data_30281 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 30281 _Entry.Title ; An engineered cyclic peptide alleviates symptoms of inflammation in a murine model of inflammatory bowel disease ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2017-04-09 _Entry.Accession_date 2017-04-09 _Entry.Last_release_date 2017-05-04 _Entry.Original_release_date 2017-05-04 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.0.16 _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 . 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 N. Daly N. L. . . 30281 2 C. 'Cobos Caceres' C. . . . 30281 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'PROTEIN BINDING' . 30281 'STRUCTURE FROM CYANA 3.97' . 30281 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 30281 spectral_peak_list 1 30281 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 13 30281 '15N chemical shifts' 18 30281 '1H chemical shifts' 149 30281 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 . . 2017-11-20 2017-04-09 update BMRB 'update entry citation' 30281 1 . . 2017-05-08 2017-04-09 original author 'original release' 30281 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 5VFW 'BMRB Entry Tracking System' 30281 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 30281 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI 10.1074/jbc.M117.779215 _Citation.PubMed_ID 28473469 _Citation.Full_citation . _Citation.Title ; An engineered cyclic peptide alleviates symptoms of inflammation in a murine model of inflammatory bowel disease ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biol. Chem.' _Citation.Journal_name_full 'The Journal of biological chemistry' _Citation.Journal_volume 292 _Citation.Journal_issue 24 _Citation.Journal_ASTM JBCHA3 _Citation.Journal_ISSN 1083-351X _Citation.Journal_CSD 0071 _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 10288 _Citation.Page_last 10294 _Citation.Year 2017 _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 Claudia 'Cobos Caceres' C. . . . 30281 1 2 Paramjit Bansal P. S. . . 30281 1 3 Severine Navarro S. . . . 30281 1 4 David Wilson D. . . . 30281 1 5 Laurianne Don L. . . . 30281 1 6 Paul Giacomin P. . . . 30281 1 7 Alex Loukas A. . . . 30281 1 8 Norelle Daly N. L. . . 30281 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 30281 _Assembly.ID 1 _Assembly.Name 'Annexin A1' _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 . . . . . . 30281 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 30281 _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 ; AMVSEFLKQAWFIENEEQEY VQTVK ; _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 25 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method syn _Entity.Parent_entity_ID 1 _Entity.Fragment 'N terminal Annexin I (2-26)' _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 3049.405 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'Annexin I' na 30281 1 Annexin-1 na 30281 1 'Calpactin II' na 30281 1 Calpactin-2 na 30281 1 Chromobindin-9 na 30281 1 'Lipocortin I' na 30281 1 'Phospholipase A2 inhibitory protein' na 30281 1 p35 na 30281 1 stop_ 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 . ALA . 30281 1 2 . MET . 30281 1 3 . VAL . 30281 1 4 . SER . 30281 1 5 . GLU . 30281 1 6 . PHE . 30281 1 7 . LEU . 30281 1 8 . LYS . 30281 1 9 . GLN . 30281 1 10 . ALA . 30281 1 11 . TRP . 30281 1 12 . PHE . 30281 1 13 . ILE . 30281 1 14 . GLU . 30281 1 15 . ASN . 30281 1 16 . GLU . 30281 1 17 . GLU . 30281 1 18 . GLN . 30281 1 19 . GLU . 30281 1 20 . TYR . 30281 1 21 . VAL . 30281 1 22 . GLN . 30281 1 23 . THR . 30281 1 24 . VAL . 30281 1 25 . LYS . 30281 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . ALA 1 1 30281 1 . MET 2 2 30281 1 . VAL 3 3 30281 1 . SER 4 4 30281 1 . GLU 5 5 30281 1 . PHE 6 6 30281 1 . LEU 7 7 30281 1 . LYS 8 8 30281 1 . GLN 9 9 30281 1 . ALA 10 10 30281 1 . TRP 11 11 30281 1 . PHE 12 12 30281 1 . ILE 13 13 30281 1 . GLU 14 14 30281 1 . ASN 15 15 30281 1 . GLU 16 16 30281 1 . GLU 17 17 30281 1 . GLN 18 18 30281 1 . GLU 19 19 30281 1 . TYR 20 20 30281 1 . VAL 21 21 30281 1 . GLN 22 22 30281 1 . THR 23 23 30281 1 . VAL 24 24 30281 1 . LYS 25 25 30281 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 30281 _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 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 30281 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 30281 _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' . . . . . . . . . . . . . . . . 30281 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 30281 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details '0.2 mM Ac 2-26, 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 'Ac 2-26' 'natural abundance' . . 1 $entity_1 . . 0.2 . . mM . . . . 30281 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 30281 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 1 . mM 30281 1 pH 5 . pH 30281 1 pressure 1 . atm 30281 1 temperature 290 . K 30281 1 stop_ save_ ############################ # Computer software used # ############################ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 30281 _Software.ID 2 _Software.Type . _Software.Name CcpNMR _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN . . 30281 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 30281 2 'data analysis' 30281 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 30281 _Software.ID 3 _Software.Type . _Software.Name TALOS _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Cornilescu, Delaglio and Bax' . . 30281 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 30281 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 30281 _Software.ID 4 _Software.Type . _Software.Name TOPSPIN _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 30281 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 30281 4 stop_ save_ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 30281 _Software.ID 1 _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' . . 30281 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 30281 1 'structure calculation' 30281 1 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 30281 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AvanceIII _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 30281 _NMR_spectrometer_list.ID 1 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 AvanceIII . 600 . . . 30281 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 30281 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30281 1 2 '2D 1H-1H COSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30281 1 3 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30281 1 4 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30281 1 5 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30281 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 30281 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.000 internal indirect 0.25144953 . . . . . 30281 1 H 1 DSS 'methyl protons' . . . . ppm 0.000 internal direct 1.0 . . . . . 30281 1 N 15 DSS 'methyl protons' . . . . ppm 0.000 internal indirect 0.10132912 . . . . . 30281 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 30281 _Assigned_chem_shift_list.ID 1 _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' . . . 30281 1 2 '2D 1H-1H COSY' . . . 30281 1 3 '2D 1H-1H NOESY' . . . 30281 1 4 '2D 1H-13C HSQC' . . . 30281 1 5 '2D 1H-15N HSQC' . . . 30281 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 ALA H H 1 8.296 0.001 . 1 . . . . A 1 ALA H1 . 30281 1 2 . 1 1 1 1 ALA HA H 1 4.238 0.000 . 1 . . . . A 1 ALA HA . 30281 1 3 . 1 1 1 1 ALA HB1 H 1 1.343 0.000 . 1 . . . . A 1 ALA HB1 . 30281 1 4 . 1 1 1 1 ALA HB2 H 1 1.343 0.000 . 1 . . . . A 1 ALA HB2 . 30281 1 5 . 1 1 1 1 ALA HB3 H 1 1.343 0.000 . 1 . . . . A 1 ALA HB3 . 30281 1 6 . 1 1 1 1 ALA CA C 13 49.893 0.000 . 1 . . . . A 1 ALA CA . 30281 1 7 . 1 1 2 2 MET H H 1 8.473 0.003 . 1 . . . . A 2 MET H . 30281 1 8 . 1 1 2 2 MET HA H 1 4.494 0.002 . 1 . . . . A 2 MET HA . 30281 1 9 . 1 1 2 2 MET HB2 H 1 2.065 0.000 . 2 . . . . A 2 MET HB2 . 30281 1 10 . 1 1 2 2 MET HB3 H 1 2.003 0.000 . 2 . . . . A 2 MET HB3 . 30281 1 11 . 1 1 2 2 MET HG2 H 1 2.593 0.000 . 2 . . . . A 2 MET HG2 . 30281 1 12 . 1 1 2 2 MET HG3 H 1 2.512 0.000 . 2 . . . . A 2 MET HG3 . 30281 1 13 . 1 1 2 2 MET CA C 13 52.837 0.000 . 1 . . . . A 2 MET CA . 30281 1 14 . 1 1 2 2 MET N N 15 119.809 0.016 . 1 . . . . A 2 MET N . 30281 1 15 . 1 1 3 3 VAL H H 1 8.194 0.001 . 1 . . . . A 3 VAL H . 30281 1 16 . 1 1 3 3 VAL HA H 1 4.110 0.000 . 1 . . . . A 3 VAL HA . 30281 1 17 . 1 1 3 3 VAL HB H 1 2.064 0.000 . 1 . . . . A 3 VAL HB . 30281 1 18 . 1 1 3 3 VAL HG11 H 1 0.923 0.000 . 2 . . . . A 3 VAL HG11 . 30281 1 19 . 1 1 3 3 VAL HG12 H 1 0.923 0.000 . 2 . . . . A 3 VAL HG12 . 30281 1 20 . 1 1 3 3 VAL HG13 H 1 0.923 0.000 . 2 . . . . A 3 VAL HG13 . 30281 1 21 . 1 1 3 3 VAL HG21 H 1 0.923 0.000 . 2 . . . . A 3 VAL HG21 . 30281 1 22 . 1 1 3 3 VAL HG22 H 1 0.923 0.000 . 2 . . . . A 3 VAL HG22 . 30281 1 23 . 1 1 3 3 VAL HG23 H 1 0.923 0.000 . 2 . . . . A 3 VAL HG23 . 30281 1 24 . 1 1 4 4 SER H H 1 8.373 0.000 . 1 . . . . A 4 SER H . 30281 1 25 . 1 1 4 4 SER HA H 1 4.385 0.001 . 1 . . . . A 4 SER HA . 30281 1 26 . 1 1 4 4 SER HB2 H 1 3.869 0.001 . 2 . . . . A 4 SER HB2 . 30281 1 27 . 1 1 4 4 SER HB3 H 1 3.783 0.000 . 2 . . . . A 4 SER HB3 . 30281 1 28 . 1 1 4 4 SER CA C 13 55.782 0.000 . 1 . . . . A 4 SER CA . 30281 1 29 . 1 1 4 4 SER CB C 13 61.075 0.000 . 1 . . . . A 4 SER CB . 30281 1 30 . 1 1 5 5 GLU H H 1 8.529 0.002 . 1 . . . . A 5 GLU H . 30281 1 31 . 1 1 5 5 GLU HA H 1 4.162 0.000 . 1 . . . . A 5 GLU HA . 30281 1 32 . 1 1 5 5 GLU HB2 H 1 1.867 0.000 . 2 . . . . A 5 GLU HB2 . 30281 1 33 . 1 1 5 5 GLU HB3 H 1 1.867 0.000 . 2 . . . . A 5 GLU HB3 . 30281 1 34 . 1 1 5 5 GLU HG2 H 1 2.115 0.000 . 2 . . . . A 5 GLU HG2 . 30281 1 35 . 1 1 5 5 GLU HG3 H 1 2.065 0.000 . 2 . . . . A 5 GLU HG3 . 30281 1 36 . 1 1 5 5 GLU N N 15 123.370 0.015 . 1 . . . . A 5 GLU N . 30281 1 37 . 1 1 6 6 PHE H H 1 8.130 0.003 . 1 . . . . A 6 PHE H . 30281 1 38 . 1 1 6 6 PHE HA H 1 4.542 0.000 . 1 . . . . A 6 PHE HA . 30281 1 39 . 1 1 6 6 PHE HB2 H 1 2.985 0.002 . 2 . . . . A 6 PHE HB2 . 30281 1 40 . 1 1 6 6 PHE HB3 H 1 3.124 0.001 . 2 . . . . A 6 PHE HB3 . 30281 1 41 . 1 1 6 6 PHE HD1 H 1 7.208 0.000 . 1 . . . . A 6 PHE HD1 . 30281 1 42 . 1 1 6 6 PHE HD2 H 1 7.208 0.000 . 1 . . . . A 6 PHE HD2 . 30281 1 43 . 1 1 6 6 PHE HE1 H 1 7.324 0.001 . 1 . . . . A 6 PHE HE1 . 30281 1 44 . 1 1 6 6 PHE HE2 H 1 7.324 0.001 . 1 . . . . A 6 PHE HE2 . 30281 1 45 . 1 1 6 6 PHE N N 15 120.169 0.005 . 1 . . . . A 6 PHE N . 30281 1 46 . 1 1 7 7 LEU H H 1 7.964 0.002 . 1 . . . . A 7 LEU H . 30281 1 47 . 1 1 7 7 LEU HA H 1 4.240 0.000 . 1 . . . . A 7 LEU HA . 30281 1 48 . 1 1 7 7 LEU HB2 H 1 1.595 0.000 . 2 . . . . A 7 LEU HB2 . 30281 1 49 . 1 1 7 7 LEU HB3 H 1 1.514 0.000 . 2 . . . . A 7 LEU HB3 . 30281 1 50 . 1 1 7 7 LEU HD11 H 1 0.899 0.000 . 2 . . . . A 7 LEU HD11 . 30281 1 51 . 1 1 7 7 LEU HD12 H 1 0.899 0.000 . 2 . . . . A 7 LEU HD12 . 30281 1 52 . 1 1 7 7 LEU HD13 H 1 0.899 0.000 . 2 . . . . A 7 LEU HD13 . 30281 1 53 . 1 1 7 7 LEU HD21 H 1 0.844 0.000 . 2 . . . . A 7 LEU HD21 . 30281 1 54 . 1 1 7 7 LEU HD22 H 1 0.844 0.000 . 2 . . . . A 7 LEU HD22 . 30281 1 55 . 1 1 7 7 LEU HD23 H 1 0.844 0.000 . 2 . . . . A 7 LEU HD23 . 30281 1 56 . 1 1 7 7 LEU N N 15 122.889 0.016 . 1 . . . . A 7 LEU N . 30281 1 57 . 1 1 8 8 LYS H H 1 8.098 0.003 . 1 . . . . A 8 LYS H . 30281 1 58 . 1 1 8 8 LYS HA H 1 4.149 0.000 . 1 . . . . A 8 LYS HA . 30281 1 59 . 1 1 8 8 LYS N N 15 121.960 0.003 . 1 . . . . A 8 LYS N . 30281 1 60 . 1 1 9 9 GLN H H 1 8.195 0.001 . 1 . . . . A 9 GLN H . 30281 1 61 . 1 1 9 9 GLN HA H 1 4.180 0.000 . 1 . . . . A 9 GLN HA . 30281 1 62 . 1 1 9 9 GLN HB2 H 1 1.836 0.001 . 2 . . . . A 9 GLN HB2 . 30281 1 63 . 1 1 9 9 GLN HB3 H 1 1.783 0.005 . 2 . . . . A 9 GLN HB3 . 30281 1 64 . 1 1 9 9 GLN HG2 H 1 2.264 0.001 . 2 . . . . A 9 GLN HG2 . 30281 1 65 . 1 1 9 9 GLN HG3 H 1 2.256 0.000 . 2 . . . . A 9 GLN HG3 . 30281 1 66 . 1 1 9 9 GLN HE21 H 1 7.494 0.001 . 2 . . . . A 9 GLN HE21 . 30281 1 67 . 1 1 9 9 GLN HE22 H 1 6.852 0.001 . 2 . . . . A 9 GLN HE22 . 30281 1 68 . 1 1 9 9 GLN NE2 N 15 112.477 0.009 . 1 . . . . A 9 GLN NE2 . 30281 1 69 . 1 1 10 10 ALA H H 1 8.260 0.001 . 1 . . . . A 10 ALA H . 30281 1 70 . 1 1 10 10 ALA HA H 1 4.185 0.000 . 1 . . . . A 10 ALA HA . 30281 1 71 . 1 1 10 10 ALA HB1 H 1 1.284 0.001 . 1 . . . . A 10 ALA HB1 . 30281 1 72 . 1 1 10 10 ALA HB2 H 1 1.284 0.001 . 1 . . . . A 10 ALA HB2 . 30281 1 73 . 1 1 10 10 ALA HB3 H 1 1.284 0.001 . 1 . . . . A 10 ALA HB3 . 30281 1 74 . 1 1 10 10 ALA CA C 13 50.443 0.000 . 1 . . . . A 10 ALA CA . 30281 1 75 . 1 1 10 10 ALA N N 15 124.678 0.000 . 1 . . . . A 10 ALA N . 30281 1 76 . 1 1 11 11 TRP H H 1 7.852 0.002 . 1 . . . . A 11 TRP H . 30281 1 77 . 1 1 11 11 TRP HA H 1 4.578 0.003 . 1 . . . . A 11 TRP HA . 30281 1 78 . 1 1 11 11 TRP HB2 H 1 3.205 0.001 . 2 . . . . A 11 TRP HB2 . 30281 1 79 . 1 1 11 11 TRP HB3 H 1 3.205 0.001 . 2 . . . . A 11 TRP HB3 . 30281 1 80 . 1 1 11 11 TRP HD1 H 1 7.136 0.002 . 1 . . . . A 11 TRP HD1 . 30281 1 81 . 1 1 11 11 TRP HE1 H 1 10.137 0.001 . 1 . . . . A 11 TRP HE1 . 30281 1 82 . 1 1 11 11 TRP HE3 H 1 7.529 0.000 . 1 . . . . A 11 TRP HE3 . 30281 1 83 . 1 1 11 11 TRP HZ2 H 1 7.450 0.003 . 1 . . . . A 11 TRP HZ2 . 30281 1 84 . 1 1 11 11 TRP HZ3 H 1 7.131 0.000 . 1 . . . . A 11 TRP HZ3 . 30281 1 85 . 1 1 11 11 TRP HH2 H 1 7.208 0.000 . 1 . . . . A 11 TRP HH2 . 30281 1 86 . 1 1 11 11 TRP N N 15 118.962 0.016 . 1 . . . . A 11 TRP N . 30281 1 87 . 1 1 11 11 TRP NE1 N 15 129.667 0.009 . 1 . . . . A 11 TRP NE1 . 30281 1 88 . 1 1 12 12 PHE H H 1 7.808 0.002 . 1 . . . . A 12 PHE H . 30281 1 89 . 1 1 12 12 PHE HA H 1 4.469 0.002 . 1 . . . . A 12 PHE HA . 30281 1 90 . 1 1 12 12 PHE HB2 H 1 2.949 0.001 . 2 . . . . A 12 PHE HB2 . 30281 1 91 . 1 1 12 12 PHE HB3 H 1 2.847 0.001 . 2 . . . . A 12 PHE HB3 . 30281 1 92 . 1 1 12 12 PHE HD1 H 1 7.116 0.000 . 1 . . . . A 12 PHE HD1 . 30281 1 93 . 1 1 12 12 PHE HD2 H 1 7.116 0.000 . 1 . . . . A 12 PHE HD2 . 30281 1 94 . 1 1 12 12 PHE HE1 H 1 7.288 0.000 . 1 . . . . A 12 PHE HE1 . 30281 1 95 . 1 1 12 12 PHE HE2 H 1 7.288 0.000 . 1 . . . . A 12 PHE HE2 . 30281 1 96 . 1 1 12 12 PHE CA C 13 55.187 0.000 . 1 . . . . A 12 PHE CA . 30281 1 97 . 1 1 12 12 PHE N N 15 121.545 0.008 . 1 . . . . A 12 PHE N . 30281 1 98 . 1 1 13 13 ILE H H 1 7.942 0.003 . 1 . . . . A 13 ILE H . 30281 1 99 . 1 1 13 13 ILE HA H 1 3.995 0.000 . 1 . . . . A 13 ILE HA . 30281 1 100 . 1 1 13 13 ILE HB H 1 1.747 0.000 . 1 . . . . A 13 ILE HB . 30281 1 101 . 1 1 13 13 ILE HG12 H 1 1.427 0.000 . 2 . . . . A 13 ILE HG12 . 30281 1 102 . 1 1 13 13 ILE HG13 H 1 1.110 0.000 . 2 . . . . A 13 ILE HG13 . 30281 1 103 . 1 1 13 13 ILE HG21 H 1 0.842 0.000 . 1 . . . . A 13 ILE HG21 . 30281 1 104 . 1 1 13 13 ILE HG22 H 1 0.842 0.000 . 1 . . . . A 13 ILE HG22 . 30281 1 105 . 1 1 13 13 ILE HG23 H 1 0.842 0.000 . 1 . . . . A 13 ILE HG23 . 30281 1 106 . 1 1 13 13 ILE CA C 13 58.762 0.000 . 1 . . . . A 13 ILE CA . 30281 1 107 . 1 1 13 13 ILE N N 15 123.232 0.009 . 1 . . . . A 13 ILE N . 30281 1 108 . 1 1 15 15 ASN H H 1 8.372 0.001 . 1 . . . . A 15 ASN H . 30281 1 109 . 1 1 15 15 ASN HA H 1 4.624 0.000 . 1 . . . . A 15 ASN HA . 30281 1 110 . 1 1 15 15 ASN HB2 H 1 2.754 0.001 . 2 . . . . A 15 ASN HB2 . 30281 1 111 . 1 1 15 15 ASN HB3 H 1 2.647 0.002 . 2 . . . . A 15 ASN HB3 . 30281 1 112 . 1 1 15 15 ASN HD21 H 1 7.546 0.001 . 2 . . . . A 15 ASN HD21 . 30281 1 113 . 1 1 15 15 ASN HD22 H 1 6.883 0.002 . 2 . . . . A 15 ASN HD22 . 30281 1 114 . 1 1 15 15 ASN CA C 13 51.036 0.000 . 1 . . . . A 15 ASN CA . 30281 1 115 . 1 1 15 15 ASN ND2 N 15 113.296 0.012 . 1 . . . . A 15 ASN ND2 . 30281 1 116 . 1 1 17 17 GLU H H 1 8.457 0.001 . 1 . . . . A 17 GLU H . 30281 1 117 . 1 1 17 17 GLU HA H 1 4.225 0.000 . 1 . . . . A 17 GLU HA . 30281 1 118 . 1 1 17 17 GLU HB2 H 1 1.950 0.000 . 2 . . . . A 17 GLU HB2 . 30281 1 119 . 1 1 17 17 GLU HB3 H 1 2.055 0.000 . 2 . . . . A 17 GLU HB3 . 30281 1 120 . 1 1 17 17 GLU N N 15 121.672 0.000 . 1 . . . . A 17 GLU N . 30281 1 121 . 1 1 18 18 GLN H H 1 8.320 0.000 . 1 . . . . A 18 GLN H . 30281 1 122 . 1 1 18 18 GLN HA H 1 4.252 0.001 . 1 . . . . A 18 GLN HA . 30281 1 123 . 1 1 18 18 GLN HB2 H 1 2.035 0.000 . 2 . . . . A 18 GLN HB2 . 30281 1 124 . 1 1 18 18 GLN HB3 H 1 1.928 0.000 . 2 . . . . A 18 GLN HB3 . 30281 1 125 . 1 1 18 18 GLN HG2 H 1 2.293 0.001 . 2 . . . . A 18 GLN HG2 . 30281 1 126 . 1 1 18 18 GLN HG3 H 1 2.293 0.001 . 2 . . . . A 18 GLN HG3 . 30281 1 127 . 1 1 18 18 GLN HE21 H 1 7.546 0.001 . 2 . . . . A 18 GLN HE21 . 30281 1 128 . 1 1 18 18 GLN HE22 H 1 6.869 0.002 . 2 . . . . A 18 GLN HE22 . 30281 1 129 . 1 1 18 18 GLN CA C 13 53.413 0.000 . 1 . . . . A 18 GLN CA . 30281 1 130 . 1 1 18 18 GLN N N 15 121.143 0.000 . 1 . . . . A 18 GLN N . 30281 1 131 . 1 1 20 20 TYR H H 1 8.296 0.002 . 1 . . . . A 20 TYR H . 30281 1 132 . 1 1 20 20 TYR HA H 1 4.563 0.019 . 1 . . . . A 20 TYR HA . 30281 1 133 . 1 1 20 20 TYR HB2 H 1 2.969 0.000 . 2 . . . . A 20 TYR HB2 . 30281 1 134 . 1 1 20 20 TYR HB3 H 1 2.969 0.000 . 2 . . . . A 20 TYR HB3 . 30281 1 135 . 1 1 20 20 TYR HD1 H 1 7.073 0.000 . 1 . . . . A 20 TYR HD1 . 30281 1 136 . 1 1 20 20 TYR HD2 H 1 7.073 0.000 . 1 . . . . A 20 TYR HD2 . 30281 1 137 . 1 1 20 20 TYR HE1 H 1 6.788 0.000 . 1 . . . . A 20 TYR HE1 . 30281 1 138 . 1 1 20 20 TYR HE2 H 1 6.788 0.000 . 1 . . . . A 20 TYR HE2 . 30281 1 139 . 1 1 20 20 TYR CA C 13 54.624 0.000 . 1 . . . . A 20 TYR CA . 30281 1 140 . 1 1 20 20 TYR N N 15 121.967 0.000 . 1 . . . . A 20 TYR N . 30281 1 141 . 1 1 21 21 VAL H H 1 7.995 0.002 . 1 . . . . A 21 VAL H . 30281 1 142 . 1 1 21 21 VAL HA H 1 3.990 0.002 . 1 . . . . A 21 VAL HA . 30281 1 143 . 1 1 21 21 VAL HB H 1 1.955 0.000 . 1 . . . . A 21 VAL HB . 30281 1 144 . 1 1 21 21 VAL HG11 H 1 0.883 0.000 . 2 . . . . A 21 VAL HG11 . 30281 1 145 . 1 1 21 21 VAL HG12 H 1 0.883 0.000 . 2 . . . . A 21 VAL HG12 . 30281 1 146 . 1 1 21 21 VAL HG13 H 1 0.883 0.000 . 2 . . . . A 21 VAL HG13 . 30281 1 147 . 1 1 21 21 VAL HG21 H 1 0.880 0.000 . 2 . . . . A 21 VAL HG21 . 30281 1 148 . 1 1 21 21 VAL HG22 H 1 0.880 0.000 . 2 . . . . A 21 VAL HG22 . 30281 1 149 . 1 1 21 21 VAL HG23 H 1 0.880 0.000 . 2 . . . . A 21 VAL HG23 . 30281 1 150 . 1 1 21 21 VAL CA C 13 59.417 0.000 . 1 . . . . A 21 VAL CA . 30281 1 151 . 1 1 21 21 VAL N N 15 123.559 0.007 . 1 . . . . A 21 VAL N . 30281 1 152 . 1 1 22 22 GLN H H 1 8.445 0.000 . 1 . . . . A 22 GLN H . 30281 1 153 . 1 1 22 22 GLN HA H 1 4.309 0.000 . 1 . . . . A 22 GLN HA . 30281 1 154 . 1 1 22 22 GLN HB2 H 1 2.068 0.000 . 2 . . . . A 22 GLN HB2 . 30281 1 155 . 1 1 22 22 GLN HB3 H 1 1.957 0.000 . 2 . . . . A 22 GLN HB3 . 30281 1 156 . 1 1 22 22 GLN HG2 H 1 2.356 0.000 . 2 . . . . A 22 GLN HG2 . 30281 1 157 . 1 1 22 22 GLN HG3 H 1 2.356 0.000 . 2 . . . . A 22 GLN HG3 . 30281 1 158 . 1 1 22 22 GLN HE21 H 1 7.616 0.000 . 2 . . . . A 22 GLN HE21 . 30281 1 159 . 1 1 22 22 GLN HE22 H 1 6.921 0.001 . 2 . . . . A 22 GLN HE22 . 30281 1 160 . 1 1 22 22 GLN N N 15 124.696 0.000 . 1 . . . . A 22 GLN N . 30281 1 161 . 1 1 22 22 GLN NE2 N 15 112.839 0.000 . 1 . . . . A 22 GLN NE2 . 30281 1 162 . 1 1 23 23 THR H H 1 8.281 0.000 . 1 . . . . A 23 THR H . 30281 1 163 . 1 1 23 23 THR HA H 1 4.308 0.002 . 1 . . . . A 23 THR HA . 30281 1 164 . 1 1 23 23 THR HB H 1 4.141 0.003 . 1 . . . . A 23 THR HB . 30281 1 165 . 1 1 23 23 THR HG21 H 1 1.184 0.000 . 1 . . . . A 23 THR HG21 . 30281 1 166 . 1 1 23 23 THR HG22 H 1 1.184 0.000 . 1 . . . . A 23 THR HG22 . 30281 1 167 . 1 1 23 23 THR HG23 H 1 1.184 0.000 . 1 . . . . A 23 THR HG23 . 30281 1 168 . 1 1 23 23 THR CA C 13 59.364 0.000 . 1 . . . . A 23 THR CA . 30281 1 169 . 1 1 23 23 THR CB C 13 67.406 0.000 . 1 . . . . A 23 THR CB . 30281 1 170 . 1 1 24 24 VAL H H 1 8.282 0.001 . 1 . . . . A 24 VAL H . 30281 1 171 . 1 1 24 24 VAL HA H 1 4.116 0.000 . 1 . . . . A 24 VAL HA . 30281 1 172 . 1 1 24 24 VAL HB H 1 2.059 0.000 . 1 . . . . A 24 VAL HB . 30281 1 173 . 1 1 24 24 VAL HG11 H 1 0.928 0.000 . 2 . . . . A 24 VAL HG11 . 30281 1 174 . 1 1 24 24 VAL HG12 H 1 0.928 0.000 . 2 . . . . A 24 VAL HG12 . 30281 1 175 . 1 1 24 24 VAL HG13 H 1 0.928 0.000 . 2 . . . . A 24 VAL HG13 . 30281 1 176 . 1 1 24 24 VAL HG21 H 1 0.928 0.000 . 2 . . . . A 24 VAL HG21 . 30281 1 177 . 1 1 24 24 VAL HG22 H 1 0.928 0.000 . 2 . . . . A 24 VAL HG22 . 30281 1 178 . 1 1 24 24 VAL HG23 H 1 0.928 0.000 . 2 . . . . A 24 VAL HG23 . 30281 1 179 . 1 1 25 25 LYS H H 1 8.062 0.000 . 1 . . . . A 25 LYS H . 30281 1 180 . 1 1 25 25 LYS HA H 1 4.160 0.000 . 1 . . . . A 25 LYS HA . 30281 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 30281 _Spectral_peak_list.ID 1 _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.Experiment_ID 1 _Spectral_peak_list.Experiment_name '2D 1H-1H TOCSY' _Spectral_peak_list.Experiment_class . _Spectral_peak_list.Experiment_type . _Spectral_peak_list.Number_of_spectral_dimensions 1 _Spectral_peak_list.Chemical_shift_list . _Spectral_peak_list.Assigned_chem_shift_list_ID . _Spectral_peak_list.Assigned_chem_shift_list_label . _Spectral_peak_list.Details . _Spectral_peak_list.Text_data_format text _Spectral_peak_list.Text_data ; # Number of dimensions 2 # INAME 1 H # INAME 2 h # CYANAFORMAT Hh 2 3.870 8.373 1 T 9.400e+05 0.00e+00 a 0 53 49 0 3 4.385 8.372 1 T 1.331e+06 0.00e+00 a 0 51 49 0 4 3.783 8.373 1 T 9.707e+05 0.00e+00 a 0 54 49 0 5 4.162 8.529 1 T 1.659e+06 0.00e+00 a 0 62 60 0 6 4.542 8.128 1 T 1.410e+06 0.00e+00 a 0 78 76 0 7 3.125 8.130 1 T 1.490e+06 0.00e+00 a 0 81 76 0 8 2.983 8.129 1 T 1.843e+06 0.00e+00 a 0 80 76 0 9 2.984 7.322 1 T 4.124e+05 0.00e+00 a 0 80 84 0 10 3.124 7.325 1 T 4.714e+05 0.00e+00 a 0 81 84 0 11 3.124 7.208 1 T 1.061e+06 0.00e+00 a 0 81 83 0 12 2.988 7.208 1 T 1.093e+06 0.00e+00 a 0 80 83 0 13 0.851 4.237 1 T 1.473e+06 0.00e+00 a 0 0 0 0 14 0.907 4.235 1 T 5.598e+05 0.00e+00 a 0 0 0 0 15 1.510 4.237 1 T 1.163e+06 0.00e+00 a 0 0 0 0 16 1.598 4.234 1 T 6.969e+05 0.00e+00 a 0 0 0 0 17 4.243 1.591 1 T 7.743e+05 0.00e+00 a 0 0 0 0 18 4.239 1.513 1 T 2.282e+06 0.00e+00 a 0 0 0 0 19 4.240 7.965 1 T 9.172e+05 0.00e+00 a 0 101 99 0 20 1.595 7.963 1 T 1.644e+06 0.00e+00 a 0 103 99 0 21 1.514 7.963 1 T 2.205e+06 0.00e+00 a 0 104 99 0 22 0.899 7.963 1 T 8.070e+05 0.00e+00 a 0 108 99 0 23 0.844 7.963 1 T 7.171e+05 0.00e+00 a 0 109 99 0 24 1.329 8.098 1 T 4.826e+05 0.00e+00 a 0 0 0 0 25 1.394 8.097 1 T 6.744e+05 0.00e+00 a 0 0 0 0 26 1.626 8.096 1 T 6.094e+05 0.00e+00 a 0 0 0 0 27 1.708 8.096 1 T 1.700e+06 0.00e+00 a 0 0 0 0 28 1.775 8.095 1 T 1.316e+06 0.00e+00 a 0 0 0 0 29 4.149 8.096 1 T 2.037e+06 0.00e+00 a 0 123 121 0 30 7.138 10.138 1 T 6.764e+06 0.00e+00 a 0 189 193 0 31 7.453 10.135 1 T 2.502e+06 0.00e+00 a 0 196 193 0 32 3.206 7.851 1 T 3.234e+06 0.00e+00 a 0 182 176 0 33 4.582 7.850 1 T 1.678e+06 0.00e+00 a 0 178 176 0 34 1.285 8.260 1 T 3.765e+06 0.00e+00 a 0 169 166 0 35 4.185 8.258 1 T 5.958e+06 0.00e+00 a 0 168 166 0 36 4.180 8.195 1 T 2.560e+06 0.00e+00 a 0 149 147 0 37 2.265 8.196 1 T 1.261e+06 0.00e+00 a 0 155 147 0 38 2.256 8.196 1 T 1.277e+06 0.00e+00 a 0 156 147 0 39 1.837 8.195 1 T 1.232e+06 0.00e+00 a 0 151 147 0 40 1.788 8.192 1 T 2.182e+06 0.00e+00 a 0 152 147 0 41 2.263 7.493 1 T 1.534e+06 0.00e+00 a 0 155 161 0 42 2.264 6.851 1 T 9.656e+05 0.00e+00 a 0 155 162 0 43 1.782 7.496 1 T 2.938e+05 0.00e+00 a 0 0 0 0 44 1.820 7.494 1 T 2.594e+05 0.00e+00 a 0 0 0 0 45 1.782 6.856 1 T 1.726e+05 0.00e+00 a 0 0 0 0 46 2.847 7.806 1 T 1.648e+06 0.00e+00 a 0 205 200 0 47 2.950 7.806 1 T 1.436e+06 0.00e+00 a 0 204 200 0 48 2.847 7.288 1 T 7.287e+05 0.00e+00 a 0 205 208 0 49 2.948 7.288 1 T 9.202e+05 0.00e+00 a 0 204 208 0 50 2.848 7.116 1 T 1.659e+06 0.00e+00 a 0 205 207 0 51 2.949 7.116 1 T 1.872e+06 0.00e+00 a 0 204 207 0 52 4.471 7.807 1 T 1.486e+06 0.00e+00 a 0 202 200 0 53 3.995 7.942 1 T 1.052e+06 0.00e+00 a 0 225 223 0 54 0.842 7.942 1 T 1.249e+06 0.00e+00 a 0 228 223 0 55 1.110 7.940 1 T 7.242e+05 0.00e+00 a 0 235 223 0 56 1.282 7.941 1 T 2.521e+05 0.00e+00 a 0 0 0 0 57 1.427 7.941 1 T 8.161e+05 0.00e+00 a 0 234 223 0 58 1.747 7.943 1 T 1.620e+06 0.00e+00 a 0 227 223 0 59 6.788 7.073 1 T 1.658e+07 0.00e+00 a 0 350 349 0 60 2.972 7.074 1 T 3.072e+06 0.00e+00 a 0 0 0 0 61 2.972 6.786 1 T 3.657e+05 0.00e+00 a 0 0 0 0 62 2.969 8.298 1 T 2.645e+06 0.00e+00 a 0 348 342 0 63 4.544 8.294 1 T 1.353e+06 0.00e+00 a 0 344 342 0 64 1.955 7.995 1 T 9.995e+05 0.00e+00 a 0 370 366 0 65 0.883 7.995 1 T 1.370e+06 0.00e+00 a 0 371 366 0 66 0.880 7.995 1 T 8.527e+05 0.00e+00 a 0 372 366 0 67 3.992 7.994 1 T 7.671e+05 0.00e+00 a 0 368 366 0 68 6.922 7.616 1 T 1.674e+07 0.00e+00 a 0 399 398 0 69 6.854 7.494 1 T 2.128e+07 0.00e+00 a 0 162 161 0 70 2.356 8.445 1 T 5.831e+05 0.00e+00 a 0 394 384 0 71 2.068 8.445 1 T 1.361e+06 0.00e+00 a 0 388 384 0 72 1.957 8.446 1 T 2.918e+06 0.00e+00 a 0 389 384 0 73 4.309 8.444 1 T 1.574e+06 0.00e+00 a 0 386 384 0 74 4.143 4.306 1 T 3.556e+06 0.00e+00 a 0 407 405 0 75 4.143 1.184 1 T 9.896e+05 0.00e+00 a 0 407 408 0 76 4.309 1.184 1 T 1.087e+06 0.00e+00 a 0 405 408 0 77 1.184 8.281 1 T 6.416e+05 0.00e+00 a 0 408 403 0 78 4.310 8.281 1 T 5.592e+06 0.00e+00 a 0 405 403 0 79 4.143 8.281 1 T 1.445e+06 0.00e+00 a 0 407 403 0 80 4.116 8.283 1 T 1.901e+06 0.00e+00 a 0 419 417 0 81 2.059 8.282 1 T 9.809e+05 0.00e+00 a 0 421 417 0 82 0.928 8.282 1 T 7.461e+05 0.00e+00 a 0 432 417 0 83 4.160 8.062 1 T 8.636e+04 0.00e+00 a 0 437 435 0 84 6.886 7.547 1 T 4.415e+07 0.00e+00 a 0 271 270 0 85 2.649 8.373 1 T 1.393e+06 0.00e+00 a 0 265 260 0 86 2.752 8.373 1 T 1.040e+06 0.00e+00 a 0 264 260 0 87 4.624 8.372 1 T 2.209e+06 0.00e+00 a 0 262 260 0 88 2.646 7.545 1 T 1.610e+06 0.00e+00 a 0 265 270 0 89 2.754 7.545 1 T 1.184e+06 0.00e+00 a 0 264 270 0 90 2.646 6.881 1 T 7.131e+05 0.00e+00 a 0 265 271 0 91 2.754 6.881 1 T 5.377e+05 0.00e+00 a 0 264 271 0 92 0.923 8.193 1 T 1.663e+06 0.00e+00 a 0 46 31 0 93 2.064 8.195 1 T 1.291e+06 0.00e+00 a 0 35 31 0 94 4.110 8.193 1 T 2.050e+06 0.00e+00 a 0 33 31 0 95 2.003 8.470 1 T 1.209e+06 0.00e+00 a 0 17 12 0 96 2.065 8.473 1 T 9.355e+05 0.00e+00 a 0 16 12 0 97 2.512 8.472 1 T 2.362e+05 0.00e+00 a 0 21 12 0 98 2.593 8.470 1 T 2.618e+05 0.00e+00 a 0 20 12 0 99 4.496 8.472 1 T 6.727e+05 0.00e+00 a 0 14 12 0 100 4.238 8.297 1 T 1.759e+06 0.00e+00 a 0 4 2 0 101 1.343 8.295 1 T 2.113e+06 0.00e+00 a 0 5 2 0 102 4.253 8.321 1 T 2.546e+06 0.00e+00 a 0 309 307 0 103 2.294 8.320 1 T 1.136e+06 0.00e+00 a 0 317 307 0 104 2.035 8.321 1 T 1.606e+06 0.00e+00 a 0 311 307 0 105 1.928 8.320 1 T 2.329e+06 0.00e+00 a 0 312 307 0 106 6.867 7.547 1 T 3.571e+07 0.00e+00 a 0 322 321 0 107 2.293 7.545 1 T 9.204e+05 0.00e+00 a 0 317 321 0 108 2.293 6.870 1 T 5.872e+05 0.00e+00 a 0 317 322 0 109 2.115 8.529 1 T 4.905e+05 0.00e+00 a 0 68 60 0 110 2.065 8.528 1 T 7.899e+05 0.00e+00 a 0 69 60 0 111 1.867 8.529 1 T 1.376e+06 0.00e+00 a 0 66 60 0 112 4.225 8.456 1 T 5.383e+06 0.00e+00 a 0 293 291 0 113 2.261 8.458 1 T 1.083e+06 0.00e+00 a 0 0 0 0 114 2.055 8.457 1 T 2.277e+06 0.00e+00 a 0 296 291 0 115 1.950 8.458 1 T 2.579e+06 0.00e+00 a 0 295 291 0 117 4.576 10.139 1 T 2.818e+05 0.00e+00 a 0 178 193 0 119 8.374 8.527 1 T 4.875e+05 0.00e+00 a 0 0 0 0 120 8.126 8.527 1 T 1.029e+06 0.00e+00 a 0 0 0 0 121 8.195 8.473 1 T 4.590e+05 0.00e+00 a 0 0 0 0 122 8.196 8.372 1 T 7.191e+05 0.00e+00 a 0 0 0 0 123 8.309 8.407 1 T 1.788e+06 0.00e+00 a 0 0 0 0 124 8.292 8.447 1 T 6.519e+05 0.00e+00 a 0 0 0 0 125 8.319 8.457 1 T 1.275e+06 0.00e+00 a 0 0 0 0 126 7.991 8.447 1 T 5.620e+05 0.00e+00 a 0 0 0 0 127 7.944 8.405 1 T 9.944e+05 0.00e+00 a 0 0 0 0 128 7.848 8.259 1 T 1.095e+06 0.00e+00 a 0 0 0 0 129 7.996 8.295 1 T 8.153e+05 0.00e+00 a 0 0 0 0 130 8.105 8.194 1 T 1.191e+06 0.00e+00 a 0 0 0 0 131 8.090 8.194 1 T 9.760e+05 0.00e+00 a 0 0 0 0 132 7.966 8.129 1 T 1.349e+06 0.00e+00 a 0 0 0 0 133 7.965 8.095 1 T 1.075e+06 0.00e+00 a 0 0 0 0 134 7.811 7.942 1 T 7.542e+05 0.00e+00 a 0 0 0 0 135 7.542 8.402 1 T 2.625e+05 0.00e+00 a 0 0 0 0 136 7.543 8.371 1 T 3.242e+05 0.00e+00 a 0 0 0 0 137 7.527 7.850 1 T 4.015e+05 0.00e+00 a 0 0 0 0 138 7.527 7.805 1 T 3.003e+05 0.00e+00 a 0 0 0 0 139 7.109 8.404 1 T 2.845e+05 0.00e+00 a 0 0 0 0 140 7.080 8.296 1 T 5.003e+05 0.00e+00 a 0 0 0 0 141 7.209 8.129 1 T 5.618e+05 0.00e+00 a 0 0 0 0 142 7.210 7.962 1 T 2.949e+05 0.00e+00 a 0 0 0 0 143 7.120 7.941 1 T 4.484e+05 0.00e+00 a 0 0 0 0 144 7.077 7.994 1 T 2.128e+05 0.00e+00 a 0 0 0 0 145 7.133 7.850 1 T 8.237e+05 0.00e+00 a 0 0 0 0 146 7.122 7.807 1 T 9.750e+05 0.00e+00 a 0 0 0 0 147 3.204 10.136 1 T 6.722e+05 0.00e+00 a 0 182 193 0 148 2.259 10.137 1 T 4.172e+05 0.00e+00 a 0 0 0 0 149 1.834 10.138 1 T 2.469e+05 0.00e+00 a 0 151 193 0 150 1.778 10.138 1 T 2.589e+05 0.00e+00 a 0 152 193 0 151 1.283 10.138 1 T 3.070e+05 0.00e+00 a 0 169 193 0 152 3.783 8.529 1 T 3.999e+05 0.00e+00 a 0 0 0 0 153 3.869 8.527 1 T 5.336e+05 0.00e+00 a 0 0 0 0 154 3.991 8.446 1 T 4.352e+06 0.00e+00 a 0 0 0 0 155 3.994 8.402 1 T 5.178e+06 0.00e+00 a 0 0 0 0 156 4.385 8.527 1 T 2.542e+06 0.00e+00 a 0 0 0 0 157 4.635 8.457 1 T 3.712e+05 0.00e+00 a 0 0 0 0 158 4.624 8.406 1 T 3.299e+06 0.00e+00 a 0 0 0 0 159 4.464 8.403 1 T 3.270e+05 0.00e+00 a 0 0 0 0 160 4.487 8.372 1 T 3.154e+05 0.00e+00 a 0 0 0 0 161 4.625 8.323 1 T 2.587e+05 0.00e+00 a 0 0 0 0 162 4.496 8.196 1 T 1.572e+06 0.00e+00 a 0 0 0 0 163 4.384 8.127 1 T 2.905e+05 0.00e+00 a 0 0 0 0 164 4.465 7.943 1 T 2.954e+06 0.00e+00 a 0 0 0 0 165 4.542 7.993 1 T 3.101e+06 0.00e+00 a 0 0 0 0 166 4.544 7.965 1 T 2.488e+06 0.00e+00 a 0 0 0 0 167 4.578 7.805 1 T 3.090e+06 0.00e+00 a 0 0 0 0 168 4.466 7.525 1 T 2.122e+05 0.00e+00 a 0 0 0 0 169 4.581 7.526 1 T 4.008e+05 0.00e+00 a 0 0 0 0 170 4.189 7.848 1 T 3.385e+06 0.00e+00 a 0 0 0 0 171 4.184 7.804 1 T 6.059e+05 0.00e+00 a 0 0 0 0 172 4.174 7.525 1 T 1.928e+05 0.00e+00 a 0 0 0 0 173 4.235 8.095 1 T 2.793e+06 0.00e+00 a 0 0 0 0 174 4.156 8.129 1 T 2.340e+06 0.00e+00 a 0 0 0 0 175 4.138 8.372 1 T 4.668e+06 0.00e+00 a 0 0 0 0 176 4.210 8.321 1 T 3.942e+06 0.00e+00 a 0 0 0 0 177 4.194 8.295 1 T 4.660e+06 0.00e+00 a 0 0 0 0 178 4.247 8.474 1 T 2.083e+06 0.00e+00 a 0 0 0 0 179 3.200 8.261 1 T 2.846e+05 0.00e+00 a 0 0 0 0 180 2.951 8.407 1 T 3.595e+05 0.00e+00 a 0 0 0 0 181 2.758 8.407 1 T 7.257e+05 0.00e+00 a 0 0 0 0 182 2.648 8.403 1 T 8.004e+05 0.00e+00 a 0 0 0 0 183 2.968 7.995 1 T 5.796e+05 0.00e+00 a 0 0 0 0 184 2.846 7.941 1 T 5.916e+05 0.00e+00 a 0 0 0 0 185 2.948 7.942 1 T 6.099e+05 0.00e+00 a 0 0 0 0 186 2.984 7.961 1 T 7.428e+05 0.00e+00 a 0 0 0 0 187 3.125 7.963 1 T 7.009e+05 0.00e+00 a 0 0 0 0 188 3.193 7.942 1 T 2.064e+05 0.00e+00 a 0 0 0 0 190 7.136 10.137 1 T 8.688e+05 0.00e+00 a 0 0 0 0 191 2.352 8.283 1 T 2.439e+05 0.00e+00 a 0 0 0 0 192 2.261 8.258 1 T 6.923e+05 0.00e+00 a 0 0 0 0 193 2.249 8.373 1 T 7.553e+05 0.00e+00 a 0 0 0 0 194 2.056 8.372 1 T 1.208e+06 0.00e+00 a 0 0 0 0 195 2.007 8.372 1 T 1.090e+06 0.00e+00 a 0 0 0 0 196 1.910 8.372 1 T 1.151e+06 0.00e+00 a 0 0 0 0 197 1.741 8.403 1 T 9.611e+05 0.00e+00 a 0 0 0 0 198 1.790 8.259 1 T 8.994e+05 0.00e+00 a 0 0 0 0 199 1.836 8.258 1 T 9.811e+05 0.00e+00 a 0 0 0 0 200 1.997 8.295 1 T 2.581e+06 0.00e+00 a 0 0 0 0 201 1.920 8.294 1 T 1.163e+06 0.00e+00 a 0 0 0 0 202 2.008 8.194 1 T 4.275e+05 0.00e+00 a 0 0 0 0 203 2.062 8.129 1 T 4.246e+05 0.00e+00 a 0 0 0 0 204 1.874 8.129 1 T 7.078e+05 0.00e+00 a 0 0 0 0 205 2.054 8.062 1 T 1.827e+05 0.00e+00 a 0 0 0 0 206 2.264 8.096 1 T 2.546e+05 0.00e+00 a 0 0 0 0 207 2.259 7.941 1 T 2.267e+05 0.00e+00 a 0 0 0 0 208 2.261 7.850 1 T 2.757e+05 0.00e+00 a 0 0 0 0 209 1.918 7.945 1 T 1.868e+05 0.00e+00 a 0 0 0 0 210 1.839 7.848 1 T 2.640e+05 0.00e+00 a 0 0 0 0 211 1.778 7.851 1 T 2.627e+05 0.00e+00 a 0 0 0 0 212 1.763 7.806 1 T 2.179e+05 0.00e+00 a 0 0 0 0 213 1.612 8.195 1 T 3.012e+05 0.00e+00 a 0 0 0 0 214 1.513 8.195 1 T 2.277e+05 0.00e+00 a 0 0 0 0 215 1.513 8.126 1 T 3.419e+05 0.00e+00 a 0 0 0 0 216 1.604 8.127 1 T 2.426e+05 0.00e+00 a 0 0 0 0 217 1.601 8.096 1 T 7.871e+05 0.00e+00 a 0 0 0 0 218 1.513 8.095 1 T 8.118e+05 0.00e+00 a 0 0 0 0 219 1.425 8.402 1 T 3.248e+05 0.00e+00 a 0 0 0 0 220 1.340 8.472 1 T 5.895e+05 0.00e+00 a 0 0 0 0 221 1.294 8.195 1 T 4.516e+05 0.00e+00 a 0 0 0 0 222 1.356 8.196 1 T 2.827e+05 0.00e+00 a 0 0 0 0 223 1.110 8.404 1 T 2.696e+05 0.00e+00 a 0 0 0 0 224 1.283 7.805 1 T 4.647e+05 0.00e+00 a 0 0 0 0 225 1.282 7.852 1 T 1.713e+06 0.00e+00 a 0 0 0 0 226 0.841 7.850 1 T 3.330e+05 0.00e+00 a 0 0 0 0 227 0.842 7.805 1 T 3.689e+05 0.00e+00 a 0 0 0 0 228 0.926 8.061 1 T 4.397e+05 0.00e+00 a 0 0 0 0 229 0.842 8.097 1 T 5.025e+05 0.00e+00 a 0 0 0 0 230 0.904 8.095 1 T 4.936e+05 0.00e+00 a 0 0 0 0 231 0.919 8.129 1 T 4.922e+05 0.00e+00 a 0 0 0 0 232 0.847 8.130 1 T 3.031e+05 0.00e+00 a 0 0 0 0 233 0.844 8.195 1 T 3.392e+05 0.00e+00 a 0 0 0 0 234 0.843 8.260 1 T 4.106e+05 0.00e+00 a 0 0 0 0 235 0.868 8.295 1 T 5.150e+05 0.00e+00 a 0 0 0 0 236 0.843 8.372 1 T 7.459e+05 0.00e+00 a 0 0 0 0 237 0.920 8.372 1 T 1.262e+06 0.00e+00 a 0 0 0 0 238 0.842 8.405 1 T 1.959e+06 0.00e+00 a 0 0 0 0 239 0.919 8.472 1 T 3.499e+05 0.00e+00 a 0 0 0 0 240 0.867 8.449 1 T 1.196e+06 0.00e+00 a 0 0 0 0 241 0.917 8.527 1 T 4.082e+05 0.00e+00 a 0 0 0 0 242 0.844 7.525 1 T 2.090e+05 0.00e+00 a 0 0 0 0 243 0.910 7.525 1 T 1.224e+05 0.00e+00 a 0 0 0 0 244 0.845 7.449 1 T 2.008e+05 0.00e+00 a 0 0 0 0 245 0.907 7.447 1 T 1.806e+05 0.00e+00 a 0 0 0 0 246 0.845 7.323 1 T 5.722e+05 0.00e+00 a 0 0 0 0 247 0.912 7.323 1 T 5.544e+05 0.00e+00 a 0 0 0 0 248 0.841 7.287 1 T 1.596e+06 0.00e+00 a 0 0 0 0 249 0.911 7.284 1 T 9.964e+05 0.00e+00 a 0 0 0 0 250 0.844 7.208 1 T 1.321e+06 0.00e+00 a 0 0 0 0 251 0.912 7.207 1 T 1.286e+06 0.00e+00 a 0 0 0 0 252 0.841 7.121 1 T 1.402e+06 0.00e+00 a 0 0 0 0 253 0.914 7.125 1 T 7.959e+05 0.00e+00 a 0 0 0 0 254 1.106 7.116 1 T 2.348e+05 0.00e+00 a 0 0 0 0 255 0.881 7.078 1 T 2.659e+05 0.00e+00 a 0 0 0 0 256 0.894 6.787 1 T 1.525e+05 0.00e+00 a 0 0 0 0 257 1.283 7.130 1 T 9.136e+05 0.00e+00 a 0 0 0 0 258 1.286 7.211 1 T 4.175e+05 0.00e+00 a 0 0 0 0 259 1.288 7.290 1 T 7.115e+05 0.00e+00 a 0 0 0 0 260 1.286 7.323 1 T 2.240e+05 0.00e+00 a 0 0 0 0 261 1.288 7.524 1 T 2.561e+05 0.00e+00 a 0 0 0 0 262 1.421 7.122 1 T 3.402e+05 0.00e+00 a 0 0 0 0 263 1.509 7.132 1 T 2.902e+05 0.00e+00 a 0 0 0 0 264 1.613 7.127 1 T 2.584e+05 0.00e+00 a 0 0 0 0 265 1.607 7.210 1 T 2.832e+05 0.00e+00 a 0 0 0 0 266 1.513 7.208 1 T 5.158e+05 0.00e+00 a 0 0 0 0 267 1.514 7.325 1 T 2.675e+05 0.00e+00 a 0 0 0 0 268 1.511 7.289 1 T 3.245e+05 0.00e+00 a 0 0 0 0 269 1.610 7.288 1 T 3.797e+05 0.00e+00 a 0 0 0 0 270 2.067 7.285 1 T 5.056e+05 0.00e+00 a 0 0 0 0 271 2.001 7.286 1 T 4.310e+05 0.00e+00 a 0 0 0 0 272 1.921 7.290 1 T 4.097e+05 0.00e+00 a 0 0 0 0 273 1.919 7.545 1 T 3.964e+05 0.00e+00 a 0 0 0 0 274 2.037 7.548 1 T 2.795e+05 0.00e+00 a 0 0 0 0 275 2.068 7.208 1 T 6.064e+05 0.00e+00 a 0 0 0 0 276 2.019 7.209 1 T 3.349e+05 0.00e+00 a 0 0 0 0 277 1.889 7.208 1 T 2.868e+05 0.00e+00 a 0 0 0 0 278 1.772 7.210 1 T 2.709e+05 0.00e+00 a 0 0 0 0 279 1.771 7.130 1 T 4.392e+05 0.00e+00 a 0 0 0 0 280 1.923 7.126 1 T 3.598e+05 0.00e+00 a 0 0 0 0 281 2.011 7.128 1 T 3.839e+05 0.00e+00 a 0 0 0 0 282 2.059 7.129 1 T 4.231e+05 0.00e+00 a 0 0 0 0 283 2.050 7.076 1 T 1.444e+05 0.00e+00 a 0 0 0 0 284 1.927 7.077 1 T 1.922e+05 0.00e+00 a 0 0 0 0 285 1.926 6.879 1 T 3.014e+05 0.00e+00 a 0 0 0 0 286 2.054 6.787 1 T 1.154e+05 0.00e+00 a 0 0 0 0 287 1.942 6.788 1 T 2.297e+05 0.00e+00 a 0 0 0 0 288 2.254 7.292 1 T 6.302e+05 0.00e+00 a 0 0 0 0 289 2.262 7.123 1 T 7.301e+05 0.00e+00 a 0 0 0 0 290 2.262 7.211 1 T 3.969e+05 0.00e+00 a 0 0 0 0 291 3.207 7.294 1 T 2.346e+05 0.00e+00 a 0 0 0 0 292 3.125 7.288 1 T 3.250e+05 0.00e+00 a 0 0 0 0 293 3.199 7.210 1 T 2.919e+05 0.00e+00 a 0 0 0 0 294 3.202 7.117 1 T 7.512e+05 0.00e+00 a 0 0 0 0 296 3.995 7.120 1 T 3.980e+05 0.00e+00 a 0 0 0 0 297 4.175 7.130 1 T 8.813e+05 0.00e+00 a 0 0 0 0 298 4.177 7.112 1 T 7.601e+05 0.00e+00 a 0 0 0 0 299 4.471 7.115 1 T 1.360e+06 0.00e+00 a 0 0 0 0 300 4.575 7.133 1 T 2.178e+06 0.00e+00 a 0 178 189 0 301 4.541 7.075 1 T 1.203e+06 0.00e+00 a 0 0 0 0 302 4.213 7.076 1 T 1.897e+05 0.00e+00 a 0 0 0 0 303 4.140 7.210 1 T 4.067e+05 0.00e+00 a 0 0 0 0 304 4.238 7.209 1 T 4.117e+05 0.00e+00 a 0 0 0 0 305 4.543 7.207 1 T 1.416e+06 0.00e+00 a 0 0 0 0 306 4.545 7.326 1 T 4.448e+05 0.00e+00 a 0 0 0 0 307 4.472 7.292 1 T 5.733e+05 0.00e+00 a 0 0 0 0 308 4.224 7.287 1 T 5.329e+05 0.00e+00 a 0 0 0 0 309 4.166 7.286 1 T 7.391e+05 0.00e+00 a 0 0 0 0 310 4.160 7.319 1 T 4.313e+05 0.00e+00 a 0 0 0 0 311 4.215 7.321 1 T 2.518e+05 0.00e+00 a 0 0 0 0 312 4.468 7.849 1 T 2.531e+05 0.00e+00 a 0 0 0 0 313 4.386 7.963 1 T 2.195e+05 0.00e+00 a 0 0 0 0 314 4.543 6.790 1 T 3.211e+05 0.00e+00 a 0 0 0 0 315 4.207 6.787 1 T 8.240e+04 0.00e+00 a 0 0 0 0 316 4.624 4.234 1 T 2.632e+05 0.00e+00 a 0 0 0 0 318 3.998 2.249 1 T 2.557e+05 0.00e+00 a 0 0 0 0 319 3.992 1.961 1 T 6.172e+05 0.00e+00 a 0 0 0 0 320 3.995 1.747 1 T 8.313e+05 0.00e+00 a 0 0 0 0 321 4.500 2.519 1 T 4.543e+05 0.00e+00 a 0 0 0 0 322 4.497 2.589 1 T 3.086e+05 0.00e+00 a 0 0 0 0 323 4.630 2.641 1 T 1.092e+06 0.00e+00 a 0 0 0 0 324 4.627 2.760 1 T 3.768e+05 0.00e+00 a 0 0 0 0 325 4.469 2.841 1 T 1.322e+06 0.00e+00 a 0 0 0 0 326 4.469 3.203 1 T 3.408e+05 0.00e+00 a 0 0 0 0 327 4.175 3.204 1 T 8.066e+05 0.00e+00 a 0 0 0 0 328 4.118 3.112 1 T 2.848e+05 0.00e+00 a 0 0 0 0 329 3.992 2.954 1 T 2.071e+05 0.00e+00 a 0 0 0 0 330 4.157 2.977 1 T 3.575e+05 0.00e+00 a 0 0 0 0 331 4.149 2.917 1 T 3.191e+05 0.00e+00 a 0 0 0 0 332 4.467 2.949 1 T 1.104e+06 0.00e+00 a 0 0 0 0 333 4.543 2.972 1 T 2.910e+06 0.00e+00 a 0 0 0 0 334 4.545 3.127 1 T 3.992e+05 0.00e+00 a 0 0 0 0 335 4.583 3.200 1 T 4.482e+06 0.00e+00 a 0 0 0 0 336 3.211 1.283 1 T 5.094e+05 0.00e+00 a 0 0 0 0 337 2.908 1.622 1 T 1.433e+06 0.00e+00 a 0 0 0 0 338 2.912 1.387 1 T 3.699e+05 0.00e+00 a 0 0 0 0 339 2.910 1.325 1 T 4.007e+05 0.00e+00 a 0 0 0 0 340 2.977 1.367 1 T -7.684e+04 0.00e+00 a 0 0 0 0 341 2.973 1.668 1 T 1.005e+06 0.00e+00 a 0 0 0 0 342 2.974 1.789 1 T 1.847e+05 0.00e+00 a 0 0 0 0 343 2.919 1.773 1 T 3.391e+05 0.00e+00 a 0 0 0 0 344 2.917 1.714 1 T 3.416e+05 0.00e+00 a 0 0 0 0 345 2.259 1.279 1 T 4.812e+05 0.00e+00 a 0 0 0 0 346 2.506 1.345 1 T 2.485e+05 0.00e+00 a 0 0 0 0 347 2.575 1.345 1 T 2.356e+05 0.00e+00 a 0 0 0 0 348 2.345 1.181 1 T 2.245e+05 0.00e+00 a 0 0 0 0 349 3.995 1.106 1 T 5.116e+05 0.00e+00 a 0 0 0 0 350 3.993 1.420 1 T 3.951e+05 0.00e+00 a 0 0 0 0 351 3.777 0.838 1 T 2.286e+05 0.00e+00 a 0 0 0 0 352 3.864 0.843 1 T 4.367e+05 0.00e+00 a 0 0 0 0 353 4.578 1.282 1 T 3.207e+05 0.00e+00 a 0 0 0 0 354 4.493 1.342 1 T 2.367e+05 0.00e+00 a 0 0 0 0 355 4.387 1.514 1 T 3.992e+05 0.00e+00 a 0 0 0 0 356 4.384 1.598 1 T 2.438e+05 0.00e+00 a 0 0 0 0 357 4.542 1.597 1 T 2.423e+05 0.00e+00 a 0 0 0 0 358 4.544 1.509 1 T 2.605e+05 0.00e+00 a 0 0 0 0 359 4.529 1.182 1 T 2.242e+05 0.00e+00 a 0 0 0 0 360 4.620 2.248 1 T 2.503e+05 0.00e+00 a 0 0 0 0 361 4.551 2.259 1 T 4.896e+05 0.00e+00 a 0 0 0 0 362 4.627 1.924 1 T 3.106e+05 0.00e+00 a 0 0 0 0 363 4.544 1.908 1 T 2.698e+05 0.00e+00 a 0 0 0 0 364 4.544 1.844 1 T 2.301e+05 0.00e+00 a 0 0 0 0 366 0.909 10.136 1 T 3.120e+05 0.00e+00 a 0 0 0 0 367 1.773 7.289 1 T 2.814e+05 0.00e+00 a 0 0 0 0 368 1.838 7.289 1 T 2.999e+05 0.00e+00 a 0 0 0 0 369 0.849 6.863 1 T 1.610e+05 0.00e+00 a 0 0 0 0 370 2.982 4.533 1 T 8.087e+05 0.00e+00 a 0 0 0 0 371 2.947 4.460 1 T 4.390e+05 0.00e+00 a 0 0 0 0 372 2.849 4.463 1 T 4.217e+05 0.00e+00 a 0 0 0 0 373 3.123 4.521 1 T 2.925e+05 0.00e+00 a 0 0 0 0 374 3.206 4.569 1 T 4.133e+05 0.00e+00 a 0 0 0 0 375 3.200 4.181 1 T 2.230e+05 0.00e+00 a 0 0 0 0 376 3.207 4.144 1 T 2.633e+05 0.00e+00 a 0 0 0 0 377 3.113 4.105 1 T 3.113e+05 0.00e+00 a 0 0 0 0 378 2.986 4.105 1 T 2.755e+05 0.00e+00 a 0 0 0 0 379 2.960 3.991 1 T 3.109e+05 0.00e+00 a 0 0 0 0 380 3.785 4.393 1 T 1.033e+06 0.00e+00 a 0 0 0 0 381 3.873 4.394 1 T 9.147e+05 0.00e+00 a 0 0 0 0 382 3.548 3.631 1 T 9.011e+05 0.00e+00 a 0 0 0 0 383 1.923 2.969 1 T 3.111e+05 0.00e+00 a 0 0 0 0 384 2.066 2.969 1 T 2.437e+05 0.00e+00 a 0 0 0 0 385 2.261 2.943 1 T 2.462e+05 0.00e+00 a 0 0 0 0 387 1.286 3.202 1 T 6.206e+05 0.00e+00 a 0 0 0 0 389 0.843 3.202 1 T 5.170e+05 0.00e+00 a 0 0 0 0 390 0.914 3.205 1 T 2.757e+05 0.00e+00 a 0 0 0 0 391 0.920 3.112 1 T 2.942e+05 0.00e+00 a 0 0 0 0 392 0.908 2.976 1 T 3.459e+05 0.00e+00 a 0 0 0 0 393 0.868 2.973 1 T 3.467e+05 0.00e+00 a 0 0 0 0 394 0.915 3.782 1 T 4.234e+05 0.00e+00 a 0 0 0 0 395 0.914 3.867 1 T 4.544e+05 0.00e+00 a 0 0 0 0 396 0.859 3.991 1 T 4.822e+06 0.00e+00 a 0 0 0 0 397 1.113 3.992 1 T 1.109e+06 0.00e+00 a 0 0 0 0 398 1.426 3.995 1 T 9.238e+05 0.00e+00 a 0 0 0 0 399 1.745 3.986 1 T 7.522e+05 0.00e+00 a 0 0 0 0 400 2.058 3.992 1 T 3.677e+05 0.00e+00 a 0 0 0 0 401 2.248 3.992 1 T 5.692e+05 0.00e+00 a 0 0 0 0 402 1.945 3.990 1 T 1.547e+06 0.00e+00 a 0 0 0 0 403 0.929 4.107 1 T 3.980e+06 0.00e+00 a 0 0 0 0 404 0.846 4.153 1 T 7.423e+05 0.00e+00 a 0 0 0 0 405 0.846 4.180 1 T 5.566e+05 0.00e+00 a 0 0 0 0 406 0.919 4.154 1 T 6.056e+05 0.00e+00 a 0 0 0 0 407 1.515 4.158 1 T 2.618e+05 0.00e+00 a 0 0 0 0 408 0.843 2.253 1 T 8.619e+05 0.00e+00 a 0 0 0 0 409 1.287 2.264 1 T 3.968e+05 0.00e+00 a 0 0 0 0 410 1.112 1.746 1 T 8.405e+05 0.00e+00 a 0 0 0 0 411 0.843 1.742 1 T 1.825e+06 0.00e+00 a 0 0 0 0 412 1.113 1.421 1 T 2.976e+06 0.00e+00 a 0 0 0 0 413 0.842 1.279 1 T 1.164e+06 0.00e+00 a 0 0 0 0 414 0.913 1.282 1 T 4.643e+05 0.00e+00 a 0 0 0 0 415 0.913 1.346 1 T 6.309e+05 0.00e+00 a 0 0 0 0 416 0.842 1.428 1 T 2.760e+06 0.00e+00 a 0 0 0 0 417 0.846 1.507 1 T 2.742e+06 0.00e+00 a 0 0 0 0 418 0.904 1.510 1 T 3.664e+06 0.00e+00 a 0 0 0 0 419 0.840 1.586 1 T 1.088e+06 0.00e+00 a 0 0 0 0 420 0.909 1.588 1 T 1.122e+06 0.00e+00 a 0 0 0 0 421 0.839 1.110 1 T 4.374e+06 0.00e+00 a 0 0 0 0 422 7.208 7.447 1 T 3.158e+06 0.00e+00 a 0 197 196 0 423 7.131 7.529 1 T 3.643e+06 0.00e+00 a 0 194 190 0 437 3.786 8.128 1 T 1.826e+05 0.00e+00 a 0 0 0 0 438 3.871 8.129 1 T 2.179e+05 0.00e+00 a 0 0 0 0 439 3.991 8.281 1 T 1.786e+05 0.00e+00 a 0 0 0 0 440 3.993 7.806 1 T 1.799e+05 0.00e+00 a 0 0 0 0 447 7.965 8.192 1 T 1.938e+05 0.00e+00 a 0 0 0 0 449 4.380 7.209 1 T 1.535e+05 0.00e+00 a 0 0 0 0 450 4.315 6.785 1 T 1.372e+05 0.00e+00 a 0 0 0 0 457 3.872 8.194 1 T 8.027e+04 0.00e+00 a 0 0 0 0 458 3.783 8.194 1 T 8.709e+04 0.00e+00 a 0 0 0 0 459 3.785 7.963 1 T 1.199e+05 0.00e+00 a 0 0 0 0 460 3.870 7.963 1 T 9.056e+04 0.00e+00 a 0 0 0 0 476 0.911 7.849 1 T 1.663e+05 0.00e+00 a 0 0 0 0 477 0.909 7.806 1 T 1.373e+05 0.00e+00 a 0 0 0 0 488 1.320 2.905 1 T 4.185e+05 0.00e+00 a 0 0 0 0 489 1.401 2.910 1 T 5.802e+05 0.00e+00 a 0 0 0 0 491 0.841 2.854 1 T 2.104e+05 0.00e+00 a 0 0 0 0 492 0.846 2.902 1 T 1.371e+05 0.00e+00 a 0 0 0 0 493 0.915 2.902 1 T 1.029e+05 0.00e+00 a 0 0 0 0 494 0.843 2.937 1 T 2.696e+05 0.00e+00 a 0 0 0 0 496 3.203 7.805 1 T 1.507e+06 0.00e+00 a 0 0 0 0 498 0.840 10.137 1 T 6.090e+05 0.00e+00 a 0 0 0 0 ; loop_ _Spectral_dim.ID _Spectral_dim.Axis_code _Spectral_dim.Spectrometer_frequency _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Under_sampling_type _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Value_first_point _Spectral_dim.Absolute_peak_positions _Spectral_dim.Acquisition _Spectral_dim.Center_frequency_offset _Spectral_dim.Encoding_code _Spectral_dim.Encoded_reduced_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 2 . . H 1 H 2 aliased 11.98 ppm . . . 4.69 . . 30281 1 stop_ save_