data_30668 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 30668 _Entry.Title ; NMR solution structure of SFTI-1 based plasmin inhibitor ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2019-09-03 _Entry.Accession_date 2019-09-03 _Entry.Last_release_date 2020-01-24 _Entry.Original_release_date 2020-01-24 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.6.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_experimental_methods.ID _Entry_experimental_methods.Method _Entry_experimental_methods.Subtype _Entry_experimental_methods.Entry_ID 1 'SOLUTION NMR' 'SOLUTION NMR' 30668 stop_ 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 A. White A. M. . . 30668 2 P. Harvey P. J. . . 30668 3 T. Durek T. . . . 30668 4 D. Craik D. J. . . 30668 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'BIOSYNTHETIC PROTEIN' . 30668 'Plasmin inhibitor' . 30668 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 30668 spectral_peak_list 1 30668 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 43 30668 '15N chemical shifts' 12 30668 '1H chemical shifts' 93 30668 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2020-04-16 . original BMRB . 30668 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 6U7S . 30668 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 30668 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 32270580 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Application and Structural Analysis of Triazole-Bridged Disulfide Mimetics in Cyclic Peptides ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Angew. Chem. Int. Ed. Engl.' _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD 0353 _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first . _Citation.Page_last . _Citation.Year 2020 _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 Andrew White A. . . . 30668 1 2 Simon 'de Veer' S. . . . 30668 1 3 Guojie Wu G. . . . 30668 1 4 Peta Harvey P. . . . 30668 1 5 Kuok Yap K. . . . 30668 1 6 Gordon King G. J. . . 30668 1 7 Joakim Swedberg J. E. . . 30668 1 8 Conan Wang C. K. . . 30668 1 9 Ruby Law . . . . 30668 1 10 Thomas Durek T. . . . 30668 1 11 David Craik D. . . . 30668 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 30668 _Assembly.ID 1 _Assembly.Name 'Trypsin inhibitor 1' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 entity_1 1 $entity_1 A A yes . . . . . . 30668 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_asym_ID_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_asym_ID_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 disulfide single . 1 . 1 CYS 3 3 SG . 1 . 1 CYS 11 11 SG . . . . . . . . . . . . 30668 1 2 covalent single . 1 . 1 GLY 1 1 N . 1 . 1 ASP 14 14 C . . . . . . . . . . . . 30668 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 30668 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; GRCYKSKPPICFPD ; _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 14 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method syn _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation 'T4Y, I7K' _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 1613.921 _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 . GLY . 30668 1 2 . ARG . 30668 1 3 . CYS . 30668 1 4 . TYR . 30668 1 5 . LYS . 30668 1 6 . SER . 30668 1 7 . LYS . 30668 1 8 . PRO . 30668 1 9 . PRO . 30668 1 10 . ILE . 30668 1 11 . CYS . 30668 1 12 . PHE . 30668 1 13 . PRO . 30668 1 14 . ASP . 30668 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . GLY 1 1 30668 1 . ARG 2 2 30668 1 . CYS 3 3 30668 1 . TYR 4 4 30668 1 . LYS 5 5 30668 1 . SER 6 6 30668 1 . LYS 7 7 30668 1 . PRO 8 8 30668 1 . PRO 9 9 30668 1 . ILE 10 10 30668 1 . CYS 11 11 30668 1 . PHE 12 12 30668 1 . PRO 13 13 30668 1 . ASP 14 14 30668 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 30668 _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 . 4232 organism . 'Helianthus annuus' 'common sunflower' . . Eukaryota Viridiplantae Helianthus annuus . . . . . . . . . . . . . 30668 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 30668 _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 . 'chemical synthesis' . . . . . . . . . . . . . . . . 30668 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 30668 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '1.5 mM SFTI-YKK, 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 SFTI-YKK 'natural abundance' . . 1 $entity_1 . . 1.5 . . mM 0.2 . . . 30668 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 30668 _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 pH 3.5 . pH 30668 1 pressure 1 . Pa 30668 1 temperature 298 . K 30668 1 stop_ save_ save_sample_conditions_2 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_2 _Sample_condition_list.Entry_ID 30668 _Sample_condition_list.ID 2 _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 pH 3.5 . pH 30668 2 pressure 1 . Pa 30668 2 temperature 298 . K 30668 2 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 30668 _Software.ID 1 _Software.Type . _Software.Name CNS _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Brunger, Adams, Clore, Gros, Nilges and Read' . . 30668 1 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . refinement 30668 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 30668 _Software.ID 2 _Software.Type . _Software.Name CYANA _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 30668 2 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'structure calculation' 30668 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 30668 _Software.ID 3 _Software.Type . _Software.Name 'CcpNmr Analysis' _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN . . 30668 3 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'chemical shift assignment' 30668 3 . 'peak picking' 30668 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 30668 _Software.ID 4 _Software.Type . _Software.Name TALOS _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Cornilescu, Delaglio and Bax' . . 30668 4 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'chemical shift calculation' 30668 4 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 30668 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 30668 _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 Bruker 'AVANCE III' . 600 . . . 30668 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 30668 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30668 1 2 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30668 1 3 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30668 1 4 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30668 1 5 '2D 1H-1H E.COSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30668 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 30668 _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 H 1 water protons . . . . ppm 4.78 internal direct 1.0 . . . . . 30668 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 30668 _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-1H TOCSY' . . . 30668 1 2 '2D 1H-1H NOESY' . . . 30668 1 3 '2D 1H-15N HSQC' . . . 30668 1 4 '2D 1H-13C HSQC' . . . 30668 1 5 '2D 1H-1H E.COSY' . . . 30668 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 GLY H H 1 8.391 0.001 . . . . . . A 1 GLY H1 . 30668 1 2 . 1 . 1 1 1 GLY HA2 H 1 3.745 0.016 . . . . . . A 1 GLY HA2 . 30668 1 3 . 1 . 1 1 1 GLY HA3 H 1 4.377 0.012 . . . . . . A 1 GLY HA3 . 30668 1 4 . 1 . 1 1 1 GLY CA C 13 42.339 0.005 . . . . . . A 1 GLY CA . 30668 1 5 . 1 . 1 1 1 GLY N N 15 108.352 0.000 . . . . . . A 1 GLY N . 30668 1 6 . 1 . 1 2 2 ARG H H 1 7.847 0.002 . . . . . . A 2 ARG H . 30668 1 7 . 1 . 1 2 2 ARG HA H 1 4.363 0.013 . . . . . . A 2 ARG HA . 30668 1 8 . 1 . 1 2 2 ARG HB2 H 1 2.029 0.006 . . . . . . A 2 ARG HB2 . 30668 1 9 . 1 . 1 2 2 ARG HB3 H 1 1.751 0.008 . . . . . . A 2 ARG HB3 . 30668 1 10 . 1 . 1 2 2 ARG HG2 H 1 1.592 0.003 . . . . . . A 2 ARG HG2 . 30668 1 11 . 1 . 1 2 2 ARG HG3 H 1 1.592 0.004 . . . . . . A 2 ARG HG3 . 30668 1 12 . 1 . 1 2 2 ARG HD2 H 1 3.207 0.017 . . . . . . A 2 ARG HD2 . 30668 1 13 . 1 . 1 2 2 ARG HD3 H 1 3.195 0.011 . . . . . . A 2 ARG HD3 . 30668 1 14 . 1 . 1 2 2 ARG HE H 1 7.729 0.012 . . . . . . A 2 ARG HE . 30668 1 15 . 1 . 1 2 2 ARG CA C 13 53.636 0.000 . . . . . . A 2 ARG CA . 30668 1 16 . 1 . 1 2 2 ARG CB C 13 28.329 0.020 . . . . . . A 2 ARG CB . 30668 1 17 . 1 . 1 2 2 ARG CG C 13 24.901 0.000 . . . . . . A 2 ARG CG . 30668 1 18 . 1 . 1 2 2 ARG CD C 13 40.572 0.000 . . . . . . A 2 ARG CD . 30668 1 19 . 1 . 1 2 2 ARG N N 15 121.201 0.000 . . . . . . A 2 ARG N . 30668 1 20 . 1 . 1 2 2 ARG NE N 15 125.758 0.000 . . . . . . A 2 ARG NE . 30668 1 21 . 1 . 1 3 3 CYS H H 1 8.370 0.003 . . . . . . A 3 CYS H . 30668 1 22 . 1 . 1 3 3 CYS HA H 1 5.619 0.006 . . . . . . A 3 CYS HA . 30668 1 23 . 1 . 1 3 3 CYS HB2 H 1 3.014 0.005 . . . . . . A 3 CYS HB2 . 30668 1 24 . 1 . 1 3 3 CYS HB3 H 1 2.862 0.005 . . . . . . A 3 CYS HB3 . 30668 1 25 . 1 . 1 3 3 CYS CA C 13 53.267 0.000 . . . . . . A 3 CYS CA . 30668 1 26 . 1 . 1 3 3 CYS CB C 13 45.735 0.019 . . . . . . A 3 CYS CB . 30668 1 27 . 1 . 1 3 3 CYS N N 15 118.983 0.000 . . . . . . A 3 CYS N . 30668 1 28 . 1 . 1 4 4 TYR H H 1 9.213 0.003 . . . . . . A 4 TYR H . 30668 1 29 . 1 . 1 4 4 TYR HA H 1 4.842 0.009 . . . . . . A 4 TYR HA . 30668 1 30 . 1 . 1 4 4 TYR HB2 H 1 3.185 0.004 . . . . . . A 4 TYR HB2 . 30668 1 31 . 1 . 1 4 4 TYR HB3 H 1 3.012 0.007 . . . . . . A 4 TYR HB3 . 30668 1 32 . 1 . 1 4 4 TYR HD1 H 1 7.181 0.008 . . . . . . A 4 TYR HD1 . 30668 1 33 . 1 . 1 4 4 TYR HD2 H 1 7.181 0.008 . . . . . . A 4 TYR HD2 . 30668 1 34 . 1 . 1 4 4 TYR HE1 H 1 6.808 0.006 . . . . . . A 4 TYR HE1 . 30668 1 35 . 1 . 1 4 4 TYR HE2 H 1 6.808 0.006 . . . . . . A 4 TYR HE2 . 30668 1 36 . 1 . 1 4 4 TYR CA C 13 53.629 0.000 . . . . . . A 4 TYR CA . 30668 1 37 . 1 . 1 4 4 TYR CB C 13 37.163 0.033 . . . . . . A 4 TYR CB . 30668 1 38 . 1 . 1 4 4 TYR N N 15 122.230 0.000 . . . . . . A 4 TYR N . 30668 1 39 . 1 . 1 5 5 LYS H H 1 8.677 0.001 . . . . . . A 5 LYS H . 30668 1 40 . 1 . 1 5 5 LYS HA H 1 4.388 0.003 . . . . . . A 5 LYS HA . 30668 1 41 . 1 . 1 5 5 LYS HB2 H 1 1.967 0.010 . . . . . . A 5 LYS HB2 . 30668 1 42 . 1 . 1 5 5 LYS HB3 H 1 1.765 0.006 . . . . . . A 5 LYS HB3 . 30668 1 43 . 1 . 1 5 5 LYS HG2 H 1 1.506 0.007 . . . . . . A 5 LYS HG2 . 30668 1 44 . 1 . 1 5 5 LYS HG3 H 1 1.401 0.006 . . . . . . A 5 LYS HG3 . 30668 1 45 . 1 . 1 5 5 LYS HD2 H 1 1.722 0.002 . . . . . . A 5 LYS HD2 . 30668 1 46 . 1 . 1 5 5 LYS HD3 H 1 1.735 0.016 . . . . . . A 5 LYS HD3 . 30668 1 47 . 1 . 1 5 5 LYS HE2 H 1 3.031 0.002 . . . . . . A 5 LYS HE2 . 30668 1 48 . 1 . 1 5 5 LYS HE3 H 1 3.031 0.002 . . . . . . A 5 LYS HE3 . 30668 1 49 . 1 . 1 5 5 LYS CA C 13 53.636 0.000 . . . . . . A 5 LYS CA . 30668 1 50 . 1 . 1 5 5 LYS CB C 13 28.188 0.014 . . . . . . A 5 LYS CB . 30668 1 51 . 1 . 1 5 5 LYS CG C 13 22.271 0.020 . . . . . . A 5 LYS CG . 30668 1 52 . 1 . 1 5 5 LYS CD C 13 26.361 0.000 . . . . . . A 5 LYS CD . 30668 1 53 . 1 . 1 5 5 LYS CE C 13 39.223 0.000 . . . . . . A 5 LYS CE . 30668 1 54 . 1 . 1 5 5 LYS N N 15 124.486 0.000 . . . . . . A 5 LYS N . 30668 1 55 . 1 . 1 6 6 SER H H 1 7.623 0.002 . . . . . . A 6 SER H . 30668 1 56 . 1 . 1 6 6 SER HA H 1 4.423 0.003 . . . . . . A 6 SER HA . 30668 1 57 . 1 . 1 6 6 SER HB2 H 1 3.989 0.004 . . . . . . A 6 SER HB2 . 30668 1 58 . 1 . 1 6 6 SER HB3 H 1 3.795 0.002 . . . . . . A 6 SER HB3 . 30668 1 59 . 1 . 1 6 6 SER CA C 13 54.610 0.000 . . . . . . A 6 SER CA . 30668 1 60 . 1 . 1 6 6 SER CB C 13 62.007 0.003 . . . . . . A 6 SER CB . 30668 1 61 . 1 . 1 6 6 SER N N 15 115.311 0.000 . . . . . . A 6 SER N . 30668 1 62 . 1 . 1 7 7 LYS H H 1 8.253 0.004 . . . . . . A 7 LYS H . 30668 1 63 . 1 . 1 7 7 LYS HA H 1 4.644 0.007 . . . . . . A 7 LYS HA . 30668 1 64 . 1 . 1 7 7 LYS HB2 H 1 1.767 0.016 . . . . . . A 7 LYS HB2 . 30668 1 65 . 1 . 1 7 7 LYS HB3 H 1 1.716 0.013 . . . . . . A 7 LYS HB3 . 30668 1 66 . 1 . 1 7 7 LYS HG2 H 1 1.406 0.005 . . . . . . A 7 LYS HG2 . 30668 1 67 . 1 . 1 7 7 LYS HG3 H 1 1.284 0.007 . . . . . . A 7 LYS HG3 . 30668 1 68 . 1 . 1 7 7 LYS HD2 H 1 1.701 0.004 . . . . . . A 7 LYS HD2 . 30668 1 69 . 1 . 1 7 7 LYS HE2 H 1 3.008 0.009 . . . . . . A 7 LYS HE2 . 30668 1 70 . 1 . 1 7 7 LYS HE3 H 1 3.006 0.011 . . . . . . A 7 LYS HE3 . 30668 1 71 . 1 . 1 7 7 LYS CA C 13 50.466 0.000 . . . . . . A 7 LYS CA . 30668 1 72 . 1 . 1 7 7 LYS CB C 13 30.976 0.005 . . . . . . A 7 LYS CB . 30668 1 73 . 1 . 1 7 7 LYS CG C 13 22.006 0.017 . . . . . . A 7 LYS CG . 30668 1 74 . 1 . 1 7 7 LYS CD C 13 26.509 0.000 . . . . . . A 7 LYS CD . 30668 1 75 . 1 . 1 7 7 LYS CE C 13 39.228 0.004 . . . . . . A 7 LYS CE . 30668 1 76 . 1 . 1 7 7 LYS N N 15 119.865 0.000 . . . . . . A 7 LYS N . 30668 1 77 . 1 . 1 8 8 PRO HA H 1 5.116 0.006 . . . . . . A 8 PRO HA . 30668 1 78 . 1 . 1 8 8 PRO HB2 H 1 2.430 0.006 . . . . . . A 8 PRO HB2 . 30668 1 79 . 1 . 1 8 8 PRO HB3 H 1 2.116 0.007 . . . . . . A 8 PRO HB3 . 30668 1 80 . 1 . 1 8 8 PRO HG2 H 1 1.971 0.011 . . . . . . A 8 PRO HG2 . 30668 1 81 . 1 . 1 8 8 PRO HG3 H 1 1.849 0.008 . . . . . . A 8 PRO HG3 . 30668 1 82 . 1 . 1 8 8 PRO HD2 H 1 3.637 0.003 . . . . . . A 8 PRO HD2 . 30668 1 83 . 1 . 1 8 8 PRO HD3 H 1 3.524 0.004 . . . . . . A 8 PRO HD3 . 30668 1 84 . 1 . 1 8 8 PRO CA C 13 59.776 0.000 . . . . . . A 8 PRO CA . 30668 1 85 . 1 . 1 8 8 PRO CB C 13 30.308 0.004 . . . . . . A 8 PRO CB . 30668 1 86 . 1 . 1 8 8 PRO CG C 13 21.913 0.004 . . . . . . A 8 PRO CG . 30668 1 87 . 1 . 1 8 8 PRO CD C 13 47.528 0.002 . . . . . . A 8 PRO CD . 30668 1 88 . 1 . 1 9 9 PRO HA H 1 4.452 0.005 . . . . . . A 9 PRO HA . 30668 1 89 . 1 . 1 9 9 PRO HB2 H 1 2.327 0.011 . . . . . . A 9 PRO HB2 . 30668 1 90 . 1 . 1 9 9 PRO HB3 H 1 1.942 0.012 . . . . . . A 9 PRO HB3 . 30668 1 91 . 1 . 1 9 9 PRO HG2 H 1 2.119 0.000 . . . . . . A 9 PRO HG2 . 30668 1 92 . 1 . 1 9 9 PRO HG3 H 1 2.114 0.008 . . . . . . A 9 PRO HG3 . 30668 1 93 . 1 . 1 9 9 PRO HD2 H 1 3.815 0.004 . . . . . . A 9 PRO HD2 . 30668 1 94 . 1 . 1 9 9 PRO HD3 H 1 3.685 0.003 . . . . . . A 9 PRO HD3 . 30668 1 95 . 1 . 1 9 9 PRO CA C 13 61.008 0.000 . . . . . . A 9 PRO CA . 30668 1 96 . 1 . 1 9 9 PRO CB C 13 29.648 0.004 . . . . . . A 9 PRO CB . 30668 1 97 . 1 . 1 9 9 PRO CG C 13 24.952 0.000 . . . . . . A 9 PRO CG . 30668 1 98 . 1 . 1 9 9 PRO CD C 13 47.903 0.004 . . . . . . A 9 PRO CD . 30668 1 99 . 1 . 1 10 10 ILE H H 1 7.604 0.003 . . . . . . A 10 ILE H . 30668 1 100 . 1 . 1 10 10 ILE HA H 1 4.313 0.002 . . . . . . A 10 ILE HA . 30668 1 101 . 1 . 1 10 10 ILE HB H 1 1.689 0.010 . . . . . . A 10 ILE HB . 30668 1 102 . 1 . 1 10 10 ILE HG12 H 1 1.465 0.010 . . . . . . A 10 ILE HG12 . 30668 1 103 . 1 . 1 10 10 ILE HG13 H 1 1.000 0.007 . . . . . . A 10 ILE HG13 . 30668 1 104 . 1 . 1 10 10 ILE HG21 H 1 0.716 0.009 . . . . . . A 10 ILE HG21 . 30668 1 105 . 1 . 1 10 10 ILE HG22 H 1 0.716 0.009 . . . . . . A 10 ILE HG22 . 30668 1 106 . 1 . 1 10 10 ILE HG23 H 1 0.716 0.009 . . . . . . A 10 ILE HG23 . 30668 1 107 . 1 . 1 10 10 ILE HD11 H 1 0.837 0.003 . . . . . . A 10 ILE HD11 . 30668 1 108 . 1 . 1 10 10 ILE HD12 H 1 0.837 0.003 . . . . . . A 10 ILE HD12 . 30668 1 109 . 1 . 1 10 10 ILE HD13 H 1 0.837 0.003 . . . . . . A 10 ILE HD13 . 30668 1 110 . 1 . 1 10 10 ILE CA C 13 57.423 0.000 . . . . . . A 10 ILE CA . 30668 1 111 . 1 . 1 10 10 ILE CB C 13 37.816 0.000 . . . . . . A 10 ILE CB . 30668 1 112 . 1 . 1 10 10 ILE CG1 C 13 24.508 0.001 . . . . . . A 10 ILE CG1 . 30668 1 113 . 1 . 1 10 10 ILE CG2 C 13 14.503 0.000 . . . . . . A 10 ILE CG2 . 30668 1 114 . 1 . 1 10 10 ILE CD1 C 13 10.336 0.000 . . . . . . A 10 ILE CD1 . 30668 1 115 . 1 . 1 10 10 ILE N N 15 122.312 0.000 . . . . . . A 10 ILE N . 30668 1 116 . 1 . 1 11 11 CYS H H 1 8.401 0.003 . . . . . . A 11 CYS H . 30668 1 117 . 1 . 1 11 11 CYS HA H 1 5.466 0.005 . . . . . . A 11 CYS HA . 30668 1 118 . 1 . 1 11 11 CYS HB2 H 1 2.910 0.005 . . . . . . A 11 CYS HB2 . 30668 1 119 . 1 . 1 11 11 CYS HB3 H 1 2.910 0.005 . . . . . . A 11 CYS HB3 . 30668 1 120 . 1 . 1 11 11 CYS CA C 13 52.731 0.000 . . . . . . A 11 CYS CA . 30668 1 121 . 1 . 1 11 11 CYS N N 15 123.061 0.000 . . . . . . A 11 CYS N . 30668 1 122 . 1 . 1 12 12 PHE H H 1 8.914 0.002 . . . . . . A 12 PHE H . 30668 1 123 . 1 . 1 12 12 PHE HA H 1 4.898 0.004 . . . . . . A 12 PHE HA . 30668 1 124 . 1 . 1 12 12 PHE HB2 H 1 3.382 0.008 . . . . . . A 12 PHE HB2 . 30668 1 125 . 1 . 1 12 12 PHE HB3 H 1 3.129 0.007 . . . . . . A 12 PHE HB3 . 30668 1 126 . 1 . 1 12 12 PHE HD1 H 1 7.304 0.001 . . . . . . A 12 PHE HD1 . 30668 1 127 . 1 . 1 12 12 PHE HD2 H 1 7.304 0.001 . . . . . . A 12 PHE HD2 . 30668 1 128 . 1 . 1 12 12 PHE CA C 13 53.954 0.000 . . . . . . A 12 PHE CA . 30668 1 129 . 1 . 1 12 12 PHE CB C 13 36.803 0.010 . . . . . . A 12 PHE CB . 30668 1 130 . 1 . 1 12 12 PHE N N 15 121.823 0.000 . . . . . . A 12 PHE N . 30668 1 131 . 1 . 1 13 13 PRO HA H 1 4.435 0.003 . . . . . . A 13 PRO HA . 30668 1 132 . 1 . 1 13 13 PRO HB2 H 1 2.487 0.005 . . . . . . A 13 PRO HB2 . 30668 1 133 . 1 . 1 13 13 PRO HB3 H 1 2.049 0.008 . . . . . . A 13 PRO HB3 . 30668 1 134 . 1 . 1 13 13 PRO HG2 H 1 2.215 0.006 . . . . . . A 13 PRO HG2 . 30668 1 135 . 1 . 1 13 13 PRO HG3 H 1 2.111 0.002 . . . . . . A 13 PRO HG3 . 30668 1 136 . 1 . 1 13 13 PRO HD2 H 1 4.052 0.003 . . . . . . A 13 PRO HD2 . 30668 1 137 . 1 . 1 13 13 PRO HD3 H 1 4.052 0.003 . . . . . . A 13 PRO HD3 . 30668 1 138 . 1 . 1 13 13 PRO CA C 13 62.544 0.000 . . . . . . A 13 PRO CA . 30668 1 139 . 1 . 1 13 13 PRO CB C 13 29.115 0.001 . . . . . . A 13 PRO CB . 30668 1 140 . 1 . 1 13 13 PRO CG C 13 24.993 0.011 . . . . . . A 13 PRO CG . 30668 1 141 . 1 . 1 13 13 PRO CD C 13 48.592 0.000 . . . . . . A 13 PRO CD . 30668 1 142 . 1 . 1 14 14 ASP H H 1 7.785 0.001 . . . . . . A 14 ASP H . 30668 1 143 . 1 . 1 14 14 ASP HA H 1 4.539 0.006 . . . . . . A 14 ASP HA . 30668 1 144 . 1 . 1 14 14 ASP HB2 H 1 3.123 0.016 . . . . . . A 14 ASP HB2 . 30668 1 145 . 1 . 1 14 14 ASP HB3 H 1 2.739 0.016 . . . . . . A 14 ASP HB3 . 30668 1 146 . 1 . 1 14 14 ASP CA C 13 50.648 0.000 . . . . . . A 14 ASP CA . 30668 1 147 . 1 . 1 14 14 ASP CB C 13 35.993 0.009 . . . . . . A 14 ASP CB . 30668 1 148 . 1 . 1 14 14 ASP N N 15 114.022 0.000 . . . . . . A 14 ASP N . 30668 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 30668 _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 1 _Spectral_peak_list.Chem_shift_reference_label $chem_shift_reference_1 _Spectral_peak_list.Experiment_ID 2 _Spectral_peak_list.Experiment_name '2D 1H-1H NOESY' _Spectral_peak_list.Experiment_class . _Spectral_peak_list.Experiment_type . _Spectral_peak_list.Number_of_spectral_dimensions 2 _Spectral_peak_list.Chemical_shift_list . _Spectral_peak_list.Assigned_chem_shift_list_ID 1 _Spectral_peak_list.Assigned_chem_shift_list_label $assigned_chemical_shifts_1 _Spectral_peak_list.Details . _Spectral_peak_list.Text_data_format text _Spectral_peak_list.Text_data ; # Number of dimensions 2 #INAME 1 H #INAME 2 H #CYANAFORMAT HH 1 8.391 3.740 1 T 8.297e+05 0.00e+00 a 0 H.1 HA3.1 2 7.847 3.742 1 T 1.160e+05 0.00e+00 a 0 H.2 HA3.1 3 7.852 4.368 1 T 3.861e+05 0.00e+00 a 0 H.2 HA.2 3 7.852 4.368 1 T 3.861e+05 0.00e+00 a 0 H.2 HA2.1 4 7.846 2.030 1 T 5.080e+05 0.00e+00 a 0 H.2 HB2.2 5 7.848 1.749 1 T 1.877e+05 0.00e+00 a 0 H.2 HB3.2 6 7.846 1.592 1 T 3.385e+05 0.00e+00 a 0 H.2 HG2.2 7 7.729 1.590 1 T 1.781e+05 0.00e+00 a 0 HE.2 HG2.2 8 7.727 2.031 1 T 1.324e+05 0.00e+00 a 0 HE.2 HB2.2 9 8.363 5.617 1 T 5.926e+05 0.00e+00 a 0 H.3 HA.3 10 8.372 4.365 1 T 1.834e+06 0.00e+00 a 0 H.3 HA.2 11 8.369 3.015 1 T 4.738e+05 0.00e+00 a 0 H.3 HB2.3 12 8.370 2.860 1 T 1.409e+05 0.00e+00 a 0 H.3 HB3.3 13 9.213 5.618 1 T 1.361e+06 0.00e+00 a 0 H.4 HA.3 14 9.222 4.859 1 T 8.577e+04 0.00e+00 a 0 H.4 HA.4 15 9.211 4.834 1 T 3.023e+05 0.00e+00 a 0 H.4 HA.4 16 9.214 3.183 1 T 1.763e+05 0.00e+00 a 0 H.4 HB2.4 17 9.213 3.007 1 T 4.804e+05 0.00e+00 a 0 H.4 HB3.4 18 8.678 4.388 1 T 4.147e+05 0.00e+00 a 0 H.5 HA.5 19 8.677 4.831 1 T 1.373e+06 0.00e+00 a 0 H.5 HA.4 20 8.677 1.963 1 T 1.608e+05 0.00e+00 a 0 H.5 HB2.5 21 8.678 1.507 1 T 6.958e+04 0.00e+00 a 0 H.5 HG2.5 22 8.676 1.759 1 T 4.588e+05 0.00e+00 a 0 H.5 HB3.5 22 8.676 1.759 1 T 4.588e+05 0.00e+00 a 0 H.5 HD3.5 23 7.626 4.387 1 T 5.596e+05 0.00e+00 a 0 H.6 HA.5 24 7.622 3.994 1 T 8.240e+04 0.00e+00 a 0 H.6 HB2.6 25 7.622 3.792 1 T 1.531e+05 0.00e+00 a 0 H.6 HB3.6 26 8.252 4.422 1 T 6.657e+05 0.00e+00 a 0 H.7 HA.6 27 8.262 4.656 1 T 1.531e+05 0.00e+00 a 0 H.7 HA.7 28 8.246 4.633 1 T 1.628e+05 0.00e+00 a 0 H.7 HA.7 29 8.255 1.410 1 T 5.832e+04 0.00e+00 a 0 H.7 HG2.7 30 8.253 1.701 1 T 2.753e+05 0.00e+00 a 0 H.7 HD2.7 30 8.253 1.701 1 T 2.753e+05 0.00e+00 a 0 H.7 HB3.7 31 8.253 1.759 1 T 2.735e+05 0.00e+00 a 0 H.7 HB2.7 32 5.117 4.648 1 T 2.152e+05 0.00e+00 a 0 HA.8 HA.7 33 3.636 2.115 1 T 6.862e+04 0.00e+00 a 0 HD2.8 HB3.8 34 3.640 1.985 1 T 3.866e+05 0.00e+00 a 0 HD2.8 HG2.8 35 3.633 1.847 1 T 5.323e+05 0.00e+00 a 0 HD2.8 HG3.8 36 3.524 1.852 1 T 5.589e+05 0.00e+00 a 0 HD3.8 HG3.8 37 3.523 1.976 1 T 6.630e+05 0.00e+00 a 0 HD3.8 HG2.8 38 3.530 2.117 1 T 5.274e+04 0.00e+00 a 0 HD3.8 HB3.8 39 3.531 2.430 1 T 7.437e+04 0.00e+00 a 0 HD3.8 HB2.8 40 3.631 3.523 1 T 7.901e+06 0.00e+00 a 0 HD2.8 HD3.8 41 3.527 3.637 1 T 7.731e+06 0.00e+00 a 0 HD3.8 HD2.8 42 3.815 5.115 1 T 8.724e+05 0.00e+00 a 0 HD2.9 HA.8 43 3.685 5.114 1 T 5.341e+05 0.00e+00 a 0 HD3.9 HA.8 44 3.815 4.449 1 T 1.942e+05 0.00e+00 a 0 HD2.9 HA.9 45 3.816 2.324 1 T 1.001e+05 0.00e+00 a 0 HD2.9 HB2.9 46 3.816 2.114 1 T 8.636e+05 0.00e+00 a 0 HD2.9 HG3.9 47 3.807 1.953 1 T 1.031e+05 0.00e+00 a 0 HD2.9 HB3.9 48 3.685 1.941 1 T 1.333e+05 0.00e+00 a 0 HD3.9 HB3.9 49 3.683 2.112 1 T 8.852e+05 0.00e+00 a 0 HD3.9 HG3.9 50 3.687 2.332 1 T 5.458e+04 0.00e+00 a 0 HD3.9 HB2.9 51 3.810 3.680 1 T 5.626e+06 0.00e+00 a 0 HD2.9 HD3.9 52 3.686 3.816 1 T 6.090e+06 0.00e+00 a 0 HD3.9 HD2.9 53 7.604 4.452 1 T 1.520e+06 0.00e+00 a 0 H.10 HA.9 54 7.611 4.316 1 T 2.418e+05 0.00e+00 a 0 H.10 HA.10 55 7.602 1.687 1 T 2.719e+05 0.00e+00 a 0 H.10 HB.10 56 7.601 1.004 1 T 6.912e+04 0.00e+00 a 0 H.10 HG13.10 57 7.603 0.715 1 T 1.060e+05 0.00e+00 a 0 H.10 QG2.10 58 8.401 4.310 1 T 1.646e+06 0.00e+00 a 0 H.11 HA.10 59 8.396 5.464 1 T 4.661e+05 0.00e+00 a 0 H.11 HA.11 60 8.401 2.900 1 T 4.614e+05 0.00e+00 a 0 H.11 HB3.11 60 8.401 2.900 1 T 4.614e+05 0.00e+00 a 0 H.11 HB2.11 61 8.913 5.465 1 T 1.607e+06 0.00e+00 a 0 H.12 HA.11 62 8.920 4.898 1 T 1.722e+05 0.00e+00 a 0 H.12 HA.12 63 8.914 3.380 1 T 1.454e+05 0.00e+00 a 0 H.12 HB2.12 64 8.913 3.127 1 T 7.623e+05 0.00e+00 a 0 H.12 HB3.12 65 4.052 4.891 1 T 1.429e+06 0.00e+00 a 0 HD2.13 HA.12 65 4.052 4.891 1 T 1.429e+06 0.00e+00 a 0 HD3.13 HA.12 66 4.057 2.485 1 T 7.556e+04 0.00e+00 a 0 HD2.13 HB2.13 66 4.057 2.485 1 T 7.556e+04 0.00e+00 a 0 HD3.13 HB2.13 67 4.050 2.218 1 T 7.560e+05 0.00e+00 a 0 HD2.13 HG2.13 67 4.050 2.218 1 T 7.560e+05 0.00e+00 a 0 HD3.13 HG2.13 68 4.054 2.114 1 T 2.147e+05 0.00e+00 a 0 HD2.13 HG3.13 68 4.054 2.114 1 T 2.147e+05 0.00e+00 a 0 HD3.13 HG3.13 69 4.051 2.057 1 T 2.691e+05 0.00e+00 a 0 HD2.13 HB3.13 69 4.051 2.057 1 T 2.691e+05 0.00e+00 a 0 HD3.13 HB3.13 70 7.786 4.433 1 T 1.365e+05 0.00e+00 a 0 H.14 HA.13 71 7.784 4.540 1 T 4.038e+05 0.00e+00 a 0 H.14 HA.14 72 7.784 3.124 1 T 3.298e+05 0.00e+00 a 0 H.14 HB2.14 73 7.784 2.740 1 T 4.511e+05 0.00e+00 a 0 H.14 HB3.14 74 8.392 4.538 1 T 1.830e+05 0.00e+00 a 0 H.1 HA.14 75 9.213 5.463 1 T 1.594e+05 0.00e+00 a 0 H.4 HA.11 76 8.914 5.618 1 T 1.807e+05 0.00e+00 a 0 H.12 HA.3 78 8.252 3.992 1 T 6.613e+05 0.00e+00 a 0 H.7 HB2.6 79 8.253 3.797 1 T 1.676e+05 0.00e+00 a 0 H.7 HB3.6 80 7.785 4.052 1 T 1.726e+05 0.00e+00 a 0 H.14 HD2.13 80 7.785 4.052 1 T 1.726e+05 0.00e+00 a 0 H.14 HD3.13 81 7.785 3.383 1 T 3.079e+05 0.00e+00 a 0 H.14 HB2.12 82 9.214 2.857 1 T 2.743e+05 0.00e+00 a 0 H.4 HB3.3 83 8.914 2.914 1 T 4.194e+05 0.00e+00 a 0 H.12 HB3.11 83 8.914 2.914 1 T 4.194e+05 0.00e+00 a 0 H.12 HB2.11 84 8.678 3.187 1 T 2.206e+05 0.00e+00 a 0 H.5 HB2.4 85 8.677 3.003 1 T 1.116e+05 0.00e+00 a 0 H.5 HB3.4 86 8.392 3.127 1 T 9.549e+04 0.00e+00 a 0 H.1 HB3.12 87 7.847 3.128 1 T 1.612e+05 0.00e+00 a 0 H.2 HB3.12 88 9.214 7.185 1 T 6.109e+04 0.00e+00 a 0 H.4 QD.4 89 9.213 7.602 1 T 2.004e+05 0.00e+00 a 0 H.4 H.10 90 8.916 7.305 1 T 7.722e+04 0.00e+00 a 0 H.12 QD.12 91 8.913 7.851 1 T 7.238e+04 0.00e+00 a 0 H.12 H.2 92 8.678 7.623 1 T 7.968e+04 0.00e+00 a 0 H.5 H.6 93 9.212 8.678 1 T 6.641e+04 0.00e+00 a 0 H.4 H.5 94 8.392 7.787 1 T 4.558e+05 0.00e+00 a 0 H.1 H.14 95 8.390 7.844 1 T 4.767e+05 0.00e+00 a 0 H.1 H.2 96 7.846 8.389 1 T 5.437e+05 0.00e+00 a 0 H.2 H.1 97 7.785 8.392 1 T 5.403e+05 0.00e+00 a 0 H.14 H.1 98 7.625 8.250 1 T 9.820e+04 0.00e+00 a 0 H.6 H.7 99 7.622 8.676 1 T 9.315e+04 0.00e+00 a 0 H.6 H.5 100 7.467 6.822 1 T 1.457e+05 0.00e+00 a 0 - - 101 7.185 6.814 1 T 1.334e+06 0.00e+00 a 0 QD.4 QE.4 102 8.393 8.916 1 T 7.888e+04 0.00e+00 a 0 H.1 H.12 103 8.676 9.207 1 T 9.967e+04 0.00e+00 a 0 H.5 H.4 104 7.601 9.214 1 T 1.936e+05 0.00e+00 a 0 H.10 H.4 105 7.846 8.912 1 T 8.656e+04 0.00e+00 a 0 H.2 H.12 106 7.306 8.915 1 T 1.202e+05 0.00e+00 a 0 QD.12 H.12 107 7.188 9.215 1 T 8.042e+04 0.00e+00 a 0 QD.4 H.4 108 9.213 1.688 1 T 6.365e+04 0.00e+00 a 0 H.4 HB.10 109 9.213 0.715 1 T 5.934e+04 0.00e+00 a 0 H.4 - 110 8.399 0.716 1 T 1.016e+05 0.00e+00 a 0 H.11 - 111 8.380 2.031 1 T 8.195e+04 0.00e+00 a 0 - HB2.2 112 7.784 2.046 1 T 1.547e+05 0.00e+00 a 0 - - 113 7.305 3.125 1 T 2.516e+05 0.00e+00 a 0 QD.12 HB3.12 114 7.305 3.383 1 T 1.141e+05 0.00e+00 a 0 QD.12 HB2.12 115 7.304 4.052 1 T 1.860e+05 0.00e+00 a 0 QD.12 HD2.13 115 7.304 4.052 1 T 1.860e+05 0.00e+00 a 0 QD.12 HD3.13 116 7.306 4.894 1 T 1.043e+05 0.00e+00 a 0 QD.12 HA.12 117 7.301 5.464 1 T 6.763e+04 0.00e+00 a 0 QD.12 HA.11 118 7.302 5.606 1 T 5.099e+04 0.00e+00 a 0 QD.12 HA.3 119 7.304 2.032 1 T 9.287e+04 0.00e+00 a 0 QD.12 HB2.2 120 7.304 1.747 1 T 5.408e+04 0.00e+00 a 0 QD.12 HB3.2 121 7.304 0.713 1 T 7.147e+04 0.00e+00 a 0 - - 122 7.185 4.828 1 T 1.339e+05 0.00e+00 a 0 QD.4 HA.4 123 7.188 3.189 1 T 2.063e+05 0.00e+00 a 0 QD.4 HB2.4 124 7.186 3.006 1 T 1.589e+05 0.00e+00 a 0 QD.4 HB3.4 125 7.182 3.796 1 T 5.503e+04 0.00e+00 a 0 QD.4 HB3.6 126 6.811 7.181 1 T 1.621e+06 0.00e+00 a 0 - - 127 5.620 5.463 1 T 8.878e+05 0.00e+00 a 0 HA.3 HA.11 128 5.463 5.620 1 T 7.528e+05 0.00e+00 a 0 HA.11 HA.3 129 5.615 2.855 1 T 5.194e+05 0.00e+00 a 0 - - 130 5.597 3.014 1 T 3.176e+05 0.00e+00 a 0 - - 131 5.436 2.922 1 T 2.737e+05 0.00e+00 a 0 - - 132 5.458 2.887 1 T 6.542e+05 0.00e+00 a 0 - - 133 2.908 5.477 1 T 6.809e+05 0.00e+00 a 0 HB3.11 HA.11 133 2.908 5.477 1 T 6.809e+05 0.00e+00 a 0 HB2.11 HA.11 134 3.012 5.610 1 T 1.227e+05 0.00e+00 a 0 HB2.3 HA.3 135 2.868 5.616 1 T 4.418e+05 0.00e+00 a 0 HB3.3 HA.3 136 2.431 5.116 1 T 3.488e+05 0.00e+00 a 0 HB2.8 HA.8 137 3.383 4.900 1 T 3.719e+05 0.00e+00 a 0 HB2.12 HA.12 138 3.130 4.900 1 T 1.961e+05 0.00e+00 a 0 HB3.12 HA.12 139 3.184 4.841 1 T 4.958e+05 0.00e+00 a 0 HB2.4 HA.4 140 3.016 4.846 1 T 1.929e+05 0.00e+00 a 0 HB3.4 HA.4 141 3.144 4.538 1 T 2.547e+05 0.00e+00 a 0 HB2.14 HA.14 142 3.101 4.538 1 T 2.952e+05 0.00e+00 a 0 HB2.14 HA.14 143 2.760 4.537 1 T 2.727e+05 0.00e+00 a 0 HB3.14 HA.14 144 2.717 4.538 1 T 2.491e+05 0.00e+00 a 0 HB3.14 HA.14 145 2.738 3.124 1 T 6.236e+06 0.00e+00 a 0 HB3.14 HB2.14 146 3.121 2.738 1 T 6.138e+06 0.00e+00 a 0 HB2.14 HB3.14 147 2.864 3.014 1 T 1.175e+07 0.00e+00 a 0 HB3.3 HB2.3 148 3.007 2.856 1 T 8.347e+06 0.00e+00 a 0 HB2.3 HB3.3 149 3.747 4.384 1 T 3.301e+06 0.00e+00 a 0 HA3.1 HA2.1 150 3.726 4.383 1 T 3.117e+06 0.00e+00 a 0 HA3.1 HA2.1 151 4.400 3.742 1 T 2.185e+06 0.00e+00 a 0 - - 152 3.797 3.992 1 T 8.290e+06 0.00e+00 a 0 HB3.6 HB2.6 153 3.986 3.793 1 T 8.439e+06 0.00e+00 a 0 HB2.6 HB3.6 154 3.981 4.423 1 T 2.539e+05 0.00e+00 a 0 HB2.6 HA.6 155 3.795 4.427 1 T 4.956e+05 0.00e+00 a 0 HB3.6 HA.6 156 7.603 1.461 1 T 8.730e+04 0.00e+00 a 0 H.10 HG12.10 157 8.678 1.724 1 T 2.640e+05 0.00e+00 a 0 H.5 HD2.5 157 8.678 1.724 1 T 2.640e+05 0.00e+00 a 0 H.5 HD3.5 158 8.252 7.627 1 T 5.720e+04 0.00e+00 a 0 H.7 H.6 160 7.729 3.233 1 T 6.283e+05 0.00e+00 a 0 HE.2 HD2.2 161 7.752 3.179 1 T 1.659e+05 0.00e+00 a 0 HE.2 HD2.2 162 7.702 3.176 1 T 1.166e+05 0.00e+00 a 0 HE.2 HD2.2 163 7.727 3.115 1 T 5.538e+04 0.00e+00 a 0 HE.2 - 164 7.619 3.186 1 T 9.478e+04 0.00e+00 a 0 H.6 HB2.4 165 7.608 3.007 1 T 1.585e+05 0.00e+00 a 0 H.10 HE3.7 165 7.608 3.007 1 T 1.585e+05 0.00e+00 a 0 H.10 HE2.7 166 7.606 2.326 1 T 8.611e+04 0.00e+00 a 0 H.10 HB2.9 167 7.620 1.959 1 T 1.632e+05 0.00e+00 a 0 H.6 - 168 8.369 1.747 1 T 1.631e+05 0.00e+00 a 0 H.3 - 169 8.374 1.591 1 T 9.162e+04 0.00e+00 a 0 H.3 HG2.2 170 7.167 0.717 1 T 1.149e+05 0.00e+00 a 0 QD.4 QG2.10 171 7.128 0.717 1 T 1.096e+05 0.00e+00 a 0 - QG2.10 172 5.629 8.371 1 T 5.057e+05 0.00e+00 a 0 HA.3 H.3 173 5.472 8.402 1 T 4.178e+05 0.00e+00 a 0 HA.11 H.11 174 5.621 8.913 1 T 1.130e+05 0.00e+00 a 0 HA.3 H.12 175 5.465 8.913 1 T 8.684e+05 0.00e+00 a 0 HA.11 H.12 176 5.619 9.213 1 T 8.460e+05 0.00e+00 a 0 HA.3 H.4 177 5.462 9.214 1 T 8.455e+04 0.00e+00 a 0 HA.11 H.4 178 5.116 3.819 1 T 1.401e+05 0.00e+00 a 0 HA.8 HD2.9 179 5.104 2.425 1 T 1.054e+05 0.00e+00 a 0 HA.8 HB2.8 180 5.108 2.119 1 T 5.401e+04 0.00e+00 a 0 HA.8 HB3.8 181 4.904 3.130 1 T 1.249e+05 0.00e+00 a 0 - - 182 3.139 4.051 1 T 2.612e+05 0.00e+00 a 0 HB3.12 HD2.13 182 3.139 4.051 1 T 2.612e+05 0.00e+00 a 0 HB3.12 HD3.13 183 3.395 4.050 1 T 6.220e+05 0.00e+00 a 0 HB2.12 HD2.13 183 3.395 4.050 1 T 6.220e+05 0.00e+00 a 0 HB2.12 HD3.13 184 3.368 4.050 1 T 7.365e+05 0.00e+00 a 0 HB2.12 HD3.13 184 3.368 4.050 1 T 7.365e+05 0.00e+00 a 0 HB2.12 HD2.13 185 4.052 3.382 1 T 8.144e+05 0.00e+00 a 0 HD3.13 HB2.12 185 4.052 3.382 1 T 8.144e+05 0.00e+00 a 0 HD2.13 HB2.12 186 4.051 3.135 1 T 8.026e+04 0.00e+00 a 0 HD3.13 HB3.12 186 4.051 3.135 1 T 8.026e+04 0.00e+00 a 0 HD2.13 HB3.12 187 3.141 3.380 1 T 5.206e+06 0.00e+00 a 0 HB3.12 HB2.12 188 3.369 3.128 1 T 5.907e+06 0.00e+00 a 0 HB2.12 HB3.12 189 3.683 2.427 1 T 9.816e+04 0.00e+00 a 0 HD3.9 HB2.8 190 3.187 4.357 1 T 3.896e+04 0.00e+00 a 0 HD3.2 HA.2 191 3.189 2.032 1 T 4.494e+04 0.00e+00 a 0 HD3.2 HB2.2 192 3.194 1.755 1 T 9.989e+04 0.00e+00 a 0 HD3.2 HB3.2 193 3.220 1.754 1 T 9.993e+04 0.00e+00 a 0 HD2.2 HB3.2 194 3.222 1.594 1 T 5.607e+05 0.00e+00 a 0 HD2.2 HG3.2 194 3.222 1.594 1 T 5.607e+05 0.00e+00 a 0 HD2.2 HG2.2 195 3.183 1.593 1 T 6.158e+05 0.00e+00 a 0 HD3.2 HG3.2 195 3.183 1.593 1 T 6.158e+05 0.00e+00 a 0 HD3.2 HG2.2 196 1.748 3.188 1 T 1.244e+05 0.00e+00 a 0 HB3.2 HD2.2 196 1.748 3.188 1 T 1.244e+05 0.00e+00 a 0 HB3.2 HD3.2 197 1.591 3.199 1 T 8.100e+05 0.00e+00 a 0 HG3.2 HD2.2 197 1.591 3.199 1 T 8.100e+05 0.00e+00 a 0 HG3.2 HD3.2 197 1.591 3.199 1 T 8.100e+05 0.00e+00 a 0 HG2.2 HD2.2 197 1.591 3.199 1 T 8.100e+05 0.00e+00 a 0 HG2.2 HD3.2 198 1.593 4.361 1 T 3.287e+05 0.00e+00 a 0 HG2.2 HA.2 198 1.593 4.361 1 T 3.287e+05 0.00e+00 a 0 HG3.2 HA.2 199 1.751 4.361 1 T 3.126e+05 0.00e+00 a 0 HB3.2 HA.2 200 2.022 4.341 1 T 1.138e+05 0.00e+00 a 0 HB2.2 HA.2 201 1.586 2.028 1 T 1.168e+06 0.00e+00 a 0 HG3.2 HB2.2 201 1.586 2.028 1 T 1.168e+06 0.00e+00 a 0 HG2.2 HB2.2 202 2.042 1.597 1 T 6.071e+05 0.00e+00 a 0 HB2.2 HG3.2 202 2.042 1.597 1 T 6.071e+05 0.00e+00 a 0 HB2.2 HG2.2 203 1.741 1.592 1 T 5.036e+06 0.00e+00 a 0 HB3.2 HG2.2 203 1.741 1.592 1 T 5.036e+06 0.00e+00 a 0 HB3.2 HG3.2 204 1.599 1.746 1 T 6.333e+06 0.00e+00 a 0 HG3.2 HB3.2 204 1.599 1.746 1 T 6.333e+06 0.00e+00 a 0 HG2.2 HB3.2 205 2.021 1.746 1 T 1.131e+06 0.00e+00 a 0 HB2.2 HB3.2 206 3.814 4.646 1 T 1.583e+05 0.00e+00 a 0 HD2.9 HA.7 207 3.852 4.201 1 T 1.230e+05 0.00e+00 a 0 - - 208 3.934 4.174 1 T 7.203e+04 0.00e+00 a 0 - - 209 3.679 4.650 1 T 7.986e+04 0.00e+00 a 0 - - 210 2.487 4.434 1 T 4.939e+05 0.00e+00 a 0 HB2.13 HA.13 211 2.492 4.056 1 T 9.377e+04 0.00e+00 a 0 HB2.13 HD2.13 211 2.492 4.056 1 T 9.377e+04 0.00e+00 a 0 HB2.13 HD3.13 212 2.055 4.053 1 T 3.474e+05 0.00e+00 a 0 HB3.13 HD2.13 212 2.055 4.053 1 T 3.474e+05 0.00e+00 a 0 HB3.13 HD3.13 213 2.111 4.045 1 T 4.207e+05 0.00e+00 a 0 HG3.13 HD3.13 213 2.111 4.045 1 T 4.207e+05 0.00e+00 a 0 HG3.13 HD2.13 214 2.217 4.051 1 T 9.033e+05 0.00e+00 a 0 HG2.13 HD2.13 214 2.217 4.051 1 T 9.033e+05 0.00e+00 a 0 HG2.13 HD3.13 215 2.036 4.434 1 T 1.863e+05 0.00e+00 a 0 HB3.13 HA.13 216 2.111 4.439 1 T 2.149e+05 0.00e+00 a 0 HG3.13 HA.13 217 2.230 4.440 1 T 6.704e+05 0.00e+00 a 0 - - 218 2.493 2.051 1 T 1.702e+06 0.00e+00 a 0 HB2.13 HB3.13 219 2.477 2.207 1 T 3.818e+05 0.00e+00 a 0 HB2.13 HG2.13 220 2.034 2.482 1 T 1.329e+06 0.00e+00 a 0 - - 221 2.123 5.109 1 T 2.822e+05 0.00e+00 a 0 HB3.8 HA.8 222 2.435 3.516 1 T 7.083e+04 0.00e+00 a 0 HB2.8 HD3.8 223 1.852 3.520 1 T 5.151e+05 0.00e+00 a 0 HG3.8 HD3.8 224 1.831 3.638 1 T 3.305e+05 0.00e+00 a 0 HG3.8 HD2.8 225 1.970 3.522 1 T 6.738e+05 0.00e+00 a 0 HG2.8 HD3.8 226 1.976 3.639 1 T 4.523e+05 0.00e+00 a 0 HG2.8 HD2.8 227 2.125 3.523 1 T 8.372e+04 0.00e+00 a 0 HB3.8 HD3.8 228 2.117 3.634 1 T 2.389e+05 0.00e+00 a 0 HB3.8 HD2.8 229 1.834 2.424 1 T 7.367e+05 0.00e+00 a 0 HG3.8 HB2.8 230 1.965 2.426 1 T 4.810e+05 0.00e+00 a 0 HG2.8 HB2.8 231 2.125 2.427 1 T 3.785e+06 0.00e+00 a 0 HB3.8 HB2.8 232 1.857 2.113 1 T 4.671e+05 0.00e+00 a 0 HG3.8 HB3.8 233 1.950 2.110 1 T 2.715e+06 0.00e+00 a 0 HG2.8 HB3.8 234 1.969 1.849 1 T 6.377e+06 0.00e+00 a 0 HG2.8 HG3.8 235 2.109 1.850 1 T 3.056e+05 0.00e+00 a 0 HB3.8 HG3.8 236 2.100 1.946 1 T 2.280e+06 0.00e+00 a 0 HB3.8 HG2.8 237 2.441 1.854 1 T 7.101e+05 0.00e+00 a 0 HB2.8 HG3.8 238 2.442 1.976 1 T 3.449e+05 0.00e+00 a 0 HB2.8 HG2.8 239 2.418 2.118 1 T 2.691e+06 0.00e+00 a 0 HB2.8 HB3.8 240 2.328 4.452 1 T 5.232e+05 0.00e+00 a 0 HB2.9 HA.9 241 1.939 4.449 1 T -1.228e+05 0.00e+00 a 0 HB3.9 HA.9 242 2.114 4.449 1 T 1.981e+05 0.00e+00 a 0 HG3.9 HA.9 243 2.103 3.815 1 T 9.145e+05 0.00e+00 a 0 HG3.9 HD2.9 244 1.949 3.815 1 T 1.882e+05 0.00e+00 a 0 HB3.9 HD2.9 245 2.112 3.690 1 T 7.918e+05 0.00e+00 a 0 HG3.9 HD3.9 246 1.954 3.676 1 T 2.281e+05 0.00e+00 a 0 - - 247 1.942 3.686 1 T 1.894e+05 0.00e+00 a 0 HB3.9 HD3.9 248 2.134 2.325 1 T 1.983e+06 0.00e+00 a 0 HG3.9 HB2.9 249 1.928 2.308 1 T 8.046e+05 0.00e+00 a 0 HB3.9 HB2.9 250 2.314 2.120 1 T 2.309e+06 0.00e+00 a 0 - - 251 2.336 1.952 1 T 5.858e+05 0.00e+00 a 0 HB2.9 HB3.9 252 0.714 4.309 1 T 2.324e+05 0.00e+00 a 0 QG2.10 HA.10 253 0.838 4.315 1 T 1.216e+05 0.00e+00 a 0 QD1.10 HA.10 254 0.998 4.310 1 T 7.966e+04 0.00e+00 a 0 HG13.10 HA.10 255 1.470 4.316 1 T 7.702e+04 0.00e+00 a 0 HG12.10 HA.10 256 1.682 4.313 1 T 1.806e+05 0.00e+00 a 0 HB.10 HA.10 257 0.743 1.685 1 T 1.652e+05 0.00e+00 a 0 QG2.10 HB.10 258 0.691 1.681 1 T 1.429e+05 0.00e+00 a 0 QG2.10 HB.10 259 0.837 1.688 1 T 2.118e+05 0.00e+00 a 0 QD1.10 HB.10 260 0.987 1.683 1 T 2.511e+05 0.00e+00 a 0 HG13.10 HB.10 261 0.713 1.471 1 T 1.940e+05 0.00e+00 a 0 QG2.10 HG12.10 262 0.830 1.461 1 T 2.156e+06 0.00e+00 a 0 QD1.10 HG12.10 263 0.991 1.463 1 T 2.330e+06 0.00e+00 a 0 HG13.10 HG12.10 264 0.841 0.998 1 T 7.255e+06 0.00e+00 a 0 QD1.10 HG13.10 265 0.989 0.836 1 T 5.319e+06 0.00e+00 a 0 HG13.10 QD1.10 266 1.720 0.718 1 T 1.784e+05 0.00e+00 a 0 HB.10 QG2.10 267 1.475 0.836 1 T 1.283e+06 0.00e+00 a 0 HG12.10 QD1.10 268 1.468 1.001 1 T 2.621e+06 0.00e+00 a 0 HG12.10 HG13.10 269 1.689 1.004 1 T 3.379e+05 0.00e+00 a 0 HB.10 HG13.10 270 1.690 0.834 1 T 8.515e+04 0.00e+00 a 0 HB.10 QD1.10 271 1.459 2.243 1 T 3.089e+05 0.00e+00 a 0 - - 272 0.716 7.162 1 T 1.145e+05 0.00e+00 a 0 QG2.10 QD.4 273 0.712 8.406 1 T 1.166e+05 0.00e+00 a 0 QG2.10 H.11 274 0.715 9.836 1 T 4.296e+04 0.00e+00 a 0 - - 275 0.707 3.017 1 T 8.825e+04 0.00e+00 a 0 - - 276 0.714 2.987 1 T 7.411e+04 0.00e+00 a 0 QG2.10 - 277 2.011 1.005 1 T 1.256e+05 0.00e+00 a 0 - HG13.10 278 2.081 0.801 1 T 1.086e+06 0.00e+00 a 0 - - 279 1.282 4.648 1 T 6.011e+04 0.00e+00 a 0 HG3.7 HA.7 280 1.706 2.988 1 T 8.371e+05 0.00e+00 a 0 HD2.7 HE3.7 280 1.706 2.988 1 T 8.371e+05 0.00e+00 a 0 HB3.7 HE3.7 281 1.737 3.031 1 T 9.754e+05 0.00e+00 a 0 HD3.5 HE2.5 281 1.737 3.031 1 T 9.754e+05 0.00e+00 a 0 HD3.5 HE3.5 282 1.760 3.015 1 T 4.605e+05 0.00e+00 a 0 HB2.7 HE2.7 282 1.760 3.015 1 T 4.605e+05 0.00e+00 a 0 HB2.7 HE3.7 283 3.006 1.729 1 T 5.054e+05 0.00e+00 a 0 HE2.7 HB3.7 283 3.006 1.729 1 T 5.054e+05 0.00e+00 a 0 HE3.7 HB3.7 284 1.267 1.768 1 T 1.820e+05 0.00e+00 a 0 HG3.7 HB2.7 285 1.275 1.669 1 T 9.361e+04 0.00e+00 a 0 HG3.7 - 286 1.417 1.690 1 T 2.221e+06 0.00e+00 a 0 - - 287 1.516 1.713 1 T 3.758e+06 0.00e+00 a 0 - - 288 1.706 1.506 1 T 3.224e+06 0.00e+00 a 0 - - 289 1.674 1.410 1 T 2.539e+06 0.00e+00 a 0 - - 290 1.833 1.299 1 T 5.468e+04 0.00e+00 a 0 - - 291 1.790 1.289 1 T 2.361e+05 0.00e+00 a 0 HB2.7 HG3.7 292 1.734 1.290 1 T 2.787e+05 0.00e+00 a 0 HB2.7 HG3.7 293 1.940 4.408 1 T 3.423e+05 0.00e+00 a 0 - - 294 1.760 4.388 1 T 1.522e+05 0.00e+00 a 0 HB3.5 HA.5 295 1.402 3.030 1 T -1.339e+05 0.00e+00 a 0 HG3.5 HE2.5 295 1.402 3.030 1 T -1.339e+05 0.00e+00 a 0 HG3.5 HE3.5 296 1.391 1.961 1 T 4.357e+05 0.00e+00 a 0 HG3.5 HB2.5 297 1.492 1.960 1 T 5.979e+05 0.00e+00 a 0 HG2.5 HB2.5 298 1.983 1.510 1 T 4.297e+05 0.00e+00 a 0 HB2.5 HG2.5 299 1.978 1.399 1 T 2.004e+05 0.00e+00 a 0 HB2.5 HG3.5 300 1.768 1.965 1 T 5.088e+06 0.00e+00 a 0 HB3.5 HB2.5 301 1.954 1.762 1 T 5.458e+06 0.00e+00 a 0 HB2.5 HB3.5 302 1.290 1.404 1 T 5.227e+06 0.00e+00 a 0 HG3.7 HG2.7 303 1.397 1.282 1 T 4.905e+06 0.00e+00 a 0 HG2.7 HG3.7 304 3.017 3.188 1 T 6.587e+06 0.00e+00 a 0 HB3.4 HB2.4 305 3.176 3.008 1 T 6.388e+06 0.00e+00 a 0 HB2.4 HB3.4 ; 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 . . 12 ppm . . . 4.7 . . 30668 1 2 . . H 1 H . . 12 ppm . . . 4.7 . . 30668 1 stop_ save_