data_30666 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 30666 _Entry.Title ; NMR solution structure of SFTI-R10 ; _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 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _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' 30666 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. . . 30666 2 P. Harvey P. J. . . 30666 3 T. Durek T. . . . 30666 4 D. Craik D. J. . . 30666 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'BIOSYNTHETIC PROTEIN' . 30666 Inhibitor . 30666 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 30666 spectral_peak_list 1 30666 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 44 30666 '15N chemical shifts' 14 30666 '1H chemical shifts' 97 30666 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 . . 2021-10-10 2019-09-03 update BMRB 'update entry citation' 30666 1 . . 2020-04-16 2019-09-03 original author 'original release' 30666 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 6U7Q . 30666 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 30666 _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 59 _Citation.Journal_issue 28 _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 11273 _Citation.Page_last 11277 _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. . . . 30666 1 2 Simon 'de Veer' S. . . . 30666 1 3 Guojie Wu G. . . . 30666 1 4 Peta Harvey P. . . . 30666 1 5 Kuok Yap K. . . . 30666 1 6 Gordon King G. J. . . 30666 1 7 Joakim Swedberg J. E. . . 30666 1 8 Conan Wang C. K. . . 30666 1 9 Ruby Law . . . . 30666 1 10 Thomas Durek T. . . . 30666 1 11 David Craik D. . . . 30666 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 30666 _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 . . . . . . 30666 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 . . . . . . . . . . . . 30666 1 2 covalent single . 1 . 1 GLY 1 1 N . 1 . 1 ASP 14 14 C . . . . . . . . . . . . 30666 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 30666 _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 ; GRCTKSIPPRCFPD ; _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 I10R _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 1579.865 _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 . 30666 1 2 . ARG . 30666 1 3 . CYS . 30666 1 4 . THR . 30666 1 5 . LYS . 30666 1 6 . SER . 30666 1 7 . ILE . 30666 1 8 . PRO . 30666 1 9 . PRO . 30666 1 10 . ARG . 30666 1 11 . CYS . 30666 1 12 . PHE . 30666 1 13 . PRO . 30666 1 14 . ASP . 30666 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 30666 1 . ARG 2 2 30666 1 . CYS 3 3 30666 1 . THR 4 4 30666 1 . LYS 5 5 30666 1 . SER 6 6 30666 1 . ILE 7 7 30666 1 . PRO 8 8 30666 1 . PRO 9 9 30666 1 . ARG 10 10 30666 1 . CYS 11 11 30666 1 . PHE 12 12 30666 1 . PRO 13 13 30666 1 . ASP 14 14 30666 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 30666 _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 . . . . . . . . . . . . . 30666 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 30666 _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' . . . . . . . . . . . . . . . . 30666 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 30666 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '1.5 mM SFTI-R10, 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-R10 'natural abundance' . . 1 $entity_1 . . 1.5 . . mM 0.2 . . . 30666 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 30666 _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 30666 1 pressure 1 . Pa 30666 1 temperature 298 . K 30666 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 30666 _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 30666 2 pressure 1 . Pa 30666 2 temperature 298 . K 30666 2 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 30666 _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' . . 30666 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID refinement . 30666 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 30666 _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' . . 30666 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'structure calculation' . 30666 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 30666 _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 . . 30666 3 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 30666 3 'peak picking' . 30666 3 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 30666 _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 30666 _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 . . . 30666 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 30666 _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-1H TOCSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30666 1 2 '2D 1H-1H NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30666 1 3 '2D 1H-15N HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30666 1 4 '2D 1H-13C HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30666 1 5 '2D 1H-1H E.COSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30666 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 30666 _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 4.76 internal direct 1.0 . . . . . 30666 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 30666 _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' . . . 30666 1 2 '2D 1H-1H NOESY' . . . 30666 1 3 '2D 1H-15N HSQC' . . . 30666 1 4 '2D 1H-13C HSQC' . . . 30666 1 5 '2D 1H-1H E.COSY' . . . 30666 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 8.506 0.001 . . . . . . A 1 GLY H1 . 30666 1 2 . 1 . 1 1 1 GLY HA2 H 1 3.793 0.002 . . . . . . A 1 GLY HA2 . 30666 1 3 . 1 . 1 1 1 GLY HA3 H 1 4.359 0.005 . . . . . . A 1 GLY HA3 . 30666 1 4 . 1 . 1 1 1 GLY CA C 13 42.527 0.008 . . . . . . A 1 GLY CA . 30666 1 5 . 1 . 1 1 1 GLY N N 15 108.490 0.000 . . . . . . A 1 GLY N . 30666 1 6 . 1 . 1 2 2 ARG H H 1 7.686 0.002 . . . . . . A 2 ARG H . 30666 1 7 . 1 . 1 2 2 ARG HA H 1 4.487 0.004 . . . . . . A 2 ARG HA . 30666 1 8 . 1 . 1 2 2 ARG HB2 H 1 1.970 0.012 . . . . . . A 2 ARG HB2 . 30666 1 9 . 1 . 1 2 2 ARG HB3 H 1 1.919 0.008 . . . . . . A 2 ARG HB3 . 30666 1 10 . 1 . 1 2 2 ARG HG2 H 1 1.612 0.005 . . . . . . A 2 ARG HG2 . 30666 1 11 . 1 . 1 2 2 ARG HG3 H 1 1.611 0.006 . . . . . . A 2 ARG HG3 . 30666 1 12 . 1 . 1 2 2 ARG HD2 H 1 3.199 0.001 . . . . . . A 2 ARG HD2 . 30666 1 13 . 1 . 1 2 2 ARG HD3 H 1 3.199 0.001 . . . . . . A 2 ARG HD3 . 30666 1 14 . 1 . 1 2 2 ARG HE H 1 7.359 0.002 . . . . . . A 2 ARG HE . 30666 1 15 . 1 . 1 2 2 ARG CA C 13 53.243 0.000 . . . . . . A 2 ARG CA . 30666 1 16 . 1 . 1 2 2 ARG CB C 13 28.348 0.000 . . . . . . A 2 ARG CB . 30666 1 17 . 1 . 1 2 2 ARG CG C 13 24.983 0.000 . . . . . . A 2 ARG CG . 30666 1 18 . 1 . 1 2 2 ARG CD C 13 40.490 0.000 . . . . . . A 2 ARG CD . 30666 1 19 . 1 . 1 2 2 ARG N N 15 120.588 0.000 . . . . . . A 2 ARG N . 30666 1 20 . 1 . 1 2 2 ARG NE N 15 125.047 0.000 . . . . . . A 2 ARG NE . 30666 1 21 . 1 . 1 3 3 CYS H H 1 8.558 0.002 . . . . . . A 3 CYS H . 30666 1 22 . 1 . 1 3 3 CYS HA H 1 5.827 0.005 . . . . . . A 3 CYS HA . 30666 1 23 . 1 . 1 3 3 CYS HB2 H 1 3.136 0.007 . . . . . . A 3 CYS HB2 . 30666 1 24 . 1 . 1 3 3 CYS HB3 H 1 2.907 0.004 . . . . . . A 3 CYS HB3 . 30666 1 25 . 1 . 1 3 3 CYS CA C 13 52.966 0.000 . . . . . . A 3 CYS CA . 30666 1 26 . 1 . 1 3 3 CYS CB C 13 46.611 0.001 . . . . . . A 3 CYS CB . 30666 1 27 . 1 . 1 3 3 CYS N N 15 119.134 0.000 . . . . . . A 3 CYS N . 30666 1 28 . 1 . 1 4 4 THR H H 1 9.193 0.002 . . . . . . A 4 THR H . 30666 1 29 . 1 . 1 4 4 THR HA H 1 4.527 0.003 . . . . . . A 4 THR HA . 30666 1 30 . 1 . 1 4 4 THR HB H 1 4.604 0.004 . . . . . . A 4 THR HB . 30666 1 31 . 1 . 1 4 4 THR HG21 H 1 1.507 0.003 . . . . . . A 4 THR HG21 . 30666 1 32 . 1 . 1 4 4 THR HG22 H 1 1.507 0.003 . . . . . . A 4 THR HG22 . 30666 1 33 . 1 . 1 4 4 THR HG23 H 1 1.507 0.003 . . . . . . A 4 THR HG23 . 30666 1 34 . 1 . 1 4 4 THR CA C 13 58.455 0.000 . . . . . . A 4 THR CA . 30666 1 35 . 1 . 1 4 4 THR CB C 13 67.898 0.000 . . . . . . A 4 THR CB . 30666 1 36 . 1 . 1 4 4 THR CG2 C 13 19.539 0.000 . . . . . . A 4 THR CG2 . 30666 1 37 . 1 . 1 4 4 THR N N 15 114.345 0.000 . . . . . . A 4 THR N . 30666 1 38 . 1 . 1 5 5 LYS H H 1 8.584 0.003 . . . . . . A 5 LYS H . 30666 1 39 . 1 . 1 5 5 LYS HA H 1 4.539 0.005 . . . . . . A 5 LYS HA . 30666 1 40 . 1 . 1 5 5 LYS HB2 H 1 2.069 0.001 . . . . . . A 5 LYS HB2 . 30666 1 41 . 1 . 1 5 5 LYS HB3 H 1 1.716 0.002 . . . . . . A 5 LYS HB3 . 30666 1 42 . 1 . 1 5 5 LYS HG2 H 1 1.539 0.001 . . . . . . A 5 LYS HG2 . 30666 1 43 . 1 . 1 5 5 LYS HG3 H 1 1.448 0.002 . . . . . . A 5 LYS HG3 . 30666 1 44 . 1 . 1 5 5 LYS HD2 H 1 1.715 0.003 . . . . . . A 5 LYS HD2 . 30666 1 45 . 1 . 1 5 5 LYS HD3 H 1 1.716 0.003 . . . . . . A 5 LYS HD3 . 30666 1 46 . 1 . 1 5 5 LYS HE2 H 1 3.044 0.003 . . . . . . A 5 LYS HE2 . 30666 1 47 . 1 . 1 5 5 LYS HE3 H 1 3.043 0.003 . . . . . . A 5 LYS HE3 . 30666 1 48 . 1 . 1 5 5 LYS HZ1 H 1 7.536 0.002 . . . . . . A 5 LYS HZ1 . 30666 1 49 . 1 . 1 5 5 LYS HZ2 H 1 7.536 0.002 . . . . . . A 5 LYS HZ2 . 30666 1 50 . 1 . 1 5 5 LYS HZ3 H 1 7.536 0.002 . . . . . . A 5 LYS HZ3 . 30666 1 51 . 1 . 1 5 5 LYS CA C 13 52.559 0.000 . . . . . . A 5 LYS CA . 30666 1 52 . 1 . 1 5 5 LYS CB C 13 28.344 0.014 . . . . . . A 5 LYS CB . 30666 1 53 . 1 . 1 5 5 LYS CG C 13 22.227 0.003 . . . . . . A 5 LYS CG . 30666 1 54 . 1 . 1 5 5 LYS CD C 13 26.140 0.000 . . . . . . A 5 LYS CD . 30666 1 55 . 1 . 1 5 5 LYS CE C 13 39.273 0.000 . . . . . . A 5 LYS CE . 30666 1 56 . 1 . 1 5 5 LYS N N 15 120.227 0.000 . . . . . . A 5 LYS N . 30666 1 57 . 1 . 1 5 5 LYS NZ N 15 112.598 0.000 . . . . . . A 5 LYS NZ . 30666 1 58 . 1 . 1 6 6 SER H H 1 7.368 0.001 . . . . . . A 6 SER H . 30666 1 59 . 1 . 1 6 6 SER HA H 1 4.411 0.003 . . . . . . A 6 SER HA . 30666 1 60 . 1 . 1 6 6 SER HB2 H 1 3.934 0.009 . . . . . . A 6 SER HB2 . 30666 1 61 . 1 . 1 6 6 SER HB3 H 1 3.817 0.005 . . . . . . A 6 SER HB3 . 30666 1 62 . 1 . 1 6 6 SER CA C 13 54.736 0.000 . . . . . . A 6 SER CA . 30666 1 63 . 1 . 1 6 6 SER CB C 13 62.445 0.003 . . . . . . A 6 SER CB . 30666 1 64 . 1 . 1 6 6 SER N N 15 114.305 0.000 . . . . . . A 6 SER N . 30666 1 65 . 1 . 1 7 7 ILE H H 1 8.258 0.004 . . . . . . A 7 ILE H . 30666 1 66 . 1 . 1 7 7 ILE HA H 1 4.313 0.007 . . . . . . A 7 ILE HA . 30666 1 67 . 1 . 1 7 7 ILE HB H 1 1.820 0.007 . . . . . . A 7 ILE HB . 30666 1 68 . 1 . 1 7 7 ILE HG12 H 1 1.092 0.008 . . . . . . A 7 ILE HG12 . 30666 1 69 . 1 . 1 7 7 ILE HG13 H 1 1.488 0.008 . . . . . . A 7 ILE HG13 . 30666 1 70 . 1 . 1 7 7 ILE HG21 H 1 0.864 0.001 . . . . . . A 7 ILE HG21 . 30666 1 71 . 1 . 1 7 7 ILE HG22 H 1 0.864 0.001 . . . . . . A 7 ILE HG22 . 30666 1 72 . 1 . 1 7 7 ILE HG23 H 1 0.864 0.001 . . . . . . A 7 ILE HG23 . 30666 1 73 . 1 . 1 7 7 ILE HD11 H 1 0.865 0.001 . . . . . . A 7 ILE HD11 . 30666 1 74 . 1 . 1 7 7 ILE HD12 H 1 0.865 0.001 . . . . . . A 7 ILE HD12 . 30666 1 75 . 1 . 1 7 7 ILE HD13 H 1 0.865 0.001 . . . . . . A 7 ILE HD13 . 30666 1 76 . 1 . 1 7 7 ILE CA C 13 55.136 0.000 . . . . . . A 7 ILE CA . 30666 1 77 . 1 . 1 7 7 ILE CB C 13 36.761 0.000 . . . . . . A 7 ILE CB . 30666 1 78 . 1 . 1 7 7 ILE CG1 C 13 24.312 0.012 . . . . . . A 7 ILE CG1 . 30666 1 79 . 1 . 1 7 7 ILE CG2 C 13 14.249 0.000 . . . . . . A 7 ILE CG2 . 30666 1 80 . 1 . 1 7 7 ILE CD1 C 13 9.979 0.000 . . . . . . A 7 ILE CD1 . 30666 1 81 . 1 . 1 7 7 ILE N N 15 119.295 0.000 . . . . . . A 7 ILE N . 30666 1 82 . 1 . 1 8 8 PRO HA H 1 5.117 0.004 . . . . . . A 8 PRO HA . 30666 1 83 . 1 . 1 8 8 PRO HB2 H 1 2.468 0.002 . . . . . . A 8 PRO HB2 . 30666 1 84 . 1 . 1 8 8 PRO HB3 H 1 2.044 0.002 . . . . . . A 8 PRO HB3 . 30666 1 85 . 1 . 1 8 8 PRO HG2 H 1 1.980 0.005 . . . . . . A 8 PRO HG2 . 30666 1 86 . 1 . 1 8 8 PRO HG3 H 1 1.861 0.003 . . . . . . A 8 PRO HG3 . 30666 1 87 . 1 . 1 8 8 PRO HD2 H 1 3.579 0.006 . . . . . . A 8 PRO HD2 . 30666 1 88 . 1 . 1 8 8 PRO HD3 H 1 3.575 0.007 . . . . . . A 8 PRO HD3 . 30666 1 89 . 1 . 1 8 8 PRO CA C 13 59.565 0.000 . . . . . . A 8 PRO CA . 30666 1 90 . 1 . 1 8 8 PRO CB C 13 30.317 0.011 . . . . . . A 8 PRO CB . 30666 1 91 . 1 . 1 8 8 PRO CG C 13 22.045 0.002 . . . . . . A 8 PRO CG . 30666 1 92 . 1 . 1 8 8 PRO CD C 13 47.271 0.000 . . . . . . A 8 PRO CD . 30666 1 93 . 1 . 1 9 9 PRO HA H 1 4.215 0.001 . . . . . . A 9 PRO HA . 30666 1 94 . 1 . 1 9 9 PRO HB2 H 1 2.447 0.007 . . . . . . A 9 PRO HB2 . 30666 1 95 . 1 . 1 9 9 PRO HB3 H 1 1.845 0.003 . . . . . . A 9 PRO HB3 . 30666 1 96 . 1 . 1 9 9 PRO HG2 H 1 2.107 0.010 . . . . . . A 9 PRO HG2 . 30666 1 97 . 1 . 1 9 9 PRO HG3 H 1 2.102 0.011 . . . . . . A 9 PRO HG3 . 30666 1 98 . 1 . 1 9 9 PRO HD2 H 1 3.826 0.002 . . . . . . A 9 PRO HD2 . 30666 1 99 . 1 . 1 9 9 PRO HD3 H 1 3.703 0.002 . . . . . . A 9 PRO HD3 . 30666 1 100 . 1 . 1 9 9 PRO CA C 13 60.834 0.000 . . . . . . A 9 PRO CA . 30666 1 101 . 1 . 1 9 9 PRO CB C 13 29.904 0.006 . . . . . . A 9 PRO CB . 30666 1 102 . 1 . 1 9 9 PRO CG C 13 24.600 0.000 . . . . . . A 9 PRO CG . 30666 1 103 . 1 . 1 9 9 PRO CD C 13 48.018 0.001 . . . . . . A 9 PRO CD . 30666 1 104 . 1 . 1 10 10 ARG H H 1 7.741 0.001 . . . . . . A 10 ARG H . 30666 1 105 . 1 . 1 10 10 ARG HA H 1 4.503 0.004 . . . . . . A 10 ARG HA . 30666 1 106 . 1 . 1 10 10 ARG HB2 H 1 1.687 0.003 . . . . . . A 10 ARG HB2 . 30666 1 107 . 1 . 1 10 10 ARG HB3 H 1 1.687 0.003 . . . . . . A 10 ARG HB3 . 30666 1 108 . 1 . 1 10 10 ARG HG2 H 1 1.442 0.002 . . . . . . A 10 ARG HG2 . 30666 1 109 . 1 . 1 10 10 ARG HG3 H 1 1.329 0.003 . . . . . . A 10 ARG HG3 . 30666 1 110 . 1 . 1 10 10 ARG HD2 H 1 3.093 0.006 . . . . . . A 10 ARG HD2 . 30666 1 111 . 1 . 1 10 10 ARG HD3 H 1 3.093 0.006 . . . . . . A 10 ARG HD3 . 30666 1 112 . 1 . 1 10 10 ARG HE H 1 7.030 0.000 . . . . . . A 10 ARG HE . 30666 1 113 . 1 . 1 10 10 ARG CA C 13 52.280 0.000 . . . . . . A 10 ARG CA . 30666 1 114 . 1 . 1 10 10 ARG CB C 13 28.872 0.000 . . . . . . A 10 ARG CB . 30666 1 115 . 1 . 1 10 10 ARG CG C 13 24.242 0.015 . . . . . . A 10 ARG CG . 30666 1 116 . 1 . 1 10 10 ARG CD C 13 40.525 0.000 . . . . . . A 10 ARG CD . 30666 1 117 . 1 . 1 10 10 ARG N N 15 122.034 0.000 . . . . . . A 10 ARG N . 30666 1 118 . 1 . 1 10 10 ARG NE N 15 125.087 0.000 . . . . . . A 10 ARG NE . 30666 1 119 . 1 . 1 11 11 CYS H H 1 8.627 0.002 . . . . . . A 11 CYS H . 30666 1 120 . 1 . 1 11 11 CYS HA H 1 5.412 0.005 . . . . . . A 11 CYS HA . 30666 1 121 . 1 . 1 11 11 CYS HB2 H 1 2.946 0.004 . . . . . . A 11 CYS HB2 . 30666 1 122 . 1 . 1 11 11 CYS HB3 H 1 2.860 0.005 . . . . . . A 11 CYS HB3 . 30666 1 123 . 1 . 1 11 11 CYS CA C 13 52.789 0.000 . . . . . . A 11 CYS CA . 30666 1 124 . 1 . 1 11 11 CYS CB C 13 44.254 0.004 . . . . . . A 11 CYS CB . 30666 1 125 . 1 . 1 11 11 CYS N N 15 121.757 0.000 . . . . . . A 11 CYS N . 30666 1 126 . 1 . 1 12 12 PHE H H 1 8.813 0.003 . . . . . . A 12 PHE H . 30666 1 127 . 1 . 1 12 12 PHE HA H 1 4.934 0.006 . . . . . . A 12 PHE HA . 30666 1 128 . 1 . 1 12 12 PHE HB2 H 1 3.420 0.004 . . . . . . A 12 PHE HB2 . 30666 1 129 . 1 . 1 12 12 PHE HB3 H 1 3.022 0.007 . . . . . . A 12 PHE HB3 . 30666 1 130 . 1 . 1 12 12 PHE HD1 H 1 7.329 0.002 . . . . . . A 12 PHE HD1 . 30666 1 131 . 1 . 1 12 12 PHE HD2 H 1 7.329 0.002 . . . . . . A 12 PHE HD2 . 30666 1 132 . 1 . 1 12 12 PHE HE1 H 1 7.282 0.001 . . . . . . A 12 PHE HE1 . 30666 1 133 . 1 . 1 12 12 PHE HE2 H 1 7.282 0.001 . . . . . . A 12 PHE HE2 . 30666 1 134 . 1 . 1 12 12 PHE HZ H 1 7.229 0.000 . . . . . . A 12 PHE HZ . 30666 1 135 . 1 . 1 12 12 PHE CA C 13 54.089 0.000 . . . . . . A 12 PHE CA . 30666 1 136 . 1 . 1 12 12 PHE CB C 13 36.578 0.004 . . . . . . A 12 PHE CB . 30666 1 137 . 1 . 1 12 12 PHE N N 15 122.169 0.000 . . . . . . A 12 PHE N . 30666 1 138 . 1 . 1 13 13 PRO HA H 1 4.437 0.002 . . . . . . A 13 PRO HA . 30666 1 139 . 1 . 1 13 13 PRO HB2 H 1 2.485 0.005 . . . . . . A 13 PRO HB2 . 30666 1 140 . 1 . 1 13 13 PRO HB3 H 1 2.030 0.006 . . . . . . A 13 PRO HB3 . 30666 1 141 . 1 . 1 13 13 PRO HG2 H 1 2.235 0.004 . . . . . . A 13 PRO HG2 . 30666 1 142 . 1 . 1 13 13 PRO HG3 H 1 2.117 0.005 . . . . . . A 13 PRO HG3 . 30666 1 143 . 1 . 1 13 13 PRO HD2 H 1 4.082 0.005 . . . . . . A 13 PRO HD2 . 30666 1 144 . 1 . 1 13 13 PRO HD3 H 1 4.081 0.003 . . . . . . A 13 PRO HD3 . 30666 1 145 . 1 . 1 13 13 PRO CA C 13 62.688 0.000 . . . . . . A 13 PRO CA . 30666 1 146 . 1 . 1 13 13 PRO CB C 13 29.086 0.008 . . . . . . A 13 PRO CB . 30666 1 147 . 1 . 1 13 13 PRO CG C 13 25.046 0.010 . . . . . . A 13 PRO CG . 30666 1 148 . 1 . 1 13 13 PRO CD C 13 48.554 0.000 . . . . . . A 13 PRO CD . 30666 1 149 . 1 . 1 14 14 ASP H H 1 7.914 0.001 . . . . . . A 14 ASP H . 30666 1 150 . 1 . 1 14 14 ASP HA H 1 4.584 0.005 . . . . . . A 14 ASP HA . 30666 1 151 . 1 . 1 14 14 ASP HB2 H 1 3.247 0.013 . . . . . . A 14 ASP HB2 . 30666 1 152 . 1 . 1 14 14 ASP HB3 H 1 2.903 0.021 . . . . . . A 14 ASP HB3 . 30666 1 153 . 1 . 1 14 14 ASP CA C 13 50.275 0.000 . . . . . . A 14 ASP CA . 30666 1 154 . 1 . 1 14 14 ASP CB C 13 34.899 0.000 . . . . . . A 14 ASP CB . 30666 1 155 . 1 . 1 14 14 ASP N N 15 113.119 0.000 . . . . . . A 14 ASP N . 30666 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 30666 _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 7.361 1.920 1 T 3.766e+04 0.00e+00 a 0 HE.2 HB3.2 2 7.361 1.971 1 T 8.172e+04 0.00e+00 a 0 HE.2 HB2.2 3 7.356 3.199 1 T 7.071e+05 0.00e+00 a 0 HE.2 HD3.2 3 7.356 3.199 1 T 7.071e+05 0.00e+00 a 0 HE.2 HD2.2 4 7.685 3.794 1 T 3.682e+05 0.00e+00 a 0 H.2 HA3.1 5 7.683 4.355 1 T 4.729e+05 0.00e+00 a 0 H.2 HA2.1 6 7.688 4.488 1 T 9.237e+05 0.00e+00 a 0 H.2 HA.2 7 8.504 4.358 1 T 1.231e+06 0.00e+00 a 0 H.1 HA2.1 8 8.504 3.794 1 T 1.952e+06 0.00e+00 a 0 H.1 HA3.1 11 8.554 5.829 1 T 1.744e+06 0.00e+00 a 0 H.3 HA.3 12 8.559 4.487 1 T 5.036e+06 0.00e+00 a 0 H.3 HA.2 13 9.192 5.827 1 T 4.958e+06 0.00e+00 a 0 H.4 HA.3 14 9.192 4.526 1 T 6.539e+05 0.00e+00 a 0 H.4 HA.4 15 9.192 4.598 1 T 3.884e+05 0.00e+00 a 0 H.4 HB.4 16 9.191 5.412 1 T 5.320e+05 0.00e+00 a 0 H.4 HA.11 17 8.814 5.828 1 T 6.094e+05 0.00e+00 a 0 H.12 HA.3 18 8.584 4.529 1 T 5.304e+06 0.00e+00 a 0 H.5 HA.5 19 8.586 2.069 1 T 4.010e+05 0.00e+00 a 0 H.5 HB2.5 20 8.586 1.450 1 T 1.186e+05 0.00e+00 a 0 H.5 HG3.5 21 8.586 1.711 1 T 1.592e+06 0.00e+00 a 0 H.5 HD3.5 21 8.586 1.711 1 T 1.592e+06 0.00e+00 a 0 H.5 HD2.5 22 7.369 4.542 1 T 8.684e+05 0.00e+00 a 0 H.6 HA.5 23 7.370 4.414 1 T 1.394e+06 0.00e+00 a 0 H.6 HA.6 24 7.370 3.934 1 T 2.453e+05 0.00e+00 a 0 H.6 HB2.6 25 7.369 3.823 1 T 5.016e+05 0.00e+00 a 0 H.6 HB3.6 26 8.261 4.412 1 T 2.656e+06 0.00e+00 a 0 H.7 HA.6 27 8.260 1.824 1 T 1.511e+06 0.00e+00 a 0 H.7 HB.7 28 8.260 1.487 1 T 3.562e+05 0.00e+00 a 0 H.7 HG13.7 29 8.261 1.102 1 T 1.875e+05 0.00e+00 a 0 H.7 HG12.7 30 8.260 0.865 1 T 2.736e+05 0.00e+00 a 0 H.7 QD1.7 30 8.260 0.865 1 T 2.736e+05 0.00e+00 a 0 H.7 QG2.7 31 5.119 4.317 1 T 7.392e+05 0.00e+00 a 0 HA.8 HA.7 32 3.567 5.117 1 T 2.144e+05 0.00e+00 a 0 HD2.8 HA.8 32 3.567 5.117 1 T 2.144e+05 0.00e+00 a 0 HD3.8 HA.8 33 3.582 2.466 1 T 2.638e+05 0.00e+00 a 0 HD2.8 HB2.8 34 3.561 2.466 1 T 2.549e+05 0.00e+00 a 0 HD3.8 HB2.8 35 3.592 1.981 1 T 1.913e+06 0.00e+00 a 0 HD2.8 HG2.8 36 3.562 1.986 1 T 1.373e+06 0.00e+00 a 0 HD3.8 HG2.8 37 3.580 1.861 1 T 1.885e+06 0.00e+00 a 0 HD3.8 HG3.8 37 3.580 1.861 1 T 1.885e+06 0.00e+00 a 0 HD2.8 HG3.8 38 5.116 2.046 1 T 2.025e+05 0.00e+00 a 0 HA.8 HB3.8 39 3.578 2.047 1 T 2.405e+05 0.00e+00 a 0 HD3.8 HB3.8 39 3.578 2.047 1 T 2.405e+05 0.00e+00 a 0 HD2.8 HB3.8 40 5.106 2.465 1 T 5.348e+05 0.00e+00 a 0 HA.8 HB2.8 41 4.315 5.118 1 T 1.231e+06 0.00e+00 a 0 HA.7 HA.8 42 3.824 5.119 1 T 3.183e+06 0.00e+00 a 0 HD2.9 HA.8 43 3.704 5.118 1 T 2.210e+06 0.00e+00 a 0 HD3.9 HA.8 44 5.120 3.827 1 T 5.943e+05 0.00e+00 a 0 HA.8 HD2.9 45 5.120 3.704 1 T 3.075e+05 0.00e+00 a 0 HA.8 HD3.9 46 3.822 1.842 1 T 2.016e+05 0.00e+00 a 0 HD2.9 HB3.9 47 3.704 1.844 1 T 3.464e+05 0.00e+00 a 0 HD3.9 HB3.9 48 3.704 2.460 1 T 5.002e+05 0.00e+00 a 0 HD3.9 HB2.9 49 3.823 2.447 1 T 4.317e+05 0.00e+00 a 0 HD2.9 HB2.9 50 4.214 1.848 1 T -3.756e+05 0.00e+00 a 0 HA.9 HB3.9 51 4.215 2.444 1 T 2.333e+06 0.00e+00 a 0 HA.9 HB2.9 52 7.741 4.216 1 T 4.739e+06 0.00e+00 a 0 H.10 HA.9 53 7.743 4.511 1 T 8.507e+05 0.00e+00 a 0 H.10 HA.10 54 7.742 1.507 1 T 2.891e+05 0.00e+00 a 0 H.10 QG2.4 55 7.741 1.846 1 T 3.251e+05 0.00e+00 a 0 H.10 HB3.9 56 7.741 1.688 1 T 1.617e+06 0.00e+00 a 0 H.10 HB2.10 57 8.631 5.416 1 T 1.679e+06 0.00e+00 a 0 H.11 HA.11 58 8.625 4.503 1 T 4.944e+06 0.00e+00 a 0 H.11 HA.10 59 8.626 2.943 1 T 3.442e+05 0.00e+00 a 0 H.11 HB2.11 60 8.626 2.860 1 T 1.393e+06 0.00e+00 a 0 H.11 HB3.11 61 8.814 5.412 1 T 5.759e+06 0.00e+00 a 0 H.12 HA.11 62 8.804 4.927 1 T 5.677e+05 0.00e+00 a 0 H.12 HA.12 63 8.814 3.418 1 T 3.905e+05 0.00e+00 a 0 H.12 HB2.12 64 8.814 3.022 1 T 2.413e+06 0.00e+00 a 0 H.12 HB3.12 65 4.083 4.929 1 T 4.040e+06 0.00e+00 a 0 HD3.13 HA.12 66 7.912 4.589 1 T 1.184e+06 0.00e+00 a 0 H.14 HA.14 67 7.914 3.238 1 T 3.083e+05 0.00e+00 a 0 H.14 HB2.14 68 7.914 2.896 1 T 1.340e+06 0.00e+00 a 0 H.14 HB3.14 69 8.260 3.936 1 T 1.748e+06 0.00e+00 a 0 H.7 HB2.6 70 8.259 3.823 1 T 4.641e+05 0.00e+00 a 0 H.7 HB3.6 71 9.192 1.508 1 T 1.373e+06 0.00e+00 a 0 H.4 QG2.4 72 4.080 2.481 1 T 2.154e+05 0.00e+00 a 0 HD3.13 HB2.13 72 4.080 2.481 1 T 2.154e+05 0.00e+00 a 0 HD2.13 HB2.13 73 2.489 4.088 1 T 3.310e+05 0.00e+00 a 0 HB2.13 HD3.13 73 2.489 4.088 1 T 3.310e+05 0.00e+00 a 0 HB2.13 HD2.13 74 2.233 4.079 1 T 2.531e+06 0.00e+00 a 0 HG2.13 HD3.13 74 2.233 4.079 1 T 2.531e+06 0.00e+00 a 0 HG2.13 HD2.13 75 2.112 4.075 1 T 1.290e+06 0.00e+00 a 0 HG3.13 HD3.13 75 2.112 4.075 1 T 1.290e+06 0.00e+00 a 0 HG3.13 HD2.13 76 2.035 4.076 1 T 1.010e+06 0.00e+00 a 0 HB3.13 HD3.13 76 2.035 4.076 1 T 1.010e+06 0.00e+00 a 0 HB3.13 HD2.13 77 2.490 4.438 1 T 1.458e+06 0.00e+00 a 0 HB2.13 HA.13 78 2.233 4.439 1 T 2.348e+05 0.00e+00 a 0 HG2.13 HA.13 79 2.113 4.438 1 T 3.536e+05 0.00e+00 a 0 HG3.13 HA.13 80 2.017 4.434 1 T 4.558e+05 0.00e+00 a 0 HB3.13 HA.13 81 7.914 4.439 1 T 4.796e+05 0.00e+00 a 0 H.14 HA.13 82 7.914 4.079 1 T 5.648e+05 0.00e+00 a 0 H.14 HD2.13 82 7.914 4.079 1 T 5.648e+05 0.00e+00 a 0 H.14 HD3.13 83 5.828 5.412 1 T 4.256e+06 0.00e+00 a 0 HA.3 HA.11 84 5.413 5.828 1 T 2.747e+06 0.00e+00 a 0 HA.11 HA.3 85 5.818 3.143 1 T 7.497e+05 0.00e+00 a 0 HA.3 HB2.3 86 8.559 3.141 1 T 1.483e+06 0.00e+00 a 0 H.3 HB2.3 87 8.558 2.912 1 T 3.489e+05 0.00e+00 a 0 H.3 HB3.3 88 2.469 5.117 1 T 1.328e+06 0.00e+00 a 0 HB2.8 HA.8 89 2.043 5.116 1 T 8.097e+05 0.00e+00 a 0 HB3.8 HA.8 90 1.869 5.116 1 T 1.817e+05 0.00e+00 a 0 HG3.8 HA.8 91 9.192 2.906 1 T 1.199e+06 0.00e+00 a 0 H.4 HB3.3 92 9.191 3.132 1 T 2.401e+05 0.00e+00 a 0 H.4 HB2.3 93 9.191 1.688 1 T 2.297e+05 0.00e+00 a 0 H.4 HB3.10 93 9.191 1.688 1 T 2.297e+05 0.00e+00 a 0 H.4 HB2.10 94 9.192 7.741 1 T 1.202e+06 0.00e+00 a 0 H.4 H.10 95 8.814 2.947 1 T 1.151e+06 0.00e+00 a 0 H.12 HB2.11 96 8.814 2.870 1 T 2.777e+05 0.00e+00 a 0 H.12 HB3.11 97 8.629 1.687 1 T 3.843e+05 0.00e+00 a 0 H.11 HB3.10 97 8.629 1.687 1 T 3.843e+05 0.00e+00 a 0 H.11 HB2.10 98 8.585 4.607 1 T 2.197e+06 0.00e+00 a 0 H.5 HB.4 99 8.585 1.515 1 T 3.439e+05 0.00e+00 a 0 H.5 QG2.4 100 8.559 1.920 1 T 5.173e+05 0.00e+00 a 0 H.3 HB3.2 101 8.559 1.611 1 T 2.707e+05 0.00e+00 a 0 H.3 HG2.2 102 8.507 4.585 1 T 4.950e+05 0.00e+00 a 0 H.1 HA.14 103 8.506 7.686 1 T 1.472e+06 0.00e+00 a 0 H.1 H.2 104 8.506 7.915 1 T 1.209e+06 0.00e+00 a 0 H.1 H.14 105 8.585 7.367 1 T 7.439e+05 0.00e+00 a 0 H.5 H.6 106 8.812 7.330 1 T 3.916e+05 0.00e+00 a 0 H.12 QD.12 107 8.817 7.683 1 T 2.313e+05 0.00e+00 a 0 H.12 H.2 108 8.250 4.317 1 T 6.755e+05 0.00e+00 a 0 H.7 HA.7 109 7.914 3.420 1 T 8.537e+05 0.00e+00 a 0 H.14 HB2.12 110 7.913 3.023 1 T 6.919e+05 0.00e+00 a 0 H.14 HB3.12 111 7.914 2.030 1 T 5.685e+05 0.00e+00 a 0 H.14 HB3.13 112 7.914 8.505 1 T 1.475e+06 0.00e+00 a 0 H.14 H.1 113 7.741 9.193 1 T 1.212e+06 0.00e+00 a 0 H.10 H.4 114 7.739 2.444 1 T 2.928e+05 0.00e+00 a 0 H.10 HB2.9 115 7.686 3.024 1 T 3.920e+05 0.00e+00 a 0 H.2 HB3.12 116 7.686 1.976 1 T 1.483e+06 0.00e+00 a 0 H.2 HB2.2 117 7.687 1.920 1 T 6.996e+05 0.00e+00 a 0 H.2 HB3.2 118 7.685 1.611 1 T 6.805e+05 0.00e+00 a 0 H.2 HG2.2 118 7.685 1.611 1 T 6.805e+05 0.00e+00 a 0 H.2 HG3.2 119 7.684 8.506 1 T 1.634e+06 0.00e+00 a 0 H.2 H.1 120 7.687 8.816 1 T 3.219e+05 0.00e+00 a 0 H.2 H.12 121 7.367 4.607 1 T 6.263e+05 0.00e+00 a 0 H.6 HB.4 122 7.367 4.215 1 T 4.370e+05 0.00e+00 a 0 H.6 HA.9 123 7.330 3.419 1 T 8.146e+05 0.00e+00 a 0 QD.12 HB2.12 124 7.330 3.025 1 T 1.297e+06 0.00e+00 a 0 QD.12 HB3.12 125 7.329 4.082 1 T 6.153e+05 0.00e+00 a 0 QD.12 HD3.13 125 7.329 4.082 1 T 6.153e+05 0.00e+00 a 0 QD.12 HD2.13 126 7.332 4.933 1 T 3.915e+05 0.00e+00 a 0 QD.12 HA.12 127 7.325 5.817 1 T 1.778e+05 0.00e+00 a 0 QD.12 HA.3 128 7.329 5.406 1 T 1.992e+05 0.00e+00 a 0 QD.12 HA.11 129 7.326 1.502 1 T 2.402e+05 0.00e+00 a 0 QD.12 QG2.4 130 7.283 3.021 1 T 2.198e+05 0.00e+00 a 0 QE.12 HB3.12 131 7.281 1.507 1 T 6.397e+05 0.00e+00 a 0 QE.12 QG2.4 132 7.282 1.687 1 T 2.225e+05 0.00e+00 a 0 QE.12 HB2.10 132 7.282 1.687 1 T 2.225e+05 0.00e+00 a 0 QE.12 HB3.10 133 7.329 1.972 1 T 2.106e+05 0.00e+00 a 0 QD.12 HB2.2 134 7.229 1.509 1 T 3.262e+05 0.00e+00 a 0 HZ.12 QG2.4 135 7.328 8.812 1 T 6.292e+05 0.00e+00 a 0 QD.12 H.12 136 7.368 8.587 1 T 8.411e+05 0.00e+00 a 0 H.6 H.5 137 7.282 9.201 1 T 2.128e+05 0.00e+00 a 0 QE.12 H.4 138 5.826 2.906 1 T 9.271e+05 0.00e+00 a 0 HA.3 HB3.3 139 5.418 2.951 1 T 1.369e+05 0.00e+00 a 0 HA.11 HB2.11 140 5.411 2.857 1 T 9.314e+05 0.00e+00 a 0 HA.11 HB3.11 141 5.837 8.560 1 T 1.565e+06 0.00e+00 a 0 HA.3 H.3 142 5.827 8.814 1 T 4.391e+05 0.00e+00 a 0 HA.3 H.12 143 5.827 9.193 1 T 3.310e+06 0.00e+00 a 0 HA.3 H.4 144 5.401 8.624 1 T 1.417e+06 0.00e+00 a 0 HA.11 H.11 145 5.413 8.814 1 T 2.496e+06 0.00e+00 a 0 HA.11 H.12 146 5.412 9.192 1 T 2.330e+05 0.00e+00 a 0 HA.11 H.4 147 4.945 3.023 1 T 4.679e+05 0.00e+00 a 0 HA.12 HB3.12 148 3.928 4.413 1 T 1.273e+06 0.00e+00 a 0 HB2.6 HA.6 149 3.823 4.409 1 T 1.244e+06 0.00e+00 a 0 HB3.6 HA.6 150 4.420 3.936 1 T 3.787e+05 0.00e+00 a 0 - - 151 3.792 4.356 1 T 9.729e+06 0.00e+00 a 0 HA3.1 HA2.1 152 4.370 3.790 1 T 7.435e+06 0.00e+00 a 0 HA2.1 HA3.1 153 4.082 3.420 1 T 2.314e+06 0.00e+00 a 0 HD2.13 HB2.12 153 4.082 3.420 1 T 2.314e+06 0.00e+00 a 0 HD3.13 HB2.12 154 4.084 3.028 1 T 2.536e+05 0.00e+00 a 0 HD2.13 HB3.12 154 4.084 3.028 1 T 2.536e+05 0.00e+00 a 0 HD3.13 HB3.12 155 4.081 2.238 1 T 1.929e+06 0.00e+00 a 0 HD2.13 HG2.13 155 4.081 2.238 1 T 1.929e+06 0.00e+00 a 0 HD3.13 HG2.13 156 4.097 2.126 1 T 8.230e+05 0.00e+00 a 0 HD2.13 HG3.13 157 4.079 2.033 1 T 6.167e+05 0.00e+00 a 0 HD3.13 HB3.13 157 4.079 2.033 1 T 6.167e+05 0.00e+00 a 0 HD2.13 HB3.13 158 3.931 3.811 1 T 2.104e+07 0.00e+00 a 0 HB2.6 HB3.6 159 3.820 3.959 1 T 1.973e+07 0.00e+00 a 0 HB3.6 HB2.6 160 3.827 2.112 1 T 2.691e+06 0.00e+00 a 0 HD2.9 HG3.9 160 3.827 2.112 1 T 2.691e+06 0.00e+00 a 0 HD2.9 HG2.9 161 3.704 2.083 1 T 3.227e+06 0.00e+00 a 0 HD3.9 HG3.9 161 3.704 2.083 1 T 3.227e+06 0.00e+00 a 0 HD3.9 HG2.9 162 3.824 3.702 1 T 2.213e+07 0.00e+00 a 0 HD2.9 HD3.9 163 3.706 3.829 1 T 2.567e+07 0.00e+00 a 0 HD3.9 HD2.9 164 3.417 4.933 1 T 1.003e+06 0.00e+00 a 0 HB2.12 HA.12 165 3.419 4.078 1 T 2.588e+06 0.00e+00 a 0 HB2.12 HD3.13 165 3.419 4.078 1 T 2.588e+06 0.00e+00 a 0 HB2.12 HD2.13 166 3.417 3.023 1 T 4.831e+06 0.00e+00 a 0 HB2.12 HB3.12 167 3.241 4.580 1 T 5.465e+05 0.00e+00 a 0 HB2.14 HA.14 168 2.892 4.582 1 T 5.726e+05 0.00e+00 a 0 HB3.14 HA.14 169 2.892 3.240 1 T 6.170e+06 0.00e+00 a 0 HB3.14 HB2.14 170 3.242 2.890 1 T 4.320e+06 0.00e+00 a 0 HB2.14 HB3.14 171 4.316 0.864 1 T 3.861e+05 0.00e+00 a 0 HA.7 - 172 3.044 1.718 1 T -1.916e+06 0.00e+00 a 0 HE2.5 HD3.5 172 3.044 1.718 1 T -1.916e+06 0.00e+00 a 0 HE2.5 HB3.5 172 3.044 1.718 1 T -1.916e+06 0.00e+00 a 0 HE2.5 HD2.5 173 1.717 3.042 1 T -2.381e+06 0.00e+00 a 0 HD3.5 HE3.5 173 1.717 3.042 1 T -2.381e+06 0.00e+00 a 0 HD3.5 HE2.5 173 1.717 3.042 1 T -2.381e+06 0.00e+00 a 0 HB3.5 HE3.5 173 1.717 3.042 1 T -2.381e+06 0.00e+00 a 0 HB3.5 HE2.5 173 1.717 3.042 1 T -2.381e+06 0.00e+00 a 0 HD2.5 HE3.5 173 1.717 3.042 1 T -2.381e+06 0.00e+00 a 0 HD2.5 HE2.5 174 1.541 3.042 1 T -4.462e+05 0.00e+00 a 0 HG2.5 HE2.5 174 1.541 3.042 1 T -4.462e+05 0.00e+00 a 0 HG2.5 HE3.5 175 1.446 3.042 1 T -3.748e+05 0.00e+00 a 0 HG3.5 HE3.5 175 1.446 3.042 1 T -3.748e+05 0.00e+00 a 0 HG3.5 HE2.5 176 3.201 1.983 1 T 2.859e+04 0.00e+00 a 0 HD2.2 HB2.2 176 3.201 1.983 1 T 2.859e+04 0.00e+00 a 0 HD3.2 HB2.2 177 3.199 1.921 1 T 1.061e+05 0.00e+00 a 0 HD3.2 HB3.2 177 3.199 1.921 1 T 1.061e+05 0.00e+00 a 0 HD2.2 HB3.2 178 3.201 1.610 1 T 3.374e+06 0.00e+00 a 0 HD2.2 HG3.2 178 3.201 1.610 1 T 3.374e+06 0.00e+00 a 0 HD2.2 HG2.2 178 3.201 1.610 1 T 3.374e+06 0.00e+00 a 0 HD3.2 HG3.2 178 3.201 1.610 1 T 3.374e+06 0.00e+00 a 0 HD3.2 HG2.2 179 3.121 2.904 1 T 1.633e+07 0.00e+00 a 0 HB2.3 HB3.3 180 2.914 3.136 1 T 2.168e+07 0.00e+00 a 0 HB3.3 HB2.3 181 3.094 1.328 1 T -4.947e+05 0.00e+00 a 0 HD3.10 HG3.10 181 3.094 1.328 1 T -4.947e+05 0.00e+00 a 0 HD2.10 HG3.10 182 3.096 1.446 1 T 2.532e+06 0.00e+00 a 0 HD3.10 HG2.10 182 3.096 1.446 1 T 2.532e+06 0.00e+00 a 0 HD2.10 HG2.10 183 3.137 5.825 1 T 2.822e+05 0.00e+00 a 0 HB2.3 HA.3 184 2.906 5.829 1 T 7.930e+05 0.00e+00 a 0 HB3.3 HA.3 185 2.946 5.416 1 T 6.455e+05 0.00e+00 a 0 HB2.11 HA.11 186 2.862 5.411 1 T 1.710e+06 0.00e+00 a 0 HB3.11 HA.11 187 3.022 4.939 1 T 2.913e+05 0.00e+00 a 0 HB3.12 HA.12 188 3.024 3.416 1 T 5.379e+06 0.00e+00 a 0 HB3.12 HB2.12 189 3.039 4.083 1 T 3.776e+05 0.00e+00 a 0 - - 190 3.025 4.080 1 T 3.680e+05 0.00e+00 a 0 HB3.12 HD2.13 190 3.025 4.080 1 T 3.680e+05 0.00e+00 a 0 HB3.12 HD3.13 191 2.442 4.216 1 T 1.803e+06 0.00e+00 a 0 HB2.9 HA.9 192 2.089 4.213 1 T 1.024e+05 0.00e+00 a 0 HG3.9 HA.9 193 1.849 4.213 1 T -8.537e+04 0.00e+00 a 0 HB3.9 HA.9 194 2.067 4.543 1 T 8.881e+05 0.00e+00 a 0 HB2.5 HA.5 195 1.966 4.484 1 T 5.884e+05 0.00e+00 a 0 HB2.2 HA.2 196 1.917 4.487 1 T 7.062e+05 0.00e+00 a 0 HB3.2 HA.2 197 1.611 4.489 1 T 5.922e+05 0.00e+00 a 0 HG3.2 HA.2 197 1.611 4.489 1 T 5.922e+05 0.00e+00 a 0 HG2.2 HA.2 198 1.915 3.199 1 T 2.143e+05 0.00e+00 a 0 HB3.2 HD3.2 198 1.915 3.199 1 T 2.143e+05 0.00e+00 a 0 HB3.2 HD2.2 199 1.606 3.199 1 T 2.951e+06 0.00e+00 a 0 HG3.2 HD3.2 199 1.606 3.199 1 T 2.951e+06 0.00e+00 a 0 HG3.2 HD2.2 199 1.606 3.199 1 T 2.951e+06 0.00e+00 a 0 HG2.2 HD3.2 199 1.606 3.199 1 T 2.951e+06 0.00e+00 a 0 HG2.2 HD2.2 200 1.903 1.616 1 T 5.201e+06 0.00e+00 a 0 HB3.2 HG3.2 200 1.903 1.616 1 T 5.201e+06 0.00e+00 a 0 HB3.2 HG2.2 201 1.627 1.916 1 T 5.752e+06 0.00e+00 a 0 HG3.2 HB3.2 201 1.627 1.916 1 T 5.752e+06 0.00e+00 a 0 HG2.2 HB3.2 202 2.445 3.828 1 T 4.062e+05 0.00e+00 a 0 HB2.9 HD2.9 203 2.460 3.704 1 T 3.998e+05 0.00e+00 a 0 HB2.9 HD3.9 204 2.113 3.826 1 T 2.231e+06 0.00e+00 a 0 HG2.9 HD2.9 205 1.847 3.828 1 T 2.507e+05 0.00e+00 a 0 HB3.9 HD2.9 206 1.850 3.704 1 T 4.345e+05 0.00e+00 a 0 HB3.9 HD3.9 208 2.106 3.701 1 T 1.353e+06 0.00e+00 a 0 HG2.9 HD3.9 208 2.106 3.701 1 T 1.353e+06 0.00e+00 a 0 HG3.9 HD3.9 209 2.472 3.568 1 T 3.371e+05 0.00e+00 a 0 HB2.8 HD2.8 209 2.472 3.568 1 T 3.371e+05 0.00e+00 a 0 HB2.8 HD3.8 210 2.045 3.581 1 T 2.487e+05 0.00e+00 a 0 HB3.8 HD3.8 210 2.045 3.581 1 T 2.487e+05 0.00e+00 a 0 HB3.8 HD2.8 211 1.979 3.581 1 T 2.633e+06 0.00e+00 a 0 HG2.8 HD3.8 211 1.979 3.581 1 T 2.633e+06 0.00e+00 a 0 HG2.8 HD2.8 212 1.859 3.581 1 T 2.091e+06 0.00e+00 a 0 HG3.8 HD2.8 212 1.859 3.581 1 T 2.091e+06 0.00e+00 a 0 HG3.8 HD3.8 213 1.971 2.467 1 T 2.315e+06 0.00e+00 a 0 HG2.8 HB2.8 214 2.043 2.467 1 T 6.219e+06 0.00e+00 a 0 HB3.8 HB2.8 215 1.859 2.471 1 T 3.121e+06 0.00e+00 a 0 HG3.8 HB2.8 216 2.468 1.859 1 T 4.637e+06 0.00e+00 a 0 HB2.8 HG3.8 217 2.489 2.039 1 T 9.490e+06 0.00e+00 a 0 - - 218 2.424 2.123 1 T 1.046e+06 0.00e+00 a 0 - - 219 2.478 2.238 1 T 2.486e+05 0.00e+00 a 0 HB2.13 HG2.13 220 2.239 2.482 1 T 1.665e+06 0.00e+00 a 0 HG2.13 HB2.13 221 1.818 4.309 1 T 5.075e+05 0.00e+00 a 0 HB.7 HA.7 222 1.806 1.099 1 T 4.510e+05 0.00e+00 a 0 HB.7 HG12.7 223 1.855 0.869 1 T 7.219e+05 0.00e+00 a 0 - - 224 1.785 0.865 1 T 1.696e+05 0.00e+00 a 0 - - 225 1.483 1.098 1 T 3.734e+06 0.00e+00 a 0 HG13.7 HG12.7 226 1.497 0.871 1 T 3.981e+06 0.00e+00 a 0 HG13.7 - 227 1.084 0.870 1 T 1.204e+07 0.00e+00 a 0 HG12.7 - 228 1.088 1.482 1 T 3.826e+06 0.00e+00 a 0 HG12.7 HG13.7 229 1.134 1.827 1 T 2.697e+05 0.00e+00 a 0 - - 230 1.078 1.816 1 T 2.925e+05 0.00e+00 a 0 HG12.7 HB.7 231 1.095 4.318 1 T 3.990e+05 0.00e+00 a 0 HG12.7 HA.7 232 0.864 4.316 1 T 2.197e+06 0.00e+00 a 0 - HA.7 233 1.502 4.294 1 T 3.308e+05 0.00e+00 a 0 HG13.7 HA.7 234 0.863 5.114 1 T 1.291e+06 0.00e+00 a 0 - HA.8 235 1.507 4.611 1 T 2.625e+06 0.00e+00 a 0 QG2.4 HB.4 236 1.506 4.531 1 T 1.643e+06 0.00e+00 a 0 QG2.4 HA.4 237 0.868 3.835 1 T 6.514e+05 0.00e+00 a 0 - - 238 2.443 2.911 1 T 3.579e+05 0.00e+00 a 0 HB2.9 - 239 1.843 2.905 1 T 6.475e+05 0.00e+00 a 0 HB3.9 - 240 2.036 2.234 1 T 3.535e+06 0.00e+00 a 0 HB3.13 HG2.13 241 2.226 2.034 1 T 4.777e+06 0.00e+00 a 0 HG2.13 HB3.13 242 2.232 2.118 1 T 2.303e+07 0.00e+00 a 0 HG2.13 HG3.13 243 2.123 2.238 1 T 1.822e+07 0.00e+00 a 0 HG3.13 HG2.13 244 1.440 3.096 1 T 1.579e+06 0.00e+00 a 0 HG2.10 HD2.10 244 1.440 3.096 1 T 1.579e+06 0.00e+00 a 0 HG2.10 HD3.10 245 1.327 3.076 1 T 4.366e+05 0.00e+00 a 0 HG3.10 HD3.10 245 1.327 3.076 1 T 4.366e+05 0.00e+00 a 0 HG3.10 HD2.10 246 1.336 1.678 1 T 1.610e+06 0.00e+00 a 0 HG3.10 HB3.10 246 1.336 1.678 1 T 1.610e+06 0.00e+00 a 0 HG3.10 HB2.10 247 1.458 1.703 1 T 1.652e+07 0.00e+00 a 0 - - 248 1.548 1.719 1 T 1.817e+07 0.00e+00 a 0 - - 249 1.713 1.541 1 T 1.269e+07 0.00e+00 a 0 - - 250 1.679 1.445 1 T 1.512e+07 0.00e+00 a 0 - - 251 1.688 1.331 1 T 9.348e+05 0.00e+00 a 0 HB3.10 HG3.10 251 1.688 1.331 1 T 9.348e+05 0.00e+00 a 0 HB2.10 HG3.10 252 2.041 1.854 1 T 1.036e+06 0.00e+00 a 0 - - 253 2.093 1.841 1 T 1.011e+06 0.00e+00 a 0 - - 254 2.050 1.712 1 T 2.230e+06 0.00e+00 a 0 - - 255 2.088 1.540 1 T 1.434e+06 0.00e+00 a 0 - - 256 2.082 1.401 1 T 1.409e+05 0.00e+00 a 0 - - 257 0.875 1.095 1 T 1.952e+07 0.00e+00 a 0 - - 258 0.862 1.483 1 T 7.692e+06 0.00e+00 a 0 - - 259 1.455 2.125 1 T 3.071e+05 0.00e+00 a 0 - - 260 1.518 2.066 1 T 2.404e+06 0.00e+00 a 0 - - 261 1.403 2.071 1 T 2.395e+05 0.00e+00 a 0 - - 262 1.434 2.052 1 T 6.047e+05 0.00e+00 a 0 - - 263 1.444 2.032 1 T 6.409e+05 0.00e+00 a 0 - - 264 1.729 2.065 1 T 3.134e+06 0.00e+00 a 0 - - 265 1.691 4.505 1 T 1.391e+06 0.00e+00 a 0 HB3.10 HA.10 265 1.691 4.505 1 T 1.391e+06 0.00e+00 a 0 HB2.10 HA.10 266 9.191 4.213 1 T 1.285e+05 0.00e+00 a 0 - - 267 8.816 4.083 1 T 1.162e+05 0.00e+00 a 0 - - 268 7.914 2.485 1 T 1.383e+05 0.00e+00 a 0 - - 269 7.915 2.243 1 T 1.064e+05 0.00e+00 a 0 - - 270 8.249 5.110 1 T 1.081e+05 0.00e+00 a 0 H.7 HA.8 271 7.737 5.825 1 T 1.035e+05 0.00e+00 a 0 H.10 HA.3 272 8.280 6.249 1 T 1.057e+05 0.00e+00 a 0 - - 273 9.196 7.340 1 T 8.447e+04 0.00e+00 a 0 - - 274 9.197 7.308 1 T 8.162e+04 0.00e+00 a 0 - - 275 9.193 8.572 1 T 1.173e+05 0.00e+00 a 0 H.4 H.5 276 7.536 4.774 1 T 1.881e+05 0.00e+00 a 0 - - 277 5.118 0.864 1 T 1.628e+05 0.00e+00 a 0 - - 278 4.314 1.096 1 T 1.816e+05 0.00e+00 a 0 - - 279 3.828 0.867 1 T 2.008e+05 0.00e+00 a 0 - - 280 3.706 0.865 1 T 1.269e+05 0.00e+00 a 0 - - 281 3.573 0.862 1 T 2.033e+05 0.00e+00 a 0 - - 282 4.445 2.496 1 T 2.908e+05 0.00e+00 a 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 . . 12 ppm . . . 4.76 . . 30666 1 2 . . H 1 H . . 12 ppm . . . 4.76 . . 30666 1 stop_ save_