19 TRP CA C 13 58.22 0.050 . 1 . . . . . 19 TRP CA . 51703 2 71 . 1 . 1 19 19 TRP N N 15 123.51 0.050 . 1 . . . . . 19 TRP N . 51703 2 72 . 1 . 1 20 20 ILE H H 1 7.892 0.005 . 1 . . . . . 20 ILE H . 51703 2 73 . 1 . 1 20 20 ILE C C 13 176.32 0.050 . 1 . . . . . 20 ILE C . 51703 2 74 . 1 . 1 20 20 ILE CA C 13 61.87 0.050 . 1 . . . . . 20 ILE CA . 51703 2 75 . 1 . 1 20 20 ILE N N 15 121.96 0.050 . 1 . . . . . 20 ILE N . 51703 2 76 . 1 . 1 21 21 LYS H H 1 8.061 0.005 . 1 . . . . . 21 LYS H . 51703 2 77 . 1 . 1 21 21 LYS C C 13 176.82 0.050 . 1 . . . . . 21 LYS C . 51703 2 78 . 1 . 1 21 21 LYS CA C 13 56.91 0.050 . 1 . . . . . 21 LYS CA . 51703 2 79 . 1 . 1 21 21 LYS N N 15 123.98 0.050 . 1 . . . . . 21 LYS N . 51703 2 80 . 1 . 1 22 22 ARG H H 1 8.121 0.005 . 1 . . . . . 22 ARG H . 51703 2 81 . 1 . 1 22 22 ARG C C 13 176.51 0.050 . 1 . . . . . 22 ARG C . 51703 2 82 . 1 . 1 22 22 ARG CA C 13 56.51 0.050 . 1 . . . . . 22 ARG CA . 51703 2 83 . 1 . 1 22 22 ARG N N 15 123.98 0.050 . 1 . . . . . 22 ARG N . 51703 2 84 . 1 . 1 23 23 LYS H H 1 8.271 0.005 . 1 . . . . . 23 LYS H . 51703 2 85 . 1 . 1 23 23 LYS C C 13 176.89 0.050 . 1 . . . . . 23 LYS C . 51703 2 86 . 1 . 1 23 23 LYS CA C 13 56.65 0.050 . 1 . . . . . 23 LYS CA . 51703 2 87 . 1 . 1 23 23 LYS N N 15 122.59 0.050 . 1 . . . . . 23 LYS N . 51703 2 88 . 1 . 1 24 24 ARG H H 1 8.330 0.005 . 1 . . . . . 24 ARG H . 51703 2 89 . 1 . 1 24 24 ARG C C 13 176.49 0.050 . 1 . . . . . 24 ARG C . 51703 2 90 . 1 . 1 24 24 ARG CA C 13 56.45 0.050 . 1 . . . . . 24 ARG CA . 51703 2 91 . 1 . 1 24 24 ARG N N 15 122.38 0.050 . 1 . . . . . 24 ARG N . 51703 2 92 . 1 . 1 25 25 GLN H H 1 8.416 0.005 . 1 . . . . . 25 GLN H . 51703 2 93 . 1 . 1 25 25 GLN C C 13 175.92 0.050 . 1 . . . . . 25 GLN C . 51703 2 94 . 1 . 1 25 25 GLN CA C 13 56.00 0.050 . 1 . . . . . 25 GLN CA . 51703 2 95 . 1 . 1 25 25 GLN N N 15 121.77 0.050 . 1 . . . . . 25 GLN N . 51703 2 96 . 1 . 1 26 26 GLN H H 1 8.416 0.005 . 1 . . . . . 26 GLN H . 51703 2 97 . 1 . 1 26 26 GLN CA C 13 55.85 0.050 . 1 . . . . . 26 GLN CA . 51703 2 98 . 1 . 1 26 26 GLN N N 15 122.19 0.050 . 1 . . . . . 26 GLN N . 51703 2 stop_ save_ ################################ # Residual dipolar couplings # ################################ save_RDCs_1 _RDC_list.Sf_category RDCs _RDC_list.Sf_framecode RDCs_1 _RDC_list.Entry_ID 51703 _RDC_list.ID 1 _RDC_list.Name RDCs _RDC_list.Sample_condition_list_ID 2 _RDC_list.Sample_condition_list_label $sample_conditions_2 _RDC_list.Spectrometer_frequency_1H 800 _RDC_list.Bond_length_usage_flag . _RDC_list.Dipolar_constraint_calib_method . _RDC_list.Mol_align_tensor_axial_sym_mol . _RDC_list.Mol_align_tensor_rhombic_mol . _RDC_list.General_order_param_int_motions . _RDC_list.Assumed_H_N_bond_length . _RDC_list.Assumed_H_C_bond_length . _RDC_list.Assumed_C_N_bond_length . _RDC_list.Details . _RDC_list.Text_data_format . _RDC_list.Text_data . loop_ _RDC_experiment.Experiment_ID _RDC_experiment.Experiment_name _RDC_experiment.Sample_ID _RDC_experiment.Sample_label _RDC_experiment.Sample_state _RDC_experiment.Entry_ID _RDC_experiment.RDC_list_ID 5 '2D 1H-15N ARTSY' . . . 51703 1 6 '2D 1H-15N ARTSY' . . . 51703 1 stop_ loop_ _RDC.ID _RDC.RDC_code _RDC.Assembly_atom_ID_1 _RDC.Entity_assembly_ID_1 _RDC.Entity_ID_1 _RDC.Comp_index_ID_1 _RDC.Seq_ID_1 _RDC.Comp_ID_1 _RDC.Atom_ID_1 _RDC.Atom_type_1 _RDC.Atom_isotope_number_1 _RDC.Ambiguity_code_1 _RDC.Assembly_atom_ID_2 _RDC.Entity_assembly_ID_2 _RDC.Entity_ID_2 _RDC.Comp_index_ID_2 _RDC.Seq_ID_2 _RDC.Comp_ID_2 _RDC.Atom_ID_2 _RDC.Atom_type_2 _RDC.Atom_isotope_number_2 _RDC.Ambiguity_code_2 _RDC.Val _RDC.Val_min _RDC.Val_max _RDC.Val_err _RDC.Val_bond_length _RDC.Resonance_ID_1 _RDC.Resonance_ID_2 _RDC.Auth_entity_assembly_ID_1 _RDC.Auth_seq_ID_1 _RDC.Auth_comp_ID_1 _RDC.Auth_atom_ID_1 _RDC.Auth_entity_assembly_ID_2 _RDC.Auth_seq_ID_2 _RDC.Auth_comp_ID_2 _RDC.Auth_atom_ID_2 _RDC.Entry_ID _RDC.RDC_list_ID 1 DNH . 1 1 3 3 GLY HN H 1 . . 1 1 3 3 GLY N N 15 . 3.34 . . 1.12 . . . . . . . . . . . 51703 1 2 DNH . 1 1 4 4 ALA HN H 1 . . 1 1 4 4 ALA N N 15 . 0.70 . . 1.13 . . . . . . . . . . . 51703 1 3 DNH . 1 1 5 5 VAL HN H 1 . . 1 1 5 5 VAL N N 15 . 11.92 . . 0.22 . . . . . . . . . . . 51703 1 4 DNH . 1 1 6 6 LEU HN H 1 . . 1 1 6 6 LEU N N 15 . 9.20 . . 0.17 . . . . . . . . . . . 51703 1 5 DNH . 1 1 7 7 LYS HN H 1 . . 1 1 7 7 LYS N N 15 . -0.23 . . 0.23 . . . . . . . . . . . 51703 1 6 DNH . 1 1 8 8 VAL HN H 1 . . 1 1 8 8 VAL N N 15 . 3.00 . . 0.22 . . . . . . . . . . . 51703 1 7 DNH . 1 1 9 9 LEU HN H 1 . . 1 1 9 9 LEU N N 15 . 11.44 . . 0.39 . . . . . . . . . . . 51703 1 8 DNH . 1 1 10 10 THR HN H 1 . . 1 1 10 10 THR N N 15 . 2.07 . . 0.59 . . . . . . . . . . . 51703 1 9 DNH . 1 1 11 11 THR HN H 1 . . 1 1 11 11 THR N N 15 . -1.73 . . 0.62 . . . . . . . . . . . 51703 1 10 DNH . 1 1 12 12 GLY HN H 1 . . 1 1 12 12 GLY N N 15 . 10.47 . . 0.45 . . . . . . . . . . . 51703 1 11 DNH . 1 1 13 13 LEU HN H 1 . . 1 1 13 13 LEU N N 15 . 18.82 . . 0.81 . . . . . . . . . . . 51703 1 12 DNH . 1 1 15 15 ALA HN H 1 . . 1 1 15 15 ALA N N 15 . 8.93 . . 0.62 . . . . . . . . . . . 51703 1 13 DNH . 1 1 16 16 LEU HN H 1 . . 1 1 16 16 LEU N N 15 . 17.71 . . 0.29 . . . . . . . . . . . 51703 1 14 DNH . 1 1 17 17 ILE HN H 1 . . 1 1 17 17 ILE N N 15 . 11.89 . . 0.34 . . . . . . . . . . . 51703 1 15 DNH . 1 1 18 18 SER HN H 1 . . 1 1 18 18 SER N N 15 . 6.79 . . 0.17 . . . . . . . . . . . 51703 1 16 DNH . 1 1 19 19 TRP HN H 1 . . 1 1 19 19 TRP N N 15 . 13.68 . . 0.31 . . . . . . . . . . . 51703 1 17 DNH . 1 1 20 20 ILE HN H 1 . . 1 1 20 20 ILE N N 15 . 16.81 . . 0.55 . . . . . . . . . . . 51703 1 18 DNH . 1 1 21 21 LYS HN H 1 . . 1 1 21 21 LYS N N 15 . 9.97 . . 0.48 . . . . . . . . . . . 51703 1 19 DNH . 1 1 22 22 ARG HN H 1 . . 1 1 22 22 ARG N N 15 . 6.86 . . 0.32 . . . . . . . . . . . 51703 1 20 DNH . 1 1 23 23 LYS HN H 1 . . 1 1 23 23 LYS N N 15 . 14.88 . . 0.35 . . . . . . . . . . . 51703 1 21 DNH . 1 1 24 24 ARG HN H 1 . . 1 1 24 24 ARG N N 15 . 9.73 . . 0.48 . . . . . . . . . . . 51703 1 22 DNH . 1 1 25 25 GLN HN H 1 . . 1 1 25 25 GLN N N 15 . -1.13 . . 0.29 . . . . . . . . . . . 51703 1 23 DNH . 1 1 26 26 GLN HN H 1 . . 1 1 26 26 GLN N N 15 . 5.10 . . 0.44 . . . . . . . . . . . 51703 1 stop_ save_ save_RDCs_2 _RDC_list.Sf_category RDCs _RDC_list.Sf_framecode RDCs_2 _RDC_list.Entry_ID 51703 _RDC_list.ID 2 _RDC_list.Name 'gel RDCs' _RDC_list.Sample_condition_list_ID 4 _RDC_list.Sample_condition_list_label $sample_conditions_4 _RDC_list.Spectrometer_frequency_1H 800 _RDC_list.Bond_length_usage_flag . _RDC_list.Dipolar_constraint_calib_method . _RDC_list.Mol_align_tensor_axial_sym_mol . _RDC_list.Mol_align_tensor_rhombic_mol . _RDC_list.General_order_param_int_motions . _RDC_list.Assumed_H_N_bond_length . _RDC_list.Assumed_H_C_bond_length . _RDC_list.Assumed_C_N_bond_length . _RDC_list.Details . _RDC_list.Text_data_format . _RDC_list.Text_data . loop_ _RDC_experiment.Experiment_ID _RDC_experiment.Experiment_name _RDC_experiment.Sample_ID _RDC_experiment.Sample_label _RDC_experiment.Sample_state _RDC_experiment.Entry_ID _RDC_experiment.RDC_list_ID 6 '2D 1H-15N ARTSY' . . . 51703 2 7 '2D 1H-15N ARTSY' . . . 51703 2 stop_ loop_ _RDC.ID _RDC.RDC_code _RDC.Assembly_atom_ID_1 _RDC.Entity_assembly_ID_1 _RDC.Entity_ID_1 _RDC.Comp_index_ID_1 _RDC.Seq_ID_1 _RDC.Comp_ID_1 _RDC.Atom_ID_1 _RDC.Atom_type_1 _RDC.Atom_isotope_number_1 _RDC.Ambiguity_code_1 _RDC.Assembly_atom_ID_2 _RDC.Entity_assembly_ID_2 _RDC.Entity_ID_2 _RDC.Comp_index_ID_2 _RDC.Seq_ID_2 _RDC.Comp_ID_2 _RDC.Atom_ID_2 _RDC.Atom_type_2 _RDC.Atom_isotope_number_2 _RDC.Ambiguity_code_2 _RDC.Val _RDC.Val_min _RDC.Val_max _RDC.Val_err _RDC.Val_bond_length _RDC.Resonance_ID_1 _RDC.Resonance_ID_2 _RDC.Auth_entity_assembly_ID_1 _RDC.Auth_seq_ID_1 _RDC.Auth_comp_ID_1 _RDC.Auth_atom_ID_1 _RDC.Auth_entity_assembly_ID_2 _RDC.Auth_seq_ID_2 _RDC.Auth_comp_ID_2 _RDC.Auth_atom_ID_2 _RDC.Entry_ID _RDC.RDC_list_ID 1 DNH . 1 1 4 4 ALA HN H 1 . . 1 1 4 4 ALA N N 15 . -0.82 . . 1.25 . . . . . . . . . . . 51703 2 2 DNH . 1 1 5 5 VAL HN H 1 . . 1 1 5 5 VAL N N 15 . 8.76 . . 0.49 . . . . . . . . . . . 51703 2 3 DNH . 1 1 6 6 LEU HN H 1 . . 1 1 6 6 LEU N N 15 . 7.96 . . 0.30 . . . . . . . . . . . 51703 2 4 DNH . 1 1 7 7 LYS HN H 1 . . 1 1 7 7 LYS N N 15 . 1.14 . . 0.42 . . . . . . . . . . . 51703 2 5 DNH . 1 1 8 8 VAL HN H 1 . . 1 1 8 8 VAL N N 15 . 1.09 . . 0.40 . . . . . . . . . . . 51703 2 6 DNH . 1 1 9 9 LEU HN H 1 . . 1 1 9 9 LEU N N 15 . 8.28 . . 0.60 . . . . . . . . . . . 51703 2 7 DNH . 1 1 10 10 THR HN H 1 . . 1 1 10 10 THR N N 15 . 3.77 . . 0.72 . . . . . . . . . . . 51703 2 8 DNH . 1 1 11 11 THR HN H 1 . . 1 1 11 11 THR N N 15 . -3.31 . . 0.80 . . . . . . . . . . . 51703 2 9 DNH . 1 1 12 12 GLY HN H 1 . . 1 1 12 12 GLY N N 15 . 7.08 . . 0.33 . . . . . . . . . . . 51703 2 10 DNH . 1 1 13 13 LEU HN H 1 . . 1 1 13 13 LEU N N 15 . 12.73 . . 0.48 . . . . . . . . . . . 51703 2 11 DNH . 1 1 15 15 ALA HN H 1 . . 1 1 15 15 ALA N N 15 . 8.06 . . 0.71 . . . . . . . . . . . 51703 2 12 DNH . 1 1 16 16 LEU HN H 1 . . 1 1 16 16 LEU N N 15 . 12.35 . . 0.21 . . . . . . . . . . . 51703 2 13 DNH . 1 1 17 17 ILE HN H 1 . . 1 1 17 17 ILE N N 15 . 8.79 . . 0.53 . . . . . . . . . . . 51703 2 14 DNH . 1 1 18 18 SER HN H 1 . . 1 1 18 18 SER N N 15 . 7.04 . . 0.27 . . . . . . . . . . . 51703 2 15 DNH . 1 1 19 19 TRP HN H 1 . . 1 1 19 19 TRP N N 15 . 9.78 . . 0.21 . . . . . . . . . . . 51703 2 16 DNH . 1 1 20 20 ILE HN H 1 . . 1 1 20 20 ILE N N 15 . 11.33 . . 0.74 . . . . . . . . . . . 51703 2 17 DNH . 1 1 21 21 LYS HN H 1 . . 1 1 21 21 LYS N N 15 . 9.46 . . 0.73 . . . . . . . . . . . 51703 2 18 DNH . 1 1 22 22 ARG HN H 1 . . 1 1 22 22 ARG N N 15 . 5.74 . . 0.48 . . . . . . . . . . . 51703 2 19 DNH . 1 1 23 23 LYS HN H 1 . . 1 1 23 23 LYS N N 15 . 10.42 . . 0.63 . . . . . . . . . . . 51703 2 20 DNH . 1 1 24 24 ARG HN H 1 . . 1 1 24 24 ARG N N 15 . 7.11 . . 0.53 . . . . . . . . . . . 51703 2 21 DNH . 1 1 25 25 GLN HN H 1 . . 1 1 25 25 GLN N N 15 . 3.67 . . 0.59 . . . . . . . . . . . 51703 2 22 DNH . 1 1 26 26 GLN HN H 1 . . 1 1 26 26 GLN N N 15 . 3.92 . . 0.66 . . . . . . . . . . . 51703 2 stop_ save_