data_30312 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 30312 _Entry.Title ; Solution structure of the de novo mini protein gHEEE_02 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2017-06-23 _Entry.Accession_date 2017-06-23 _Entry.Last_release_date 2017-07-21 _Entry.Original_release_date 2017-07-21 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.2.0.16 _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 . _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 T. Szyperski T. . . . 30312 2 S. Pulavarti S. V.S.R.K. . . 30312 3 E. Shaw E. A. . . 30312 4 C. Bahl C. D. . . 30312 5 B. Garry B. W. . . 30312 6 D. Baker D. . . . 30312 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'De-novo design' . 30312 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 30312 spectral_peak_list 3 30312 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 181 30312 '15N chemical shifts' 46 30312 '1H chemical shifts' 284 30312 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 . . 2022-07-22 2017-06-23 update BMRB 'update entry citation' 30312 1 . . 2018-07-03 2017-06-23 original author 'original release' 30312 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 5W9F 'BMRB Entry Tracking System' 30312 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 30312 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 30152054 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Cytosolic expression, solution structures, and molecular dynamics simulation of genetically encodable disulfide-rich de novo designed peptides ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Protein Sci.' _Citation.Journal_name_full 'Protein science : a publication of the Protein Society' _Citation.Journal_volume 27 _Citation.Journal_issue 9 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1469-896X _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 1611 _Citation.Page_last 1623 _Citation.Year 2018 _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 Garry Buchko G. W. . . 30312 1 2 Surya Pulavarti . . . . 30312 1 3 Victor Ovchinnikov V. . . . 30312 1 4 Elizabeth Shaw E. A. . . 30312 1 5 Stephen Rettie S. A. . . 30312 1 6 Peter Myler P. J. . . 30312 1 7 Martin Karplus M. . . . 30312 1 8 Thomas Szyperski T. . . . 30312 1 9 David Baker D. . . . 30312 1 10 Christopher Bahl C. D. . . 30312 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 30312 _Assembly.ID 1 _Assembly.Name 'De novo mini protein gHEEE_02' _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 'not present' _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 entity_1 1 $entity_1 A A yes . . . . . . 30312 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 30312 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'De novo mini protein gHEEE_02' _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 ; SQETRKKCTEMKKKFKNCEV RCDESNHCVEVRCSDTKYTL C ; _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 41 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method man _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 4900.680 _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 1 SER . 30312 1 2 2 GLN . 30312 1 3 3 GLU . 30312 1 4 4 THR . 30312 1 5 5 ARG . 30312 1 6 6 LYS . 30312 1 7 7 LYS . 30312 1 8 8 CYS . 30312 1 9 9 THR . 30312 1 10 10 GLU . 30312 1 11 11 MET . 30312 1 12 12 LYS . 30312 1 13 13 LYS . 30312 1 14 14 LYS . 30312 1 15 15 PHE . 30312 1 16 16 LYS . 30312 1 17 17 ASN . 30312 1 18 18 CYS . 30312 1 19 19 GLU . 30312 1 20 20 VAL . 30312 1 21 21 ARG . 30312 1 22 22 CYS . 30312 1 23 23 ASP . 30312 1 24 24 GLU . 30312 1 25 25 SER . 30312 1 26 26 ASN . 30312 1 27 27 HIS . 30312 1 28 28 CYS . 30312 1 29 29 VAL . 30312 1 30 30 GLU . 30312 1 31 31 VAL . 30312 1 32 32 ARG . 30312 1 33 33 CYS . 30312 1 34 34 SER . 30312 1 35 35 ASP . 30312 1 36 36 THR . 30312 1 37 37 LYS . 30312 1 38 38 TYR . 30312 1 39 39 THR . 30312 1 40 40 LEU . 30312 1 41 41 CYS . 30312 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 . SER 1 1 30312 1 . GLN 2 2 30312 1 . GLU 3 3 30312 1 . THR 4 4 30312 1 . ARG 5 5 30312 1 . LYS 6 6 30312 1 . LYS 7 7 30312 1 . CYS 8 8 30312 1 . THR 9 9 30312 1 . GLU 10 10 30312 1 . MET 11 11 30312 1 . LYS 12 12 30312 1 . LYS 13 13 30312 1 . LYS 14 14 30312 1 . PHE 15 15 30312 1 . LYS 16 16 30312 1 . ASN 17 17 30312 1 . CYS 18 18 30312 1 . GLU 19 19 30312 1 . VAL 20 20 30312 1 . ARG 21 21 30312 1 . CYS 22 22 30312 1 . ASP 23 23 30312 1 . GLU 24 24 30312 1 . SER 25 25 30312 1 . ASN 26 26 30312 1 . HIS 27 27 30312 1 . CYS 28 28 30312 1 . VAL 29 29 30312 1 . GLU 30 30 30312 1 . VAL 31 31 30312 1 . ARG 32 32 30312 1 . CYS 33 33 30312 1 . SER 34 34 30312 1 . ASP 35 35 30312 1 . THR 36 36 30312 1 . LYS 37 37 30312 1 . TYR 38 38 30312 1 . THR 39 39 30312 1 . LEU 40 40 30312 1 . CYS 41 41 30312 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 30312 _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 . 32630 . . 'synthetic construct' . . . . . . . . . . . . . . . . . . . . 30312 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 30312 _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' . . 562 Escherichia coli . . . pCD . . pCDB367 . . . 30312 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 30312 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '1 mM [U-13C;15N] gHEEE_02, 5 uM DSS, 0.02 % sodium azide, 90% H2O/10% D2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 DSS 'natural abundance' . . . . . . 5 . . uM . . . . 30312 1 2 d20 'natural abundance' . . . . . . 10 . . % . . . . 30312 1 3 gHEEE_02 [U-13C;15N] . . 1 $entity_1 . . 1 . . mM . . . . 30312 1 4 'sodium azide' 'natural abundance' . . . . . . 0.02 . . % . . . . 30312 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 30312 _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' 50 0.1 mM 30312 1 pH 6.0 0.1 pH 30312 1 pressure 1 . atm 30312 1 temperature 298 0.1 K 30312 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 30312 _Software.ID 1 _Software.Type . _Software.Name CARA _Software.Version 1.8 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Keller and Wuthrich' . . 30312 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 30312 1 'chemical shift calculation' . 30312 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 30312 _Software.ID 2 _Software.Type . _Software.Name CNS _Software.Version 1.3 _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' . . 30312 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID refinement . 30312 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 30312 _Software.ID 3 _Software.Type . _Software.Name CYANA _Software.Version 3.97 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 30312 3 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID refinement . 30312 3 'structure calculation' . 30312 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 30312 _Software.ID 4 _Software.Type . _Software.Name PROSA _Software.Version 6.4 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Guntert . . 30312 4 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 30312 4 stop_ save_ save_software_5 _Software.Sf_category software _Software.Sf_framecode software_5 _Software.Entry_ID 30312 _Software.ID 5 _Software.Type . _Software.Name PSVS _Software.Version 1.5 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bhattacharya and Montelione' . . 30312 5 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'data analysis' . 30312 5 stop_ save_ save_software_6 _Software.Sf_category software _Software.Sf_framecode software_6 _Software.Entry_ID 30312 _Software.ID 6 _Software.Type . _Software.Name VNMR _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Varian . . 30312 6 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 30312 6 stop_ save_ save_software_7 _Software.Sf_category software _Software.Sf_framecode software_7 _Software.Entry_ID 30312 _Software.ID 7 _Software.Type . _Software.Name XEASY _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bartels et al.' . . 30312 7 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'data analysis' . 30312 7 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 30312 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details 'High field NMR facility, Dept. of Chemistry, SUNY Buffalo' _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 750 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 30312 _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 . 750 'High field NMR facility, Dept. of Chemistry, SUNY Buffalo' . . 30312 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 30312 _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 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30312 1 2 '2D 1H-13C HSQC aliphatic' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30312 1 3 '2D 1H-13C HSQC aromatic' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30312 1 4 '3D HNCO' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30312 1 5 '3D CBCA(CO)NH' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30312 1 6 '3D 15N/13Caliphatic/13Caromatic-edited [1H,1H]-NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30312 1 7 'GFT 4,3D HCCH-COSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30312 1 8 '3D HCCH-TOCSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30312 1 9 '3D HBHA(CO)NH' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30312 1 10 '3D HNCACB' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30312 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 30312 _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 . . . . . 30312 1 H 1 DSS 'methyl protons' . . . . ppm 0.000 internal direct 1.000000000 . . . . . 30312 1 N 15 DSS 'methyl protons' . . . . ppm 0.000 internal indirect 0.101329118 . . . . . 30312 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 30312 _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' . . . 30312 1 2 '2D 1H-13C HSQC aliphatic' . . . 30312 1 3 '2D 1H-13C HSQC aromatic' . . . 30312 1 4 '3D HNCO' . . . 30312 1 5 '3D CBCA(CO)NH' . . . 30312 1 6 '3D 15N/13Caliphatic/13Caromatic-edited [1H,1H]-NOESY' . . . 30312 1 7 'GFT 4,3D HCCH-COSY' . . . 30312 1 8 '3D HCCH-TOCSY' . . . 30312 1 9 '3D HBHA(CO)NH' . . . 30312 1 10 '3D HNCACB' . . . 30312 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 SER HA H 1 4.324 0.030 . 1 . . . . A 1 SER HA . 30312 1 2 . 1 . 1 1 1 SER HB2 H 1 4.247 0.030 . 2 . . . . A 1 SER HB2 . 30312 1 3 . 1 . 1 1 1 SER HB3 H 1 4.097 0.030 . 2 . . . . A 1 SER HB3 . 30312 1 4 . 1 . 1 1 1 SER C C 13 171.681 0.500 . 1 . . . . A 1 SER C . 30312 1 5 . 1 . 1 1 1 SER CA C 13 56.822 0.500 . 1 . . . . A 1 SER CA . 30312 1 6 . 1 . 1 1 1 SER CB C 13 63.616 0.500 . 1 . . . . A 1 SER CB . 30312 1 7 . 1 . 1 2 2 GLN H H 1 9.185 0.030 . 1 . . . . A 2 GLN H . 30312 1 8 . 1 . 1 2 2 GLN HA H 1 4.272 0.030 . 1 . . . . A 2 GLN HA . 30312 1 9 . 1 . 1 2 2 GLN HB2 H 1 2.143 0.030 . 2 . . . . A 2 GLN HB2 . 30312 1 10 . 1 . 1 2 2 GLN HB3 H 1 2.090 0.030 . 2 . . . . A 2 GLN HB3 . 30312 1 11 . 1 . 1 2 2 GLN HG2 H 1 2.423 0.030 . 2 . . . . A 2 GLN HG2 . 30312 1 12 . 1 . 1 2 2 GLN HG3 H 1 2.423 0.030 . 2 . . . . A 2 GLN HG3 . 30312 1 13 . 1 . 1 2 2 GLN HE21 H 1 6.911 0.030 . 2 . . . . A 2 GLN HE21 . 30312 1 14 . 1 . 1 2 2 GLN HE22 H 1 7.577 0.030 . 2 . . . . A 2 GLN HE22 . 30312 1 15 . 1 . 1 2 2 GLN C C 13 176.868 0.500 . 1 . . . . A 2 GLN C . 30312 1 16 . 1 . 1 2 2 GLN CA C 13 57.494 0.500 . 1 . . . . A 2 GLN CA . 30312 1 17 . 1 . 1 2 2 GLN CB C 13 28.652 0.500 . 1 . . . . A 2 GLN CB . 30312 1 18 . 1 . 1 2 2 GLN CG C 13 33.568 0.500 . 1 . . . . A 2 GLN CG . 30312 1 19 . 1 . 1 2 2 GLN N N 15 121.028 0.500 . 1 . . . . A 2 GLN N . 30312 1 20 . 1 . 1 2 2 GLN NE2 N 15 112.082 0.500 . 1 . . . . A 2 GLN NE2 . 30312 1 21 . 1 . 1 3 3 GLU H H 1 8.702 0.030 . 1 . . . . A 3 GLU H . 30312 1 22 . 1 . 1 3 3 GLU HA H 1 4.225 0.030 . 1 . . . . A 3 GLU HA . 30312 1 23 . 1 . 1 3 3 GLU HB2 H 1 2.051 0.030 . 2 . . . . A 3 GLU HB2 . 30312 1 24 . 1 . 1 3 3 GLU HB3 H 1 2.051 0.030 . 2 . . . . A 3 GLU HB3 . 30312 1 25 . 1 . 1 3 3 GLU HG2 H 1 2.353 0.030 . 2 . . . . A 3 GLU HG2 . 30312 1 26 . 1 . 1 3 3 GLU HG3 H 1 2.353 0.030 . 2 . . . . A 3 GLU HG3 . 30312 1 27 . 1 . 1 3 3 GLU C C 13 178.143 0.500 . 1 . . . . A 3 GLU C . 30312 1 28 . 1 . 1 3 3 GLU CA C 13 58.315 0.500 . 1 . . . . A 3 GLU CA . 30312 1 29 . 1 . 1 3 3 GLU CB C 13 29.314 0.500 . 1 . . . . A 3 GLU CB . 30312 1 30 . 1 . 1 3 3 GLU CG C 13 35.899 0.500 . 1 . . . . A 3 GLU CG . 30312 1 31 . 1 . 1 3 3 GLU N N 15 120.974 0.500 . 1 . . . . A 3 GLU N . 30312 1 32 . 1 . 1 4 4 THR H H 1 8.143 0.030 . 1 . . . . A 4 THR H . 30312 1 33 . 1 . 1 4 4 THR HA H 1 4.124 0.030 . 1 . . . . A 4 THR HA . 30312 1 34 . 1 . 1 4 4 THR HB H 1 4.270 0.030 . 1 . . . . A 4 THR HB . 30312 1 35 . 1 . 1 4 4 THR HG21 H 1 1.191 0.030 . 1 . . . . A 4 THR HG21 . 30312 1 36 . 1 . 1 4 4 THR HG22 H 1 1.191 0.030 . 1 . . . . A 4 THR HG22 . 30312 1 37 . 1 . 1 4 4 THR HG23 H 1 1.191 0.030 . 1 . . . . A 4 THR HG23 . 30312 1 38 . 1 . 1 4 4 THR C C 13 176.286 0.500 . 1 . . . . A 4 THR C . 30312 1 39 . 1 . 1 4 4 THR CA C 13 64.380 0.500 . 1 . . . . A 4 THR CA . 30312 1 40 . 1 . 1 4 4 THR CB C 13 68.475 0.500 . 1 . . . . A 4 THR CB . 30312 1 41 . 1 . 1 4 4 THR CG2 C 13 21.929 0.500 . 1 . . . . A 4 THR CG2 . 30312 1 42 . 1 . 1 4 4 THR N N 15 115.149 0.500 . 1 . . . . A 4 THR N . 30312 1 43 . 1 . 1 5 5 ARG H H 1 8.288 0.030 . 1 . . . . A 5 ARG H . 30312 1 44 . 1 . 1 5 5 ARG HA H 1 4.188 0.030 . 1 . . . . A 5 ARG HA . 30312 1 45 . 1 . 1 5 5 ARG HB2 H 1 1.913 0.030 . 2 . . . . A 5 ARG HB2 . 30312 1 46 . 1 . 1 5 5 ARG HB3 H 1 1.913 0.030 . 2 . . . . A 5 ARG HB3 . 30312 1 47 . 1 . 1 5 5 ARG HG2 H 1 1.766 0.030 . 2 . . . . A 5 ARG HG2 . 30312 1 48 . 1 . 1 5 5 ARG HG3 H 1 1.643 0.030 . 2 . . . . A 5 ARG HG3 . 30312 1 49 . 1 . 1 5 5 ARG HD2 H 1 3.233 0.030 . 2 . . . . A 5 ARG HD2 . 30312 1 50 . 1 . 1 5 5 ARG HD3 H 1 3.194 0.030 . 2 . . . . A 5 ARG HD3 . 30312 1 51 . 1 . 1 5 5 ARG HE H 1 7.397 0.030 . 1 . . . . A 5 ARG HE . 30312 1 52 . 1 . 1 5 5 ARG C C 13 178.045 0.500 . 1 . . . . A 5 ARG C . 30312 1 53 . 1 . 1 5 5 ARG CA C 13 58.412 0.500 . 1 . . . . A 5 ARG CA . 30312 1 54 . 1 . 1 5 5 ARG CB C 13 29.966 0.500 . 1 . . . . A 5 ARG CB . 30312 1 55 . 1 . 1 5 5 ARG CG C 13 27.277 0.500 . 1 . . . . A 5 ARG CG . 30312 1 56 . 1 . 1 5 5 ARG CD C 13 43.258 0.500 . 1 . . . . A 5 ARG CD . 30312 1 57 . 1 . 1 5 5 ARG N N 15 123.347 0.500 . 1 . . . . A 5 ARG N . 30312 1 58 . 1 . 1 5 5 ARG NE N 15 84.510 0.500 . 1 . . . . A 5 ARG NE . 30312 1 59 . 1 . 1 6 6 LYS H H 1 8.143 0.030 . 1 . . . . A 6 LYS H . 30312 1 60 . 1 . 1 6 6 LYS HA H 1 4.150 0.030 . 1 . . . . A 6 LYS HA . 30312 1 61 . 1 . 1 6 6 LYS HB2 H 1 1.912 0.030 . 2 . . . . A 6 LYS HB2 . 30312 1 62 . 1 . 1 6 6 LYS HB3 H 1 1.912 0.030 . 2 . . . . A 6 LYS HB3 . 30312 1 63 . 1 . 1 6 6 LYS HG2 H 1 1.539 0.030 . 2 . . . . A 6 LYS HG2 . 30312 1 64 . 1 . 1 6 6 LYS HG3 H 1 1.423 0.030 . 2 . . . . A 6 LYS HG3 . 30312 1 65 . 1 . 1 6 6 LYS HD2 H 1 1.713 0.030 . 2 . . . . A 6 LYS HD2 . 30312 1 66 . 1 . 1 6 6 LYS HD3 H 1 1.713 0.030 . 2 . . . . A 6 LYS HD3 . 30312 1 67 . 1 . 1 6 6 LYS HE2 H 1 2.953 0.030 . 2 . . . . A 6 LYS HE2 . 30312 1 68 . 1 . 1 6 6 LYS HE3 H 1 2.953 0.030 . 2 . . . . A 6 LYS HE3 . 30312 1 69 . 1 . 1 6 6 LYS C C 13 178.052 0.500 . 1 . . . . A 6 LYS C . 30312 1 70 . 1 . 1 6 6 LYS CA C 13 58.732 0.500 . 1 . . . . A 6 LYS CA . 30312 1 71 . 1 . 1 6 6 LYS CB C 13 32.506 0.500 . 1 . . . . A 6 LYS CB . 30312 1 72 . 1 . 1 6 6 LYS CG C 13 24.890 0.500 . 1 . . . . A 6 LYS CG . 30312 1 73 . 1 . 1 6 6 LYS CD C 13 29.125 0.500 . 1 . . . . A 6 LYS CD . 30312 1 74 . 1 . 1 6 6 LYS CE C 13 41.756 0.500 . 1 . . . . A 6 LYS CE . 30312 1 75 . 1 . 1 6 6 LYS N N 15 121.460 0.500 . 1 . . . . A 6 LYS N . 30312 1 76 . 1 . 1 7 7 LYS H H 1 8.095 0.030 . 1 . . . . A 7 LYS H . 30312 1 77 . 1 . 1 7 7 LYS HA H 1 4.152 0.030 . 1 . . . . A 7 LYS HA . 30312 1 78 . 1 . 1 7 7 LYS HB2 H 1 1.905 0.030 . 2 . . . . A 7 LYS HB2 . 30312 1 79 . 1 . 1 7 7 LYS HB3 H 1 1.875 0.030 . 2 . . . . A 7 LYS HB3 . 30312 1 80 . 1 . 1 7 7 LYS HG2 H 1 1.549 0.030 . 2 . . . . A 7 LYS HG2 . 30312 1 81 . 1 . 1 7 7 LYS HG3 H 1 1.418 0.030 . 2 . . . . A 7 LYS HG3 . 30312 1 82 . 1 . 1 7 7 LYS HD2 H 1 1.719 0.030 . 2 . . . . A 7 LYS HD2 . 30312 1 83 . 1 . 1 7 7 LYS HD3 H 1 1.719 0.030 . 2 . . . . A 7 LYS HD3 . 30312 1 84 . 1 . 1 7 7 LYS HE2 H 1 2.978 0.030 . 2 . . . . A 7 LYS HE2 . 30312 1 85 . 1 . 1 7 7 LYS HE3 H 1 2.978 0.030 . 2 . . . . A 7 LYS HE3 . 30312 1 86 . 1 . 1 7 7 LYS C C 13 178.155 0.500 . 1 . . . . A 7 LYS C . 30312 1 87 . 1 . 1 7 7 LYS CA C 13 58.732 0.500 . 1 . . . . A 7 LYS CA . 30312 1 88 . 1 . 1 7 7 LYS CB C 13 32.136 0.500 . 1 . . . . A 7 LYS CB . 30312 1 89 . 1 . 1 7 7 LYS CG C 13 24.957 0.500 . 1 . . . . A 7 LYS CG . 30312 1 90 . 1 . 1 7 7 LYS CD C 13 29.229 0.500 . 1 . . . . A 7 LYS CD . 30312 1 91 . 1 . 1 7 7 LYS CE C 13 41.930 0.500 . 1 . . . . A 7 LYS CE . 30312 1 92 . 1 . 1 7 7 LYS N N 15 120.165 0.500 . 1 . . . . A 7 LYS N . 30312 1 93 . 1 . 1 8 8 CYS H H 1 8.294 0.030 . 1 . . . . A 8 CYS H . 30312 1 94 . 1 . 1 8 8 CYS HA H 1 4.096 0.030 . 1 . . . . A 8 CYS HA . 30312 1 95 . 1 . 1 8 8 CYS HB2 H 1 3.319 0.030 . 2 . . . . A 8 CYS HB2 . 30312 1 96 . 1 . 1 8 8 CYS HB3 H 1 3.319 0.030 . 2 . . . . A 8 CYS HB3 . 30312 1 97 . 1 . 1 8 8 CYS C C 13 176.147 0.500 . 1 . . . . A 8 CYS C . 30312 1 98 . 1 . 1 8 8 CYS CA C 13 59.331 0.500 . 1 . . . . A 8 CYS CA . 30312 1 99 . 1 . 1 8 8 CYS CB C 13 39.690 0.500 . 1 . . . . A 8 CYS CB . 30312 1 100 . 1 . 1 8 8 CYS N N 15 117.846 0.500 . 1 . . . . A 8 CYS N . 30312 1 101 . 1 . 1 9 9 THR H H 1 8.149 0.030 . 1 . . . . A 9 THR H . 30312 1 102 . 1 . 1 9 9 THR HA H 1 3.816 0.030 . 1 . . . . A 9 THR HA . 30312 1 103 . 1 . 1 9 9 THR HB H 1 4.301 0.030 . 1 . . . . A 9 THR HB . 30312 1 104 . 1 . 1 9 9 THR HG21 H 1 1.282 0.030 . 1 . . . . A 9 THR HG21 . 30312 1 105 . 1 . 1 9 9 THR HG22 H 1 1.282 0.030 . 1 . . . . A 9 THR HG22 . 30312 1 106 . 1 . 1 9 9 THR HG23 H 1 1.282 0.030 . 1 . . . . A 9 THR HG23 . 30312 1 107 . 1 . 1 9 9 THR C C 13 176.835 0.500 . 1 . . . . A 9 THR C . 30312 1 108 . 1 . 1 9 9 THR CA C 13 66.570 0.500 . 1 . . . . A 9 THR CA . 30312 1 109 . 1 . 1 9 9 THR CB C 13 68.568 0.500 . 1 . . . . A 9 THR CB . 30312 1 110 . 1 . 1 9 9 THR CG2 C 13 21.809 0.500 . 1 . . . . A 9 THR CG2 . 30312 1 111 . 1 . 1 9 9 THR N N 15 114.664 0.500 . 1 . . . . A 9 THR N . 30312 1 112 . 1 . 1 10 10 GLU H H 1 8.272 0.030 . 1 . . . . A 10 GLU H . 30312 1 113 . 1 . 1 10 10 GLU HA H 1 4.032 0.030 . 1 . . . . A 10 GLU HA . 30312 1 114 . 1 . 1 10 10 GLU HB2 H 1 2.213 0.030 . 2 . . . . A 10 GLU HB2 . 30312 1 115 . 1 . 1 10 10 GLU HB3 H 1 2.093 0.030 . 2 . . . . A 10 GLU HB3 . 30312 1 116 . 1 . 1 10 10 GLU HG2 H 1 2.415 0.030 . 2 . . . . A 10 GLU HG2 . 30312 1 117 . 1 . 1 10 10 GLU HG3 H 1 2.296 0.030 . 2 . . . . A 10 GLU HG3 . 30312 1 118 . 1 . 1 10 10 GLU C C 13 179.890 0.500 . 1 . . . . A 10 GLU C . 30312 1 119 . 1 . 1 10 10 GLU CA C 13 59.187 0.500 . 1 . . . . A 10 GLU CA . 30312 1 120 . 1 . 1 10 10 GLU CB C 13 29.089 0.500 . 1 . . . . A 10 GLU CB . 30312 1 121 . 1 . 1 10 10 GLU CG C 13 35.813 0.500 . 1 . . . . A 10 GLU CG . 30312 1 122 . 1 . 1 10 10 GLU N N 15 121.082 0.500 . 1 . . . . A 10 GLU N . 30312 1 123 . 1 . 1 11 11 MET H H 1 8.412 0.030 . 1 . . . . A 11 MET H . 30312 1 124 . 1 . 1 11 11 MET HA H 1 4.544 0.030 . 1 . . . . A 11 MET HA . 30312 1 125 . 1 . 1 11 11 MET HB2 H 1 2.412 0.030 . 1 . . . . A 11 MET HB2 . 30312 1 126 . 1 . 1 11 11 MET HB3 H 1 1.905 0.030 . 1 . . . . A 11 MET HB3 . 30312 1 127 . 1 . 1 11 11 MET HG2 H 1 2.900 0.030 . 2 . . . . A 11 MET HG2 . 30312 1 128 . 1 . 1 11 11 MET HG3 H 1 2.693 0.030 . 2 . . . . A 11 MET HG3 . 30312 1 129 . 1 . 1 11 11 MET HE1 H 1 2.065 0.030 . 1 . . . . A 11 MET HE1 . 30312 1 130 . 1 . 1 11 11 MET HE2 H 1 2.065 0.030 . 1 . . . . A 11 MET HE2 . 30312 1 131 . 1 . 1 11 11 MET HE3 H 1 2.065 0.030 . 1 . . . . A 11 MET HE3 . 30312 1 132 . 1 . 1 11 11 MET C C 13 178.255 0.500 . 1 . . . . A 11 MET C . 30312 1 133 . 1 . 1 11 11 MET CA C 13 57.449 0.500 . 1 . . . . A 11 MET CA . 30312 1 134 . 1 . 1 11 11 MET CB C 13 32.906 0.500 . 1 . . . . A 11 MET CB . 30312 1 135 . 1 . 1 11 11 MET CG C 13 33.192 0.500 . 1 . . . . A 11 MET CG . 30312 1 136 . 1 . 1 11 11 MET CE C 13 18.963 0.500 . 1 . . . . A 11 MET CE . 30312 1 137 . 1 . 1 11 11 MET N N 15 118.817 0.500 . 1 . . . . A 11 MET N . 30312 1 138 . 1 . 1 12 12 LYS H H 1 8.340 0.030 . 1 . . . . A 12 LYS H . 30312 1 139 . 1 . 1 12 12 LYS HA H 1 3.989 0.030 . 1 . . . . A 12 LYS HA . 30312 1 140 . 1 . 1 12 12 LYS HB2 H 1 1.960 0.030 . 2 . . . . A 12 LYS HB2 . 30312 1 141 . 1 . 1 12 12 LYS HB3 H 1 1.900 0.030 . 2 . . . . A 12 LYS HB3 . 30312 1 142 . 1 . 1 12 12 LYS HG2 H 1 1.712 0.030 . 2 . . . . A 12 LYS HG2 . 30312 1 143 . 1 . 1 12 12 LYS HG3 H 1 1.427 0.030 . 2 . . . . A 12 LYS HG3 . 30312 1 144 . 1 . 1 12 12 LYS HD2 H 1 1.715 0.030 . 2 . . . . A 12 LYS HD2 . 30312 1 145 . 1 . 1 12 12 LYS HD3 H 1 1.715 0.030 . 2 . . . . A 12 LYS HD3 . 30312 1 146 . 1 . 1 12 12 LYS HE2 H 1 3.049 0.030 . 2 . . . . A 12 LYS HE2 . 30312 1 147 . 1 . 1 12 12 LYS HE3 H 1 3.010 0.030 . 2 . . . . A 12 LYS HE3 . 30312 1 148 . 1 . 1 12 12 LYS C C 13 178.655 0.500 . 1 . . . . A 12 LYS C . 30312 1 149 . 1 . 1 12 12 LYS CA C 13 59.682 0.500 . 1 . . . . A 12 LYS CA . 30312 1 150 . 1 . 1 12 12 LYS CB C 13 32.564 0.500 . 1 . . . . A 12 LYS CB . 30312 1 151 . 1 . 1 12 12 LYS CG C 13 26.296 0.500 . 1 . . . . A 12 LYS CG . 30312 1 152 . 1 . 1 12 12 LYS CD C 13 29.645 0.500 . 1 . . . . A 12 LYS CD . 30312 1 153 . 1 . 1 12 12 LYS CE C 13 42.094 0.500 . 1 . . . . A 12 LYS CE . 30312 1 154 . 1 . 1 12 12 LYS N N 15 119.631 0.500 . 1 . . . . A 12 LYS N . 30312 1 155 . 1 . 1 13 13 LYS H H 1 7.364 0.030 . 1 . . . . A 13 LYS H . 30312 1 156 . 1 . 1 13 13 LYS HA H 1 4.075 0.030 . 1 . . . . A 13 LYS HA . 30312 1 157 . 1 . 1 13 13 LYS HB2 H 1 1.881 0.030 . 2 . . . . A 13 LYS HB2 . 30312 1 158 . 1 . 1 13 13 LYS HB3 H 1 1.881 0.030 . 2 . . . . A 13 LYS HB3 . 30312 1 159 . 1 . 1 13 13 LYS HG2 H 1 1.594 0.030 . 2 . . . . A 13 LYS HG2 . 30312 1 160 . 1 . 1 13 13 LYS HG3 H 1 1.423 0.030 . 2 . . . . A 13 LYS HG3 . 30312 1 161 . 1 . 1 13 13 LYS HD2 H 1 1.679 0.030 . 2 . . . . A 13 LYS HD2 . 30312 1 162 . 1 . 1 13 13 LYS HD3 H 1 1.668 0.030 . 2 . . . . A 13 LYS HD3 . 30312 1 163 . 1 . 1 13 13 LYS HE2 H 1 2.939 0.030 . 2 . . . . A 13 LYS HE2 . 30312 1 164 . 1 . 1 13 13 LYS HE3 H 1 2.939 0.030 . 2 . . . . A 13 LYS HE3 . 30312 1 165 . 1 . 1 13 13 LYS C C 13 177.805 0.500 . 1 . . . . A 13 LYS C . 30312 1 166 . 1 . 1 13 13 LYS CA C 13 58.304 0.500 . 1 . . . . A 13 LYS CA . 30312 1 167 . 1 . 1 13 13 LYS CB C 13 32.689 0.500 . 1 . . . . A 13 LYS CB . 30312 1 168 . 1 . 1 13 13 LYS CG C 13 25.124 0.500 . 1 . . . . A 13 LYS CG . 30312 1 169 . 1 . 1 13 13 LYS CD C 13 29.274 0.500 . 1 . . . . A 13 LYS CD . 30312 1 170 . 1 . 1 13 13 LYS CE C 13 41.866 0.500 . 1 . . . . A 13 LYS CE . 30312 1 171 . 1 . 1 13 13 LYS N N 15 115.971 0.500 . 1 . . . . A 13 LYS N . 30312 1 172 . 1 . 1 14 14 LYS H H 1 7.740 0.030 . 1 . . . . A 14 LYS H . 30312 1 173 . 1 . 1 14 14 LYS HA H 1 3.922 0.030 . 1 . . . . A 14 LYS HA . 30312 1 174 . 1 . 1 14 14 LYS HB2 H 1 1.693 0.030 . 2 . . . . A 14 LYS HB2 . 30312 1 175 . 1 . 1 14 14 LYS HB3 H 1 1.465 0.030 . 2 . . . . A 14 LYS HB3 . 30312 1 176 . 1 . 1 14 14 LYS HG2 H 1 1.045 0.030 . 2 . . . . A 14 LYS HG2 . 30312 1 177 . 1 . 1 14 14 LYS HG3 H 1 0.514 0.030 . 2 . . . . A 14 LYS HG3 . 30312 1 178 . 1 . 1 14 14 LYS HD2 H 1 1.414 0.030 . 2 . . . . A 14 LYS HD2 . 30312 1 179 . 1 . 1 14 14 LYS HD3 H 1 1.365 0.030 . 2 . . . . A 14 LYS HD3 . 30312 1 180 . 1 . 1 14 14 LYS HE2 H 1 2.736 0.030 . 2 . . . . A 14 LYS HE2 . 30312 1 181 . 1 . 1 14 14 LYS HE3 H 1 2.685 0.030 . 2 . . . . A 14 LYS HE3 . 30312 1 182 . 1 . 1 14 14 LYS C C 13 177.328 0.500 . 1 . . . . A 14 LYS C . 30312 1 183 . 1 . 1 14 14 LYS CA C 13 58.304 0.500 . 1 . . . . A 14 LYS CA . 30312 1 184 . 1 . 1 14 14 LYS CB C 13 33.248 0.500 . 1 . . . . A 14 LYS CB . 30312 1 185 . 1 . 1 14 14 LYS CG C 13 24.584 0.500 . 1 . . . . A 14 LYS CG . 30312 1 186 . 1 . 1 14 14 LYS CD C 13 29.027 0.500 . 1 . . . . A 14 LYS CD . 30312 1 187 . 1 . 1 14 14 LYS CE C 13 41.763 0.500 . 1 . . . . A 14 LYS CE . 30312 1 188 . 1 . 1 14 14 LYS N N 15 118.925 0.500 . 1 . . . . A 14 LYS N . 30312 1 189 . 1 . 1 15 15 PHE H H 1 7.976 0.030 . 1 . . . . A 15 PHE H . 30312 1 190 . 1 . 1 15 15 PHE HA H 1 4.896 0.030 . 1 . . . . A 15 PHE HA . 30312 1 191 . 1 . 1 15 15 PHE HB2 H 1 2.752 0.030 . 1 . . . . A 15 PHE HB2 . 30312 1 192 . 1 . 1 15 15 PHE HB3 H 1 3.103 0.030 . 1 . . . . A 15 PHE HB3 . 30312 1 193 . 1 . 1 15 15 PHE HD1 H 1 7.339 0.030 . 1 . . . . A 15 PHE HD1 . 30312 1 194 . 1 . 1 15 15 PHE HD2 H 1 7.339 0.030 . 1 . . . . A 15 PHE HD2 . 30312 1 195 . 1 . 1 15 15 PHE HE1 H 1 7.211 0.030 . 1 . . . . A 15 PHE HE1 . 30312 1 196 . 1 . 1 15 15 PHE HE2 H 1 7.211 0.030 . 1 . . . . A 15 PHE HE2 . 30312 1 197 . 1 . 1 15 15 PHE HZ H 1 6.944 0.030 . 1 . . . . A 15 PHE HZ . 30312 1 198 . 1 . 1 15 15 PHE C C 13 176.280 0.500 . 1 . . . . A 15 PHE C . 30312 1 199 . 1 . 1 15 15 PHE CA C 13 56.104 0.500 . 1 . . . . A 15 PHE CA . 30312 1 200 . 1 . 1 15 15 PHE CB C 13 37.175 0.500 . 1 . . . . A 15 PHE CB . 30312 1 201 . 1 . 1 15 15 PHE CD1 C 13 132.179 0.500 . 1 . . . . A 15 PHE CD1 . 30312 1 202 . 1 . 1 15 15 PHE CD2 C 13 132.179 0.500 . 1 . . . . A 15 PHE CD2 . 30312 1 203 . 1 . 1 15 15 PHE CE1 C 13 131.038 0.500 . 1 . . . . A 15 PHE CE1 . 30312 1 204 . 1 . 1 15 15 PHE CE2 C 13 131.038 0.500 . 1 . . . . A 15 PHE CE2 . 30312 1 205 . 1 . 1 15 15 PHE CZ C 13 128.947 0.500 . 1 . . . . A 15 PHE CZ . 30312 1 206 . 1 . 1 15 15 PHE N N 15 119.169 0.500 . 1 . . . . A 15 PHE N . 30312 1 207 . 1 . 1 16 16 LYS H H 1 7.101 0.030 . 1 . . . . A 16 LYS H . 30312 1 208 . 1 . 1 16 16 LYS HA H 1 4.212 0.030 . 1 . . . . A 16 LYS HA . 30312 1 209 . 1 . 1 16 16 LYS HB2 H 1 1.875 0.030 . 2 . . . . A 16 LYS HB2 . 30312 1 210 . 1 . 1 16 16 LYS HB3 H 1 1.875 0.030 . 2 . . . . A 16 LYS HB3 . 30312 1 211 . 1 . 1 16 16 LYS HG2 H 1 1.469 0.030 . 2 . . . . A 16 LYS HG2 . 30312 1 212 . 1 . 1 16 16 LYS HG3 H 1 1.465 0.030 . 2 . . . . A 16 LYS HG3 . 30312 1 213 . 1 . 1 16 16 LYS HD2 H 1 1.739 0.030 . 2 . . . . A 16 LYS HD2 . 30312 1 214 . 1 . 1 16 16 LYS HD3 H 1 1.739 0.030 . 2 . . . . A 16 LYS HD3 . 30312 1 215 . 1 . 1 16 16 LYS HE2 H 1 3.058 0.030 . 2 . . . . A 16 LYS HE2 . 30312 1 216 . 1 . 1 16 16 LYS HE3 H 1 3.058 0.030 . 2 . . . . A 16 LYS HE3 . 30312 1 217 . 1 . 1 16 16 LYS C C 13 176.866 0.500 . 1 . . . . A 16 LYS C . 30312 1 218 . 1 . 1 16 16 LYS CA C 13 58.650 0.500 . 1 . . . . A 16 LYS CA . 30312 1 219 . 1 . 1 16 16 LYS CB C 13 32.391 0.500 . 1 . . . . A 16 LYS CB . 30312 1 220 . 1 . 1 16 16 LYS CG C 13 24.146 0.500 . 1 . . . . A 16 LYS CG . 30312 1 221 . 1 . 1 16 16 LYS CD C 13 29.325 0.500 . 1 . . . . A 16 LYS CD . 30312 1 222 . 1 . 1 16 16 LYS CE C 13 41.894 0.500 . 1 . . . . A 16 LYS CE . 30312 1 223 . 1 . 1 16 16 LYS N N 15 119.302 0.500 . 1 . . . . A 16 LYS N . 30312 1 224 . 1 . 1 17 17 ASN H H 1 8.825 0.030 . 1 . . . . A 17 ASN H . 30312 1 225 . 1 . 1 17 17 ASN HA H 1 4.859 0.030 . 1 . . . . A 17 ASN HA . 30312 1 226 . 1 . 1 17 17 ASN HB2 H 1 3.054 0.030 . 2 . . . . A 17 ASN HB2 . 30312 1 227 . 1 . 1 17 17 ASN HB3 H 1 2.955 0.030 . 2 . . . . A 17 ASN HB3 . 30312 1 228 . 1 . 1 17 17 ASN HD21 H 1 6.990 0.030 . 2 . . . . A 17 ASN HD21 . 30312 1 229 . 1 . 1 17 17 ASN HD22 H 1 7.677 0.030 . 2 . . . . A 17 ASN HD22 . 30312 1 230 . 1 . 1 17 17 ASN C C 13 174.614 0.500 . 1 . . . . A 17 ASN C . 30312 1 231 . 1 . 1 17 17 ASN CA C 13 53.382 0.500 . 1 . . . . A 17 ASN CA . 30312 1 232 . 1 . 1 17 17 ASN CB C 13 37.898 0.500 . 1 . . . . A 17 ASN CB . 30312 1 233 . 1 . 1 17 17 ASN N N 15 114.987 0.500 . 1 . . . . A 17 ASN N . 30312 1 234 . 1 . 1 17 17 ASN ND2 N 15 112.945 0.500 . 1 . . . . A 17 ASN ND2 . 30312 1 235 . 1 . 1 18 18 CYS H H 1 7.848 0.030 . 1 . . . . A 18 CYS H . 30312 1 236 . 1 . 1 18 18 CYS HA H 1 5.205 0.030 . 1 . . . . A 18 CYS HA . 30312 1 237 . 1 . 1 18 18 CYS HB2 H 1 3.412 0.030 . 1 . . . . A 18 CYS HB2 . 30312 1 238 . 1 . 1 18 18 CYS HB3 H 1 2.652 0.030 . 1 . . . . A 18 CYS HB3 . 30312 1 239 . 1 . 1 18 18 CYS C C 13 171.765 0.500 . 1 . . . . A 18 CYS C . 30312 1 240 . 1 . 1 18 18 CYS CA C 13 55.334 0.500 . 1 . . . . A 18 CYS CA . 30312 1 241 . 1 . 1 18 18 CYS CB C 13 48.435 0.500 . 1 . . . . A 18 CYS CB . 30312 1 242 . 1 . 1 18 18 CYS N N 15 117.253 0.500 . 1 . . . . A 18 CYS N . 30312 1 243 . 1 . 1 19 19 GLU H H 1 8.460 0.030 . 1 . . . . A 19 GLU H . 30312 1 244 . 1 . 1 19 19 GLU HA H 1 4.563 0.030 . 1 . . . . A 19 GLU HA . 30312 1 245 . 1 . 1 19 19 GLU HB2 H 1 2.053 0.030 . 1 . . . . A 19 GLU HB2 . 30312 1 246 . 1 . 1 19 19 GLU HB3 H 1 2.130 0.030 . 1 . . . . A 19 GLU HB3 . 30312 1 247 . 1 . 1 19 19 GLU HG2 H 1 2.359 0.030 . 2 . . . . A 19 GLU HG2 . 30312 1 248 . 1 . 1 19 19 GLU HG3 H 1 2.127 0.030 . 2 . . . . A 19 GLU HG3 . 30312 1 249 . 1 . 1 19 19 GLU C C 13 175.353 0.500 . 1 . . . . A 19 GLU C . 30312 1 250 . 1 . 1 19 19 GLU CA C 13 55.497 0.500 . 1 . . . . A 19 GLU CA . 30312 1 251 . 1 . 1 19 19 GLU CB C 13 30.615 0.500 . 1 . . . . A 19 GLU CB . 30312 1 252 . 1 . 1 19 19 GLU CG C 13 35.754 0.500 . 1 . . . . A 19 GLU CG . 30312 1 253 . 1 . 1 19 19 GLU N N 15 122.215 0.500 . 1 . . . . A 19 GLU N . 30312 1 254 . 1 . 1 20 20 VAL H H 1 8.824 0.030 . 1 . . . . A 20 VAL H . 30312 1 255 . 1 . 1 20 20 VAL HA H 1 4.807 0.030 . 1 . . . . A 20 VAL HA . 30312 1 256 . 1 . 1 20 20 VAL HB H 1 1.959 0.030 . 1 . . . . A 20 VAL HB . 30312 1 257 . 1 . 1 20 20 VAL HG11 H 1 0.765 0.030 . 1 . . . . A 20 VAL HG11 . 30312 1 258 . 1 . 1 20 20 VAL HG12 H 1 0.765 0.030 . 1 . . . . A 20 VAL HG12 . 30312 1 259 . 1 . 1 20 20 VAL HG13 H 1 0.765 0.030 . 1 . . . . A 20 VAL HG13 . 30312 1 260 . 1 . 1 20 20 VAL HG21 H 1 0.923 0.030 . 1 . . . . A 20 VAL HG21 . 30312 1 261 . 1 . 1 20 20 VAL HG22 H 1 0.923 0.030 . 1 . . . . A 20 VAL HG22 . 30312 1 262 . 1 . 1 20 20 VAL HG23 H 1 0.923 0.030 . 1 . . . . A 20 VAL HG23 . 30312 1 263 . 1 . 1 20 20 VAL C C 13 174.761 0.500 . 1 . . . . A 20 VAL C . 30312 1 264 . 1 . 1 20 20 VAL CA C 13 61.548 0.500 . 1 . . . . A 20 VAL CA . 30312 1 265 . 1 . 1 20 20 VAL CB C 13 33.591 0.500 . 1 . . . . A 20 VAL CB . 30312 1 266 . 1 . 1 20 20 VAL CG1 C 13 21.974 0.500 . 1 . . . . A 20 VAL CG1 . 30312 1 267 . 1 . 1 20 20 VAL CG2 C 13 22.035 0.500 . 1 . . . . A 20 VAL CG2 . 30312 1 268 . 1 . 1 20 20 VAL N N 15 128.081 0.500 . 1 . . . . A 20 VAL N . 30312 1 269 . 1 . 1 21 21 ARG H H 1 9.220 0.030 . 1 . . . . A 21 ARG H . 30312 1 270 . 1 . 1 21 21 ARG HA H 1 4.704 0.030 . 1 . . . . A 21 ARG HA . 30312 1 271 . 1 . 1 21 21 ARG HB2 H 1 1.883 0.030 . 2 . . . . A 21 ARG HB2 . 30312 1 272 . 1 . 1 21 21 ARG HB3 H 1 1.756 0.030 . 2 . . . . A 21 ARG HB3 . 30312 1 273 . 1 . 1 21 21 ARG HG2 H 1 1.587 0.030 . 2 . . . . A 21 ARG HG2 . 30312 1 274 . 1 . 1 21 21 ARG HG3 H 1 1.490 0.030 . 2 . . . . A 21 ARG HG3 . 30312 1 275 . 1 . 1 21 21 ARG HD2 H 1 3.154 0.030 . 2 . . . . A 21 ARG HD2 . 30312 1 276 . 1 . 1 21 21 ARG HD3 H 1 3.154 0.030 . 2 . . . . A 21 ARG HD3 . 30312 1 277 . 1 . 1 21 21 ARG HE H 1 7.304 0.030 . 1 . . . . A 21 ARG HE . 30312 1 278 . 1 . 1 21 21 ARG C C 13 174.857 0.500 . 1 . . . . A 21 ARG C . 30312 1 279 . 1 . 1 21 21 ARG CA C 13 54.359 0.500 . 1 . . . . A 21 ARG CA . 30312 1 280 . 1 . 1 21 21 ARG CB C 13 32.474 0.500 . 1 . . . . A 21 ARG CB . 30312 1 281 . 1 . 1 21 21 ARG CG C 13 27.289 0.500 . 1 . . . . A 21 ARG CG . 30312 1 282 . 1 . 1 21 21 ARG CD C 13 43.188 0.500 . 1 . . . . A 21 ARG CD . 30312 1 283 . 1 . 1 21 21 ARG N N 15 127.946 0.500 . 1 . . . . A 21 ARG N . 30312 1 284 . 1 . 1 21 21 ARG NE N 15 84.390 0.500 . 1 . . . . A 21 ARG NE . 30312 1 285 . 1 . 1 22 22 CYS H H 1 9.127 0.030 . 1 . . . . A 22 CYS H . 30312 1 286 . 1 . 1 22 22 CYS HA H 1 4.753 0.030 . 1 . . . . A 22 CYS HA . 30312 1 287 . 1 . 1 22 22 CYS HB2 H 1 3.466 0.030 . 2 . . . . A 22 CYS HB2 . 30312 1 288 . 1 . 1 22 22 CYS HB3 H 1 3.179 0.030 . 2 . . . . A 22 CYS HB3 . 30312 1 289 . 1 . 1 22 22 CYS C C 13 172.644 0.500 . 1 . . . . A 22 CYS C . 30312 1 290 . 1 . 1 22 22 CYS CA C 13 54.621 0.500 . 1 . . . . A 22 CYS CA . 30312 1 291 . 1 . 1 22 22 CYS CB C 13 42.173 0.500 . 1 . . . . A 22 CYS CB . 30312 1 292 . 1 . 1 22 22 CYS N N 15 123.915 0.500 . 1 . . . . A 22 CYS N . 30312 1 293 . 1 . 1 23 23 ASP H H 1 8.627 0.030 . 1 . . . . A 23 ASP H . 30312 1 294 . 1 . 1 23 23 ASP HA H 1 4.719 0.030 . 1 . . . . A 23 ASP HA . 30312 1 295 . 1 . 1 23 23 ASP HB2 H 1 3.118 0.030 . 2 . . . . A 23 ASP HB2 . 30312 1 296 . 1 . 1 23 23 ASP HB3 H 1 2.544 0.030 . 2 . . . . A 23 ASP HB3 . 30312 1 297 . 1 . 1 23 23 ASP C C 13 176.316 0.500 . 1 . . . . A 23 ASP C . 30312 1 298 . 1 . 1 23 23 ASP CA C 13 53.428 0.500 . 1 . . . . A 23 ASP CA . 30312 1 299 . 1 . 1 23 23 ASP CB C 13 41.316 0.500 . 1 . . . . A 23 ASP CB . 30312 1 300 . 1 . 1 23 23 ASP N N 15 124.911 0.500 . 1 . . . . A 23 ASP N . 30312 1 301 . 1 . 1 24 24 GLU H H 1 8.777 0.030 . 1 . . . . A 24 GLU H . 30312 1 302 . 1 . 1 24 24 GLU HA H 1 4.156 0.030 . 1 . . . . A 24 GLU HA . 30312 1 303 . 1 . 1 24 24 GLU HB2 H 1 2.164 0.030 . 2 . . . . A 24 GLU HB2 . 30312 1 304 . 1 . 1 24 24 GLU HB3 H 1 1.992 0.030 . 2 . . . . A 24 GLU HB3 . 30312 1 305 . 1 . 1 24 24 GLU HG2 H 1 2.378 0.030 . 2 . . . . A 24 GLU HG2 . 30312 1 306 . 1 . 1 24 24 GLU HG3 H 1 2.290 0.030 . 2 . . . . A 24 GLU HG3 . 30312 1 307 . 1 . 1 24 24 GLU C C 13 177.347 0.500 . 1 . . . . A 24 GLU C . 30312 1 308 . 1 . 1 24 24 GLU CA C 13 57.796 0.500 . 1 . . . . A 24 GLU CA . 30312 1 309 . 1 . 1 24 24 GLU CB C 13 29.510 0.500 . 1 . . . . A 24 GLU CB . 30312 1 310 . 1 . 1 24 24 GLU CG C 13 35.903 0.500 . 1 . . . . A 24 GLU CG . 30312 1 311 . 1 . 1 24 24 GLU N N 15 123.293 0.500 . 1 . . . . A 24 GLU N . 30312 1 312 . 1 . 1 25 25 SER H H 1 8.618 0.030 . 1 . . . . A 25 SER H . 30312 1 313 . 1 . 1 25 25 SER HA H 1 4.293 0.030 . 1 . . . . A 25 SER HA . 30312 1 314 . 1 . 1 25 25 SER HB2 H 1 3.892 0.030 . 2 . . . . A 25 SER HB2 . 30312 1 315 . 1 . 1 25 25 SER HB3 H 1 3.892 0.030 . 2 . . . . A 25 SER HB3 . 30312 1 316 . 1 . 1 25 25 SER C C 13 174.753 0.500 . 1 . . . . A 25 SER C . 30312 1 317 . 1 . 1 25 25 SER CA C 13 60.143 0.500 . 1 . . . . A 25 SER CA . 30312 1 318 . 1 . 1 25 25 SER CB C 13 63.029 0.500 . 1 . . . . A 25 SER CB . 30312 1 319 . 1 . 1 25 25 SER N N 15 115.110 0.500 . 1 . . . . A 25 SER N . 30312 1 320 . 1 . 1 26 26 ASN H H 1 7.687 0.030 . 1 . . . . A 26 ASN H . 30312 1 321 . 1 . 1 26 26 ASN HA H 1 4.655 0.030 . 1 . . . . A 26 ASN HA . 30312 1 322 . 1 . 1 26 26 ASN HB2 H 1 2.823 0.030 . 2 . . . . A 26 ASN HB2 . 30312 1 323 . 1 . 1 26 26 ASN HB3 H 1 2.766 0.030 . 2 . . . . A 26 ASN HB3 . 30312 1 324 . 1 . 1 26 26 ASN HD21 H 1 7.635 0.030 . 2 . . . . A 26 ASN HD21 . 30312 1 325 . 1 . 1 26 26 ASN HD22 H 1 6.697 0.030 . 2 . . . . A 26 ASN HD22 . 30312 1 326 . 1 . 1 26 26 ASN C C 13 174.519 0.500 . 1 . . . . A 26 ASN C . 30312 1 327 . 1 . 1 26 26 ASN CA C 13 52.240 0.500 . 1 . . . . A 26 ASN CA . 30312 1 328 . 1 . 1 26 26 ASN CB C 13 38.636 0.500 . 1 . . . . A 26 ASN CB . 30312 1 329 . 1 . 1 26 26 ASN N N 15 117.489 0.500 . 1 . . . . A 26 ASN N . 30312 1 330 . 1 . 1 26 26 ASN ND2 N 15 111.623 0.500 . 1 . . . . A 26 ASN ND2 . 30312 1 331 . 1 . 1 27 27 HIS H H 1 8.006 0.030 . 1 . . . . A 27 HIS H . 30312 1 332 . 1 . 1 27 27 HIS HA H 1 4.485 0.030 . 1 . . . . A 27 HIS HA . 30312 1 333 . 1 . 1 27 27 HIS HB2 H 1 3.546 0.030 . 2 . . . . A 27 HIS HB2 . 30312 1 334 . 1 . 1 27 27 HIS HB3 H 1 3.344 0.030 . 2 . . . . A 27 HIS HB3 . 30312 1 335 . 1 . 1 27 27 HIS HD2 H 1 7.292 0.030 . 1 . . . . A 27 HIS HD2 . 30312 1 336 . 1 . 1 27 27 HIS HE1 H 1 8.607 0.030 . 1 . . . . A 27 HIS HE1 . 30312 1 337 . 1 . 1 27 27 HIS C C 13 174.285 0.500 . 1 . . . . A 27 HIS C . 30312 1 338 . 1 . 1 27 27 HIS CA C 13 56.483 0.500 . 1 . . . . A 27 HIS CA . 30312 1 339 . 1 . 1 27 27 HIS CB C 13 27.000 0.500 . 1 . . . . A 27 HIS CB . 30312 1 340 . 1 . 1 27 27 HIS CD2 C 13 119.760 0.500 . 1 . . . . A 27 HIS CD2 . 30312 1 341 . 1 . 1 27 27 HIS CE1 C 13 136.117 0.500 . 1 . . . . A 27 HIS CE1 . 30312 1 342 . 1 . 1 27 27 HIS N N 15 113.452 0.500 . 1 . . . . A 27 HIS N . 30312 1 343 . 1 . 1 28 28 CYS H H 1 8.228 0.030 . 1 . . . . A 28 CYS H . 30312 1 344 . 1 . 1 28 28 CYS HA H 1 5.326 0.030 . 1 . . . . A 28 CYS HA . 30312 1 345 . 1 . 1 28 28 CYS HB2 H 1 3.262 0.030 . 2 . . . . A 28 CYS HB2 . 30312 1 346 . 1 . 1 28 28 CYS HB3 H 1 2.602 0.030 . 2 . . . . A 28 CYS HB3 . 30312 1 347 . 1 . 1 28 28 CYS C C 13 173.116 0.500 . 1 . . . . A 28 CYS C . 30312 1 348 . 1 . 1 28 28 CYS CA C 13 56.588 0.500 . 1 . . . . A 28 CYS CA . 30312 1 349 . 1 . 1 28 28 CYS CB C 13 47.941 0.500 . 1 . . . . A 28 CYS CB . 30312 1 350 . 1 . 1 28 28 CYS N N 15 116.364 0.500 . 1 . . . . A 28 CYS N . 30312 1 351 . 1 . 1 29 29 VAL H H 1 9.096 0.030 . 1 . . . . A 29 VAL H . 30312 1 352 . 1 . 1 29 29 VAL HA H 1 4.563 0.030 . 1 . . . . A 29 VAL HA . 30312 1 353 . 1 . 1 29 29 VAL HB H 1 2.044 0.030 . 1 . . . . A 29 VAL HB . 30312 1 354 . 1 . 1 29 29 VAL HG11 H 1 0.870 0.030 . 1 . . . . A 29 VAL HG11 . 30312 1 355 . 1 . 1 29 29 VAL HG12 H 1 0.870 0.030 . 1 . . . . A 29 VAL HG12 . 30312 1 356 . 1 . 1 29 29 VAL HG13 H 1 0.870 0.030 . 1 . . . . A 29 VAL HG13 . 30312 1 357 . 1 . 1 29 29 VAL HG21 H 1 0.977 0.030 . 1 . . . . A 29 VAL HG21 . 30312 1 358 . 1 . 1 29 29 VAL HG22 H 1 0.977 0.030 . 1 . . . . A 29 VAL HG22 . 30312 1 359 . 1 . 1 29 29 VAL HG23 H 1 0.977 0.030 . 1 . . . . A 29 VAL HG23 . 30312 1 360 . 1 . 1 29 29 VAL C C 13 174.105 0.500 . 1 . . . . A 29 VAL C . 30312 1 361 . 1 . 1 29 29 VAL CA C 13 61.242 0.500 . 1 . . . . A 29 VAL CA . 30312 1 362 . 1 . 1 29 29 VAL CB C 13 34.214 0.500 . 1 . . . . A 29 VAL CB . 30312 1 363 . 1 . 1 29 29 VAL CG1 C 13 22.285 0.500 . 1 . . . . A 29 VAL CG1 . 30312 1 364 . 1 . 1 29 29 VAL CG2 C 13 21.698 0.500 . 1 . . . . A 29 VAL CG2 . 30312 1 365 . 1 . 1 29 29 VAL N N 15 122.107 0.500 . 1 . . . . A 29 VAL N . 30312 1 366 . 1 . 1 30 30 GLU H H 1 8.788 0.030 . 1 . . . . A 30 GLU H . 30312 1 367 . 1 . 1 30 30 GLU HA H 1 5.066 0.030 . 1 . . . . A 30 GLU HA . 30312 1 368 . 1 . 1 30 30 GLU HB2 H 1 1.982 0.030 . 2 . . . . A 30 GLU HB2 . 30312 1 369 . 1 . 1 30 30 GLU HB3 H 1 1.942 0.030 . 2 . . . . A 30 GLU HB3 . 30312 1 370 . 1 . 1 30 30 GLU HG2 H 1 2.216 0.030 . 2 . . . . A 30 GLU HG2 . 30312 1 371 . 1 . 1 30 30 GLU HG3 H 1 2.087 0.030 . 2 . . . . A 30 GLU HG3 . 30312 1 372 . 1 . 1 30 30 GLU C C 13 174.758 0.500 . 1 . . . . A 30 GLU C . 30312 1 373 . 1 . 1 30 30 GLU CA C 13 54.648 0.500 . 1 . . . . A 30 GLU CA . 30312 1 374 . 1 . 1 30 30 GLU CB C 13 31.623 0.500 . 1 . . . . A 30 GLU CB . 30312 1 375 . 1 . 1 30 30 GLU CG C 13 35.574 0.500 . 1 . . . . A 30 GLU CG . 30312 1 376 . 1 . 1 30 30 GLU N N 15 126.214 0.500 . 1 . . . . A 30 GLU N . 30312 1 377 . 1 . 1 31 31 VAL H H 1 9.115 0.030 . 1 . . . . A 31 VAL H . 30312 1 378 . 1 . 1 31 31 VAL HA H 1 4.584 0.030 . 1 . . . . A 31 VAL HA . 30312 1 379 . 1 . 1 31 31 VAL HB H 1 1.564 0.030 . 1 . . . . A 31 VAL HB . 30312 1 380 . 1 . 1 31 31 VAL HG11 H 1 0.338 0.030 . 1 . . . . A 31 VAL HG11 . 30312 1 381 . 1 . 1 31 31 VAL HG12 H 1 0.338 0.030 . 1 . . . . A 31 VAL HG12 . 30312 1 382 . 1 . 1 31 31 VAL HG13 H 1 0.338 0.030 . 1 . . . . A 31 VAL HG13 . 30312 1 383 . 1 . 1 31 31 VAL HG21 H 1 0.515 0.030 . 1 . . . . A 31 VAL HG21 . 30312 1 384 . 1 . 1 31 31 VAL HG22 H 1 0.515 0.030 . 1 . . . . A 31 VAL HG22 . 30312 1 385 . 1 . 1 31 31 VAL HG23 H 1 0.515 0.030 . 1 . . . . A 31 VAL HG23 . 30312 1 386 . 1 . 1 31 31 VAL C C 13 174.853 0.500 . 1 . . . . A 31 VAL C . 30312 1 387 . 1 . 1 31 31 VAL CA C 13 61.003 0.500 . 1 . . . . A 31 VAL CA . 30312 1 388 . 1 . 1 31 31 VAL CB C 13 33.737 0.500 . 1 . . . . A 31 VAL CB . 30312 1 389 . 1 . 1 31 31 VAL CG1 C 13 21.856 0.500 . 1 . . . . A 31 VAL CG1 . 30312 1 390 . 1 . 1 31 31 VAL CG2 C 13 20.401 0.500 . 1 . . . . A 31 VAL CG2 . 30312 1 391 . 1 . 1 31 31 VAL N N 15 126.530 0.500 . 1 . . . . A 31 VAL N . 30312 1 392 . 1 . 1 32 32 ARG H H 1 9.264 0.030 . 1 . . . . A 32 ARG H . 30312 1 393 . 1 . 1 32 32 ARG HA H 1 4.880 0.030 . 1 . . . . A 32 ARG HA . 30312 1 394 . 1 . 1 32 32 ARG HB2 H 1 1.957 0.030 . 2 . . . . A 32 ARG HB2 . 30312 1 395 . 1 . 1 32 32 ARG HB3 H 1 1.781 0.030 . 2 . . . . A 32 ARG HB3 . 30312 1 396 . 1 . 1 32 32 ARG HG2 H 1 1.509 0.030 . 2 . . . . A 32 ARG HG2 . 30312 1 397 . 1 . 1 32 32 ARG HG3 H 1 1.482 0.030 . 2 . . . . A 32 ARG HG3 . 30312 1 398 . 1 . 1 32 32 ARG HD2 H 1 3.170 0.030 . 2 . . . . A 32 ARG HD2 . 30312 1 399 . 1 . 1 32 32 ARG HD3 H 1 3.141 0.030 . 2 . . . . A 32 ARG HD3 . 30312 1 400 . 1 . 1 32 32 ARG HE H 1 7.321 0.030 . 1 . . . . A 32 ARG HE . 30312 1 401 . 1 . 1 32 32 ARG C C 13 175.690 0.500 . 1 . . . . A 32 ARG C . 30312 1 402 . 1 . 1 32 32 ARG CA C 13 55.302 0.500 . 1 . . . . A 32 ARG CA . 30312 1 403 . 1 . 1 32 32 ARG CB C 13 31.663 0.500 . 1 . . . . A 32 ARG CB . 30312 1 404 . 1 . 1 32 32 ARG CG C 13 27.433 0.500 . 1 . . . . A 32 ARG CG . 30312 1 405 . 1 . 1 32 32 ARG CD C 13 43.369 0.500 . 1 . . . . A 32 ARG CD . 30312 1 406 . 1 . 1 32 32 ARG N N 15 127.285 0.500 . 1 . . . . A 32 ARG N . 30312 1 407 . 1 . 1 32 32 ARG NE N 15 84.030 0.500 . 1 . . . . A 32 ARG NE . 30312 1 408 . 1 . 1 33 33 CYS H H 1 8.766 0.030 . 1 . . . . A 33 CYS H . 30312 1 409 . 1 . 1 33 33 CYS HA H 1 5.113 0.030 . 1 . . . . A 33 CYS HA . 30312 1 410 . 1 . 1 33 33 CYS HB2 H 1 3.077 0.030 . 1 . . . . A 33 CYS HB2 . 30312 1 411 . 1 . 1 33 33 CYS HB3 H 1 3.531 0.030 . 1 . . . . A 33 CYS HB3 . 30312 1 412 . 1 . 1 33 33 CYS C C 13 174.290 0.500 . 1 . . . . A 33 CYS C . 30312 1 413 . 1 . 1 33 33 CYS CA C 13 52.964 0.500 . 1 . . . . A 33 CYS CA . 30312 1 414 . 1 . 1 33 33 CYS CB C 13 42.795 0.500 . 1 . . . . A 33 CYS CB . 30312 1 415 . 1 . 1 33 33 CYS N N 15 126.422 0.500 . 1 . . . . A 33 CYS N . 30312 1 416 . 1 . 1 34 34 SER H H 1 9.086 0.030 . 1 . . . . A 34 SER H . 30312 1 417 . 1 . 1 34 34 SER HA H 1 4.097 0.030 . 1 . . . . A 34 SER HA . 30312 1 418 . 1 . 1 34 34 SER HB2 H 1 4.026 0.030 . 2 . . . . A 34 SER HB2 . 30312 1 419 . 1 . 1 34 34 SER HB3 H 1 3.991 0.030 . 2 . . . . A 34 SER HB3 . 30312 1 420 . 1 . 1 34 34 SER C C 13 174.994 0.500 . 1 . . . . A 34 SER C . 30312 1 421 . 1 . 1 34 34 SER CA C 13 61.023 0.500 . 1 . . . . A 34 SER CA . 30312 1 422 . 1 . 1 34 34 SER CB C 13 61.865 0.500 . 1 . . . . A 34 SER CB . 30312 1 423 . 1 . 1 34 34 SER N N 15 117.900 0.500 . 1 . . . . A 34 SER N . 30312 1 424 . 1 . 1 35 35 ASP H H 1 8.519 0.030 . 1 . . . . A 35 ASP H . 30312 1 425 . 1 . 1 35 35 ASP HA H 1 4.717 0.030 . 1 . . . . A 35 ASP HA . 30312 1 426 . 1 . 1 35 35 ASP HB2 H 1 2.767 0.030 . 2 . . . . A 35 ASP HB2 . 30312 1 427 . 1 . 1 35 35 ASP HB3 H 1 2.726 0.030 . 2 . . . . A 35 ASP HB3 . 30312 1 428 . 1 . 1 35 35 ASP C C 13 175.458 0.500 . 1 . . . . A 35 ASP C . 30312 1 429 . 1 . 1 35 35 ASP CA C 13 53.686 0.500 . 1 . . . . A 35 ASP CA . 30312 1 430 . 1 . 1 35 35 ASP CB C 13 40.944 0.500 . 1 . . . . A 35 ASP CB . 30312 1 431 . 1 . 1 35 35 ASP N N 15 117.576 0.500 . 1 . . . . A 35 ASP N . 30312 1 432 . 1 . 1 36 36 THR H H 1 7.370 0.030 . 1 . . . . A 36 THR H . 30312 1 433 . 1 . 1 36 36 THR HA H 1 4.386 0.030 . 1 . . . . A 36 THR HA . 30312 1 434 . 1 . 1 36 36 THR HB H 1 3.917 0.030 . 1 . . . . A 36 THR HB . 30312 1 435 . 1 . 1 36 36 THR HG21 H 1 0.903 0.030 . 1 . . . . A 36 THR HG21 . 30312 1 436 . 1 . 1 36 36 THR HG22 H 1 0.903 0.030 . 1 . . . . A 36 THR HG22 . 30312 1 437 . 1 . 1 36 36 THR HG23 H 1 0.903 0.030 . 1 . . . . A 36 THR HG23 . 30312 1 438 . 1 . 1 36 36 THR C C 13 171.371 0.500 . 1 . . . . A 36 THR C . 30312 1 439 . 1 . 1 36 36 THR CA C 13 61.111 0.500 . 1 . . . . A 36 THR CA . 30312 1 440 . 1 . 1 36 36 THR CB C 13 70.532 0.500 . 1 . . . . A 36 THR CB . 30312 1 441 . 1 . 1 36 36 THR CG2 C 13 20.822 0.500 . 1 . . . . A 36 THR CG2 . 30312 1 442 . 1 . 1 36 36 THR N N 15 113.958 0.500 . 1 . . . . A 36 THR N . 30312 1 443 . 1 . 1 37 37 LYS H H 1 8.092 0.030 . 1 . . . . A 37 LYS H . 30312 1 444 . 1 . 1 37 37 LYS HA H 1 5.128 0.030 . 1 . . . . A 37 LYS HA . 30312 1 445 . 1 . 1 37 37 LYS HB2 H 1 1.743 0.030 . 2 . . . . A 37 LYS HB2 . 30312 1 446 . 1 . 1 37 37 LYS HB3 H 1 1.676 0.030 . 2 . . . . A 37 LYS HB3 . 30312 1 447 . 1 . 1 37 37 LYS HG2 H 1 1.290 0.030 . 2 . . . . A 37 LYS HG2 . 30312 1 448 . 1 . 1 37 37 LYS HG3 H 1 1.249 0.030 . 2 . . . . A 37 LYS HG3 . 30312 1 449 . 1 . 1 37 37 LYS HD2 H 1 1.561 0.030 . 2 . . . . A 37 LYS HD2 . 30312 1 450 . 1 . 1 37 37 LYS HD3 H 1 1.561 0.030 . 2 . . . . A 37 LYS HD3 . 30312 1 451 . 1 . 1 37 37 LYS HE2 H 1 2.857 0.030 . 2 . . . . A 37 LYS HE2 . 30312 1 452 . 1 . 1 37 37 LYS HE3 H 1 2.857 0.030 . 2 . . . . A 37 LYS HE3 . 30312 1 453 . 1 . 1 37 37 LYS C C 13 174.527 0.500 . 1 . . . . A 37 LYS C . 30312 1 454 . 1 . 1 37 37 LYS CA C 13 54.518 0.500 . 1 . . . . A 37 LYS CA . 30312 1 455 . 1 . 1 37 37 LYS CB C 13 35.191 0.500 . 1 . . . . A 37 LYS CB . 30312 1 456 . 1 . 1 37 37 LYS CG C 13 24.272 0.500 . 1 . . . . A 37 LYS CG . 30312 1 457 . 1 . 1 37 37 LYS CD C 13 29.319 0.500 . 1 . . . . A 37 LYS CD . 30312 1 458 . 1 . 1 37 37 LYS CE C 13 41.890 0.500 . 1 . . . . A 37 LYS CE . 30312 1 459 . 1 . 1 37 37 LYS N N 15 123.359 0.500 . 1 . . . . A 37 LYS N . 30312 1 460 . 1 . 1 38 38 TYR H H 1 8.943 0.030 . 1 . . . . A 38 TYR H . 30312 1 461 . 1 . 1 38 38 TYR HA H 1 4.912 0.030 . 1 . . . . A 38 TYR HA . 30312 1 462 . 1 . 1 38 38 TYR HB2 H 1 2.541 0.030 . 1 . . . . A 38 TYR HB2 . 30312 1 463 . 1 . 1 38 38 TYR HB3 H 1 2.990 0.030 . 1 . . . . A 38 TYR HB3 . 30312 1 464 . 1 . 1 38 38 TYR HD1 H 1 6.773 0.030 . 1 . . . . A 38 TYR HD1 . 30312 1 465 . 1 . 1 38 38 TYR HD2 H 1 6.773 0.030 . 1 . . . . A 38 TYR HD2 . 30312 1 466 . 1 . 1 38 38 TYR HE1 H 1 6.628 0.030 . 1 . . . . A 38 TYR HE1 . 30312 1 467 . 1 . 1 38 38 TYR HE2 H 1 6.628 0.030 . 1 . . . . A 38 TYR HE2 . 30312 1 468 . 1 . 1 38 38 TYR C C 13 174.520 0.500 . 1 . . . . A 38 TYR C . 30312 1 469 . 1 . 1 38 38 TYR CA C 13 56.113 0.500 . 1 . . . . A 38 TYR CA . 30312 1 470 . 1 . 1 38 38 TYR CB C 13 41.016 0.500 . 1 . . . . A 38 TYR CB . 30312 1 471 . 1 . 1 38 38 TYR CD1 C 13 132.885 0.500 . 1 . . . . A 38 TYR CD1 . 30312 1 472 . 1 . 1 38 38 TYR CD2 C 13 132.885 0.500 . 1 . . . . A 38 TYR CD2 . 30312 1 473 . 1 . 1 38 38 TYR CE1 C 13 117.693 0.500 . 1 . . . . A 38 TYR CE1 . 30312 1 474 . 1 . 1 38 38 TYR CE2 C 13 117.693 0.500 . 1 . . . . A 38 TYR CE2 . 30312 1 475 . 1 . 1 38 38 TYR N N 15 120.920 0.500 . 1 . . . . A 38 TYR N . 30312 1 476 . 1 . 1 39 39 THR H H 1 8.754 0.030 . 1 . . . . A 39 THR H . 30312 1 477 . 1 . 1 39 39 THR HA H 1 4.971 0.030 . 1 . . . . A 39 THR HA . 30312 1 478 . 1 . 1 39 39 THR HB H 1 3.970 0.030 . 1 . . . . A 39 THR HB . 30312 1 479 . 1 . 1 39 39 THR HG21 H 1 1.193 0.030 . 1 . . . . A 39 THR HG21 . 30312 1 480 . 1 . 1 39 39 THR HG22 H 1 1.193 0.030 . 1 . . . . A 39 THR HG22 . 30312 1 481 . 1 . 1 39 39 THR HG23 H 1 1.193 0.030 . 1 . . . . A 39 THR HG23 . 30312 1 482 . 1 . 1 39 39 THR C C 13 173.348 0.500 . 1 . . . . A 39 THR C . 30312 1 483 . 1 . 1 39 39 THR CA C 13 62.059 0.500 . 1 . . . . A 39 THR CA . 30312 1 484 . 1 . 1 39 39 THR CB C 13 70.233 0.500 . 1 . . . . A 39 THR CB . 30312 1 485 . 1 . 1 39 39 THR CG2 C 13 22.268 0.500 . 1 . . . . A 39 THR CG2 . 30312 1 486 . 1 . 1 39 39 THR N N 15 118.883 0.500 . 1 . . . . A 39 THR N . 30312 1 487 . 1 . 1 40 40 LEU H H 1 9.244 0.030 . 1 . . . . A 40 LEU H . 30312 1 488 . 1 . 1 40 40 LEU HA H 1 4.836 0.030 . 1 . . . . A 40 LEU HA . 30312 1 489 . 1 . 1 40 40 LEU HB2 H 1 1.749 0.030 . 2 . . . . A 40 LEU HB2 . 30312 1 490 . 1 . 1 40 40 LEU HB3 H 1 1.694 0.030 . 2 . . . . A 40 LEU HB3 . 30312 1 491 . 1 . 1 40 40 LEU HG H 1 1.612 0.030 . 1 . . . . A 40 LEU HG . 30312 1 492 . 1 . 1 40 40 LEU HD11 H 1 0.935 0.030 . 1 . . . . A 40 LEU HD11 . 30312 1 493 . 1 . 1 40 40 LEU HD12 H 1 0.935 0.030 . 1 . . . . A 40 LEU HD12 . 30312 1 494 . 1 . 1 40 40 LEU HD13 H 1 0.935 0.030 . 1 . . . . A 40 LEU HD13 . 30312 1 495 . 1 . 1 40 40 LEU HD21 H 1 0.948 0.030 . 1 . . . . A 40 LEU HD21 . 30312 1 496 . 1 . 1 40 40 LEU HD22 H 1 0.948 0.030 . 1 . . . . A 40 LEU HD22 . 30312 1 497 . 1 . 1 40 40 LEU HD23 H 1 0.948 0.030 . 1 . . . . A 40 LEU HD23 . 30312 1 498 . 1 . 1 40 40 LEU C C 13 175.464 0.500 . 1 . . . . A 40 LEU C . 30312 1 499 . 1 . 1 40 40 LEU CA C 13 54.174 0.500 . 1 . . . . A 40 LEU CA . 30312 1 500 . 1 . 1 40 40 LEU CB C 13 43.092 0.500 . 1 . . . . A 40 LEU CB . 30312 1 501 . 1 . 1 40 40 LEU CG C 13 27.007 0.500 . 1 . . . . A 40 LEU CG . 30312 1 502 . 1 . 1 40 40 LEU CD1 C 13 25.806 0.500 . 1 . . . . A 40 LEU CD1 . 30312 1 503 . 1 . 1 40 40 LEU CD2 C 13 24.427 0.500 . 1 . . . . A 40 LEU CD2 . 30312 1 504 . 1 . 1 40 40 LEU N N 15 129.280 0.500 . 1 . . . . A 40 LEU N . 30312 1 505 . 1 . 1 41 41 CYS H H 1 8.703 0.030 . 1 . . . . A 41 CYS H . 30312 1 506 . 1 . 1 41 41 CYS HA H 1 4.949 0.030 . 1 . . . . A 41 CYS HA . 30312 1 507 . 1 . 1 41 41 CYS HB2 H 1 3.258 0.030 . 2 . . . . A 41 CYS HB2 . 30312 1 508 . 1 . 1 41 41 CYS HB3 H 1 2.917 0.030 . 2 . . . . A 41 CYS HB3 . 30312 1 509 . 1 . 1 41 41 CYS CA C 13 56.569 0.500 . 1 . . . . A 41 CYS CA . 30312 1 510 . 1 . 1 41 41 CYS CB C 13 45.794 0.500 . 1 . . . . A 41 CYS CB . 30312 1 511 . 1 . 1 41 41 CYS N N 15 129.955 0.500 . 1 . . . . A 41 CYS N . 30312 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 30312 _Spectral_peak_list.ID 1 _Spectral_peak_list.Name . _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _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 . _Spectral_peak_list.Chem_shift_reference_label . _Spectral_peak_list.Experiment_ID 6 _Spectral_peak_list.Experiment_name '3D 15N/13Caliphatic/13Caromatic-edited [1H,1H]-NOESY' _Spectral_peak_list.Experiment_class . _Spectral_peak_list.Experiment_type . _Spectral_peak_list.Number_of_spectral_dimensions 3 _Spectral_peak_list.Chemical_shift_list . _Spectral_peak_list.Assigned_chem_shift_list_ID . _Spectral_peak_list.Assigned_chem_shift_list_label . _Spectral_peak_list.Details . _Spectral_peak_list.Text_data_format text _Spectral_peak_list.Text_data ; # Number of dimensions 3 #INAME 1 HC #INAME 2 H #INAME 3 C #SPECTRUM C13NOESY HC H C 1 4.322 4.092 56.862 0 U 1.921e+04 0.00e+00 - 0 512 518 515 0 2 4.096 4.242 63.612 0 U 6.490e+04 0.00e+00 - 0 518 513 516 0 3 4.246 4.089 63.608 0 U 6.126e+04 0.00e+00 - 0 513 518 516 0 4 4.273 8.692 57.610 0 U 5.873e+03 0.00e+00 - 0 437 37 177 0 5 4.272 1.909 57.632 0 U 7.011e+03 0.00e+00 - 0 437 467 177 0 6 2.052 8.696 29.342 0 U 1.067e+04 0.00e+00 - 0 478 37 182 0 7 2.096 8.406 29.145 0 U 3.078e+03 0.00e+00 - 0 507 53 174 0 8 2.095 8.269 29.145 0 U 5.807e+03 0.00e+00 - 0 507 33 174 0 9 2.092 4.264 28.682 0 U 4.753e+03 0.00e+00 - 0 519 437 178 0 10 2.095 4.147 29.143 0 U 3.787e+03 0.00e+00 - 0 507 447 174 0 11 2.095 4.028 29.173 0 U 6.296e+03 0.00e+00 - 0 507 445 174 0 12 2.410 8.404 32.938 0 U 4.375e+03 0.00e+00 - 0 488 53 228 0 13 2.426 4.266 33.589 0 U 2.059e+03 0.00e+00 - 0 521 437 520 0 14 2.411 2.686 33.013 0 U 6.033e+03 0.00e+00 - 0 488 554 228 0 15 2.411 1.901 32.931 0 U 1.722e+04 0.00e+00 - 0 488 503 228 0 16 2.145 8.697 28.679 0 U 1.722e+03 0.00e+00 - 0 469 37 178 0 17 2.143 4.266 28.614 0 U 4.826e+03 0.00e+00 - 0 469 437 178 0 18 2.147 2.403 28.782 0 U 7.252e+03 0.00e+00 - 0 469 521 178 0 19 2.166 2.371 29.416 0 U 1.065e+04 0.00e+00 - 0 496 614 274 0 20 4.211 8.820 58.608 0 U 1.206e+04 0.00e+00 - 0 455 73 198 0 21 4.227 8.694 58.357 0 U 5.374e+03 0.00e+00 - 0 454 37 181 0 22 4.226 8.138 58.339 0 U 9.249e+03 0.00e+00 - 0 0 0 0 0 23 4.211 7.097 58.631 0 U 1.030e+04 0.00e+00 - 0 455 45 198 0 24 4.227 2.345 58.359 0 U 6.492e+03 0.00e+00 - 0 454 522 181 0 25 4.226 2.045 58.357 0 U 1.477e+04 0.00e+00 - 0 454 478 181 0 26 4.210 1.883 58.578 0 U 2.994e+04 0.00e+00 - 0 0 0 0 0 27 4.197 1.771 58.451 0 U 4.608e+03 0.00e+00 - 0 435 526 270 0 28 4.211 1.458 58.625 0 U 6.934e+03 0.00e+00 - 0 0 0 0 0 29 2.052 8.137 29.339 0 U 4.521e+03 0.00e+00 - 0 478 71 182 0 30 2.052 4.225 29.339 0 U 1.240e+04 0.00e+00 - 0 478 454 182 0 31 2.052 2.340 29.361 0 U 2.471e+04 0.00e+00 - 0 478 522 182 0 32 2.378 8.776 35.932 0 U 3.203e+03 0.00e+00 - 0 614 25 612 0 33 2.351 8.696 35.897 0 U 2.792e+03 0.00e+00 - 0 522 37 523 0 34 2.360 8.460 35.708 0 U 1.658e+03 0.00e+00 - 0 595 27 594 0 35 2.351 8.137 35.941 0 U 1.385e+03 0.00e+00 - 0 522 71 523 0 36 2.359 4.560 35.675 0 U 3.681e+03 0.00e+00 - 0 595 422 594 0 37 2.351 4.223 35.914 0 U 5.339e+03 0.00e+00 - 0 522 454 523 0 38 2.359 2.115 35.719 0 U 5.320e+04 0.00e+00 - 0 0 0 0 0 39 4.299 8.272 68.547 0 U 8.509e+03 0.00e+00 - 0 468 33 380 0 40 4.299 8.140 68.571 0 U 1.195e+04 0.00e+00 - 0 468 75 380 0 41 4.271 4.126 68.478 0 U 1.975e+04 0.00e+00 - 0 517 431 251 0 42 4.271 1.188 68.487 0 U 1.826e+04 0.00e+00 - 0 517 547 251 0 43 4.125 8.283 64.393 0 U 6.036e+03 0.00e+00 - 0 0 0 0 0 44 4.126 8.131 64.384 0 U 7.176e+03 0.00e+00 - 0 431 71 250 0 45 4.125 4.258 64.300 0 U 2.088e+04 0.00e+00 - 0 431 517 250 0 46 4.126 1.893 64.361 0 U 5.889e+03 0.00e+00 - 0 0 0 0 0 47 4.125 1.187 64.377 0 U 1.269e+04 0.00e+00 - 0 431 547 250 0 48 1.195 9.238 22.283 0 U 8.109e+03 0.00e+00 - 0 657 3 656 0 49 1.195 9.100 22.239 0 U 4.696e+03 0.00e+00 - 0 657 29 656 0 50 1.194 8.745 22.234 0 U 5.447e+03 0.00e+00 - 0 657 49 656 0 51 1.192 8.277 21.997 0 U 3.902e+03 0.00e+00 - 0 0 0 0 0 52 1.192 8.137 21.937 0 U 8.963e+03 0.00e+00 - 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0 430 470 262 0 1192 4.389 3.914 61.111 0 U 1.017e+04 0.00e+00 - 0 430 466 262 0 1193 3.917 6.622 70.594 0 U 1.412e+03 0.00e+00 - 0 466 654 263 0 1194 0.903 8.762 20.822 0 U 1.458e+03 0.00e+00 - 0 643 13 642 0 1195 5.128 8.089 54.505 0 U 3.311e+03 0.00e+00 - 0 438 21 376 0 1196 5.128 8.776 54.542 0 U 3.502e+03 0.00e+00 - 0 438 13 376 0 1197 5.129 1.249 54.498 0 U 1.943e+03 0.00e+00 - 0 438 649 376 0 1198 5.129 1.290 54.498 0 U 1.612e+03 0.00e+00 - 0 438 648 376 0 1199 5.129 1.545 54.498 0 U 2.016e+03 0.00e+00 - 0 0 0 0 0 1200 5.128 1.676 54.566 0 U 6.243e+03 0.00e+00 - 0 438 470 376 0 1201 5.128 1.745 54.566 0 U 5.463e+03 0.00e+00 - 0 438 644 376 0 1202 1.747 1.561 35.191 0 U 8.112e+03 0.00e+00 - 0 644 650 377 0 1203 1.676 1.561 35.191 0 U 7.941e+03 0.00e+00 - 0 470 650 377 0 1204 1.677 2.849 35.235 0 U 7.065e+02 0.00e+00 - 0 470 651 377 0 1205 1.676 3.145 35.229 0 U 5.768e+02 0.00e+00 - 0 470 636 377 0 1206 1.752 8.762 35.216 0 U 6.210e+02 0.00e+00 - 0 644 13 377 0 1207 1.757 4.381 35.186 0 U 7.647e+02 0.00e+00 - 0 644 430 377 0 1208 1.294 4.901 24.272 0 U 7.777e+02 0.00e+00 - 0 648 426 645 0 1209 1.293 1.732 24.272 0 U 2.763e+03 0.00e+00 - 0 648 644 645 0 1210 1.247 1.733 24.272 0 U 2.557e+03 0.00e+00 - 0 649 644 645 0 1211 1.561 8.081 29.319 0 U 7.316e+02 0.00e+00 - 0 650 21 646 0 1212 2.860 1.676 41.812 0 U 1.061e+03 0.00e+00 - 0 651 470 647 0 1213 2.860 1.737 41.812 0 U 1.218e+03 0.00e+00 - 0 651 644 647 0 1214 2.994 6.640 40.984 0 U 8.637e+02 0.00e+00 - 0 491 654 185 0 1215 1.193 1.705 22.146 0 U 1.959e+03 0.00e+00 - 0 0 0 0 0 1216 1.193 1.641 22.128 0 U 1.963e+03 0.00e+00 - 0 547 527 548 0 1217 1.701 6.779 43.013 0 U 5.385e+02 0.00e+00 - 0 459 652 128 0 1218 1.615 0.507 26.964 0 U 8.858e+02 0.00e+00 - 0 662 626 659 0 1219 0.932 4.859 25.806 0 U 1.869e+03 0.00e+00 - 0 663 420 660 0 1220 0.935 8.719 25.806 0 U 1.930e+03 0.00e+00 - 0 663 1 660 0 1221 0.946 7.204 24.331 0 U 1.472e+03 0.00e+00 - 0 664 590 661 0 1222 0.948 6.935 24.331 0 U 1.398e+03 0.00e+00 - 0 664 592 661 0 1223 0.946 6.622 24.331 0 U 1.614e+03 0.00e+00 - 0 664 654 661 0 1224 0.947 2.537 24.370 0 U 1.631e+03 0.00e+00 - 0 664 506 661 0 1225 0.949 2.679 24.452 0 U 9.625e+02 0.00e+00 - 0 664 554 661 0 1226 0.947 1.749 24.331 0 U 5.288e+03 0.00e+00 - 0 664 658 661 0 1227 2.939 4.045 41.756 0 U 1.180e+03 0.00e+00 - 0 570 445 567 0 1228 2.909 0.776 33.189 0 U 6.458e+02 0.00e+00 - 0 553 599 552 0 1229 2.696 0.767 33.189 0 U 8.449e+02 0.00e+00 - 0 554 599 552 0 1230 0.873 2.975 22.384 0 U 5.574e+02 0.00e+00 - 0 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-aliphatic . . 11 ppm . . . 4.7 . . 30312 1 2 . . H 1 H . . 11 ppm . . . 1.7 . . 30312 1 3 . . C 13 C-aliphatic . folded 44 ppm . . . 72 . . 30312 1 stop_ save_ save_spectral_peak_list_2 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_list_2 _Spectral_peak_list.Entry_ID 30312 _Spectral_peak_list.ID 2 _Spectral_peak_list.Name . _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _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 . _Spectral_peak_list.Chem_shift_reference_label . _Spectral_peak_list.Experiment_ID 6 _Spectral_peak_list.Experiment_name '3D 15N/13Caliphatic/13Caromatic-edited [1H,1H]-NOESY' _Spectral_peak_list.Experiment_class . _Spectral_peak_list.Experiment_type . _Spectral_peak_list.Number_of_spectral_dimensions 3 _Spectral_peak_list.Chemical_shift_list . _Spectral_peak_list.Assigned_chem_shift_list_ID . _Spectral_peak_list.Assigned_chem_shift_list_label . _Spectral_peak_list.Details . _Spectral_peak_list.Text_data_format text _Spectral_peak_list.Text_data ; # Number of dimensions 3 #INAME 1 HC #INAME 2 H #INAME 3 C #SPECTRUM C13NOESY HC H C 1 7.212 6.939 130.986 0 U 2.793e+04 0.00e+00 - 0 590 592 591 0 2 7.210 2.720 131.025 0 U 4.842e+01 0.00e+00 - 0 0 0 0 0 3 7.210 2.064 131.005 0 U 2.283e+03 0.00e+00 - 0 590 556 591 0 4 7.214 1.908 131.070 0 U 1.184e+03 0.00e+00 - 0 590 503 591 0 5 7.208 1.686 130.919 0 U 1.434e+03 0.00e+00 - 0 590 490 591 0 6 7.212 1.398 130.979 0 U 3.032e+03 0.00e+00 - 0 590 576 591 0 7 7.211 0.932 130.951 0 U 5.157e+03 0.00e+00 - 0 590 663 591 0 8 7.211 0.511 130.999 0 U 3.109e+03 0.00e+00 - 0 0 0 0 0 9 7.214 0.336 131.013 0 U 1.831e+03 0.00e+00 - 0 590 628 591 0 10 7.339 7.968 132.124 0 U 7.067e+03 0.00e+00 - 0 588 47 589 0 11 7.339 4.898 132.129 0 U 9.078e+03 0.00e+00 - 0 588 441 589 0 12 7.339 4.543 132.141 0 U 5.398e+03 0.00e+00 - 0 588 440 589 0 13 7.339 3.409 132.095 0 U 2.079e+03 0.00e+00 - 0 588 486 589 0 14 7.339 3.097 132.141 0 U 1.484e+04 0.00e+00 - 0 588 489 589 0 15 7.339 2.746 132.119 0 U 1.718e+04 0.00e+00 - 0 588 504 589 0 16 7.338 2.403 132.097 0 U 2.201e+03 0.00e+00 - 0 588 488 589 0 17 7.340 1.901 132.118 0 U 5.381e+03 0.00e+00 - 0 588 503 589 0 18 7.338 1.686 132.128 0 U 3.743e+03 0.00e+00 - 0 588 490 589 0 19 7.339 1.456 132.132 0 U 5.093e+03 0.00e+00 - 0 588 505 589 0 20 7.339 0.920 132.133 0 U 6.755e+03 0.00e+00 - 0 588 600 589 0 21 7.339 0.511 132.127 0 U 6.973e+03 0.00e+00 - 0 588 626 589 0 22 7.339 0.333 132.117 0 U 7.100e+03 0.00e+00 - 0 588 628 589 0 23 6.944 7.204 128.867 0 U 3.282e+04 0.00e+00 - 0 592 590 593 0 24 6.943 2.713 128.790 0 U 1.472e+03 0.00e+00 - 0 0 0 0 0 25 6.945 2.053 128.893 0 U 9.397e+02 0.00e+00 - 0 592 556 593 0 26 6.944 1.374 128.791 0 U 1.247e+03 0.00e+00 - 0 592 577 593 0 27 6.943 0.930 128.875 0 U 3.398e+03 0.00e+00 - 0 592 663 593 0 28 6.944 0.511 128.828 0 U 1.212e+03 0.00e+00 - 0 592 626 593 0 29 8.605 4.796 136.085 0 U 1.931e+03 0.00e+00 - 0 0 0 0 0 30 8.606 3.888 136.089 0 U 1.043e+03 0.00e+00 - 0 0 0 0 0 31 7.293 4.484 119.730 0 U 2.578e+03 0.00e+00 - 0 670 451 671 0 32 7.292 4.150 119.640 0 U 1.323e+03 0.00e+00 - 0 670 453 671 0 33 7.292 3.545 119.654 0 U 4.130e+03 0.00e+00 - 0 670 495 671 0 34 7.292 3.338 119.695 0 U 3.692e+03 0.00e+00 - 0 670 510 671 0 35 6.626 6.760 117.655 0 U 1.013e+05 0.00e+00 - 0 654 652 655 0 36 6.627 4.914 117.710 0 U 1.493e+03 0.00e+00 - 0 0 0 0 0 37 6.625 3.910 117.621 0 U 3.305e+03 0.00e+00 - 0 654 466 655 0 38 6.626 2.977 117.668 0 U 2.975e+03 0.00e+00 - 0 654 491 655 0 39 6.626 2.536 117.681 0 U 2.363e+03 0.00e+00 - 0 654 506 655 0 40 6.626 2.062 117.630 0 U 2.411e+03 0.00e+00 - 0 654 556 655 0 41 6.627 1.891 117.611 0 U 1.837e+03 0.00e+00 - 0 654 503 655 0 42 6.626 1.713 117.699 0 U 2.765e+03 0.00e+00 - 0 654 459 655 0 43 6.626 1.579 117.647 0 U 3.820e+03 0.00e+00 - 0 654 463 655 0 44 6.626 0.914 117.646 0 U 1.274e+04 0.00e+00 - 0 0 0 0 0 45 6.626 0.510 117.633 0 U 2.462e+03 0.00e+00 - 0 654 626 655 0 46 6.627 0.333 117.689 0 U 4.459e+03 0.00e+00 - 0 654 628 655 0 47 6.778 9.111 132.993 0 U 1.549e+03 0.00e+00 - 0 652 11 653 0 48 6.777 8.937 133.010 0 U 6.089e+03 0.00e+00 - 0 652 39 653 0 49 6.778 8.752 132.994 0 U 3.233e+03 0.00e+00 - 0 0 0 0 0 50 6.778 6.627 132.997 0 U 6.872e+04 0.00e+00 - 0 652 654 653 0 51 6.779 5.117 132.997 0 U 2.811e+03 0.00e+00 - 0 652 438 653 0 52 6.778 4.913 133.006 0 U 7.419e+03 0.00e+00 - 0 652 443 653 0 53 6.778 2.984 133.002 0 U 1.645e+04 0.00e+00 - 0 652 491 653 0 54 6.778 2.538 133.003 0 U 1.620e+04 0.00e+00 - 0 652 506 653 0 55 6.777 1.567 133.002 0 U 1.134e+04 0.00e+00 - 0 652 463 653 0 56 6.778 0.924 133.002 0 U 1.006e+04 0.00e+00 - 0 0 0 0 0 57 6.777 0.512 133.007 0 U 4.231e+03 0.00e+00 - 0 652 626 653 0 58 6.778 0.333 133.001 0 U 9.191e+03 0.00e+00 - 0 652 628 653 0 59 8.610 4.145 136.048 0 U 8.089e+02 0.00e+00 - 0 668 453 669 0 60 7.338 2.054 132.141 0 U 1.514e+03 0.00e+00 - 0 588 556 589 0 61 7.340 0.773 132.141 0 U 1.355e+03 0.00e+00 - 0 588 599 589 0 62 7.340 1.022 132.141 0 U 1.021e+03 0.00e+00 - 0 588 578 589 0 63 7.338 3.975 131.915 0 U 8.901e+02 0.00e+00 - 0 588 452 589 0 64 7.339 6.932 132.125 0 U 3.709e+03 0.00e+00 - 0 588 592 589 0 65 7.338 7.211 132.125 0 U 4.711e+04 0.00e+00 - 0 588 590 589 0 66 7.211 2.899 131.038 0 U 7.680e+02 0.00e+00 - 0 590 553 591 0 67 7.211 3.088 131.038 0 U 9.397e+02 0.00e+00 - 0 590 489 591 0 68 7.211 7.327 131.038 0 U 3.918e+04 0.00e+00 - 0 590 588 591 0 69 7.218 6.626 131.038 0 U 1.514e+03 0.00e+00 - 0 590 654 591 0 70 7.211 4.537 131.038 0 U 8.591e+02 0.00e+00 - 0 590 440 591 0 71 7.209 4.896 131.038 0 U 7.376e+02 0.00e+00 - 0 590 441 591 0 72 7.213 7.971 131.038 0 U 6.242e+02 0.00e+00 - 0 590 47 591 0 73 6.943 0.318 128.890 0 U 5.881e+02 0.00e+00 - 0 592 628 593 0 74 6.943 7.334 128.890 0 U 6.662e+03 0.00e+00 - 0 592 588 593 0 75 6.778 9.248 133.024 0 U 7.523e+02 0.00e+00 - 0 0 0 0 0 76 6.778 1.206 133.024 0 U 8.360e+02 0.00e+00 - 0 0 0 0 0 77 6.778 1.722 133.024 0 U 4.004e+03 0.00e+00 - 0 0 0 0 0 78 6.778 2.065 133.024 0 U 1.393e+03 0.00e+00 - 0 652 556 653 0 79 6.776 3.918 132.916 0 U 9.043e+02 0.00e+00 - 0 652 466 653 0 80 7.292 7.996 119.677 0 U 6.744e+02 0.00e+00 - 0 670 79 671 0 81 7.292 4.645 119.677 0 U 7.982e+02 0.00e+00 - 0 670 458 671 0 82 7.292 4.790 119.677 0 U 6.351e+02 0.00e+00 - 0 0 0 0 0 83 7.292 4.262 119.677 0 U 6.151e+02 0.00e+00 - 0 0 0 0 0 84 6.626 8.931 117.722 0 U 8.279e+02 0.00e+00 - 0 654 39 655 0 85 6.626 8.751 117.722 0 U 8.801e+02 0.00e+00 - 0 0 0 0 0 86 6.628 3.523 117.722 0 U 1.094e+03 0.00e+00 - 0 654 493 655 0 87 6.623 4.805 117.675 0 U 1.275e+03 0.00e+00 - 0 0 0 0 0 88 6.626 5.113 117.665 0 U 8.581e+02 0.00e+00 - 0 654 438 655 0 89 6.626 7.205 117.616 0 U 3.312e+03 0.00e+00 - 0 654 590 655 0 90 6.626 1.441 117.616 0 U 1.414e+03 0.00e+00 - 0 0 0 0 0 91 6.629 2.652 117.616 0 U 6.573e+02 0.00e+00 - 0 654 501 655 0 92 6.626 3.069 117.616 0 U 2.344e+03 0.00e+00 - 0 654 508 655 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-aromatic . . 11 ppm . . . 4.7 . . 30312 2 2 . . H 1 H . . 11 ppm . . . 4.7 . . 30312 2 3 . . C 13 C-aromatic . folded 44 ppm . . . 204 . . 30312 2 stop_ save_ save_spectral_peak_list_3 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_list_3 _Spectral_peak_list.Entry_ID 30312 _Spectral_peak_list.ID 3 _Spectral_peak_list.Name . _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _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 . _Spectral_peak_list.Chem_shift_reference_label . _Spectral_peak_list.Experiment_ID 6 _Spectral_peak_list.Experiment_name '3D 15N/13Caliphatic/13Caromatic-edited [1H,1H]-NOESY' _Spectral_peak_list.Experiment_class . _Spectral_peak_list.Experiment_type . _Spectral_peak_list.Number_of_spectral_dimensions 3 _Spectral_peak_list.Chemical_shift_list . _Spectral_peak_list.Assigned_chem_shift_list_ID . _Spectral_peak_list.Assigned_chem_shift_list_label . _Spectral_peak_list.Details . _Spectral_peak_list.Text_data_format text _Spectral_peak_list.Text_data ; # Number of dimensions 3 #INAME 1 HN #INAME 2 H #INAME 3 N #SPECTRUM N15NOESY HN H N 1 6.914 7.576 112.070 0 U 2.440e+05 0.00e+00 - 0 676 678 677 0 2 6.914 2.424 111.939 0 U 9.861e+02 0.00e+00 - 0 676 521 677 0 3 9.180 4.312 121.125 0 U 4.535e+02 0.00e+00 - 0 35 512 36 0 4 7.581 6.908 112.073 0 U 2.414e+05 0.00e+00 - 0 0 0 0 0 5 7.581 2.425 112.063 0 U 8.231e+02 0.00e+00 - 0 678 521 677 0 6 8.703 8.137 120.908 0 U 9.624e+03 0.00e+00 - 0 0 0 0 0 7 8.702 4.247 120.894 0 U 2.492e+04 0.00e+00 - 0 0 0 0 0 8 8.702 2.347 120.898 0 U 7.318e+03 0.00e+00 - 0 37 522 38 0 9 8.702 2.052 120.892 0 U 3.222e+04 0.00e+00 - 0 37 478 38 0 10 8.702 1.189 120.916 0 U 1.067e+03 0.00e+00 - 0 37 547 38 0 11 8.142 8.695 115.055 0 U 8.446e+03 0.00e+00 - 0 71 37 72 0 12 8.148 8.577 114.613 0 U 2.986e+03 0.00e+00 - 0 0 0 0 0 13 8.146 8.277 114.837 0 U 3.163e+04 0.00e+00 - 0 0 0 0 0 14 8.143 4.246 115.029 0 U 2.082e+04 0.00e+00 - 0 0 0 0 0 15 8.144 4.126 114.871 0 U 1.216e+04 0.00e+00 - 0 0 0 0 0 16 8.148 3.812 114.605 0 U 1.247e+04 0.00e+00 - 0 75 436 76 0 17 8.148 3.312 114.608 0 U 1.938e+04 0.00e+00 - 0 75 479 76 0 18 8.143 2.345 115.046 0 U 2.553e+03 0.00e+00 - 0 71 522 72 0 19 8.143 2.046 115.060 0 U 1.130e+04 0.00e+00 - 0 71 478 72 0 20 8.146 1.905 114.782 0 U 3.811e+03 0.00e+00 - 0 0 0 0 0 21 8.149 1.715 114.672 0 U 1.886e+03 0.00e+00 - 0 0 0 0 0 22 8.143 1.188 115.075 0 U 1.260e+04 0.00e+00 - 0 71 547 72 0 23 8.287 8.677 123.268 0 U 1.344e+03 0.00e+00 - 0 23 37 24 0 24 8.287 8.135 123.267 0 U 2.606e+04 0.00e+00 - 0 0 0 0 0 25 8.287 4.163 123.262 0 U 1.647e+04 0.00e+00 - 0 23 435 24 0 26 8.288 3.308 123.270 0 U 1.288e+03 0.00e+00 - 0 23 479 24 0 27 8.287 3.205 123.253 0 U 1.737e+03 0.00e+00 - 0 0 0 0 0 28 8.286 2.338 123.255 0 U 1.196e+03 0.00e+00 - 0 23 522 24 0 29 8.287 1.906 123.263 0 U 3.214e+04 0.00e+00 - 0 23 467 24 0 30 8.287 1.765 123.271 0 U 1.062e+04 0.00e+00 - 0 23 526 24 0 31 8.287 1.642 123.258 0 U 6.930e+03 0.00e+00 - 0 23 527 24 0 32 8.288 1.185 123.266 0 U 3.648e+03 0.00e+00 - 0 23 547 24 0 33 7.396 1.904 112.025 0 U 2.507e+03 0.00e+00 - 0 680 467 681 0 34 7.396 1.758 111.961 0 U 1.206e+03 0.00e+00 - 0 680 526 681 0 35 7.394 1.642 112.053 0 U 1.256e+03 0.00e+00 - 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0 5 452 6 0 476 8.823 8.456 128.071 0 U 1.759e+03 0.00e+00 - 0 5 27 6 0 477 8.826 9.200 128.014 0 U 1.097e+03 0.00e+00 - 0 5 7 6 0 478 8.826 9.237 128.014 0 U 1.107e+03 0.00e+00 - 0 0 0 0 0 479 9.219 1.497 127.867 0 U 2.000e+03 0.00e+00 - 0 7 610 8 0 480 9.219 2.088 127.867 0 U 1.727e+03 0.00e+00 - 0 7 639 8 0 481 7.304 1.490 112.080 0 U 2.928e+03 0.00e+00 - 0 682 610 683 0 482 7.304 1.583 112.080 0 U 2.266e+03 0.00e+00 - 0 682 611 683 0 483 7.304 1.756 112.080 0 U 1.271e+03 0.00e+00 - 0 682 499 683 0 484 7.304 1.887 112.080 0 U 1.503e+03 0.00e+00 - 0 682 484 683 0 485 7.305 2.110 112.080 0 U 6.497e+02 0.00e+00 - 0 682 596 683 0 486 7.305 3.147 112.080 0 U 9.680e+03 0.00e+00 - 0 682 609 683 0 487 9.123 8.775 123.853 0 U 6.226e+02 0.00e+00 - 0 19 15 20 0 488 8.628 1.739 124.770 0 U 6.980e+02 0.00e+00 - 0 17 526 18 0 489 8.626 1.913 124.833 0 U 6.536e+02 0.00e+00 - 0 17 467 18 0 490 8.627 5.430 124.896 0 U 5.758e+02 0.00e+00 - 0 0 0 0 0 491 8.616 1.190 115.149 0 U 9.350e+02 0.00e+00 - 0 69 547 70 0 492 8.616 2.807 115.149 0 U 8.101e+02 0.00e+00 - 0 69 616 70 0 493 8.618 7.997 115.149 0 U 1.346e+03 0.00e+00 - 0 69 79 70 0 494 7.684 2.527 117.489 0 U 7.145e+02 0.00e+00 - 0 61 500 62 0 495 7.683 4.136 117.489 0 U 7.124e+02 0.00e+00 - 0 61 453 62 0 496 8.218 4.154 116.314 0 U 6.452e+02 0.00e+00 - 0 65 453 66 0 497 8.229 7.666 116.314 0 U 1.531e+03 0.00e+00 - 0 65 61 66 0 498 8.229 8.618 116.314 0 U 2.054e+03 0.00e+00 - 0 0 0 0 0 499 8.226 9.086 116.314 0 U 1.241e+03 0.00e+00 - 0 65 29 66 0 500 9.096 0.870 122.107 0 U 1.834e+03 0.00e+00 - 0 29 619 30 0 501 9.096 4.765 122.107 0 U 8.070e+02 0.00e+00 - 0 29 428 30 0 502 9.096 8.213 122.107 0 U 6.934e+02 0.00e+00 - 0 29 65 30 0 503 9.096 9.229 122.107 0 U 4.796e+03 0.00e+00 - 0 29 3 30 0 504 9.106 8.786 122.000 0 U 1.455e+03 0.00e+00 - 0 29 15 30 0 505 9.115 2.070 126.530 0 U 2.865e+03 0.00e+00 - 0 11 639 12 0 506 9.115 8.775 126.530 0 U 2.312e+03 0.00e+00 - 0 11 15 12 0 507 9.260 0.765 127.285 0 U 9.568e+02 0.00e+00 - 0 9 599 10 0 508 9.265 3.407 127.172 0 U 1.280e+03 0.00e+00 - 0 9 486 10 0 509 9.262 5.103 127.172 0 U 1.002e+03 0.00e+00 - 0 0 0 0 0 510 9.262 8.772 127.172 0 U 1.437e+03 0.00e+00 - 0 9 13 10 0 511 7.369 1.520 114.063 0 U 5.829e+02 0.00e+00 - 0 77 635 78 0 512 7.369 1.741 114.063 0 U 6.994e+02 0.00e+00 - 0 77 644 78 0 513 7.369 4.031 114.063 0 U 1.320e+03 0.00e+00 - 0 77 640 78 0 514 8.093 6.770 123.332 0 U 9.222e+02 0.00e+00 - 0 21 652 22 0 515 8.093 7.368 123.332 0 U 1.850e+03 0.00e+00 - 0 21 77 22 0 516 8.093 8.754 123.332 0 U 8.336e+02 0.00e+00 - 0 21 13 22 0 517 8.943 4.566 120.920 0 U 8.341e+02 0.00e+00 - 0 39 424 40 0 518 8.943 8.456 120.920 0 U 1.571e+03 0.00e+00 - 0 0 0 0 0 519 8.943 8.078 120.920 0 U 1.294e+03 0.00e+00 - 0 39 21 40 0 520 8.755 9.234 118.856 0 U 1.975e+03 0.00e+00 - 0 49 3 50 0 521 8.696 1.188 129.955 0 U 7.356e+02 0.00e+00 - 0 1 657 2 0 522 8.704 9.254 129.968 0 U 1.134e+03 0.00e+00 - 0 1 3 2 0 523 8.272 2.296 121.082 0 U 4.083e+03 0.00e+00 - 0 33 551 34 0 524 8.414 0.957 118.713 0 U 1.025e+03 0.00e+00 - 0 0 0 0 0 525 8.420 1.533 118.713 0 U 8.969e+02 0.00e+00 - 0 53 541 54 0 526 8.417 3.311 118.713 0 U 7.437e+02 0.00e+00 - 0 53 479 54 0 527 8.414 4.037 118.749 0 U 4.134e+03 0.00e+00 - 0 53 445 54 0 528 8.414 4.110 118.749 0 U 3.070e+03 0.00e+00 - 0 53 456 54 0 529 8.339 1.896 119.634 0 U 2.041e+04 0.00e+00 - 0 0 0 0 0 530 8.339 1.963 119.634 0 U 1.806e+04 0.00e+00 - 0 43 606 44 0 531 7.369 3.973 115.979 0 U 6.713e+03 0.00e+00 - 0 67 452 68 0 532 7.740 1.362 118.925 0 U 1.211e+03 0.00e+00 - 0 51 577 52 0 533 7.976 4.043 119.169 0 U 1.558e+03 0.00e+00 - 0 0 0 0 0 534 7.976 4.208 119.169 0 U 7.643e+02 0.00e+00 - 0 47 455 48 0 535 7.976 3.411 119.169 0 U 7.909e+02 0.00e+00 - 0 47 486 48 0 536 7.976 7.222 119.169 0 U 1.206e+03 0.00e+00 - 0 47 590 48 0 537 8.825 6.988 114.987 0 U 2.958e+02 0.00e+00 - 0 73 604 74 0 538 6.988 4.883 112.945 0 U 6.191e+02 0.00e+00 - 0 604 450 603 0 539 6.991 8.825 112.944 0 U 8.542e+02 0.00e+00 - 0 604 73 603 0 540 7.852 2.752 117.191 0 U 1.541e+03 0.00e+00 - 0 63 504 64 0 541 8.462 5.092 122.152 0 U 3.178e+03 0.00e+00 - 0 27 446 28 0 542 9.220 4.704 127.946 0 U 3.998e+03 0.00e+00 - 0 7 429 8 0 543 9.224 0.341 127.828 0 U 9.159e+02 0.00e+00 - 0 7 628 8 0 544 9.127 1.583 123.915 0 U 1.534e+03 0.00e+00 - 0 19 611 20 0 545 9.127 0.765 123.896 0 U 1.025e+03 0.00e+00 - 0 19 599 20 0 546 8.628 1.180 124.861 0 U 8.767e+02 0.00e+00 - 0 17 547 18 0 547 8.616 2.718 114.973 0 U 5.336e+02 0.00e+00 - 0 0 0 0 0 548 7.685 2.766 117.477 0 U 3.527e+03 0.00e+00 - 0 61 615 62 0 549 7.685 2.823 117.477 0 U 3.238e+03 0.00e+00 - 0 61 616 62 0 550 7.682 6.690 117.436 0 U 7.849e+02 0.00e+00 - 0 61 673 62 0 551 8.011 4.290 113.437 0 U 7.307e+02 0.00e+00 - 0 0 0 0 0 552 8.006 7.279 113.437 0 U 4.521e+02 0.00e+00 - 0 79 670 80 0 553 8.228 0.981 116.364 0 U 9.832e+02 0.00e+00 - 0 65 618 66 0 554 8.229 4.934 116.358 0 U 1.114e+03 0.00e+00 - 0 65 667 66 0 555 8.229 4.623 116.358 0 U 9.799e+02 0.00e+00 - 0 0 0 0 0 556 8.228 8.777 116.370 0 U 1.187e+03 0.00e+00 - 0 65 25 66 0 557 9.098 1.196 122.045 0 U 1.465e+03 0.00e+00 - 0 0 0 0 0 558 8.788 0.514 126.214 0 U 1.097e+03 0.00e+00 - 0 15 626 16 0 559 8.788 0.966 126.214 0 U 2.298e+03 0.00e+00 - 0 15 618 16 0 560 8.788 0.764 126.214 0 U 1.106e+03 0.00e+00 - 0 15 599 16 0 561 8.788 1.195 126.214 0 U 6.574e+02 0.00e+00 - 0 0 0 0 0 562 8.787 5.063 126.235 0 U 3.186e+03 0.00e+00 - 0 15 425 16 0 563 8.787 9.097 126.235 0 U 1.595e+03 0.00e+00 - 0 0 0 0 0 564 8.794 7.672 126.207 0 U 1.559e+03 0.00e+00 - 0 0 0 0 0 565 8.788 2.547 126.214 0 U 5.317e+02 0.00e+00 - 0 0 0 0 0 566 9.110 1.263 126.530 0 U 5.010e+02 0.00e+00 - 0 11 649 12 0 568 9.264 4.880 127.249 0 U 3.587e+03 0.00e+00 - 0 9 426 10 0 569 9.264 4.805 127.249 0 U 2.581e+03 0.00e+00 - 0 9 423 10 0 570 9.264 3.141 127.249 0 U 1.043e+03 0.00e+00 - 0 0 0 0 0 571 7.321 1.763 111.656 0 U 1.973e+03 0.00e+00 - 0 0 0 0 0 572 7.317 3.157 111.586 0 U 1.182e+04 0.00e+00 - 0 0 0 0 0 573 8.766 9.245 126.422 0 U 1.318e+03 0.00e+00 - 0 13 9 14 0 574 8.769 3.917 126.339 0 U 1.029e+03 0.00e+00 - 0 13 466 14 0 575 8.772 2.631 126.299 0 U 1.110e+03 0.00e+00 - 0 13 501 14 0 577 9.086 8.763 117.865 0 U 2.156e+03 0.00e+00 - 0 55 13 56 0 578 9.087 4.006 117.865 0 U 1.257e+04 0.00e+00 - 0 0 0 0 0 579 8.520 1.451 117.440 0 U 6.042e+02 0.00e+00 - 0 0 0 0 0 580 7.370 4.880 113.958 0 U 7.527e+02 0.00e+00 - 0 77 426 78 0 581 8.092 1.745 123.337 0 U 7.315e+03 0.00e+00 - 0 21 644 22 0 582 8.092 1.664 123.337 0 U 7.027e+03 0.00e+00 - 0 21 470 22 0 583 8.092 1.561 123.337 0 U 1.254e+03 0.00e+00 - 0 21 650 22 0 584 8.091 2.857 123.265 0 U 4.314e+02 0.00e+00 - 0 21 651 22 0 585 8.945 1.770 120.817 0 U 2.460e+03 0.00e+00 - 0 39 644 40 0 587 9.246 4.848 129.238 0 U 2.865e+03 0.00e+00 - 0 3 420 4 0 588 9.246 1.623 129.238 0 U 4.528e+03 0.00e+00 - 0 3 662 4 0 589 9.246 4.554 129.238 0 U 9.009e+02 0.00e+00 - 0 3 427 4 0 590 9.246 3.248 129.238 0 U 7.226e+02 0.00e+00 - 0 0 0 0 0 591 8.703 1.642 129.955 0 U 6.507e+02 0.00e+00 - 0 1 662 2 0 592 8.703 4.949 129.955 0 U 3.964e+03 0.00e+00 - 0 1 667 2 0 593 9.244 9.103 129.282 0 U 5.448e+03 0.00e+00 - 0 0 0 0 0 594 9.191 2.090 121.107 0 U 5.011e+02 0.00e+00 - 0 35 519 36 0 595 7.978 2.397 119.084 0 U 6.874e+02 0.00e+00 - 0 47 488 48 0 596 8.461 2.053 122.139 0 U 1.044e+04 0.00e+00 - 0 27 601 28 0 597 8.461 2.127 122.139 0 U 1.413e+04 0.00e+00 - 0 27 461 28 0 598 9.220 1.879 127.913 0 U 5.663e+03 0.00e+00 - 0 7 484 8 0 599 9.220 1.952 127.913 0 U 4.249e+03 0.00e+00 - 0 0 0 0 0 600 6.694 4.655 111.558 0 U 9.108e+02 0.00e+00 - 0 673 458 674 0 601 8.787 2.053 126.235 0 U 4.380e+03 0.00e+00 - 0 15 465 16 0 602 9.087 4.087 117.849 0 U 1.781e+04 0.00e+00 - 0 55 448 56 0 603 8.519 4.096 117.576 0 U 5.575e+03 0.00e+00 - 0 59 448 60 0 604 8.942 6.622 120.899 0 U 9.744e+02 0.00e+00 - 0 39 654 40 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 HN . . 11 ppm . . . 4.7 . . 30312 3 2 . . H 1 H . . 11 ppm . . . 4.7 . . 30312 3 3 . . N 15 N . folded 27.6 ppm . . . 119.0 . . 30312 3 stop_ save_