data_31111 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 31111 _Entry.Title ; Chickpea (Cicer arientinum) nodule-specific cysteine-rich peptide NCR13: Solution NMR structure of the isomer with C4:C23, C15:C30, and C10:C28 disulfide bonds ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2023-10-16 _Entry.Accession_date 2023-10-16 _Entry.Last_release_date 2023-10-24 _Entry.Original_release_date 2023-10-24 _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 NMR' _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 . _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 G. Buchko G. W. . . 31111 2 M. Zhou M. . . . 31111 3 D. Shah D. M. . . 31111 4 S. Velivelli S. L.S. . . 31111 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'ANTIFUNGAL PROTEIN' . 31111 'ANTIMICROBIAL PROTEIN' . 31111 DISULFIDE-RICH . 31111 ENDOSYMBIOTIC . 31111 'NCR peptide' . 31111 'antifunal activity' . 31111 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 31111 spectral_peak_list 1 31111 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 87 31111 '15N chemical shifts' 31 31111 '1H chemical shifts' 203 31111 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 . . 2023-10-29 . original BMRB . 31111 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 8ULM 'BMRB Entry Tracking System' 31111 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 31111 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID . _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Solution NMR structures of the Chickpea (Cicer arientinum) nodule-specific cysteine-rich peptide NCR13 in two different disulfide bonding patterns ; _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev . _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD 0353 _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first . _Citation.Page_last . _Citation.Year . _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 G. Buchko G. W. . . 31111 1 2 M. Zhou M. . . . 31111 1 3 S. Velivelli S. L.S. . . 31111 1 4 D. Shah D. M. . . 31111 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 31111 _Assembly.ID 1 _Assembly.Name 'Nodule cysteine-rich protein 13' _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 . _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 unit_1 1 $entity_1 A A yes . . . . . . 31111 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_asym_ID_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_asym_ID_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 5 5 SG . 1 . 1 CYS 24 24 SG . . . . . . . . . . . . 31111 1 2 disulfide single . 1 . 1 CYS 11 11 SG . 1 . 1 CYS 29 29 SG . . . . . . . . . . . . 31111 1 3 disulfide single . 1 . 1 CYS 16 16 SG . 1 . 1 CYS 31 31 SG . . . . . . . . . . . . 31111 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 31111 _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 A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; ATKPCQSDKDCKKFACRKPK VPKCINGFCKCVR ; _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 no _Entity.Nstd_chirality . _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 33 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method man _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 3741.605 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . 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 0 ALA . 31111 1 2 1 THR . 31111 1 3 2 LYS . 31111 1 4 3 PRO . 31111 1 5 4 CYS . 31111 1 6 5 GLN . 31111 1 7 6 SER . 31111 1 8 7 ASP . 31111 1 9 8 LYS . 31111 1 10 9 ASP . 31111 1 11 10 CYS . 31111 1 12 11 LYS . 31111 1 13 12 LYS . 31111 1 14 13 PHE . 31111 1 15 14 ALA . 31111 1 16 15 CYS . 31111 1 17 16 ARG . 31111 1 18 17 LYS . 31111 1 19 18 PRO . 31111 1 20 19 LYS . 31111 1 21 20 VAL . 31111 1 22 21 PRO . 31111 1 23 22 LYS . 31111 1 24 23 CYS . 31111 1 25 24 ILE . 31111 1 26 25 ASN . 31111 1 27 26 GLY . 31111 1 28 27 PHE . 31111 1 29 28 CYS . 31111 1 30 29 LYS . 31111 1 31 30 CYS . 31111 1 32 31 VAL . 31111 1 33 32 ARG . 31111 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 . ALA 1 1 31111 1 . THR 2 2 31111 1 . LYS 3 3 31111 1 . PRO 4 4 31111 1 . CYS 5 5 31111 1 . GLN 6 6 31111 1 . SER 7 7 31111 1 . ASP 8 8 31111 1 . LYS 9 9 31111 1 . ASP 10 10 31111 1 . CYS 11 11 31111 1 . LYS 12 12 31111 1 . LYS 13 13 31111 1 . PHE 14 14 31111 1 . ALA 15 15 31111 1 . CYS 16 16 31111 1 . ARG 17 17 31111 1 . LYS 18 18 31111 1 . PRO 19 19 31111 1 . LYS 20 20 31111 1 . VAL 21 21 31111 1 . PRO 22 22 31111 1 . LYS 23 23 31111 1 . CYS 24 24 31111 1 . ILE 25 25 31111 1 . ASN 26 26 31111 1 . GLY 27 27 31111 1 . PHE 28 28 31111 1 . CYS 29 29 31111 1 . LYS 30 30 31111 1 . CYS 31 31 31111 1 . VAL 32 32 31111 1 . ARG 33 33 31111 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 31111 _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 . 3827 organism . 'Cicer arietinum' chickpea . . Eukaryota Viridiplantae Cicer arietinum . . . . . . . . . . . NCR13 . 31111 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 31111 _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' 'Komagataella pastoris' . . 4922 Komagataella pastoris . . . . . . . . . . 31111 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 31111 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '20 mM sodium acetate, 50 mM sodium chloride, 93% H2O/7% D2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '93% H2O/7% 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 'sodium acetate' 'natural abundance' . . . . . . 20 . . mM 1 . . . 31111 1 2 'sodium chloride' 'natural abundance' . . . . . . 50 . . mM 1 . . . 31111 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 31111 _Sample.ID 2 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '20 mM sodium acetate, 50 mM sodium chloride, 100% D2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '100% 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 'sodium acetate' 'natural abundance' . . . . . . 20 . . mM 1 . . . 31111 2 2 'sodium chloride' 'natural abundance' . . . . . . 50 . . mM 1 . . . 31111 2 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 31111 _Sample_condition_list.ID 1 _Sample_condition_list.Name . _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' 70 2 mM 31111 1 pH 5.3 0.1 pH 31111 1 pressure 1 . atm 31111 1 temperature 293 . K 31111 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 31111 _Software.ID 1 _Software.Type . _Software.Name Felix _Software.Version 2007 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Accelrys Software Inc.' . . 31111 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 31111 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 31111 _Software.ID 2 _Software.Type . _Software.Name CYANA _Software.Version 2.1 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 31111 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'structure calculation' . 31111 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 31111 _Software.ID 3 _Software.Type . _Software.Name CNS _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Brunger, Adams, Clore, Gros, Nilges and Read' . . 31111 3 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID refinement . 31111 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 31111 _Software.ID 4 _Software.Type . _Software.Name Poky _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Manthey, Tonelli, Clos II, Rahimi, Markley and Lee' . . 31111 4 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'peak picking' . 31111 4 stop_ save_ save_software_5 _Software.Sf_category software _Software.Sf_framecode software_5 _Software.Entry_ID 31111 _Software.ID 5 _Software.Type . _Software.Name PSVS _Software.Version 3.135 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bhattacharya and Montelione' . . 31111 5 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'data analysis' . 31111 5 stop_ save_ save_software_6 _Software.Sf_category software _Software.Sf_framecode software_6 _Software.Entry_ID 31111 _Software.ID 6 _Software.Type . _Software.Name TALOS+ _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID unknown . . 31111 6 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'data analysis' . 31111 6 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 31111 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _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 31111 _NMR_spectrometer_list.ID 1 _NMR_spectrometer_list.Name . 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_1 Varian INOVA . 600 . . . 31111 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 31111 _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 '2D 1H-15N HSQC' no . . . . . . . . . . . . 1 $sample_1 anisotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31111 1 2 '2D 1H-13C HSQC aliphatic' no . . . . . . . . . . . . 2 $sample_2 anisotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31111 1 3 '2D 1H-13C HSQC aromatic' no . . . . . . . . . . . . 2 $sample_2 anisotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31111 1 4 '2D 1H-1H NOESY' no . . . . . . . . . . . . 2 $sample_2 anisotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31111 1 5 '2D 1H-1H TOCSY' no . . . . . . . . . . . . 2 $sample_2 anisotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31111 1 6 '2D 1H-15N HSQC' no . . . . . . . . . . . . 2 $sample_2 anisotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31111 1 7 '2D 1H-1H TOCSY' no . . . . . . . . . . . . 1 $sample_1 anisotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31111 1 8 '2D 1H-1H NOESY' no . . . . . . . . . . . . 1 $sample_1 anisotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31111 1 9 '3D 1H-15N TOCSY' no . . . . . . . . . . . . 1 $sample_1 anisotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31111 1 10 '3D 1H-13C NOESY' no . . . . . . . . . . . . 1 $sample_1 anisotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31111 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 31111 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name . _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 0.000 internal indirect 0.251449530 . . . . . 31111 1 H 1 DSS 'methyl protons' . . . . ppm 0.000 internal direct 1.0 . . . . . 31111 1 N 15 DSS 'methyl protons' . . . . ppm 0.000 internal indirect 0.101329118 . . . . . 31111 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 31111 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _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 . _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-15N HSQC' . . . 31111 1 2 '2D 1H-13C HSQC aliphatic' . . . 31111 1 3 '2D 1H-13C HSQC aromatic' . . . 31111 1 4 '2D 1H-1H NOESY' . . . 31111 1 5 '2D 1H-1H TOCSY' . . . 31111 1 6 '2D 1H-15N HSQC' . . . 31111 1 7 '2D 1H-1H TOCSY' . . . 31111 1 8 '2D 1H-1H NOESY' . . . 31111 1 9 '3D 1H-15N TOCSY' . . . 31111 1 10 '3D 1H-13C NOESY' . . . 31111 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 1 1 ALA HA H 1 4.22 0.02 . 1 . . . . A 0 ALA HA . 31111 1 2 . 1 . 1 1 1 ALA HB1 H 1 1.55 0.02 . 1 . . . . A 0 ALA HB1 . 31111 1 3 . 1 . 1 1 1 ALA HB2 H 1 1.55 0.02 . 1 . . . . A 0 ALA HB2 . 31111 1 4 . 1 . 1 1 1 ALA HB3 H 1 1.55 0.02 . 1 . . . . A 0 ALA HB3 . 31111 1 5 . 1 . 1 1 1 ALA CA C 13 51.7 0.2 . 1 . . . . A 0 ALA CA . 31111 1 6 . 1 . 1 1 1 ALA CB C 13 19.4 0.2 . 1 . . . . A 0 ALA CB . 31111 1 7 . 1 . 1 2 2 THR H H 1 8.69 0.02 . 1 . . . . A 1 THR H . 31111 1 8 . 1 . 1 2 2 THR HA H 1 4.60 0.02 . 1 . . . . A 1 THR HA . 31111 1 9 . 1 . 1 2 2 THR HB H 1 4.15 0.02 . 1 . . . . A 1 THR HB . 31111 1 10 . 1 . 1 2 2 THR HG1 H 1 4.15 0.02 . 1 . . . . A 1 THR HG1 . 31111 1 11 . 1 . 1 2 2 THR HG21 H 1 1.18 0.02 . 1 . . . . A 1 THR HG21 . 31111 1 12 . 1 . 1 2 2 THR HG22 H 1 1.18 0.02 . 1 . . . . A 1 THR HG22 . 31111 1 13 . 1 . 1 2 2 THR HG23 H 1 1.18 0.02 . 1 . . . . A 1 THR HG23 . 31111 1 14 . 1 . 1 2 2 THR CA C 13 63.8 0.2 . 1 . . . . A 1 THR CA . 31111 1 15 . 1 . 1 2 2 THR CB C 13 69.6 0.2 . 1 . . . . A 1 THR CB . 31111 1 16 . 1 . 1 2 2 THR CG2 C 13 21.9 0.2 . 1 . . . . A 1 THR CG2 . 31111 1 17 . 1 . 1 2 2 THR N N 15 115.0 0.2 . 1 . . . . A 1 THR N . 31111 1 18 . 1 . 1 3 3 LYS H H 1 9.21 0.02 . 1 . . . . A 2 LYS H . 31111 1 19 . 1 . 1 3 3 LYS HA H 1 5.04 0.02 . 1 . . . . A 2 LYS HA . 31111 1 20 . 1 . 1 3 3 LYS HB2 H 1 1.66 0.02 . 2 . . . . A 2 LYS HB2 . 31111 1 21 . 1 . 1 3 3 LYS HB3 H 1 1.87 0.02 . 2 . . . . A 2 LYS HB3 . 31111 1 22 . 1 . 1 3 3 LYS HE2 H 1 3.10 0.02 . 2 . . . . A 2 LYS HE2 . 31111 1 23 . 1 . 1 3 3 LYS HE3 H 1 3.16 0.02 . 2 . . . . A 2 LYS HE3 . 31111 1 24 . 1 . 1 3 3 LYS CA C 13 52.9 0.2 . 1 . . . . A 2 LYS CA . 31111 1 25 . 1 . 1 3 3 LYS CB C 13 35.5 0.2 . 1 . . . . A 2 LYS CB . 31111 1 26 . 1 . 1 3 3 LYS CE C 13 42.4 0.2 . 1 . . . . A 2 LYS CE . 31111 1 27 . 1 . 1 3 3 LYS N N 15 126.1 0.2 . 1 . . . . A 2 LYS N . 31111 1 28 . 1 . 1 4 4 PRO HA H 1 4.70 0.02 . 1 . . . . A 3 PRO HA . 31111 1 29 . 1 . 1 4 4 PRO HB2 H 1 1.75 0.02 . 2 . . . . A 3 PRO HB2 . 31111 1 30 . 1 . 1 4 4 PRO HB3 H 1 2.06 0.02 . 2 . . . . A 3 PRO HB3 . 31111 1 31 . 1 . 1 4 4 PRO HG2 H 1 2.04 0.02 . 2 . . . . A 3 PRO HG2 . 31111 1 32 . 1 . 1 4 4 PRO HG3 H 1 2.04 0.02 . 2 . . . . A 3 PRO HG3 . 31111 1 33 . 1 . 1 4 4 PRO HD2 H 1 3.84 0.02 . 2 . . . . A 3 PRO HD2 . 31111 1 34 . 1 . 1 4 4 PRO HD3 H 1 3.96 0.02 . 2 . . . . A 3 PRO HD3 . 31111 1 35 . 1 . 1 4 4 PRO CA C 13 56.9 0.2 . 1 . . . . A 3 PRO CA . 31111 1 36 . 1 . 1 4 4 PRO CB C 13 32.6 0.2 . 1 . . . . A 3 PRO CB . 31111 1 37 . 1 . 1 4 4 PRO CG C 13 27.1 0.2 . 1 . . . . A 3 PRO CG . 31111 1 38 . 1 . 1 4 4 PRO CD C 13 51.3 0.2 . 1 . . . . A 3 PRO CD . 31111 1 39 . 1 . 1 5 5 CYS H H 1 8.05 0.02 . 1 . . . . A 4 CYS H . 31111 1 40 . 1 . 1 5 5 CYS HA H 1 4.70 0.02 . 1 . . . . A 4 CYS HA . 31111 1 41 . 1 . 1 5 5 CYS HB2 H 1 2.94 0.02 . 2 . . . . A 4 CYS HB2 . 31111 1 42 . 1 . 1 5 5 CYS HB3 H 1 3.17 0.02 . 2 . . . . A 4 CYS HB3 . 31111 1 43 . 1 . 1 5 5 CYS CA C 13 53.8 0.2 . 1 . . . . A 4 CYS CA . 31111 1 44 . 1 . 1 5 5 CYS CB C 13 47.4 0.2 . 1 . . . . A 4 CYS CB . 31111 1 45 . 1 . 1 5 5 CYS N N 15 114.4 0.2 . 1 . . . . A 4 CYS N . 31111 1 46 . 1 . 1 6 6 GLN H H 1 9.34 0.02 . 1 . . . . A 5 GLN H . 31111 1 47 . 1 . 1 6 6 GLN HA H 1 4.42 0.02 . 1 . . . . A 5 GLN HA . 31111 1 48 . 1 . 1 6 6 GLN HB2 H 1 1.99 0.02 . 2 . . . . A 5 GLN HB2 . 31111 1 49 . 1 . 1 6 6 GLN HB3 H 1 2.16 0.02 . 2 . . . . A 5 GLN HB3 . 31111 1 50 . 1 . 1 6 6 GLN HG2 H 1 2.32 0.02 . 2 . . . . A 5 GLN HG2 . 31111 1 51 . 1 . 1 6 6 GLN HG3 H 1 2.32 0.02 . 2 . . . . A 5 GLN HG3 . 31111 1 52 . 1 . 1 6 6 GLN HE21 H 1 7.58 0.02 . 2 . . . . A 5 GLN HE21 . 31111 1 53 . 1 . 1 6 6 GLN HE22 H 1 6.82 0.02 . 2 . . . . A 5 GLN HE22 . 31111 1 54 . 1 . 1 6 6 GLN CA C 13 55.9 0.2 . 1 . . . . A 5 GLN CA . 31111 1 55 . 1 . 1 6 6 GLN CB C 13 30.8 0.2 . 1 . . . . A 5 GLN CB . 31111 1 56 . 1 . 1 6 6 GLN CG C 13 34.2 0.2 . 1 . . . . A 5 GLN CG . 31111 1 57 . 1 . 1 6 6 GLN N N 15 117.4 0.2 . 1 . . . . A 5 GLN N . 31111 1 58 . 1 . 1 6 6 GLN NE2 N 15 112.2 0.2 . 1 . . . . A 5 GLN NE2 . 31111 1 59 . 1 . 1 7 7 SER H H 1 8.19 0.02 . 1 . . . . A 6 SER H . 31111 1 60 . 1 . 1 7 7 SER HA H 1 4.74 0.02 . 1 . . . . A 6 SER HA . 31111 1 61 . 1 . 1 7 7 SER HB2 H 1 3.89 0.02 . 2 . . . . A 6 SER HB2 . 31111 1 62 . 1 . 1 7 7 SER HB3 H 1 4.10 0.02 . 2 . . . . A 6 SER HB3 . 31111 1 63 . 1 . 1 7 7 SER CA C 13 62.0 0.2 . 1 . . . . A 6 SER CA . 31111 1 64 . 1 . 1 7 7 SER CB C 13 66.0 0.2 . 1 . . . . A 6 SER CB . 31111 1 65 . 1 . 1 7 7 SER N N 15 113.7 0.2 . 1 . . . . A 6 SER N . 31111 1 66 . 1 . 1 8 8 ASP H H 1 9.23 0.02 . 1 . . . . A 7 ASP H . 31111 1 67 . 1 . 1 8 8 ASP HA H 1 4.10 0.02 . 1 . . . . A 7 ASP HA . 31111 1 68 . 1 . 1 8 8 ASP HB2 H 1 2.70 0.02 . 2 . . . . A 7 ASP HB2 . 31111 1 69 . 1 . 1 8 8 ASP HB3 H 1 2.70 0.02 . 2 . . . . A 7 ASP HB3 . 31111 1 70 . 1 . 1 8 8 ASP CA C 13 58.6 0.2 . 1 . . . . A 7 ASP CA . 31111 1 71 . 1 . 1 8 8 ASP CB C 13 39.8 0.2 . 1 . . . . A 7 ASP CB . 31111 1 72 . 1 . 1 8 8 ASP N N 15 121.8 0.2 . 1 . . . . A 7 ASP N . 31111 1 73 . 1 . 1 9 9 LYS H H 1 8.28 0.02 . 1 . . . . A 8 LYS H . 31111 1 74 . 1 . 1 9 9 LYS HA H 1 4.07 0.02 . 1 . . . . A 8 LYS HA . 31111 1 75 . 1 . 1 9 9 LYS HB2 H 1 1.83 0.02 . 2 . . . . A 8 LYS HB2 . 31111 1 76 . 1 . 1 9 9 LYS HB3 H 1 1.83 0.02 . 2 . . . . A 8 LYS HB3 . 31111 1 77 . 1 . 1 9 9 LYS HG2 H 1 1.46 0.02 . 2 . . . . A 8 LYS HG2 . 31111 1 78 . 1 . 1 9 9 LYS HG3 H 1 1.46 0.02 . 2 . . . . A 8 LYS HG3 . 31111 1 79 . 1 . 1 9 9 LYS HE2 H 1 2.83 0.02 . 2 . . . . A 8 LYS HE2 . 31111 1 80 . 1 . 1 9 9 LYS HE3 H 1 2.83 0.02 . 2 . . . . A 8 LYS HE3 . 31111 1 81 . 1 . 1 9 9 LYS CA C 13 59.3 0.2 . 1 . . . . A 8 LYS CA . 31111 1 82 . 1 . 1 9 9 LYS CB C 13 31.5 0.2 . 1 . . . . A 8 LYS CB . 31111 1 83 . 1 . 1 9 9 LYS CE C 13 41.8 0.2 . 1 . . . . A 8 LYS CE . 31111 1 84 . 1 . 1 9 9 LYS N N 15 120.7 0.2 . 1 . . . . A 8 LYS N . 31111 1 85 . 1 . 1 10 10 ASP H H 1 7.55 0.02 . 1 . . . . A 9 ASP H . 31111 1 86 . 1 . 1 10 10 ASP HA H 1 4.58 0.02 . 1 . . . . A 9 ASP HA . 31111 1 87 . 1 . 1 10 10 ASP HB2 H 1 2.97 0.02 . 2 . . . . A 9 ASP HB2 . 31111 1 88 . 1 . 1 10 10 ASP HB3 H 1 2.97 0.02 . 2 . . . . A 9 ASP HB3 . 31111 1 89 . 1 . 1 10 10 ASP CB C 13 42.1 0.2 . 1 . . . . A 9 ASP CB . 31111 1 90 . 1 . 1 10 10 ASP N N 15 117.5 0.2 . 1 . . . . A 9 ASP N . 31111 1 91 . 1 . 1 11 11 CYS H H 1 7.85 0.02 . 1 . . . . A 10 CYS H . 31111 1 92 . 1 . 1 11 11 CYS HA H 1 4.88 0.02 . 1 . . . . A 10 CYS HA . 31111 1 93 . 1 . 1 11 11 CYS HB2 H 1 2.43 0.02 . 2 . . . . A 10 CYS HB2 . 31111 1 94 . 1 . 1 11 11 CYS HB3 H 1 3.24 0.02 . 2 . . . . A 10 CYS HB3 . 31111 1 95 . 1 . 1 11 11 CYS CA C 13 56.1 0.2 . 1 . . . . A 10 CYS CA . 31111 1 96 . 1 . 1 11 11 CYS CB C 13 38.8 0.2 . 1 . . . . A 10 CYS CB . 31111 1 97 . 1 . 1 11 11 CYS N N 15 114.5 0.2 . 1 . . . . A 10 CYS N . 31111 1 98 . 1 . 1 12 12 LYS H H 1 7.16 0.02 . 1 . . . . A 11 LYS H . 31111 1 99 . 1 . 1 12 12 LYS HA H 1 4.08 0.02 . 1 . . . . A 11 LYS HA . 31111 1 100 . 1 . 1 12 12 LYS HB2 H 1 1.90 0.02 . 2 . . . . A 11 LYS HB2 . 31111 1 101 . 1 . 1 12 12 LYS HB3 H 1 1.98 0.02 . 2 . . . . A 11 LYS HB3 . 31111 1 102 . 1 . 1 12 12 LYS HG2 H 1 1.73 0.02 . 2 . . . . A 11 LYS HG2 . 31111 1 103 . 1 . 1 12 12 LYS HG3 H 1 1.73 0.02 . 2 . . . . A 11 LYS HG3 . 31111 1 104 . 1 . 1 12 12 LYS HE2 H 1 3.23 0.02 . 2 . . . . A 11 LYS HE2 . 31111 1 105 . 1 . 1 12 12 LYS HE3 H 1 3.23 0.02 . 2 . . . . A 11 LYS HE3 . 31111 1 106 . 1 . 1 12 12 LYS CA C 13 59.5 0.2 . 1 . . . . A 11 LYS CA . 31111 1 107 . 1 . 1 12 12 LYS CB C 13 32.8 0.2 . 1 . . . . A 11 LYS CB . 31111 1 108 . 1 . 1 12 12 LYS CG C 13 27.0 0.2 . 1 . . . . A 11 LYS CG . 31111 1 109 . 1 . 1 12 12 LYS CE C 13 43.2 0.2 . 1 . . . . A 11 LYS CE . 31111 1 110 . 1 . 1 12 12 LYS N N 15 119.2 0.2 . 1 . . . . A 11 LYS N . 31111 1 111 . 1 . 1 13 13 LYS H H 1 8.57 0.02 . 1 . . . . A 12 LYS H . 31111 1 112 . 1 . 1 13 13 LYS HA H 1 4.43 0.02 . 1 . . . . A 12 LYS HA . 31111 1 113 . 1 . 1 13 13 LYS HB2 H 1 1.68 0.02 . 2 . . . . A 12 LYS HB2 . 31111 1 114 . 1 . 1 13 13 LYS HB3 H 1 2.10 0.02 . 2 . . . . A 12 LYS HB3 . 31111 1 115 . 1 . 1 13 13 LYS HG2 H 1 1.41 0.02 . 2 . . . . A 12 LYS HG2 . 31111 1 116 . 1 . 1 13 13 LYS HG3 H 1 1.41 0.02 . 2 . . . . A 12 LYS HG3 . 31111 1 117 . 1 . 1 13 13 LYS HE2 H 1 3.02 0.02 . 2 . . . . A 12 LYS HE2 . 31111 1 118 . 1 . 1 13 13 LYS HE3 H 1 3.02 0.02 . 2 . . . . A 12 LYS HE3 . 31111 1 119 . 1 . 1 13 13 LYS CA C 13 55.1 0.2 . 1 . . . . A 12 LYS CA . 31111 1 120 . 1 . 1 13 13 LYS CB C 13 31.4 0.2 . 1 . . . . A 12 LYS CB . 31111 1 121 . 1 . 1 13 13 LYS CG C 13 25.2 0.2 . 1 . . . . A 12 LYS CG . 31111 1 122 . 1 . 1 13 13 LYS CE C 13 41.6 0.2 . 1 . . . . A 12 LYS CE . 31111 1 123 . 1 . 1 13 13 LYS N N 15 115.7 0.2 . 1 . . . . A 12 LYS N . 31111 1 124 . 1 . 1 14 14 PHE H H 1 7.83 0.02 . 1 . . . . A 13 PHE H . 31111 1 125 . 1 . 1 14 14 PHE HA H 1 4.43 0.01 . 1 . . . . A 13 PHE HA . 31111 1 126 . 1 . 1 14 14 PHE HB2 H 1 2.80 0.02 . 2 . . . . A 13 PHE HB2 . 31111 1 127 . 1 . 1 14 14 PHE HB3 H 1 3.29 0.02 . 2 . . . . A 13 PHE HB3 . 31111 1 128 . 1 . 1 14 14 PHE HD1 H 1 7.13 0.02 . 3 . . . . A 13 PHE HD1 . 31111 1 129 . 1 . 1 14 14 PHE HD2 H 1 7.13 0.02 . 3 . . . . A 13 PHE HD2 . 31111 1 130 . 1 . 1 14 14 PHE HE1 H 1 7.39 0.02 . 3 . . . . A 13 PHE HE1 . 31111 1 131 . 1 . 1 14 14 PHE HE2 H 1 7.39 0.02 . 3 . . . . A 13 PHE HE2 . 31111 1 132 . 1 . 1 14 14 PHE CA C 13 58.4 0.2 . 1 . . . . A 13 PHE CA . 31111 1 133 . 1 . 1 14 14 PHE CB C 13 40.3 0.2 . 1 . . . . A 13 PHE CB . 31111 1 134 . 1 . 1 14 14 PHE N N 15 125.3 0.2 . 1 . . . . A 13 PHE N . 31111 1 135 . 1 . 1 15 15 ALA H H 1 7.82 0.02 . 1 . . . . A 14 ALA H . 31111 1 136 . 1 . 1 15 15 ALA HA H 1 4.33 0.02 . 1 . . . . A 14 ALA HA . 31111 1 137 . 1 . 1 15 15 ALA HB1 H 1 1.17 0.02 . 1 . . . . A 14 ALA HB1 . 31111 1 138 . 1 . 1 15 15 ALA HB2 H 1 1.17 0.02 . 1 . . . . A 14 ALA HB2 . 31111 1 139 . 1 . 1 15 15 ALA HB3 H 1 1.17 0.02 . 1 . . . . A 14 ALA HB3 . 31111 1 140 . 1 . 1 15 15 ALA CA C 13 53.0 0.2 . 1 . . . . A 14 ALA CA . 31111 1 141 . 1 . 1 15 15 ALA CB C 13 18.8 0.2 . 1 . . . . A 14 ALA CB . 31111 1 142 . 1 . 1 15 15 ALA N N 15 129.7 0.2 . 1 . . . . A 14 ALA N . 31111 1 143 . 1 . 1 16 16 CYS H H 1 8.17 0.02 . 1 . . . . A 15 CYS H . 31111 1 144 . 1 . 1 16 16 CYS HA H 1 4.95 0.02 . 1 . . . . A 15 CYS HA . 31111 1 145 . 1 . 1 16 16 CYS HB2 H 1 2.40 0.02 . 2 . . . . A 15 CYS HB2 . 31111 1 146 . 1 . 1 16 16 CYS HB3 H 1 2.62 0.02 . 2 . . . . A 15 CYS HB3 . 31111 1 147 . 1 . 1 16 16 CYS CA C 13 52.1 0.2 . 1 . . . . A 15 CYS CA . 31111 1 148 . 1 . 1 16 16 CYS CB C 13 41.5 0.2 . 1 . . . . A 15 CYS CB . 31111 1 149 . 1 . 1 16 16 CYS N N 15 119.0 0.2 . 1 . . . . A 15 CYS N . 31111 1 150 . 1 . 1 17 17 ARG H H 1 8.94 0.02 . 1 . . . . A 16 ARG H . 31111 1 151 . 1 . 1 17 17 ARG HA H 1 4.43 0.02 . 1 . . . . A 16 ARG HA . 31111 1 152 . 1 . 1 17 17 ARG HB2 H 1 1.73 0.02 . 2 . . . . A 16 ARG HB2 . 31111 1 153 . 1 . 1 17 17 ARG HB3 H 1 1.80 0.02 . 2 . . . . A 16 ARG HB3 . 31111 1 154 . 1 . 1 17 17 ARG HD2 H 1 3.24 0.02 . 2 . . . . A 16 ARG HD2 . 31111 1 155 . 1 . 1 17 17 ARG HD3 H 1 3.24 0.02 . 2 . . . . A 16 ARG HD3 . 31111 1 156 . 1 . 1 17 17 ARG CA C 13 55.9 0.2 . 1 . . . . A 16 ARG CA . 31111 1 157 . 1 . 1 17 17 ARG CB C 13 30.2 0.2 . 1 . . . . A 16 ARG CB . 31111 1 158 . 1 . 1 17 17 ARG CD C 13 42.9 0.2 . 1 . . . . A 16 ARG CD . 31111 1 159 . 1 . 1 17 17 ARG N N 15 124.2 0.2 . 1 . . . . A 16 ARG N . 31111 1 160 . 1 . 1 18 18 LYS H H 1 8.82 0.02 . 1 . . . . A 17 LYS H . 31111 1 161 . 1 . 1 18 18 LYS HA H 1 4.43 0.02 . 1 . . . . A 17 LYS HA . 31111 1 162 . 1 . 1 18 18 LYS HB2 H 1 1.70 0.02 . 2 . . . . A 17 LYS HB2 . 31111 1 163 . 1 . 1 18 18 LYS HB3 H 1 1.81 0.02 . 2 . . . . A 17 LYS HB3 . 31111 1 164 . 1 . 1 18 18 LYS CA C 13 55.1 0.2 . 1 . . . . A 17 LYS CA . 31111 1 165 . 1 . 1 18 18 LYS CB C 13 31.2 0.2 . 1 . . . . A 17 LYS CB . 31111 1 166 . 1 . 1 18 18 LYS N N 15 128.1 0.2 . 1 . . . . A 17 LYS N . 31111 1 167 . 1 . 1 19 19 PRO HA H 1 4.59 0.02 . 1 . . . . A 18 PRO HA . 31111 1 168 . 1 . 1 19 19 PRO HB2 H 1 2.19 0.02 . 2 . . . . A 18 PRO HB2 . 31111 1 169 . 1 . 1 19 19 PRO HB3 H 1 2.44 0.02 . 2 . . . . A 18 PRO HB3 . 31111 1 170 . 1 . 1 19 19 PRO HG2 H 1 1.59 0.02 . 2 . . . . A 18 PRO HG2 . 31111 1 171 . 1 . 1 19 19 PRO HG3 H 1 2.05 0.02 . 2 . . . . A 18 PRO HG3 . 31111 1 172 . 1 . 1 19 19 PRO HD2 H 1 3.51 0.02 . 2 . . . . A 18 PRO HD2 . 31111 1 173 . 1 . 1 19 19 PRO HD3 H 1 3.58 0.02 . 2 . . . . A 18 PRO HD3 . 31111 1 174 . 1 . 1 19 19 PRO CA C 13 61.4 0.2 . 1 . . . . A 18 PRO CA . 31111 1 175 . 1 . 1 19 19 PRO CB C 13 33.5 0.2 . 1 . . . . A 18 PRO CB . 31111 1 176 . 1 . 1 19 19 PRO CG C 13 24.4 0.2 . 1 . . . . A 18 PRO CG . 31111 1 177 . 1 . 1 19 19 PRO CD C 13 49.7 0.2 . 1 . . . . A 18 PRO CD . 31111 1 178 . 1 . 1 20 20 LYS H H 1 8.74 0.02 . 1 . . . . A 19 LYS H . 31111 1 179 . 1 . 1 20 20 LYS HA H 1 4.40 0.02 . 1 . . . . A 19 LYS HA . 31111 1 180 . 1 . 1 20 20 LYS HB2 H 1 1.53 0.02 . 2 . . . . A 19 LYS HB2 . 31111 1 181 . 1 . 1 20 20 LYS HB3 H 1 1.95 0.02 . 2 . . . . A 19 LYS HB3 . 31111 1 182 . 1 . 1 20 20 LYS HG2 H 1 1.03 0.02 . 2 . . . . A 19 LYS HG2 . 31111 1 183 . 1 . 1 20 20 LYS HG3 H 1 1.53 0.02 . 2 . . . . A 19 LYS HG3 . 31111 1 184 . 1 . 1 20 20 LYS CA C 13 58.0 0.2 . 1 . . . . A 19 LYS CA . 31111 1 185 . 1 . 1 20 20 LYS CB C 13 34.0 0.2 . 1 . . . . A 19 LYS CB . 31111 1 186 . 1 . 1 20 20 LYS CG C 13 27.1 0.2 . 1 . . . . A 19 LYS CG . 31111 1 187 . 1 . 1 20 20 LYS N N 15 125.0 0.2 . 1 . . . . A 19 LYS N . 31111 1 188 . 1 . 1 21 21 VAL H H 1 9.06 0.02 . 1 . . . . A 20 VAL H . 31111 1 189 . 1 . 1 21 21 VAL HA H 1 4.78 0.02 . 1 . . . . A 20 VAL HA . 31111 1 190 . 1 . 1 21 21 VAL HB H 1 2.19 0.02 . 1 . . . . A 20 VAL HB . 31111 1 191 . 1 . 1 21 21 VAL HG11 H 1 0.92 0.02 . 2 . . . . A 20 VAL HG11 . 31111 1 192 . 1 . 1 21 21 VAL HG12 H 1 0.92 0.02 . 2 . . . . A 20 VAL HG12 . 31111 1 193 . 1 . 1 21 21 VAL HG13 H 1 0.92 0.02 . 2 . . . . A 20 VAL HG13 . 31111 1 194 . 1 . 1 21 21 VAL HG21 H 1 0.85 0.02 . 2 . . . . A 20 VAL HG21 . 31111 1 195 . 1 . 1 21 21 VAL HG22 H 1 0.85 0.02 . 2 . . . . A 20 VAL HG22 . 31111 1 196 . 1 . 1 21 21 VAL HG23 H 1 0.85 0.02 . 2 . . . . A 20 VAL HG23 . 31111 1 197 . 1 . 1 21 21 VAL CA C 13 57.7 0.2 . 1 . . . . A 20 VAL CA . 31111 1 198 . 1 . 1 21 21 VAL CB C 13 34.1 0.2 . 1 . . . . A 20 VAL CB . 31111 1 199 . 1 . 1 21 21 VAL CG1 C 13 21.6 0.2 . 2 . . . . A 20 VAL CG1 . 31111 1 200 . 1 . 1 21 21 VAL CG2 C 13 18.5 0.2 . 2 . . . . A 20 VAL CG2 . 31111 1 201 . 1 . 1 21 21 VAL N N 15 113.1 0.2 . 1 . . . . A 20 VAL N . 31111 1 202 . 1 . 1 22 22 PRO HA H 1 5.15 0.02 . 1 . . . . A 21 PRO HA . 31111 1 203 . 1 . 1 22 22 PRO HB2 H 1 2.30 0.02 . 2 . . . . A 21 PRO HB2 . 31111 1 204 . 1 . 1 22 22 PRO HB3 H 1 2.41 0.02 . 2 . . . . A 21 PRO HB3 . 31111 1 205 . 1 . 1 22 22 PRO HG2 H 1 1.59 0.02 . 2 . . . . A 21 PRO HG2 . 31111 1 206 . 1 . 1 22 22 PRO HG3 H 1 2.02 0.02 . 2 . . . . A 21 PRO HG3 . 31111 1 207 . 1 . 1 22 22 PRO HD2 H 1 3.67 0.02 . 2 . . . . A 21 PRO HD2 . 31111 1 208 . 1 . 1 22 22 PRO HD3 H 1 3.79 0.02 . 2 . . . . A 21 PRO HD3 . 31111 1 209 . 1 . 1 22 22 PRO CA C 13 61.9 0.2 . 1 . . . . A 21 PRO CA . 31111 1 210 . 1 . 1 22 22 PRO CB C 13 28.1 0.2 . 1 . . . . A 21 PRO CB . 31111 1 211 . 1 . 1 22 22 PRO CG C 13 24.4 0.2 . 1 . . . . A 21 PRO CG . 31111 1 212 . 1 . 1 22 22 PRO CD C 13 50.5 0.2 . 1 . . . . A 21 PRO CD . 31111 1 213 . 1 . 1 23 23 LYS H H 1 9.19 0.02 . 1 . . . . A 22 LYS H . 31111 1 214 . 1 . 1 23 23 LYS HA H 1 4.35 0.02 . 1 . . . . A 22 LYS HA . 31111 1 215 . 1 . 1 23 23 LYS HB2 H 1 1.48 0.02 . 2 . . . . A 22 LYS HB2 . 31111 1 216 . 1 . 1 23 23 LYS HB3 H 1 1.75 0.02 . 2 . . . . A 22 LYS HB3 . 31111 1 217 . 1 . 1 23 23 LYS HG2 H 1 1.28 0.02 . 2 . . . . A 22 LYS HG2 . 31111 1 218 . 1 . 1 23 23 LYS HG3 H 1 1.34 0.02 . 2 . . . . A 22 LYS HG3 . 31111 1 219 . 1 . 1 23 23 LYS HE2 H 1 2.77 0.02 . 2 . . . . A 22 LYS HE2 . 31111 1 220 . 1 . 1 23 23 LYS HE3 H 1 2.77 0.02 . 2 . . . . A 22 LYS HE3 . 31111 1 221 . 1 . 1 23 23 LYS CA C 13 54.3 0.2 . 1 . . . . A 22 LYS CA . 31111 1 222 . 1 . 1 23 23 LYS CB C 13 37.8 0.2 . 1 . . . . A 22 LYS CB . 31111 1 223 . 1 . 1 23 23 LYS CG C 13 25.8 0.2 . 1 . . . . A 22 LYS CG . 31111 1 224 . 1 . 1 23 23 LYS N N 15 122.6 0.2 . 1 . . . . A 22 LYS N . 31111 1 225 . 1 . 1 24 24 CYS H H 1 9.19 0.02 . 1 . . . . A 23 CYS H . 31111 1 226 . 1 . 1 24 24 CYS HA H 1 4.65 0.02 . 1 . . . . A 23 CYS HA . 31111 1 227 . 1 . 1 24 24 CYS HB2 H 1 2.50 0.02 . 2 . . . . A 23 CYS HB2 . 31111 1 228 . 1 . 1 24 24 CYS HB3 H 1 2.77 0.02 . 2 . . . . A 23 CYS HB3 . 31111 1 229 . 1 . 1 24 24 CYS CA C 13 55.1 0.2 . 1 . . . . A 23 CYS CA . 31111 1 230 . 1 . 1 24 24 CYS CB C 13 39.1 0.2 . 1 . . . . A 23 CYS CB . 31111 1 231 . 1 . 1 24 24 CYS N N 15 120.2 0.2 . 1 . . . . A 23 CYS N . 31111 1 232 . 1 . 1 25 25 ILE H H 1 8.74 0.02 . 1 . . . . A 24 ILE H . 31111 1 233 . 1 . 1 25 25 ILE HA H 1 4.41 0.02 . 1 . . . . A 24 ILE HA . 31111 1 234 . 1 . 1 25 25 ILE HB H 1 1.90 0.02 . 1 . . . . A 24 ILE HB . 31111 1 235 . 1 . 1 25 25 ILE HG12 H 1 1.27 0.02 . 2 . . . . A 24 ILE HG12 . 31111 1 236 . 1 . 1 25 25 ILE HG13 H 1 1.27 0.02 . 2 . . . . A 24 ILE HG13 . 31111 1 237 . 1 . 1 25 25 ILE HG21 H 1 0.88 0.02 . 1 . . . . A 24 ILE HG21 . 31111 1 238 . 1 . 1 25 25 ILE HG22 H 1 0.88 0.02 . 1 . . . . A 24 ILE HG22 . 31111 1 239 . 1 . 1 25 25 ILE HG23 H 1 0.88 0.02 . 1 . . . . A 24 ILE HG23 . 31111 1 240 . 1 . 1 25 25 ILE HD11 H 1 0.77 0.02 . 1 . . . . A 24 ILE HD11 . 31111 1 241 . 1 . 1 25 25 ILE HD12 H 1 0.77 0.02 . 1 . . . . A 24 ILE HD12 . 31111 1 242 . 1 . 1 25 25 ILE HD13 H 1 0.77 0.02 . 1 . . . . A 24 ILE HD13 . 31111 1 243 . 1 . 1 25 25 ILE CA C 13 58.4 0.2 . 1 . . . . A 24 ILE CA . 31111 1 244 . 1 . 1 25 25 ILE CB C 13 38.0 0.2 . 1 . . . . A 24 ILE CB . 31111 1 245 . 1 . 1 25 25 ILE CG1 C 13 26.5 0.2 . 1 . . . . A 24 ILE CG1 . 31111 1 246 . 1 . 1 25 25 ILE CG2 C 13 16.7 0.2 . 1 . . . . A 24 ILE CG2 . 31111 1 247 . 1 . 1 25 25 ILE CD1 C 13 10.9 0.2 . 1 . . . . A 24 ILE CD1 . 31111 1 248 . 1 . 1 25 25 ILE N N 15 131.8 0.2 . 1 . . . . A 24 ILE N . 31111 1 249 . 1 . 1 26 26 ASN H H 1 9.38 0.02 . 1 . . . . A 25 ASN H . 31111 1 250 . 1 . 1 26 26 ASN HA H 1 4.39 0.02 . 1 . . . . A 25 ASN HA . 31111 1 251 . 1 . 1 26 26 ASN HB2 H 1 2.84 0.02 . 2 . . . . A 25 ASN HB2 . 31111 1 252 . 1 . 1 26 26 ASN HB3 H 1 3.16 0.02 . 2 . . . . A 25 ASN HB3 . 31111 1 253 . 1 . 1 26 26 ASN HD21 H 1 7.66 0.02 . 2 . . . . A 25 ASN HD21 . 31111 1 254 . 1 . 1 26 26 ASN HD22 H 1 6.96 0.02 . 2 . . . . A 25 ASN HD22 . 31111 1 255 . 1 . 1 26 26 ASN CA C 13 54.3 0.2 . 1 . . . . A 25 ASN CA . 31111 1 256 . 1 . 1 26 26 ASN CB C 13 37.5 0.2 . 1 . . . . A 25 ASN CB . 31111 1 257 . 1 . 1 26 26 ASN N N 15 126.2 0.2 . 1 . . . . A 25 ASN N . 31111 1 258 . 1 . 1 26 26 ASN ND2 N 15 112.2 0.2 . 1 . . . . A 25 ASN ND2 . 31111 1 259 . 1 . 1 27 27 GLY H H 1 8.00 0.02 . 1 . . . . A 26 GLY H . 31111 1 260 . 1 . 1 27 27 GLY HA2 H 1 3.66 0.02 . 2 . . . . A 26 GLY HA2 . 31111 1 261 . 1 . 1 27 27 GLY HA3 H 1 3.88 0.02 . 2 . . . . A 26 GLY HA3 . 31111 1 262 . 1 . 1 27 27 GLY CA C 13 45.3 0.2 . 1 . . . . A 26 GLY CA . 31111 1 263 . 1 . 1 27 27 GLY N N 15 101.5 0.2 . 1 . . . . A 26 GLY N . 31111 1 264 . 1 . 1 28 28 PHE H H 1 7.68 0.02 . 1 . . . . A 27 PHE H . 31111 1 265 . 1 . 1 28 28 PHE HA H 1 5.11 0.02 . 1 . . . . A 27 PHE HA . 31111 1 266 . 1 . 1 28 28 PHE HB2 H 1 2.61 0.02 . 2 . . . . A 27 PHE HB2 . 31111 1 267 . 1 . 1 28 28 PHE HB3 H 1 3.16 0.02 . 2 . . . . A 27 PHE HB3 . 31111 1 268 . 1 . 1 28 28 PHE HD1 H 1 7.14 0.02 . 3 . . . . A 27 PHE HD1 . 31111 1 269 . 1 . 1 28 28 PHE HD2 H 1 7.14 0.02 . 3 . . . . A 27 PHE HD2 . 31111 1 270 . 1 . 1 28 28 PHE HE1 H 1 7.33 0.02 . 3 . . . . A 27 PHE HE1 . 31111 1 271 . 1 . 1 28 28 PHE HE2 H 1 7.33 0.02 . 3 . . . . A 27 PHE HE2 . 31111 1 272 . 1 . 1 28 28 PHE CA C 13 57.4 0.2 . 1 . . . . A 27 PHE CA . 31111 1 273 . 1 . 1 28 28 PHE CB C 13 43.1 0.2 . 1 . . . . A 27 PHE CB . 31111 1 274 . 1 . 1 28 28 PHE N N 15 118.0 0.2 . 1 . . . . A 27 PHE N . 31111 1 275 . 1 . 1 29 29 CYS H H 1 8.63 0.02 . 1 . . . . A 28 CYS H . 31111 1 276 . 1 . 1 29 29 CYS HA H 1 4.87 0.02 . 1 . . . . A 28 CYS HA . 31111 1 277 . 1 . 1 29 29 CYS HB2 H 1 1.49 0.02 . 2 . . . . A 28 CYS HB2 . 31111 1 278 . 1 . 1 29 29 CYS HB3 H 1 1.69 0.02 . 2 . . . . A 28 CYS HB3 . 31111 1 279 . 1 . 1 29 29 CYS CA C 13 57.7 0.2 . 1 . . . . A 28 CYS CA . 31111 1 280 . 1 . 1 29 29 CYS CB C 13 37.2 0.2 . 1 . . . . A 28 CYS CB . 31111 1 281 . 1 . 1 29 29 CYS N N 15 119.6 0.2 . 1 . . . . A 28 CYS N . 31111 1 282 . 1 . 1 30 30 LYS H H 1 9.42 0.02 . 1 . . . . A 29 LYS H . 31111 1 283 . 1 . 1 30 30 LYS HA H 1 4.55 0.02 . 1 . . . . A 29 LYS HA . 31111 1 284 . 1 . 1 30 30 LYS HB2 H 1 1.72 0.02 . 2 . . . . A 29 LYS HB2 . 31111 1 285 . 1 . 1 30 30 LYS HB3 H 1 1.72 0.02 . 2 . . . . A 29 LYS HB3 . 31111 1 286 . 1 . 1 30 30 LYS HG2 H 1 1.28 0.02 . 2 . . . . A 29 LYS HG2 . 31111 1 287 . 1 . 1 30 30 LYS HG3 H 1 1.49 0.02 . 2 . . . . A 29 LYS HG3 . 31111 1 288 . 1 . 1 30 30 LYS CB C 13 37.2 0.2 . 1 . . . . A 29 LYS CB . 31111 1 289 . 1 . 1 30 30 LYS N N 15 123.4 0.2 . 1 . . . . A 29 LYS N . 31111 1 290 . 1 . 1 31 31 CYS H H 1 8.91 0.02 . 1 . . . . A 30 CYS H . 31111 1 291 . 1 . 1 31 31 CYS HA H 1 5.24 0.02 . 1 . . . . A 30 CYS HA . 31111 1 292 . 1 . 1 31 31 CYS HB2 H 1 2.74 0.02 . 2 . . . . A 30 CYS HB2 . 31111 1 293 . 1 . 1 31 31 CYS HB3 H 1 2.96 0.02 . 2 . . . . A 30 CYS HB3 . 31111 1 294 . 1 . 1 31 31 CYS CA C 13 54.5 0.2 . 1 . . . . A 30 CYS CA . 31111 1 295 . 1 . 1 31 31 CYS CB C 13 39.5 0.2 . 1 . . . . A 30 CYS CB . 31111 1 296 . 1 . 1 31 31 CYS N N 15 122.3 0.2 . 1 . . . . A 30 CYS N . 31111 1 297 . 1 . 1 32 32 VAL H H 1 9.47 0.02 . 1 . . . . A 31 VAL H . 31111 1 298 . 1 . 1 32 32 VAL HA H 1 4.73 0.02 . 1 . . . . A 31 VAL HA . 31111 1 299 . 1 . 1 32 32 VAL HB H 1 2.29 0.02 . 1 . . . . A 31 VAL HB . 31111 1 300 . 1 . 1 32 32 VAL HG11 H 1 0.88 0.02 . 2 . . . . A 31 VAL HG11 . 31111 1 301 . 1 . 1 32 32 VAL HG12 H 1 0.88 0.02 . 2 . . . . A 31 VAL HG12 . 31111 1 302 . 1 . 1 32 32 VAL HG13 H 1 0.88 0.02 . 2 . . . . A 31 VAL HG13 . 31111 1 303 . 1 . 1 32 32 VAL HG21 H 1 0.88 0.02 . 2 . . . . A 31 VAL HG21 . 31111 1 304 . 1 . 1 32 32 VAL HG22 H 1 0.88 0.02 . 2 . . . . A 31 VAL HG22 . 31111 1 305 . 1 . 1 32 32 VAL HG23 H 1 0.88 0.02 . 2 . . . . A 31 VAL HG23 . 31111 1 306 . 1 . 1 32 32 VAL CA C 13 59.9 0.2 . 1 . . . . A 31 VAL CA . 31111 1 307 . 1 . 1 32 32 VAL CB C 13 36.0 0.2 . 1 . . . . A 31 VAL CB . 31111 1 308 . 1 . 1 32 32 VAL CG1 C 13 21.9 0.2 . 2 . . . . A 31 VAL CG1 . 31111 1 309 . 1 . 1 32 32 VAL CG2 C 13 19.3 0.2 . 2 . . . . A 31 VAL CG2 . 31111 1 310 . 1 . 1 32 32 VAL N N 15 121.8 0.2 . 1 . . . . A 31 VAL N . 31111 1 311 . 1 . 1 33 33 ARG H H 1 8.15 0.02 . 1 . . . . A 32 ARG H . 31111 1 312 . 1 . 1 33 33 ARG HA H 1 4.25 0.02 . 1 . . . . A 32 ARG HA . 31111 1 313 . 1 . 1 33 33 ARG HB2 H 1 1.70 0.02 . 2 . . . . A 32 ARG HB2 . 31111 1 314 . 1 . 1 33 33 ARG HB3 H 1 1.81 0.02 . 2 . . . . A 32 ARG HB3 . 31111 1 315 . 1 . 1 33 33 ARG HG2 H 1 1.62 0.02 . 2 . . . . A 32 ARG HG2 . 31111 1 316 . 1 . 1 33 33 ARG HG3 H 1 1.69 0.02 . 2 . . . . A 32 ARG HG3 . 31111 1 317 . 1 . 1 33 33 ARG HD2 H 1 3.24 0.02 . 2 . . . . A 32 ARG HD2 . 31111 1 318 . 1 . 1 33 33 ARG HD3 H 1 3.24 0.02 . 2 . . . . A 32 ARG HD3 . 31111 1 319 . 1 . 1 33 33 ARG CA C 13 57.8 0.2 . 1 . . . . A 32 ARG CA . 31111 1 320 . 1 . 1 33 33 ARG CG C 13 27.9 0.2 . 1 . . . . A 32 ARG CG . 31111 1 321 . 1 . 1 33 33 ARG N N 15 124.7 0.2 . 1 . . . . A 32 ARG N . 31111 1 stop_ save_ ######################### # Spectral peak lists # ######################### save_spectral_peak_list_1 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_list_1 _Spectral_peak_list.Entry_ID 31111 _Spectral_peak_list.ID 1 _Spectral_peak_list.Name . _Spectral_peak_list.Sample_ID 2 _Spectral_peak_list.Sample_label $sample_2 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Chem_shift_reference_ID 1 _Spectral_peak_list.Chem_shift_reference_label $chem_shift_reference_1 _Spectral_peak_list.Experiment_ID 4 _Spectral_peak_list.Experiment_name '2D 1H-1H NOESY' _Spectral_peak_list.Experiment_class . _Spectral_peak_list.Experiment_type . _Spectral_peak_list.Number_of_spectral_dimensions 2 _Spectral_peak_list.Chemical_shift_list . _Spectral_peak_list.Assigned_chem_shift_list_ID 1 _Spectral_peak_list.Assigned_chem_shift_list_label $assigned_chemical_shifts_1 _Spectral_peak_list.Details . _Spectral_peak_list.Text_data_format text _Spectral_peak_list.Text_data ; # Number of dimensions 2 # Number of peaks 260 #FORMAT cyana3D #INAME 1 H #INAME 2 h #CYANAFORMAT Hh 1 3.304 7.126 1 U 2e+06 0 e 0 0 0 0 2 2.800 7.126 1 U 1.78e+06 0 e 0 0 0 0 3 2.431 7.126 1 U 8.96e+05 0 e 0 0 0 0 4 2.032 7.130 1 U 1.71e+05 0 e 0 0 0 0 5 1.883 7.128 1 U 3.08e+05 0 e 0 0 0 0 6 4.328 7.126 1 U 1.83e+06 0 e 0 0 0 0 7 7.375 7.126 1 U 1.08e+07 0 e 0 0 0 0 8 7.126 7.381 1 U 7.55e+06 0 e 0 0 0 0 9 1.883 7.391 1 U 1.61e+05 0 e 0 0 0 0 10 2.621 7.144 1 U 1.69e+06 0 e 0 0 0 0 11 3.160 7.145 1 U 1.7e+06 0 e 0 0 0 0 12 4.150 7.144 1 U 2.49e+05 0 e 0 0 0 0 13 5.135 7.143 1 U 2.75e+05 0 e 0 0 0 0 14 7.321 7.146 1 U 2.64e+07 0 e 0 0 0 0 15 7.143 7.331 1 U 2.39e+07 0 e 0 0 0 0 16 2.056 7.330 1 U 2.17e+05 0 e 0 0 0 0 17 5.257 5.166 1 U 3.92e+05 0 e 0 0 0 0 18 5.179 5.264 1 U 5.31e+05 0 e 0 0 0 0 19 2.757 5.264 1 U 9.67e+05 0 e 0 0 0 0 20 2.957 5.264 1 U -5.28e+05 0 e 0 0 0 0 21 3.845 5.071 1 U 2.64e+06 0 e 0 0 0 0 22 3.952 5.071 1 U 2.79e+06 0 e 0 0 0 0 23 1.888 5.070 1 U 9e+04 0 e 0 0 0 0 24 1.516 5.071 1 U 2.03e+05 0 e 0 0 0 0 25 2.029 5.172 1 U 4.02e+05 0 e 0 0 0 0 26 2.339 5.169 1 U 3.87e+05 0 e 0 0 0 0 27 2.431 5.169 1 U 1.46e+06 0 e 0 0 0 0 28 2.621 5.138 1 U 4.7e+05 0 e 0 0 0 0 29 3.173 5.136 1 U -2.7e+05 0 e 0 0 0 0 30 3.666 4.791 1 U 4.7e+06 0 e 0 0 0 0 31 3.793 4.791 1 U 3.57e+06 0 e 0 0 0 0 32 4.416 4.602 1 U 5.35e+06 0 e 0 0 0 0 33 4.151 4.608 1 U 1.44e+06 0 e 0 0 0 0 34 4.098 4.737 1 U 3.39e+06 0 e 0 0 0 0 35 3.894 4.735 1 U 1.19e+06 0 e 0 0 0 0 36 3.256 4.896 1 U -2.59e+05 0 e 0 0 0 0 37 2.808 4.896 1 U 8.37e+04 0 e 0 0 0 0 38 2.453 4.894 1 U 6.94e+04 0 e 0 0 0 0 39 2.417 4.990 1 U 8.96e+05 0 e 0 0 0 0 40 2.634 4.989 1 U -6.87e+05 0 e 0 0 0 0 41 3.180 4.763 1 U 3.27e+06 0 e 0 0 0 0 42 2.931 4.764 1 U 1.97e+06 0 e 0 0 0 0 43 2.421 4.602 1 U 1.55e+06 0 e 0 0 0 0 44 2.510 4.687 1 U 1.58e+06 0 e 0 0 0 0 45 2.788 4.684 1 U -2.08e+05 0 e 0 0 0 0 46 2.776 4.740 1 U 2.04e+05 0 e 0 0 0 0 47 2.514 4.740 1 U 6.31e+04 0 e 0 0 0 0 48 2.624 4.792 1 U 4.94e+05 0 e 0 0 0 0 49 2.416 4.792 1 U 7.25e+05 0 e 0 0 0 0 50 3.170 4.363 1 U -4.22e+06 0 e 0 0 0 0 51 3.210 4.265 1 U 6.7e+05 0 e 0 0 0 0 52 3.322 4.346 1 U 8.83e+05 0 e 0 0 0 0 53 2.705 4.373 1 U 1.19e+05 0 e 0 0 0 0 54 2.202 4.791 1 U 2.23e+06 0 e 0 0 0 0 55 1.705 4.884 1 U 2.36e+05 0 e 0 0 0 0 56 1.504 4.879 1 U -1.04e+05 0 e 0 0 0 0 57 0.945 4.791 1 U 3.06e+06 0 e 0 0 0 0 58 0.861 4.791 1 U 5.73e+05 0 e 0 0 0 0 59 0.922 4.740 1 U 3.04e+06 0 e 0 0 0 0 60 1.036 4.740 1 U 1.25e+05 0 e 0 0 0 0 61 1.766 4.722 1 U 3.13e+06 0 e 0 0 0 0 62 2.296 4.740 1 U 2.49e+06 0 e 0 0 0 0 63 2.081 4.720 1 U -1.01e+06 0 e 0 0 0 0 64 2.199 4.602 1 U 1.32e+06 0 e 0 0 0 0 65 1.815 4.602 1 U 1.15e+06 0 e 0 0 0 0 66 1.744 4.594 1 U 8.36e+05 0 e 0 0 0 0 67 1.193 4.612 1 U 1.33e+06 0 e 0 0 0 0 68 0.778 4.417 1 U 1.56e+06 0 e 0 0 0 0 69 0.900 4.428 1 U 1.01e+06 0 e 0 0 0 0 70 1.039 4.405 1 U 4.55e+05 0 e 0 0 0 0 71 1.291 4.428 1 U 4.52e+05 0 e 0 0 0 0 72 1.388 4.440 1 U 5.51e+05 0 e 0 0 0 0 73 1.528 4.402 1 U 3.13e+05 0 e 0 0 0 0 74 1.739 4.448 1 U 4.15e+06 0 e 0 0 0 0 75 1.772 4.370 1 U 6.88e+05 0 e 0 0 0 0 76 1.822 4.424 1 U 9.13e+05 0 e 0 0 0 0 77 1.932 4.423 1 U 4.37e+05 0 e 0 0 0 0 78 2.006 4.439 1 U 4.1e+06 0 e 0 0 0 0 79 2.335 4.439 1 U 5.27e+06 0 e 0 0 0 0 80 2.108 4.436 1 U -5.92e+04 0 e 0 0 0 0 81 2.164 4.439 1 U -3.04e+06 0 e 0 0 0 0 82 2.710 4.084 1 U 1.92e+06 0 e 0 0 0 0 83 2.517 4.087 1 U 1.92e+05 0 e 0 0 0 0 84 1.900 4.101 1 U -2.15e+05 0 e 0 0 0 0 85 1.996 4.104 1 U 5.67e+05 0 e 0 0 0 0 86 1.852 4.071 1 U 2e+06 0 e 0 0 0 0 87 2.047 3.964 1 U 1.27e+06 0 e 0 0 0 0 88 2.047 3.845 1 U 1.45e+06 0 e 0 0 0 0 89 2.203 3.802 1 U 1.27e+06 0 e 0 0 0 0 90 2.204 3.680 1 U 2.71e+05 0 e 0 0 0 0 91 2.345 3.679 1 U 3.53e+05 0 e 0 0 0 0 92 2.337 3.802 1 U 8.97e+05 0 e 0 0 0 0 93 2.427 3.800 1 U 8.4e+05 0 e 0 0 0 0 94 2.432 3.677 1 U 1.25e+06 0 e 0 0 0 0 95 1.625 4.264 1 U 6.88e+05 0 e 0 0 0 0 96 1.705 4.263 1 U 1.31e+06 0 e 0 0 0 0 97 1.814 4.260 1 U 2.16e+05 0 e 0 0 0 0 98 1.037 4.264 1 U 2.49e+05 0 e 0 0 0 0 99 1.297 4.369 1 U 2.18e+05 0 e 0 0 0 0 100 1.353 4.370 1 U 2.79e+05 0 e 0 0 0 0 101 1.588 4.072 1 U 1.77e+05 0 e 0 0 0 0 102 1.461 4.073 1 U 2.53e+05 0 e 0 0 0 0 103 1.589 4.105 1 U 1.81e+05 0 e 0 0 0 0 104 1.587 3.514 1 U 1.66e+05 0 e 0 0 0 0 105 2.055 3.516 1 U 5.56e+05 0 e 0 0 0 0 106 2.055 3.584 1 U 5.49e+05 0 e 0 0 0 0 107 3.899 4.111 1 U 1.16e+07 0 e 0 0 0 0 108 3.843 3.962 1 U 2.86e+06 0 e 0 0 0 0 109 3.674 3.798 1 U 7.24e+06 0 e 0 0 0 0 110 2.808 3.308 1 U 2.42e+06 0 e 0 0 0 0 111 2.450 3.270 1 U 3.59e+06 0 e 0 0 0 0 112 2.450 3.246 1 U 4.48e+06 0 e 0 0 0 0 113 2.032 3.269 1 U 6.58e+05 0 e 0 0 0 0 114 2.031 3.246 1 U 8.82e+05 0 e 0 0 0 0 115 1.739 3.245 1 U 5.2e+06 0 e 0 0 0 0 116 1.807 3.241 1 U 1.43e+06 0 e 0 0 0 0 117 1.621 3.215 1 U 1.67e+06 0 e 0 0 0 0 118 0.858 2.864 1 U 8.36e+05 0 e 0 0 0 0 119 1.288 2.866 1 U 3.12e+05 0 e 0 0 0 0 120 1.360 2.865 1 U 2.93e+05 0 e 0 0 0 0 121 1.592 2.867 1 U 6.66e+05 0 e 0 0 0 0 122 1.451 2.934 1 U 5.49e+05 0 e 0 0 0 0 123 1.039 2.939 1 U 1.23e+05 0 e 0 0 0 0 124 1.470 3.005 1 U 7.25e+05 0 e 0 0 0 0 125 1.529 2.975 1 U 3.33e+05 0 e 0 0 0 0 126 1.679 3.006 1 U 6.36e+06 0 e 0 0 0 0 127 1.718 3.045 1 U 3.76e+06 0 e 0 0 0 0 128 1.822 3.049 1 U 1.97e+06 0 e 0 0 0 0 129 2.033 2.439 1 U 4.92e+06 0 e 0 0 0 0 130 2.204 2.434 1 U 4.24e+06 0 e 0 0 0 0 131 0.896 2.301 1 U 4.31e+06 0 e 0 0 0 0 132 0.929 2.303 1 U 3.76e+06 0 e 0 0 0 0 133 0.866 2.209 1 U 2.54e+06 0 e 0 0 0 0 134 0.955 2.208 1 U 2.4e+06 0 e 0 0 0 0 135 1.679 2.115 1 U 2.91e+06 0 e 0 0 0 0 136 1.590 2.059 1 U 2.42e+06 0 e 0 0 0 0 137 1.766 2.056 1 U 3.78e+06 0 e 0 0 0 0 138 0.775 1.926 1 U 3.57e+05 0 e 0 0 0 0 139 0.779 1.777 1 U 2.54e+05 0 e 0 0 0 0 140 0.780 1.506 1 U 3.39e+05 0 e 0 0 0 0 141 0.771 1.292 1 U 8.05e+06 0 e 0 0 0 0 142 0.900 1.292 1 U 1.81e+06 0 e 0 0 0 0 143 1.002 1.298 1 U 2.37e+05 0 e 0 0 0 0 144 1.128 1.296 1 U 6.97e+05 0 e 0 0 0 0 145 1.031 1.463 1 U 4.47e+05 0 e 0 0 0 0 146 1.035 1.544 1 U 3.08e+06 0 e 0 0 0 0 147 1.029 1.661 1 U 1.54e+05 0 e 0 0 0 0 148 0.922 1.747 1 U 2.89e+05 0 e 0 0 0 0 149 1.289 1.772 1 U 1e+06 0 e 0 0 0 0 150 1.358 1.780 1 U 1.09e+06 0 e 0 0 0 0 151 1.288 1.925 1 U 1.34e+06 0 e 0 0 0 0 152 1.532 1.971 1 U 4.14e+06 0 e 0 0 0 0 153 1.682 1.899 1 U 3.67e+06 0 e 0 0 0 0 154 1.595 1.906 1 U 8.12e+05 0 e 0 0 0 0 155 1.511 1.895 1 U 7.62e+05 0 e 0 0 0 0 156 2.009 2.171 1 U 7.28e+06 0 e 0 0 0 0 157 1.903 2.001 1 U 1.83e+07 0 e 0 0 0 0 158 1.499 1.783 1 U 2.62e+06 0 e 0 0 0 0 159 1.457 1.842 1 U 4.45e+06 0 e 0 0 0 0 160 1.426 1.738 1 U 1.7e+06 0 e 0 0 0 0 161 0.903 1.926 1 U 2.65e+06 0 e 0 0 0 0 162 1.533 2.763 1 U 9.41e+04 0 e 0 0 0 0 163 2.527 2.791 1 U 7.64e+06 0 e 0 0 0 0 164 2.249 3.043 1 U 1.68e+05 0 e 0 0 0 0 165 2.243 3.011 1 U 1.8e+05 0 e 0 0 0 0 166 2.383 3.042 1 U 2.32e+05 0 e 0 0 0 0 167 2.380 3.007 1 U 2.35e+05 0 e 0 0 0 0 168 2.126 3.011 1 U 1.34e+05 0 e 0 0 0 0 169 2.129 3.039 1 U 1.34e+05 0 e 0 0 0 0 170 2.950 3.201 1 U -4.4e+05 0 e 0 0 0 0 171 2.837 3.174 1 U 4.24e+06 0 e 0 0 0 0 172 2.617 3.176 1 U 4.3e+05 0 e 0 0 0 0 173 2.519 3.201 1 U 1.35e+05 0 e 0 0 0 0 174 5.130 4.718 1 U 5.36e+05 0 e 0 0 0 0 175 2.620 7.696 1 U 4.69e+05 0 e 0 0 0 0 176 3.510 4.601 1 U 1.96e+05 0 e 0 0 0 0 177 3.570 4.603 1 U 1.44e+05 0 e 0 0 0 0 178 3.570 3.517 1 U 9.78e+06 0 e 0 0 0 0 179 3.511 3.582 1 U 1.16e+07 0 e 0 0 0 0 180 3.505 2.433 1 U 1.07e+05 0 e 0 0 0 0 181 3.571 2.432 1 U 1.17e+05 0 e 0 0 0 0 182 3.573 2.201 1 U 2.02e+05 0 e 0 0 0 0 183 3.527 2.198 1 U 1.47e+05 0 e 0 0 0 0 184 3.510 2.059 1 U 1.2e+06 0 e 0 0 0 0 185 3.571 2.067 1 U 7.78e+05 0 e 0 0 0 0 186 3.571 1.592 1 U 3.91e+05 0 e 0 0 0 0 187 3.509 1.592 1 U 7.71e+05 0 e 0 0 0 0 188 3.666 2.435 1 U 1.03e+06 0 e 0 0 0 0 189 3.793 2.441 1 U 6.18e+05 0 e 0 0 0 0 190 3.793 2.338 1 U 9.16e+05 0 e 0 0 0 0 191 3.668 2.337 1 U 2.85e+05 0 e 0 0 0 0 192 3.678 2.208 1 U 6.06e+05 0 e 0 0 0 0 193 3.795 2.209 1 U 1.45e+06 0 e 0 0 0 0 194 3.841 2.057 1 U 1.51e+06 0 e 0 0 0 0 195 3.960 2.053 1 U 1.11e+06 0 e 0 0 0 0 196 3.667 0.955 1 U 3.55e+05 0 e 0 0 0 0 197 3.794 0.956 1 U 6.07e+05 0 e 0 0 0 0 198 3.796 0.871 1 U 2.13e+05 0 e 0 0 0 0 199 3.953 1.195 1 U 1.37e+05 0 e 0 0 0 0 200 3.834 1.781 1 U 1.44e+05 0 e 0 0 0 0 201 3.833 1.839 1 U 1.41e+05 0 e 0 0 0 0 202 3.834 1.531 1 U 1.87e+05 0 e 0 0 0 0 203 3.267 2.456 1 U 5.12e+06 0 e 0 0 0 0 204 3.237 2.456 1 U 4.29e+06 0 e 0 0 0 0 205 4.428 0.785 1 U 2.18e+06 0 e 0 0 0 0 206 4.407 0.785 1 U 2.31e+06 0 e 0 0 0 0 207 4.428 0.901 1 U 2.67e+06 0 e 0 0 0 0 208 4.407 0.901 1 U 2.97e+06 0 e 0 0 0 0 209 4.409 1.046 1 U 7.69e+05 0 e 0 0 0 0 210 4.386 1.046 1 U 9.53e+05 0 e 0 0 0 0 211 4.258 1.045 1 U 3.75e+05 0 e 0 0 0 0 212 4.258 0.868 1 U 2.88e+05 0 e 0 0 0 0 213 4.428 1.296 1 U 6.12e+05 0 e 0 0 0 0 214 4.407 1.295 1 U 7.68e+05 0 e 0 0 0 0 215 4.424 1.388 1 U 4.19e+05 0 e 0 0 0 0 216 4.443 1.391 1 U 3.9e+05 0 e 0 0 0 0 217 4.410 1.540 1 U 1.67e+06 0 e 0 0 0 0 218 4.385 1.542 1 U 1.98e+06 0 e 0 0 0 0 219 4.366 1.293 1 U 6.96e+05 0 e 0 0 0 0 220 4.365 1.782 1 U 1.63e+06 0 e 0 0 0 0 221 4.406 1.823 1 U 1.62e+06 0 e 0 0 0 0 222 4.585 1.748 1 U 8.2e+05 0 e 0 0 0 0 223 4.608 1.194 1 U 7.4e+05 0 e 0 0 0 0 224 4.591 1.822 1 U 4.4e+05 0 e 0 0 0 0 225 4.258 3.215 1 U 1.58e+06 0 e 0 0 0 0 226 5.063 3.963 1 U 3.75e+05 0 e 0 0 0 0 227 5.065 3.848 1 U 3.4e+05 0 e 0 0 0 0 228 5.160 2.441 1 U 6.3e+05 0 e 0 0 0 0 229 5.171 2.042 1 U 3.17e+05 0 e 0 0 0 0 230 5.258 2.762 1 U 1.02e+06 0 e 0 0 0 0 231 5.257 1.543 1 U 5.86e+04 0 e 0 0 0 0 232 5.256 0.931 1 U 4.49e+04 0 e 0 0 0 0 233 5.257 0.901 1 U 3.2e+03 0 e 0 0 0 0 234 2.292 0.934 1 U 3.48e+06 0 e 0 0 0 0 235 2.293 0.900 1 U 3.81e+06 0 e 0 0 0 0 236 2.195 0.871 1 U 3.08e+06 0 e 0 0 0 0 237 2.191 0.956 1 U 2.75e+06 0 e 0 0 0 0 238 1.922 0.785 1 U 4.11e+05 0 e 0 0 0 0 239 1.900 0.902 1 U 2.36e+06 0 e 0 0 0 0 240 1.922 1.294 1 U 1.53e+06 0 e 0 0 0 0 241 1.778 1.301 1 U 5.24e+05 0 e 0 0 0 0 242 1.781 1.368 1 U 4.58e+05 0 e 0 0 0 0 243 1.824 1.540 1 U 1.8e+06 0 e 0 0 0 0 244 1.767 0.785 1 U 2.66e+05 0 e 0 0 0 0 245 1.765 0.900 1 U 1.6e+05 0 e 0 0 0 0 246 1.738 0.932 1 U 2.08e+05 0 e 0 0 0 0 247 1.661 0.899 1 U 3.66e+05 0 e 0 0 0 0 248 1.487 1.294 1 U 9.25e+05 0 e 0 0 0 0 249 1.460 1.048 1 U 6.72e+05 0 e 0 0 0 0 250 1.488 0.899 1 U 6.65e+05 0 e 0 0 0 0 251 1.490 0.784 1 U 1.98e+05 0 e 0 0 0 0 252 1.539 1.046 1 U 3.24e+06 0 e 0 0 0 0 253 1.576 0.899 1 U 2.96e+05 0 e 0 0 0 0 254 0.894 1.504 1 U 4.25e+04 0 e 0 0 0 0 255 4.597 2.205 1 U 1.88e+05 0 e 0 0 0 0 256 4.599 2.437 1 U 1.26e+05 0 e 0 0 0 0 257 4.430 1.712 1 U 1.24e+06 0 e 0 0 0 0 258 4.443 1.744 1 U 4.81e+06 0 e 0 0 0 0 259 3.953 1.768 1 U 1.19e+05 0 e 0 0 0 0 260 1.580 2.439 1 U 1.45e+05 0 e 0 0 0 0 ; loop_ _Spectral_dim.ID _Spectral_dim.Axis_code _Spectral_dim.Spectrometer_frequency _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Under_sampling_type _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Value_first_point _Spectral_dim.Absolute_peak_positions _Spectral_dim.Acquisition _Spectral_dim.Center_frequency_offset _Spectral_dim.Encoding_code _Spectral_dim.Encoded_reduced_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 . . H 1 H . folded 6983 Hz . . . 4.85 . . 31111 1 2 . . N 15 N . folded 6983 Hz . . . 118 . . 31111 1 stop_ save_