data_30667 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 30667 _Entry.Title ; NMR solution structure of SFTI1 based KLK7 protease inhibitor ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2019-09-03 _Entry.Accession_date 2019-09-03 _Entry.Last_release_date 2019-09-27 _Entry.Original_release_date 2019-09-27 _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' 30667 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. . . 30667 2 P. Harvey P. J. . . 30667 3 T. Durek T. . . . 30667 4 D. Craik D. J. . . 30667 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'BIOSYNTHETIC PROTEIN' . 30667 'KLK7 inhibitor' . 30667 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 30667 spectral_peak_list 1 30667 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 42 30667 '15N chemical shifts' 14 30667 '1H chemical shifts' 93 30667 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' 30667 1 . . 2020-04-16 2019-09-03 original author 'original release' 30667 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 6U7R . 30667 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 30667 _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. . . . 30667 1 2 Simon 'de Veer' S. . . . 30667 1 3 Guojie Wu G. . . . 30667 1 4 Peta Harvey P. . . . 30667 1 5 Kuok Yap K. . . . 30667 1 6 Gordon King G. J. . . 30667 1 7 Joakim Swedberg J. E. . . 30667 1 8 Conan Wang C. K. . . 30667 1 9 Ruby Law . . . . 30667 1 10 Thomas Durek T. . . . 30667 1 11 David Craik D. . . . 30667 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 30667 _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 . . . . . . 30667 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 . . . . . . . . . . . . 30667 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 30667 _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 ; GKCLFSNPPICFPN ; _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 'R2K, T4L, K5N, I7N, D14N' _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 1537.823 _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 . 30667 1 2 . LYS . 30667 1 3 . CYS . 30667 1 4 . LEU . 30667 1 5 . PHE . 30667 1 6 . SER . 30667 1 7 . ASN . 30667 1 8 . PRO . 30667 1 9 . PRO . 30667 1 10 . ILE . 30667 1 11 . CYS . 30667 1 12 . PHE . 30667 1 13 . PRO . 30667 1 14 . ASN . 30667 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 30667 1 . LYS 2 2 30667 1 . CYS 3 3 30667 1 . LEU 4 4 30667 1 . PHE 5 5 30667 1 . SER 6 6 30667 1 . ASN 7 7 30667 1 . PRO 8 8 30667 1 . PRO 9 9 30667 1 . ILE 10 10 30667 1 . CYS 11 11 30667 1 . PHE 12 12 30667 1 . PRO 13 13 30667 1 . ASN 14 14 30667 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 30667 _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 . . . . . . . . . . . . . 30667 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 30667 _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' . . . . . . . . . . . . . . . . 30667 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 30667 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '1.5 mM SFTI-KLK7, 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-KLK7 'natural abundance' . . 1 $entity_1 . . 1.5 . . mM 0.2 . . . 30667 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 30667 _Sample_condition_list.ID 1 _Sample_condition_list.Name . _Sample_condition_list.Details TFA 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 30667 1 pressure 1 . atm 30667 1 temperature 298 . K 30667 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 30667 _Sample_condition_list.ID 2 _Sample_condition_list.Name . _Sample_condition_list.Details TFA 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 30667 2 pressure 1 . atm 30667 2 temperature 298 . K 30667 2 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 30667 _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' . . 30667 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID refinement . 30667 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 30667 _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' . . 30667 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'structure calculation' . 30667 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 30667 _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 . . 30667 3 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 30667 3 'peak picking' . 30667 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 30667 _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 30667 _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 . . . 30667 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 30667 _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 . . . . . . . . . . . . . . . . . 30667 1 2 '2D 1H-1H NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30667 1 3 '2D 1H-15N HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30667 1 4 '2D 1H-13C HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30667 1 5 '2D 1H-1H E.COSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30667 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 30667 _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 . . . . . 30667 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 30667 _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' . . . 30667 1 2 '2D 1H-1H NOESY' . . . 30667 1 3 '2D 1H-15N HSQC' . . . 30667 1 4 '2D 1H-13C HSQC' . . . 30667 1 5 '2D 1H-1H E.COSY' . . . 30667 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 8.423 0.003 . . . . . . A 1 GLY H1 . 30667 1 2 . 1 . 1 1 1 GLY HA2 H 1 3.824 0.013 . . . . . . A 1 GLY HA2 . 30667 1 3 . 1 . 1 1 1 GLY HA3 H 1 4.287 0.012 . . . . . . A 1 GLY HA3 . 30667 1 4 . 1 . 1 1 1 GLY CA C 13 42.471 0.003 . . . . . . A 1 GLY CA . 30667 1 5 . 1 . 1 1 1 GLY N N 15 108.204 0.000 . . . . . . A 1 GLY N . 30667 1 6 . 1 . 1 2 2 LYS H H 1 7.833 0.010 . . . . . . A 2 LYS H . 30667 1 7 . 1 . 1 2 2 LYS HA H 1 4.475 0.008 . . . . . . A 2 LYS HA . 30667 1 8 . 1 . 1 2 2 LYS HB2 H 1 1.934 0.007 . . . . . . A 2 LYS HB2 . 30667 1 9 . 1 . 1 2 2 LYS HB3 H 1 1.935 0.007 . . . . . . A 2 LYS HB3 . 30667 1 10 . 1 . 1 2 2 LYS HG2 H 1 1.410 0.010 . . . . . . A 2 LYS HG2 . 30667 1 11 . 1 . 1 2 2 LYS HG3 H 1 1.353 0.008 . . . . . . A 2 LYS HG3 . 30667 1 12 . 1 . 1 2 2 LYS HD2 H 1 1.674 0.009 . . . . . . A 2 LYS HD2 . 30667 1 13 . 1 . 1 2 2 LYS HD3 H 1 1.681 0.009 . . . . . . A 2 LYS HD3 . 30667 1 14 . 1 . 1 2 2 LYS HE2 H 1 2.959 0.007 . . . . . . A 2 LYS HE2 . 30667 1 15 . 1 . 1 2 2 LYS HE3 H 1 2.959 0.007 . . . . . . A 2 LYS HE3 . 30667 1 16 . 1 . 1 2 2 LYS HZ1 H 1 7.533 0.003 . . . . . . A 2 LYS HZ1 . 30667 1 17 . 1 . 1 2 2 LYS HZ2 H 1 7.533 0.003 . . . . . . A 2 LYS HZ2 . 30667 1 18 . 1 . 1 2 2 LYS HZ3 H 1 7.533 0.003 . . . . . . A 2 LYS HZ3 . 30667 1 19 . 1 . 1 2 2 LYS CA C 13 53.091 0.000 . . . . . . A 2 LYS CA . 30667 1 20 . 1 . 1 2 2 LYS CB C 13 30.345 0.000 . . . . . . A 2 LYS CB . 30667 1 21 . 1 . 1 2 2 LYS CG C 13 22.416 0.001 . . . . . . A 2 LYS CG . 30667 1 22 . 1 . 1 2 2 LYS CD C 13 26.057 0.000 . . . . . . A 2 LYS CD . 30667 1 23 . 1 . 1 2 2 LYS CE C 13 39.345 0.000 . . . . . . A 2 LYS CE . 30667 1 24 . 1 . 1 2 2 LYS N N 15 121.155 0.000 . . . . . . A 2 LYS N . 30667 1 25 . 1 . 1 2 2 LYS NZ N 15 112.657 0.000 . . . . . . A 2 LYS NZ . 30667 1 26 . 1 . 1 3 3 CYS H H 1 8.451 0.002 . . . . . . A 3 CYS H . 30667 1 27 . 1 . 1 3 3 CYS HA H 1 5.507 0.012 . . . . . . A 3 CYS HA . 30667 1 28 . 1 . 1 3 3 CYS HB2 H 1 2.912 0.016 . . . . . . A 3 CYS HB2 . 30667 1 29 . 1 . 1 3 3 CYS HB3 H 1 2.599 0.005 . . . . . . A 3 CYS HB3 . 30667 1 30 . 1 . 1 3 3 CYS CA C 13 53.252 0.000 . . . . . . A 3 CYS CA . 30667 1 31 . 1 . 1 3 3 CYS CB C 13 45.846 0.011 . . . . . . A 3 CYS CB . 30667 1 32 . 1 . 1 3 3 CYS N N 15 119.064 0.000 . . . . . . A 3 CYS N . 30667 1 33 . 1 . 1 4 4 LEU H H 1 9.103 0.003 . . . . . . A 4 LEU H . 30667 1 34 . 1 . 1 4 4 LEU HA H 1 4.464 0.003 . . . . . . A 4 LEU HA . 30667 1 35 . 1 . 1 4 4 LEU HB2 H 1 1.705 0.015 . . . . . . A 4 LEU HB2 . 30667 1 36 . 1 . 1 4 4 LEU HB3 H 1 1.508 0.005 . . . . . . A 4 LEU HB3 . 30667 1 37 . 1 . 1 4 4 LEU HG H 1 1.688 0.008 . . . . . . A 4 LEU HG . 30667 1 38 . 1 . 1 4 4 LEU HD11 H 1 0.994 0.009 . . . . . . A 4 LEU HD11 . 30667 1 39 . 1 . 1 4 4 LEU HD12 H 1 0.994 0.009 . . . . . . A 4 LEU HD12 . 30667 1 40 . 1 . 1 4 4 LEU HD13 H 1 0.994 0.009 . . . . . . A 4 LEU HD13 . 30667 1 41 . 1 . 1 4 4 LEU HD21 H 1 0.951 0.007 . . . . . . A 4 LEU HD21 . 30667 1 42 . 1 . 1 4 4 LEU HD22 H 1 0.951 0.007 . . . . . . A 4 LEU HD22 . 30667 1 43 . 1 . 1 4 4 LEU HD23 H 1 0.951 0.007 . . . . . . A 4 LEU HD23 . 30667 1 44 . 1 . 1 4 4 LEU CA C 13 51.128 0.000 . . . . . . A 4 LEU CA . 30667 1 45 . 1 . 1 4 4 LEU CB C 13 40.791 0.007 . . . . . . A 4 LEU CB . 30667 1 46 . 1 . 1 4 4 LEU CG C 13 24.412 0.000 . . . . . . A 4 LEU CG . 30667 1 47 . 1 . 1 4 4 LEU CD1 C 13 22.358 0.000 . . . . . . A 4 LEU CD1 . 30667 1 48 . 1 . 1 4 4 LEU CD2 C 13 20.370 0.000 . . . . . . A 4 LEU CD2 . 30667 1 49 . 1 . 1 4 4 LEU N N 15 123.075 0.000 . . . . . . A 4 LEU N . 30667 1 50 . 1 . 1 5 5 PHE H H 1 8.613 0.001 . . . . . . A 5 PHE H . 30667 1 51 . 1 . 1 5 5 PHE HA H 1 4.650 0.015 . . . . . . A 5 PHE HA . 30667 1 52 . 1 . 1 5 5 PHE HB2 H 1 3.327 0.009 . . . . . . A 5 PHE HB2 . 30667 1 53 . 1 . 1 5 5 PHE HB3 H 1 3.063 0.005 . . . . . . A 5 PHE HB3 . 30667 1 54 . 1 . 1 5 5 PHE CA C 13 55.343 0.000 . . . . . . A 5 PHE CA . 30667 1 55 . 1 . 1 5 5 PHE CB C 13 34.573 0.000 . . . . . . A 5 PHE CB . 30667 1 56 . 1 . 1 5 5 PHE N N 15 121.978 0.000 . . . . . . A 5 PHE N . 30667 1 57 . 1 . 1 6 6 SER H H 1 7.464 0.002 . . . . . . A 6 SER H . 30667 1 58 . 1 . 1 6 6 SER HA H 1 4.359 0.006 . . . . . . A 6 SER HA . 30667 1 59 . 1 . 1 6 6 SER HB2 H 1 3.937 0.016 . . . . . . A 6 SER HB2 . 30667 1 60 . 1 . 1 6 6 SER HB3 H 1 3.735 0.004 . . . . . . A 6 SER HB3 . 30667 1 61 . 1 . 1 6 6 SER CA C 13 54.714 0.000 . . . . . . A 6 SER CA . 30667 1 62 . 1 . 1 6 6 SER CB C 13 61.869 0.001 . . . . . . A 6 SER CB . 30667 1 63 . 1 . 1 6 6 SER N N 15 114.975 0.000 . . . . . . A 6 SER N . 30667 1 64 . 1 . 1 7 7 ASN H H 1 8.342 0.002 . . . . . . A 7 ASN H . 30667 1 65 . 1 . 1 7 7 ASN HA H 1 5.031 0.006 . . . . . . A 7 ASN HA . 30667 1 66 . 1 . 1 7 7 ASN HB2 H 1 2.877 0.007 . . . . . . A 7 ASN HB2 . 30667 1 67 . 1 . 1 7 7 ASN HB3 H 1 2.632 0.007 . . . . . . A 7 ASN HB3 . 30667 1 68 . 1 . 1 7 7 ASN HD21 H 1 6.877 0.001 . . . . . . A 7 ASN HD21 . 30667 1 69 . 1 . 1 7 7 ASN HD22 H 1 7.582 0.001 . . . . . . A 7 ASN HD22 . 30667 1 70 . 1 . 1 7 7 ASN CA C 13 47.515 0.000 . . . . . . A 7 ASN CA . 30667 1 71 . 1 . 1 7 7 ASN CB C 13 37.243 0.011 . . . . . . A 7 ASN CB . 30667 1 72 . 1 . 1 7 7 ASN N N 15 117.304 0.000 . . . . . . A 7 ASN N . 30667 1 73 . 1 . 1 7 7 ASN ND2 N 15 112.209 0.006 . . . . . . A 7 ASN ND2 . 30667 1 74 . 1 . 1 8 8 PRO HA H 1 5.102 0.006 . . . . . . A 8 PRO HA . 30667 1 75 . 1 . 1 8 8 PRO HB2 H 1 2.413 0.007 . . . . . . A 8 PRO HB2 . 30667 1 76 . 1 . 1 8 8 PRO HB3 H 1 2.109 0.007 . . . . . . A 8 PRO HB3 . 30667 1 77 . 1 . 1 8 8 PRO HG2 H 1 1.961 0.007 . . . . . . A 8 PRO HG2 . 30667 1 78 . 1 . 1 8 8 PRO HG3 H 1 1.837 0.010 . . . . . . A 8 PRO HG3 . 30667 1 79 . 1 . 1 8 8 PRO HD2 H 1 3.600 0.005 . . . . . . A 8 PRO HD2 . 30667 1 80 . 1 . 1 8 8 PRO HD3 H 1 3.505 0.009 . . . . . . A 8 PRO HD3 . 30667 1 81 . 1 . 1 8 8 PRO CA C 13 59.797 0.000 . . . . . . A 8 PRO CA . 30667 1 82 . 1 . 1 8 8 PRO CB C 13 30.301 0.011 . . . . . . A 8 PRO CB . 30667 1 83 . 1 . 1 8 8 PRO CG C 13 21.862 0.004 . . . . . . A 8 PRO CG . 30667 1 84 . 1 . 1 8 8 PRO CD C 13 47.613 0.001 . . . . . . A 8 PRO CD . 30667 1 85 . 1 . 1 9 9 PRO HA H 1 4.430 0.015 . . . . . . A 9 PRO HA . 30667 1 86 . 1 . 1 9 9 PRO HB2 H 1 2.264 0.009 . . . . . . A 9 PRO HB2 . 30667 1 87 . 1 . 1 9 9 PRO HB3 H 1 1.856 0.005 . . . . . . A 9 PRO HB3 . 30667 1 88 . 1 . 1 9 9 PRO HG2 H 1 2.128 0.000 . . . . . . A 9 PRO HG2 . 30667 1 89 . 1 . 1 9 9 PRO HG3 H 1 2.111 0.007 . . . . . . A 9 PRO HG3 . 30667 1 90 . 1 . 1 9 9 PRO HD2 H 1 3.874 0.005 . . . . . . A 9 PRO HD2 . 30667 1 91 . 1 . 1 9 9 PRO HD3 H 1 3.658 0.004 . . . . . . A 9 PRO HD3 . 30667 1 92 . 1 . 1 9 9 PRO CA C 13 60.833 0.000 . . . . . . A 9 PRO CA . 30667 1 93 . 1 . 1 9 9 PRO CB C 13 29.650 0.007 . . . . . . A 9 PRO CB . 30667 1 94 . 1 . 1 9 9 PRO CG C 13 24.974 0.000 . . . . . . A 9 PRO CG . 30667 1 95 . 1 . 1 9 9 PRO CD C 13 47.906 0.002 . . . . . . A 9 PRO CD . 30667 1 96 . 1 . 1 10 10 ILE H H 1 7.719 0.005 . . . . . . A 10 ILE H . 30667 1 97 . 1 . 1 10 10 ILE HA H 1 4.206 0.004 . . . . . . A 10 ILE HA . 30667 1 98 . 1 . 1 10 10 ILE HB H 1 1.670 0.010 . . . . . . A 10 ILE HB . 30667 1 99 . 1 . 1 10 10 ILE HG12 H 1 1.468 0.007 . . . . . . A 10 ILE HG12 . 30667 1 100 . 1 . 1 10 10 ILE HG13 H 1 0.997 0.007 . . . . . . A 10 ILE HG13 . 30667 1 101 . 1 . 1 10 10 ILE HG21 H 1 0.640 0.009 . . . . . . A 10 ILE HG21 . 30667 1 102 . 1 . 1 10 10 ILE HG22 H 1 0.640 0.009 . . . . . . A 10 ILE HG22 . 30667 1 103 . 1 . 1 10 10 ILE HG23 H 1 0.640 0.009 . . . . . . A 10 ILE HG23 . 30667 1 104 . 1 . 1 10 10 ILE HD11 H 1 0.827 0.005 . . . . . . A 10 ILE HD11 . 30667 1 105 . 1 . 1 10 10 ILE HD12 H 1 0.827 0.005 . . . . . . A 10 ILE HD12 . 30667 1 106 . 1 . 1 10 10 ILE HD13 H 1 0.827 0.005 . . . . . . A 10 ILE HD13 . 30667 1 107 . 1 . 1 10 10 ILE CA C 13 57.451 0.000 . . . . . . A 10 ILE CA . 30667 1 108 . 1 . 1 10 10 ILE CB C 13 37.482 0.000 . . . . . . A 10 ILE CB . 30667 1 109 . 1 . 1 10 10 ILE CG1 C 13 24.350 0.012 . . . . . . A 10 ILE CG1 . 30667 1 110 . 1 . 1 10 10 ILE CG2 C 13 14.362 0.000 . . . . . . A 10 ILE CG2 . 30667 1 111 . 1 . 1 10 10 ILE CD1 C 13 10.198 0.000 . . . . . . A 10 ILE CD1 . 30667 1 112 . 1 . 1 10 10 ILE N N 15 122.897 0.000 . . . . . . A 10 ILE N . 30667 1 113 . 1 . 1 11 11 CYS H H 1 8.447 0.003 . . . . . . A 11 CYS H . 30667 1 114 . 1 . 1 11 11 CYS HA H 1 5.249 0.010 . . . . . . A 11 CYS HA . 30667 1 115 . 1 . 1 11 11 CYS HB2 H 1 2.886 0.013 . . . . . . A 11 CYS HB2 . 30667 1 116 . 1 . 1 11 11 CYS HB3 H 1 2.598 0.002 . . . . . . A 11 CYS HB3 . 30667 1 117 . 1 . 1 11 11 CYS CA C 13 52.633 0.000 . . . . . . A 11 CYS CA . 30667 1 118 . 1 . 1 11 11 CYS CB C 13 44.572 0.000 . . . . . . A 11 CYS CB . 30667 1 119 . 1 . 1 11 11 CYS N N 15 123.363 0.000 . . . . . . A 11 CYS N . 30667 1 120 . 1 . 1 12 12 PHE H H 1 8.764 0.004 . . . . . . A 12 PHE H . 30667 1 121 . 1 . 1 12 12 PHE HA H 1 4.929 0.006 . . . . . . A 12 PHE HA . 30667 1 122 . 1 . 1 12 12 PHE HB2 H 1 3.379 0.010 . . . . . . A 12 PHE HB2 . 30667 1 123 . 1 . 1 12 12 PHE HB3 H 1 3.112 0.010 . . . . . . A 12 PHE HB3 . 30667 1 124 . 1 . 1 12 12 PHE HD1 H 1 7.315 0.003 . . . . . . A 12 PHE HD1 . 30667 1 125 . 1 . 1 12 12 PHE HD2 H 1 7.315 0.003 . . . . . . A 12 PHE HD2 . 30667 1 126 . 1 . 1 12 12 PHE CA C 13 53.829 0.000 . . . . . . A 12 PHE CA . 30667 1 127 . 1 . 1 12 12 PHE CB C 13 36.336 0.003 . . . . . . A 12 PHE CB . 30667 1 128 . 1 . 1 12 12 PHE N N 15 122.068 0.000 . . . . . . A 12 PHE N . 30667 1 129 . 1 . 1 13 13 PRO HA H 1 4.438 0.008 . . . . . . A 13 PRO HA . 30667 1 130 . 1 . 1 13 13 PRO HB2 H 1 2.468 0.012 . . . . . . A 13 PRO HB2 . 30667 1 131 . 1 . 1 13 13 PRO HB3 H 1 2.018 0.008 . . . . . . A 13 PRO HB3 . 30667 1 132 . 1 . 1 13 13 PRO HG2 H 1 2.209 0.006 . . . . . . A 13 PRO HG2 . 30667 1 133 . 1 . 1 13 13 PRO HG3 H 1 2.112 0.004 . . . . . . A 13 PRO HG3 . 30667 1 134 . 1 . 1 13 13 PRO HD2 H 1 4.075 0.007 . . . . . . A 13 PRO HD2 . 30667 1 135 . 1 . 1 13 13 PRO HD3 H 1 4.036 0.004 . . . . . . A 13 PRO HD3 . 30667 1 136 . 1 . 1 13 13 PRO CA C 13 62.419 0.000 . . . . . . A 13 PRO CA . 30667 1 137 . 1 . 1 13 13 PRO CB C 13 29.054 0.003 . . . . . . A 13 PRO CB . 30667 1 138 . 1 . 1 13 13 PRO CG C 13 25.065 0.026 . . . . . . A 13 PRO CG . 30667 1 139 . 1 . 1 13 13 PRO CD C 13 48.522 0.003 . . . . . . A 13 PRO CD . 30667 1 140 . 1 . 1 14 14 ASN H H 1 7.799 0.001 . . . . . . A 14 ASN H . 30667 1 141 . 1 . 1 14 14 ASN HA H 1 4.586 0.006 . . . . . . A 14 ASN HA . 30667 1 142 . 1 . 1 14 14 ASN HB2 H 1 3.228 0.014 . . . . . . A 14 ASN HB2 . 30667 1 143 . 1 . 1 14 14 ASN HB3 H 1 2.903 0.014 . . . . . . A 14 ASN HB3 . 30667 1 144 . 1 . 1 14 14 ASN HD21 H 1 7.425 0.001 . . . . . . A 14 ASN HD21 . 30667 1 145 . 1 . 1 14 14 ASN HD22 H 1 6.614 0.001 . . . . . . A 14 ASN HD22 . 30667 1 146 . 1 . 1 14 14 ASN CA C 13 50.270 0.000 . . . . . . A 14 ASN CA . 30667 1 147 . 1 . 1 14 14 ASN CB C 13 34.366 0.007 . . . . . . A 14 ASN CB . 30667 1 148 . 1 . 1 14 14 ASN N N 15 113.611 0.000 . . . . . . A 14 ASN N . 30667 1 149 . 1 . 1 14 14 ASN ND2 N 15 108.777 0.000 . . . . . . A 14 ASN ND2 . 30667 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 30667 _Spectral_peak_list.ID 1 _Spectral_peak_list.Name . _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Chem_shift_reference_ID . _Spectral_peak_list.Chem_shift_reference_label . _Spectral_peak_list.Experiment_ID 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 8.420 4.287 1 T 6.449e+05 0.00e+00 a 0 H.1 HA2.1 2 8.426 3.827 1 T 1.511e+06 0.00e+00 a 0 H.1 HA3.1 3 7.837 4.284 1 T 3.027e+05 0.00e+00 a 0 H.2 HA2.1 4 7.837 4.478 1 T 4.999e+05 0.00e+00 a 0 H.2 HA.2 5 7.798 2.014 1 T 2.741e+05 0.00e+00 a 0 H.14 HB3.13 6 7.838 1.942 1 T 1.055e+06 0.00e+00 a 0 H.2 HB3.2 7 8.614 4.468 1 T 2.513e+06 0.00e+00 a 0 H.5 HA.4 8 8.612 4.662 1 T 7.123e+05 0.00e+00 a 0 H.5 HA.5 9 8.614 3.329 1 T 4.121e+05 0.00e+00 a 0 H.5 HB2.5 10 8.614 3.059 1 T 8.329e+05 0.00e+00 a 0 H.5 HB3.5 11 8.448 5.509 1 T 7.638e+05 0.00e+00 a 0 H.3 HA.3 12 8.449 2.893 1 T 1.655e+06 0.00e+00 a 0 H.3 HB2.3 12 8.449 2.893 1 T 1.655e+06 0.00e+00 a 0 H.3 HB2.11 12 8.449 2.893 1 T 1.655e+06 0.00e+00 a 0 H.11 HB2.3 12 8.449 2.893 1 T 1.655e+06 0.00e+00 a 0 H.11 HB2.11 13 8.453 4.477 1 T 2.903e+06 0.00e+00 a 0 H.3 HA.2 14 9.102 5.509 1 T 2.733e+06 0.00e+00 a 0 H.4 HA.3 15 9.110 4.469 1 T 4.720e+05 0.00e+00 a 0 H.4 HA.4 16 9.102 1.690 1 T 1.103e+06 0.00e+00 a 0 H.4 HG.4 16 9.102 1.690 1 T 1.103e+06 0.00e+00 a 0 H.4 HB2.4 17 7.465 4.656 1 T 8.459e+05 0.00e+00 a 0 H.6 HA.5 18 7.468 4.357 1 T 6.551e+05 0.00e+00 a 0 H.6 HA.6 19 8.336 5.026 1 T 4.617e+05 0.00e+00 a 0 H.7 HA.7 20 8.344 4.357 1 T 1.169e+06 0.00e+00 a 0 H.7 HA.6 21 8.344 3.934 1 T 1.044e+06 0.00e+00 a 0 H.7 HB2.6 22 8.343 2.878 1 T 5.784e+05 0.00e+00 a 0 H.7 HB2.7 23 8.345 2.629 1 T 3.083e+05 0.00e+00 a 0 H.7 HB3.7 24 3.596 1.961 1 T 1.172e+06 0.00e+00 a 0 HD2.8 HG2.8 25 3.603 1.849 1 T 5.839e+05 0.00e+00 a 0 HD2.8 HG3.8 26 3.512 1.969 1 T 1.043e+06 0.00e+00 a 0 HD3.8 HG2.8 27 3.503 1.832 1 T 7.632e+05 0.00e+00 a 0 HD3.8 HG3.8 28 2.415 5.097 1 T 6.504e+05 0.00e+00 a 0 HB2.8 HA.8 29 2.111 5.100 1 T 8.203e+05 0.00e+00 a 0 HB3.8 HA.8 30 1.963 3.506 1 T 9.864e+05 0.00e+00 a 0 HG2.8 HD3.8 31 1.821 3.502 1 T 6.054e+05 0.00e+00 a 0 HG3.8 HD3.8 32 1.951 3.597 1 T 8.255e+05 0.00e+00 a 0 HG2.8 HD2.8 33 1.838 3.600 1 T 7.733e+05 0.00e+00 a 0 HG3.8 HD2.8 34 2.107 3.597 1 T 3.700e+05 0.00e+00 a 0 HB3.8 HD2.8 35 2.875 5.027 1 T 7.410e+05 0.00e+00 a 0 HB2.7 HA.7 36 2.629 5.031 1 T 5.264e+05 0.00e+00 a 0 HB3.7 HA.7 37 3.872 5.099 1 T 1.922e+06 0.00e+00 a 0 HD2.9 HA.8 38 3.660 5.099 1 T 1.037e+06 0.00e+00 a 0 HD3.9 HA.8 39 3.866 3.657 1 T 8.771e+06 0.00e+00 a 0 - - 40 3.663 3.874 1 T 8.457e+06 0.00e+00 a 0 - - 41 3.872 2.101 1 T 1.927e+06 0.00e+00 a 0 HD2.9 HG3.9 42 3.657 2.098 1 T 1.693e+06 0.00e+00 a 0 HD3.9 HG3.9 43 2.118 4.430 1 T 5.476e+05 0.00e+00 a 0 HG3.13 HA.9 43 2.118 4.430 1 T 5.476e+05 0.00e+00 a 0 HG3.13 HA.13 43 2.118 4.430 1 T 5.476e+05 0.00e+00 a 0 HG3.9 HA.9 43 2.118 4.430 1 T 5.476e+05 0.00e+00 a 0 HG3.9 HA.13 44 1.851 4.429 1 T 9.368e+05 0.00e+00 a 0 HB3.9 HA.9 45 2.105 3.874 1 T 1.714e+06 0.00e+00 a 0 HG3.9 HD2.9 46 2.110 3.660 1 T 1.380e+06 0.00e+00 a 0 HG3.9 HD3.9 47 1.855 3.654 1 T 3.858e+05 0.00e+00 a 0 HB3.9 HD3.9 48 1.856 3.654 1 T 3.858e+05 0.00e+00 a 0 HB3.9 HD3.9 49 7.718 4.430 1 T 2.049e+06 0.00e+00 a 0 H.10 HA.9 50 7.736 4.209 1 T 3.601e+05 0.00e+00 a 0 H.10 HA.10 51 7.720 1.670 1 T 6.421e+05 0.00e+00 a 0 H.10 HB.10 52 8.447 4.206 1 T 3.139e+06 0.00e+00 a 0 H.11 HA.10 53 8.448 5.247 1 T 6.732e+05 0.00e+00 a 0 H.11 HA.11 54 8.767 5.246 1 T 3.205e+06 0.00e+00 a 0 H.12 HA.11 55 8.759 4.924 1 T 3.728e+05 0.00e+00 a 0 H.12 HA.12 56 8.766 3.107 1 T 1.410e+06 0.00e+00 a 0 H.12 HB3.12 57 8.767 5.510 1 T 3.596e+05 0.00e+00 a 0 H.12 HA.3 58 9.103 5.247 1 T 2.816e+05 0.00e+00 a 0 H.4 HA.11 59 4.074 4.924 1 T 1.751e+06 0.00e+00 a 0 HD2.13 HA.12 60 4.035 4.926 1 T 1.108e+06 0.00e+00 a 0 - - 61 4.072 2.467 1 T 1.037e+05 0.00e+00 a 0 HD2.13 HB2.13 62 2.471 4.444 1 T 8.744e+05 0.00e+00 a 0 HB2.13 HA.13 63 2.226 4.429 1 T 3.178e+05 0.00e+00 a 0 - - 64 2.469 4.075 1 T 1.354e+05 0.00e+00 a 0 HB2.13 HD2.13 65 2.469 4.032 1 T 1.374e+05 0.00e+00 a 0 HB2.13 HD3.13 66 2.203 4.036 1 T 8.538e+05 0.00e+00 a 0 HG2.13 HD3.13 67 2.203 4.074 1 T 7.543e+05 0.00e+00 a 0 HG2.13 HD2.13 68 2.113 4.034 1 T 5.256e+05 0.00e+00 a 0 HG3.13 HD3.13 69 2.112 4.068 1 T 5.875e+05 0.00e+00 a 0 HG3.13 HD2.13 70 2.018 4.036 1 T 4.067e+05 0.00e+00 a 0 HB3.13 HD3.13 71 2.018 4.074 1 T 3.567e+05 0.00e+00 a 0 HB3.13 HD2.13 72 2.112 4.432 1 T 5.476e+05 0.00e+00 a 0 HG3.13 HA.9 72 2.112 4.432 1 T 5.476e+05 0.00e+00 a 0 HG3.13 HA.13 72 2.112 4.432 1 T 5.476e+05 0.00e+00 a 0 HG3.9 HA.9 72 2.112 4.432 1 T 5.476e+05 0.00e+00 a 0 HG3.9 HA.13 73 7.800 4.442 1 T 3.799e+05 0.00e+00 a 0 H.14 HA.13 74 7.799 4.589 1 T 7.776e+05 0.00e+00 a 0 H.14 HA.14 75 7.799 2.900 1 T 8.163e+05 0.00e+00 a 0 H.14 HB3.14 76 4.032 3.380 1 T 9.379e+05 0.00e+00 a 0 HD3.13 HB2.12 77 4.069 3.376 1 T 7.024e+05 0.00e+00 a 0 - - 78 7.426 6.615 1 T 3.208e+07 0.00e+00 a 0 HD21.14 HD22.14 79 7.583 6.878 1 T 2.824e+07 0.00e+00 a 0 HD22.7 HD21.7 80 9.102 2.597 1 T 5.944e+05 0.00e+00 a 0 H.4 HB3.11 81 9.102 7.719 1 T 3.514e+05 0.00e+00 a 0 H.4 H.10 82 8.422 7.823 1 T 1.089e+06 0.00e+00 a 0 H.1 H.2 83 8.767 2.887 1 T 8.787e+05 0.00e+00 a 0 H.12 HB2.11 84 8.452 1.928 1 T 4.798e+05 0.00e+00 a 0 H.3 HB3.2 85 8.614 1.503 1 T 3.738e+05 0.00e+00 a 0 H.5 HB3.4 86 8.449 0.636 1 T 2.988e+05 0.00e+00 a 0 H.11 QG2.10 87 8.426 4.591 1 T 2.658e+05 0.00e+00 a 0 H.1 HA.14 88 8.766 3.377 1 T 2.497e+05 0.00e+00 a 0 H.12 HB2.12 89 9.099 2.901 1 T 2.721e+05 0.00e+00 a 0 H.4 HB2.3 90 7.839 3.828 1 T 2.856e+05 0.00e+00 a 0 H.2 HA3.1 91 7.800 4.038 1 T 2.265e+05 0.00e+00 a 0 H.14 HD3.13 92 7.799 3.381 1 T 4.980e+05 0.00e+00 a 0 H.14 HB2.12 93 7.837 3.108 1 T 2.564e+05 0.00e+00 a 0 H.2 HB3.12 94 7.798 3.105 1 T 3.763e+05 0.00e+00 a 0 H.14 HB3.12 95 8.454 2.601 1 T 2.320e+05 0.00e+00 a 0 H.3 HB3.11 95 8.454 2.601 1 T 2.320e+05 0.00e+00 a 0 H.3 HB3.3 95 8.454 2.601 1 T 2.320e+05 0.00e+00 a 0 H.11 HB3.11 95 8.454 2.601 1 T 2.320e+05 0.00e+00 a 0 H.11 HB3.3 96 9.105 1.502 1 T 1.743e+05 0.00e+00 a 0 H.4 HB3.4 97 9.103 0.636 1 T 1.403e+05 0.00e+00 a 0 H.4 QG2.10 98 9.109 0.997 1 T 1.511e+05 0.00e+00 a 0 H.4 QD1.4 99 8.613 1.686 1 T 2.417e+05 0.00e+00 a 0 H.5 HD2.2 99 8.613 1.686 1 T 2.417e+05 0.00e+00 a 0 H.5 HD3.2 100 8.613 0.952 1 T 2.500e+05 0.00e+00 a 0 H.5 QD2.4 101 8.613 0.993 1 T 2.129e+05 0.00e+00 a 0 H.5 QD1.4 102 8.759 0.820 1 T 1.613e+05 0.00e+00 a 0 H.12 QD1.10 103 8.755 1.669 1 T 1.515e+05 0.00e+00 a 0 H.12 HB.10 104 8.433 1.137 1 T 1.623e+05 0.00e+00 a 0 - - 105 8.441 1.675 1 T 2.065e+05 0.00e+00 a 0 H.11 HB.10 106 8.343 3.733 1 T 2.654e+05 0.00e+00 a 0 H.7 HB3.6 107 7.717 0.639 1 T 1.705e+05 0.00e+00 a 0 H.10 QG2.10 108 7.722 0.997 1 T 2.276e+05 0.00e+00 a 0 H.10 HG13.10 109 7.839 1.402 1 T 1.510e+05 0.00e+00 a 0 H.2 HG2.2 110 7.425 3.225 1 T 3.602e+05 0.00e+00 a 0 HD21.14 HB2.14 111 7.426 2.902 1 T 4.412e+05 0.00e+00 a 0 HD21.14 HB3.14 112 7.312 3.374 1 T 1.903e+05 0.00e+00 a 0 QD.12 HB2.12 113 7.318 3.102 1 T 5.036e+05 0.00e+00 a 0 QD.12 HB3.12 114 7.284 3.103 1 T 1.144e+05 0.00e+00 a 0 - - 115 7.466 3.329 1 T 4.070e+05 0.00e+00 a 0 H.6 HB2.5 116 7.464 3.063 1 T 1.670e+05 0.00e+00 a 0 H.6 HB3.5 117 7.463 2.108 1 T 2.109e+05 0.00e+00 a 0 H.6 HB3.8 118 7.460 1.689 1 T 1.893e+05 0.00e+00 a 0 H.6 HD3.2 119 6.615 3.224 1 T 2.241e+05 0.00e+00 a 0 HD22.14 HB2.14 120 6.614 2.901 1 T 3.282e+05 0.00e+00 a 0 HD22.14 HB3.14 121 6.615 1.938 1 T 1.859e+05 0.00e+00 a 0 HD22.14 HB3.2 122 7.423 1.944 1 T 1.395e+05 0.00e+00 a 0 HD21.14 HB3.2 123 7.581 2.879 1 T 2.143e+05 0.00e+00 a 0 HD22.7 HB2.7 124 7.464 4.432 1 T 3.713e+05 0.00e+00 a 0 H.6 HA.9 125 7.719 1.853 1 T 2.073e+05 0.00e+00 a 0 H.10 HB3.9 126 7.464 3.930 1 T 1.333e+05 0.00e+00 a 0 H.6 HB2.6 127 7.464 3.734 1 T 2.256e+05 0.00e+00 a 0 H.6 HB3.6 128 7.720 1.468 1 T 1.736e+05 0.00e+00 a 0 H.10 HG12.10 129 7.321 0.641 1 T 2.578e+05 0.00e+00 a 0 - QG2.10 130 7.284 0.638 1 T 4.432e+05 0.00e+00 a 0 - QG2.10 131 7.285 0.996 1 T 3.890e+05 0.00e+00 a 0 - HG13.10 132 7.320 0.989 1 T 2.026e+05 0.00e+00 a 0 - HG13.10 133 7.315 0.825 1 T 2.141e+05 0.00e+00 a 0 - QD1.10 134 7.284 0.828 1 T 1.380e+05 0.00e+00 a 0 - QD1.10 135 7.317 1.674 1 T 3.561e+05 0.00e+00 a 0 - HB.10 136 7.282 1.680 1 T 4.258e+05 0.00e+00 a 0 - HB.10 137 7.278 2.286 1 T 2.488e+05 0.00e+00 a 0 - HB2.9 138 7.317 2.258 1 T 2.904e+05 0.00e+00 a 0 - - 139 7.719 2.257 1 T 1.487e+05 0.00e+00 a 0 H.10 HB2.9 140 7.275 2.891 1 T 2.146e+05 0.00e+00 a 0 - - 141 7.324 4.034 1 T 1.749e+05 0.00e+00 a 0 - HD3.13 142 7.655 6.998 1 T 1.061e+06 0.00e+00 a 0 - - 143 7.837 8.420 1 T 7.283e+05 0.00e+00 a 0 H.2 H.1 144 7.800 8.418 1 T 4.827e+05 0.00e+00 a 0 H.2 H.1 145 5.511 5.246 1 T 1.514e+06 0.00e+00 a 0 HA.3 HA.11 146 5.245 5.509 1 T 5.534e+05 0.00e+00 a 0 HA.11 HA.3 147 5.509 2.596 1 T 1.212e+06 0.00e+00 a 0 HA.3 HB3.3 148 5.485 2.911 1 T 9.312e+05 0.00e+00 a 0 HA.3 HB2.3 149 5.238 2.910 1 T 4.724e+05 0.00e+00 a 0 HA.11 HB2.11 150 5.275 2.861 1 T 4.442e+05 0.00e+00 a 0 HA.11 HB2.11 151 5.509 9.103 1 T 1.534e+06 0.00e+00 a 0 HA.3 H.4 152 5.248 8.768 1 T 8.189e+05 0.00e+00 a 0 HA.11 H.12 153 5.515 8.453 1 T 5.794e+05 0.00e+00 a 0 HA.3 H.3 154 5.240 8.447 1 T 3.972e+05 0.00e+00 a 0 HA.11 H.11 155 2.604 5.509 1 T 1.080e+06 0.00e+00 a 0 HB3.3 HA.3 156 2.946 5.515 1 T 4.325e+05 0.00e+00 a 0 HB2.3 HA.3 157 2.913 5.476 1 T 3.544e+05 0.00e+00 a 0 HB2.3 HA.3 158 2.880 5.246 1 T 1.146e+06 0.00e+00 a 0 HB2.11 HA.11 159 2.913 5.240 1 T 5.399e+05 0.00e+00 a 0 - - 160 3.372 4.923 1 T 9.007e+05 0.00e+00 a 0 HB2.12 HA.12 161 3.133 4.926 1 T 2.896e+05 0.00e+00 a 0 HB3.12 HA.12 162 3.114 3.380 1 T 1.439e+07 0.00e+00 a 0 HB3.12 HB2.12 163 3.372 3.108 1 T 1.615e+07 0.00e+00 a 0 HB2.12 HB3.12 164 3.324 4.656 1 T 9.266e+05 0.00e+00 a 0 HB2.5 HA.5 165 3.059 4.616 1 T 3.797e+05 0.00e+00 a 0 HB3.5 HA.5 166 3.319 3.059 1 T 1.468e+07 0.00e+00 a 0 HB2.5 HB3.5 167 3.066 3.326 1 T 1.475e+07 0.00e+00 a 0 HB3.5 HB2.5 168 3.243 4.587 1 T 4.838e+05 0.00e+00 a 0 HB2.14 HA.14 169 3.208 4.587 1 T 6.522e+05 0.00e+00 a 0 HB2.14 HA.14 170 2.878 4.588 1 T 4.773e+05 0.00e+00 a 0 HB3.14 HA.14 171 2.920 4.586 1 T 5.821e+05 0.00e+00 a 0 HB3.14 HA.14 172 2.908 3.226 1 T 1.635e+07 0.00e+00 a 0 HB3.14 HB2.14 173 3.218 2.900 1 T 1.722e+07 0.00e+00 a 0 HB2.14 HB3.14 174 2.960 1.353 1 T -2.353e+05 0.00e+00 a 0 HE3.2 HG3.2 174 2.960 1.353 1 T -2.353e+05 0.00e+00 a 0 HE2.2 HG3.2 175 2.941 1.673 1 T 2.518e+06 0.00e+00 a 0 HE2.2 HD3.2 175 2.941 1.673 1 T 2.518e+06 0.00e+00 a 0 HE2.2 HD2.2 175 2.941 1.673 1 T 2.518e+06 0.00e+00 a 0 HE3.2 HD3.2 175 2.941 1.673 1 T 2.518e+06 0.00e+00 a 0 HE3.2 HD2.2 176 1.932 4.474 1 T 6.600e+05 0.00e+00 a 0 HB2.2 HA.2 176 1.932 4.474 1 T 6.600e+05 0.00e+00 a 0 HB3.2 HA.2 177 1.685 4.459 1 T 4.404e+05 0.00e+00 a 0 HD3.2 HA.2 177 1.685 4.459 1 T 4.404e+05 0.00e+00 a 0 HD3.2 HA.4 177 1.685 4.459 1 T 4.404e+05 0.00e+00 a 0 HG.4 HA.2 177 1.685 4.459 1 T 4.404e+05 0.00e+00 a 0 HG.4 HA.4 177 1.685 4.459 1 T 4.404e+05 0.00e+00 a 0 HD2.2 HA.2 177 1.685 4.459 1 T 4.404e+05 0.00e+00 a 0 HD2.2 HA.4 178 1.512 4.464 1 T 3.420e+05 0.00e+00 a 0 HB3.4 HA.4 179 1.693 2.961 1 T 2.432e+06 0.00e+00 a 0 HD3.2 HE2.2 179 1.693 2.961 1 T 2.432e+06 0.00e+00 a 0 HD3.2 HE3.2 180 1.333 1.926 1 T 1.693e+06 0.00e+00 a 0 HG3.2 HB2.2 180 1.333 1.926 1 T 1.693e+06 0.00e+00 a 0 HG3.2 HB3.2 181 1.398 1.927 1 T 1.144e+06 0.00e+00 a 0 HG2.2 HB3.2 181 1.398 1.927 1 T 1.144e+06 0.00e+00 a 0 HG2.2 HB2.2 182 1.352 1.651 1 T 2.049e+05 0.00e+00 a 0 HG3.2 HD2.2 183 1.424 1.668 1 T 3.838e+06 0.00e+00 a 0 HG2.2 HD2.2 183 1.424 1.668 1 T 3.838e+06 0.00e+00 a 0 HG2.2 HD3.2 184 1.941 1.354 1 T 1.231e+06 0.00e+00 a 0 HB3.2 HG3.2 184 1.941 1.354 1 T 1.231e+06 0.00e+00 a 0 HB2.2 HG3.2 185 1.932 1.424 1 T 8.325e+05 0.00e+00 a 0 HB2.2 HG2.2 185 1.932 1.424 1 T 8.325e+05 0.00e+00 a 0 HB3.2 HG2.2 186 1.963 1.410 1 T 9.563e+05 0.00e+00 a 0 - - 187 1.674 1.407 1 T 3.638e+06 0.00e+00 a 0 HD2.2 HG2.2 188 1.675 4.202 1 T 3.781e+05 0.00e+00 a 0 HB.10 HA.10 189 0.991 4.204 1 T 3.212e+05 0.00e+00 a 0 HG13.10 HA.10 190 0.828 4.209 1 T 3.747e+05 0.00e+00 a 0 QD1.10 HA.10 191 0.638 4.206 1 T 5.793e+05 0.00e+00 a 0 QG2.10 HA.10 192 1.697 0.646 1 T 3.698e+05 0.00e+00 a 0 HB.10 QG2.10 193 1.676 1.002 1 T 1.650e+06 0.00e+00 a 0 HB.10 HG13.10 194 1.471 1.002 1 T 5.472e+06 0.00e+00 a 0 HG12.10 HG13.10 195 1.474 0.827 1 T 2.438e+06 0.00e+00 a 0 HG12.10 QD1.10 196 0.636 0.989 1 T 1.649e+05 0.00e+00 a 0 QG2.10 HG13.10 197 0.832 1.001 1 T 1.610e+07 0.00e+00 a 0 QD1.10 HG13.10 198 0.640 1.459 1 T 5.853e+05 0.00e+00 a 0 QG2.10 HG12.10 199 0.663 1.664 1 T 1.430e+05 0.00e+00 a 0 QG2.10 HB.10 200 0.615 1.658 1 T 5.339e+05 0.00e+00 a 0 QG2.10 HB.10 201 0.828 1.658 1 T 5.005e+05 0.00e+00 a 0 QD1.10 HB.10 202 0.821 1.460 1 T 3.803e+06 0.00e+00 a 0 QD1.10 HG12.10 203 0.993 1.465 1 T 5.181e+06 0.00e+00 a 0 HG13.10 HG12.10 204 0.994 1.668 1 T 2.042e+06 0.00e+00 a 0 HG13.10 HB.10 205 4.179 1.665 1 T 3.260e+05 0.00e+00 a 0 - - 206 3.811 4.281 1 T 5.931e+06 0.00e+00 a 0 HA3.1 HA2.1 207 4.299 3.829 1 T 4.202e+06 0.00e+00 a 0 HA2.1 HA3.1 208 4.361 3.932 1 T 4.230e+05 0.00e+00 a 0 HA.6 HB2.6 209 4.368 3.734 1 T 6.123e+05 0.00e+00 a 0 HA.6 HB3.6 210 3.927 4.358 1 T 9.292e+05 0.00e+00 a 0 HB2.6 HA.6 211 3.735 4.350 1 T 7.469e+05 0.00e+00 a 0 HB3.6 HA.6 212 0.944 4.472 1 T 5.583e+05 0.00e+00 a 0 QD2.4 HA.2 213 0.957 1.672 1 T 3.270e+05 0.00e+00 a 0 QD2.4 HG.4 214 0.996 1.505 1 T 7.445e+05 0.00e+00 a 0 QD1.4 HB3.4 215 1.513 1.691 1 T 1.697e+07 0.00e+00 a 0 HB3.4 HG.4 216 1.690 0.942 1 T -1.933e+05 0.00e+00 a 0 HG.4 QD2.4 217 3.394 4.038 1 T 8.815e+05 0.00e+00 a 0 HB2.12 HD3.13 218 3.365 4.038 1 T 9.241e+05 0.00e+00 a 0 HB2.12 HD3.13 219 3.738 3.933 1 T 1.405e+07 0.00e+00 a 0 HB3.6 HB2.6 220 3.925 3.733 1 T 1.487e+07 0.00e+00 a 0 HB2.6 HB3.6 221 2.607 2.922 1 T 8.359e+06 0.00e+00 a 0 HB3.3 HB2.3 222 2.636 2.878 1 T 1.534e+07 0.00e+00 a 0 HB3.7 HB2.7 223 2.866 2.628 1 T 1.502e+07 0.00e+00 a 0 HB2.7 HB3.7 224 2.912 2.591 1 T 4.378e+06 0.00e+00 a 0 HB2.3 HB3.3 225 2.424 1.834 1 T 1.955e+06 0.00e+00 a 0 HB2.8 HG3.8 226 2.095 1.850 1 T 4.642e+06 0.00e+00 a 0 HB3.8 HG3.8 227 1.958 1.834 1 T 1.225e+07 0.00e+00 a 0 HG2.8 HG3.8 228 1.821 2.411 1 T 1.917e+06 0.00e+00 a 0 HG3.8 HB2.8 229 1.862 2.104 1 T 3.938e+06 0.00e+00 a 0 - - 230 1.839 1.964 1 T 8.987e+06 0.00e+00 a 0 HG3.8 HG2.8 231 2.100 2.013 1 T 6.528e+06 0.00e+00 a 0 - - 232 2.399 2.108 1 T 5.320e+06 0.00e+00 a 0 HB2.8 HB3.8 233 2.117 2.412 1 T 7.255e+06 0.00e+00 a 0 HB3.8 HB2.8 234 1.952 2.407 1 T 1.061e+06 0.00e+00 a 0 HG2.8 HB2.8 235 2.217 2.485 1 T 5.581e+05 0.00e+00 a 0 HG2.13 HB2.13 236 2.212 2.443 1 T 7.477e+05 0.00e+00 a 0 HG2.13 HB2.13 237 2.001 2.468 1 T 2.653e+06 0.00e+00 a 0 HB3.13 HB2.13 238 2.024 2.206 1 T 2.659e+06 0.00e+00 a 0 HB3.13 HG2.13 239 2.200 2.019 1 T 3.894e+06 0.00e+00 a 0 HG2.13 HB3.13 240 2.113 2.463 1 T 2.130e+06 0.00e+00 a 0 HG3.13 HB2.13 241 2.482 2.019 1 T 2.887e+06 0.00e+00 a 0 HB2.13 HB3.13 242 2.448 2.210 1 T 4.607e+05 0.00e+00 a 0 HB2.13 HG2.13 243 2.025 2.103 1 T 9.197e+06 0.00e+00 a 0 HB3.13 HG3.13 244 1.686 1.503 1 T 1.386e+07 0.00e+00 a 0 HG.4 HB3.4 245 0.988 0.827 1 T 9.266e+06 0.00e+00 a 0 HG13.10 QD1.10 246 3.118 4.039 1 T 3.150e+05 0.00e+00 a 0 HB3.12 HD3.13 247 3.099 3.240 1 T 8.081e+05 0.00e+00 a 0 HB3.12 HB2.14 248 2.260 4.466 1 T 4.542e+05 0.00e+00 a 0 HB2.9 HA.9 249 2.262 4.392 1 T 5.184e+05 0.00e+00 a 0 HB2.9 HA.9 250 2.008 4.439 1 T 2.948e+05 0.00e+00 a 0 HB3.13 HA.13 251 2.254 3.876 1 T 2.161e+05 0.00e+00 a 0 HB2.9 HD2.9 252 2.113 3.478 1 T 2.531e+05 0.00e+00 a 0 HB3.8 HD3.8 253 1.841 2.255 1 T 1.868e+06 0.00e+00 a 0 - - 254 2.118 2.220 1 T 1.368e+07 0.00e+00 a 0 - - 255 1.668 0.825 1 T 2.235e+05 0.00e+00 a 0 HB.10 QD1.10 256 1.468 0.637 1 T 1.963e+05 0.00e+00 a 0 HG12.10 QG2.10 257 2.274 1.858 1 T 1.549e+06 0.00e+00 a 0 HB2.9 HB3.9 258 3.658 1.851 1 T 2.672e+05 0.00e+00 a 0 HD3.9 HB3.9 259 3.656 2.415 1 T 2.141e+05 0.00e+00 a 0 HD3.9 HB2.8 260 3.876 2.258 1 T 2.294e+05 0.00e+00 a 0 HD2.9 HB2.9 261 4.076 2.217 1 T 4.729e+05 0.00e+00 a 0 HD2.13 HG2.13 262 4.033 2.211 1 T 5.381e+05 0.00e+00 a 0 HD3.13 HG2.13 263 4.100 2.114 1 T 3.500e+05 0.00e+00 a 0 HD2.13 HG3.13 264 4.038 2.113 1 T 5.409e+05 0.00e+00 a 0 HD3.13 HG3.13 265 4.076 2.019 1 T 2.341e+05 0.00e+00 a 0 HD2.13 HB3.13 266 4.038 2.011 1 T 2.536e+05 0.00e+00 a 0 HD3.13 HB3.13 267 4.206 0.997 1 T 3.117e+05 0.00e+00 a 0 HA.10 HG13.10 268 4.206 0.638 1 T 2.808e+05 0.00e+00 a 0 HA.10 QG2.10 269 3.932 4.148 1 T 4.418e+05 0.00e+00 a 0 - - 270 4.141 3.930 1 T 4.157e+05 0.00e+00 a 0 - - 271 3.804 3.982 1 T 3.846e+05 0.00e+00 a 0 HA3.1 HB2.6 272 4.071 4.424 1 T 1.981e+05 0.00e+00 a 0 HD2.13 HA.13 273 6.997 7.657 1 T 1.151e+06 0.00e+00 a 0 - - 274 6.877 7.583 1 T 2.859e+07 0.00e+00 a 0 HD21.7 HD22.7 275 6.614 7.426 1 T 3.232e+07 0.00e+00 a 0 HD22.14 HD21.14 ; 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 . . 30667 1 2 . . H 1 H . . 12 ppm . . . 4.76 . . 30667 1 stop_ save_