data_20051 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 20051 _Entry.Title ; Biological and structural study of Obestatin and its analogues Structural importance of Obestatin and its biology ; _Entry.Type 'small molecule structure' _Entry.Version_type original _Entry.Submission_date 2008-10-21 _Entry.Accession_date 2008-10-21 _Entry.Last_release_date 2011-06-02 _Entry.Original_release_date 2011-06-02 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.0.16 _Entry.Original_NMR_STAR_version 3.0.8.111 _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 Anusha Subasinghage . P. . . 20051 2 Chandralal Hewage . M. . . 20051 3 Peter Flatt . R. . . 20051 4 Brian Green . D. . . 20051 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID . 'not applicable' 'not applicable' . 20051 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID Helix . 20051 'Molecular modelling' . 20051 NMR . 20051 Obesity . 20051 Obestatin . 20051 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 20051 spectral_peak_list 1 20051 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 137 20051 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2011-06-02 2008-10-21 original author . 20051 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 20051 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 20553778 _Citation.Full_citation . _Citation.Title ; Metabolic and structural properties of human obestatin {1-23} and two fragment peptides. ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Peptides _Citation.Journal_name_full Peptides _Citation.Journal_volume 31 _Citation.Journal_issue 9 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _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 1697 _Citation.Page_last 1705 _Citation.Year 2010 _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 Anusha Subasinghage . P. . . 20051 1 2 Brian Green . D. . . 20051 1 3 Peter Flatt . R. . . 20051 1 4 Nigel Irwin . . . . 20051 1 5 Chandralal Hewage . M. . . 20051 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 20051 _Assembly.ID 1 _Assembly.Name 'Human Obestatin' _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 'Human Obestatin' 1 $Human_Obestatin A . yes native no no . . . 20051 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'affect on islet hormane secretions' 20051 1 'reduces food intake' 20051 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Human_Obestatin _Entity.Sf_category entity _Entity.Sf_framecode Human_Obestatin _Entity.Entry_ID 20051 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name Human_Obestatin _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; FNAPFDVGIKLSGVQYQQHS QAL ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 23 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 2547.9 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-25 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no DBJ BAA89371 . 'ghrelin precursor [Homo sapiens]' . . . . . 100.00 117 100.00 100.00 4.34e-06 . . . . 20051 1 2 no DBJ BAB19045 . 'preproghrelin-27 [Homo sapiens]' . . . . . 100.00 116 100.00 100.00 2.81e-06 . . . . 20051 1 3 no DBJ BAG16755 . 'preproghrelin [Pongo pygmaeus]' . . . . . 100.00 117 100.00 100.00 3.74e-06 . . . . 20051 1 4 no DBJ BAG16756 . 'preproghrelin [Hylobates lar]' . . . . . 100.00 117 100.00 100.00 1.38e-06 . . . . 20051 1 5 no DBJ BAG16757 . 'preproghrelin [Macaca fuscata]' . . . . . 100.00 117 100.00 100.00 1.45e-06 . . . . 20051 1 6 no EMBL CAB65733 . 'Hm46 protein [Homo sapiens]' . . . . . 100.00 117 100.00 100.00 4.34e-06 . . . . 20051 1 7 no GB AAG10300 . 'growth hormone secretagogue precursor [Homo sapiens]' . . . . . 100.00 117 100.00 100.00 4.34e-06 . . . . 20051 1 8 no GB AAH25791 . 'Ghrelin/obestatin prepropeptide [Homo sapiens]' . . . . . 100.00 117 100.00 100.00 4.13e-06 . . . . 20051 1 9 no GB AAQ74381 . 'ghrelin [Macaca mulatta]' . . . . . 100.00 117 100.00 100.00 7.13e-06 . . . . 20051 1 10 no GB AAQ74837 . 'ghrelin precursor [Macaca mulatta]' . . . . . 100.00 117 100.00 100.00 7.13e-06 . . . . 20051 1 11 no GB AAQ89412 . 'ghrelin [Homo sapiens]' . . . . . 100.00 117 100.00 100.00 4.34e-06 . . . . 20051 1 12 no REF NP_001028075 . 'appetite-regulating hormone precursor [Macaca mulatta]' . . . . . 100.00 117 100.00 100.00 7.13e-06 . . . . 20051 1 13 no REF NP_001128413 . 'appetite-regulating hormone isoform 2 preproprotein [Homo sapiens]' . . . . . 100.00 116 100.00 100.00 2.81e-06 . . . . 20051 1 14 no REF NP_001128416 . 'appetite-regulating hormone isoform 3 [Homo sapiens]' . . . . . 100.00 105 100.00 100.00 2.27e-06 . . . . 20051 1 15 no REF NP_001128417 . 'appetite-regulating hormone isoform 4 [Homo sapiens]' . . . . . 100.00 104 100.00 100.00 1.41e-06 . . . . 20051 1 16 no REF NP_001128418 . 'appetite-regulating hormone isoform 5 [Homo sapiens]' . . . . . 100.00 66 100.00 100.00 8.80e-07 . . . . 20051 1 17 no SP A0MLS4 . ; RecName: Full=Appetite-regulating hormone; AltName: Full=Growth hormone secretagogue; AltName: Full=Growth hormone-releasing pe ; . . . . . 100.00 117 100.00 100.00 7.13e-06 . . . . 20051 1 18 no SP Q9UBU3 . ; RecName: Full=Appetite-regulating hormone; AltName: Full=Growth hormone secretagogue; AltName: Full=Growth hormone-releasing pe ; . . . . . 100.00 117 100.00 100.00 4.34e-06 . . . . 20051 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 . PHE . 20051 1 2 . ASN . 20051 1 3 . ALA . 20051 1 4 . PRO . 20051 1 5 . PHE . 20051 1 6 . ASP . 20051 1 7 . VAL . 20051 1 8 . GLY . 20051 1 9 . ILE . 20051 1 10 . LYS . 20051 1 11 . LEU . 20051 1 12 . SER . 20051 1 13 . GLY . 20051 1 14 . VAL . 20051 1 15 . GLN . 20051 1 16 . TYR . 20051 1 17 . GLN . 20051 1 18 . GLN . 20051 1 19 . HIS . 20051 1 20 . SER . 20051 1 21 . GLN . 20051 1 22 . ALA . 20051 1 23 . LEU . 20051 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 . PHE 1 1 20051 1 . ASN 2 2 20051 1 . ALA 3 3 20051 1 . PRO 4 4 20051 1 . PHE 5 5 20051 1 . ASP 6 6 20051 1 . VAL 7 7 20051 1 . GLY 8 8 20051 1 . ILE 9 9 20051 1 . LYS 10 10 20051 1 . LEU 11 11 20051 1 . SER 12 12 20051 1 . GLY 13 13 20051 1 . VAL 14 14 20051 1 . GLN 15 15 20051 1 . TYR 16 16 20051 1 . GLN 17 17 20051 1 . GLN 18 18 20051 1 . HIS 19 19 20051 1 . SER 20 20 20051 1 . GLN 21 21 20051 1 . ALA 22 22 20051 1 . LEU 23 23 20051 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 20051 _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 $Human_Obestatin . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 20051 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 20051 _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 $Human_Obestatin . 'recombinant technology' . . . . . . . . . . . . . . . . 20051 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 20051 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details 'The added TSP used as reference material at 0.00ppm' _Sample.Aggregate_sample_number . _Sample.Solvent_system trifluoroethanol/water _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 'Human Obestatin' 'natural abundance' . . 1 $Human_Obestatin . . 1.5 . . mM . . . . 20051 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 20051 _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 pH 3.2 . pH 20051 1 pressure 1 . atm 20051 1 temperature 298 . K 20051 1 stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Software.Sf_category software _Software.Sf_framecode CYANA _Software.Entry_ID 20051 _Software.ID 2 _Software.Type . _Software.Name CYANA _Software.Version 2.0 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 20051 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 20051 2 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 20051 _Software.ID 3 _Software.Type . _Software.Name SPARKY _Software.Version 3.110 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 20051 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'peak picking' 20051 3 stop_ save_ save_SYBYL _Software.Sf_category software _Software.Sf_framecode SYBYL _Software.Entry_ID 20051 _Software.ID 4 _Software.Type . _Software.Name SYBYL _Software.Version 6.8.1 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Tripos . . 20051 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 20051 4 stop_ save_ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 20051 _Software.ID 1 _Software.Type . _Software.Name TOPSPIN _Software.Version 1.3 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 20051 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 20051 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 20051 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 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 20051 _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 spectrometer_1 Bruker DRX . 500 . . . 20051 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 20051 _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 $spectrometer_1 . . . . . . . . . . . . . . . . 20051 1 2 '2D DQF-COSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 20051 1 3 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 20051 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 20051 _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 H 1 TSP 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 20051 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_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 20051 _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 $chemical_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 3 '2D 1H-1H NOESY' . . . 20051 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 PHE HA H 1 4.285 0.004 . . . . . . . 1 PHE HA . 20051 1 2 . 1 1 1 1 PHE HB2 H 1 3.247 0.002 . . . . . . . 1 PHE QB . 20051 1 3 . 1 1 1 1 PHE HB3 H 1 3.247 0.002 . . . . . . . 1 PHE QB . 20051 1 4 . 1 1 2 2 ASN H H 1 8.505 0.002 . . . . . . . 2 ASN H . 20051 1 5 . 1 1 2 2 ASN HB2 H 1 2.794 0.001 . . . . . . . 2 ASN HB2 . 20051 1 6 . 1 1 2 2 ASN HB3 H 1 2.678 0.001 . . . . . . . 2 ASN HB3 . 20051 1 7 . 1 1 3 3 ALA H H 1 8.149 0.002 . . . . . . . 3 ALA H . 20051 1 8 . 1 1 3 3 ALA HA H 1 4.502 0.000 . . . . . . . 3 ALA HA . 20051 1 9 . 1 1 3 3 ALA HB1 H 1 1.319 0.001 . . . . . . . 3 ALA QB . 20051 1 10 . 1 1 3 3 ALA HB2 H 1 1.319 0.001 . . . . . . . 3 ALA QB . 20051 1 11 . 1 1 3 3 ALA HB3 H 1 1.319 0.001 . . . . . . . 3 ALA QB . 20051 1 12 . 1 1 4 4 PRO HA H 1 4.433 0.002 . . . . . . . 4 PRO HA . 20051 1 13 . 1 1 4 4 PRO HB2 H 1 2.308 0.004 . . . . . . . 4 PRO QB . 20051 1 14 . 1 1 4 4 PRO HB3 H 1 2.308 0.004 . . . . . . . 4 PRO QB . 20051 1 15 . 1 1 4 4 PRO HD2 H 1 3.789 0.001 . . . . . . . 4 PRO HD2 . 20051 1 16 . 1 1 4 4 PRO HD3 H 1 3.599 0.003 . . . . . . . 4 PRO HD3 . 20051 1 17 . 1 1 4 4 PRO HG2 H 1 2.057 0.003 . . . . . . . 4 PRO HG2 . 20051 1 18 . 1 1 4 4 PRO HG3 H 1 1.976 0.004 . . . . . . . 4 PRO HG3 . 20051 1 19 . 1 1 5 5 PHE H H 1 7.715 0.002 . . . . . . . 5 PHE H . 20051 1 20 . 1 1 5 5 PHE HA H 1 4.512 0.003 . . . . . . . 5 PHE HA . 20051 1 21 . 1 1 5 5 PHE HB2 H 1 3.165 0.008 . . . . . . . 5 PHE QB . 20051 1 22 . 1 1 5 5 PHE HB3 H 1 3.165 0.008 . . . . . . . 5 PHE QB . 20051 1 23 . 1 1 5 5 PHE HD1 H 1 7.253 0.002 . . . . . . . 5 PHE QD . 20051 1 24 . 1 1 5 5 PHE HD2 H 1 7.253 0.002 . . . . . . . 5 PHE QD . 20051 1 25 . 1 1 6 6 ASP H H 1 8.177 0.001 . . . . . . . 6 ASP H . 20051 1 26 . 1 1 6 6 ASP HA H 1 4.526 0.007 . . . . . . . 6 ASP HA . 20051 1 27 . 1 1 6 6 ASP HB2 H 1 2.844 0.001 . . . . . . . 6 ASP QB . 20051 1 28 . 1 1 6 6 ASP HB3 H 1 2.844 0.001 . . . . . . . 6 ASP QB . 20051 1 29 . 1 1 7 7 VAL H H 1 7.790 0.002 . . . . . . . 7 VAL H . 20051 1 30 . 1 1 7 7 VAL HA H 1 3.846 0.003 . . . . . . . 7 VAL HA . 20051 1 31 . 1 1 7 7 VAL HB H 1 2.159 0.003 . . . . . . . 7 VAL HB . 20051 1 32 . 1 1 7 7 VAL HG11 H 1 1.045 0.003 . . . . . . . 7 VAL QG1 . 20051 1 33 . 1 1 7 7 VAL HG12 H 1 1.045 0.003 . . . . . . . 7 VAL QG1 . 20051 1 34 . 1 1 7 7 VAL HG13 H 1 1.045 0.003 . . . . . . . 7 VAL QG1 . 20051 1 35 . 1 1 7 7 VAL HG21 H 1 0.989 0.000 . . . . . . . 7 VAL QG2 . 20051 1 36 . 1 1 7 7 VAL HG22 H 1 0.989 0.000 . . . . . . . 7 VAL QG2 . 20051 1 37 . 1 1 7 7 VAL HG23 H 1 0.989 0.000 . . . . . . . 7 VAL QG2 . 20051 1 38 . 1 1 8 8 GLY H H 1 8.118 0.003 . . . . . . . 8 GLY H . 20051 1 39 . 1 1 8 8 GLY HA2 H 1 3.878 0.008 . . . . . . . 8 GLY HA . 20051 1 40 . 1 1 8 8 GLY HA3 H 1 3.878 0.008 . . . . . . . 8 GLY HA . 20051 1 41 . 1 1 9 9 ILE H H 1 7.791 0.001 . . . . . . . 9 ILE H . 20051 1 42 . 1 1 9 9 ILE HA H 1 3.942 0.004 . . . . . . . 9 ILE HA . 20051 1 43 . 1 1 9 9 ILE HB H 1 1.912 0.008 . . . . . . . 9 ILE HB . 20051 1 44 . 1 1 9 9 ILE HD11 H 1 0.920 0.001 . . . . . . . 9 ILE QD1 . 20051 1 45 . 1 1 9 9 ILE HD12 H 1 0.920 0.001 . . . . . . . 9 ILE QD1 . 20051 1 46 . 1 1 9 9 ILE HD13 H 1 0.920 0.001 . . . . . . . 9 ILE QD1 . 20051 1 47 . 1 1 9 9 ILE HG12 H 1 1.536 0.005 . . . . . . . 9 ILE HG12 . 20051 1 48 . 1 1 9 9 ILE HG13 H 1 1.188 0.003 . . . . . . . 9 ILE HG13 . 20051 1 49 . 1 1 9 9 ILE HG21 H 1 0.989 0.000 . . . . . . . 9 ILE QG2 . 20051 1 50 . 1 1 9 9 ILE HG22 H 1 0.989 0.000 . . . . . . . 9 ILE QG2 . 20051 1 51 . 1 1 9 9 ILE HG23 H 1 0.989 0.000 . . . . . . . 9 ILE QG2 . 20051 1 52 . 1 1 10 10 LYS H H 1 7.860 0.002 . . . . . . . 10 LYS H . 20051 1 53 . 1 1 10 10 LYS HA H 1 4.224 0.003 . . . . . . . 10 LYS HA . 20051 1 54 . 1 1 10 10 LYS HB2 H 1 1.969 0.009 . . . . . . . 10 LYS QB . 20051 1 55 . 1 1 10 10 LYS HB3 H 1 1.969 0.009 . . . . . . . 10 LYS QB . 20051 1 56 . 1 1 10 10 LYS HD2 H 1 1.583 0.006 . . . . . . . 10 LYS QD . 20051 1 57 . 1 1 10 10 LYS HD3 H 1 1.583 0.006 . . . . . . . 10 LYS QD . 20051 1 58 . 1 1 10 10 LYS HG2 H 1 1.482 0.002 . . . . . . . 10 LYS QG . 20051 1 59 . 1 1 10 10 LYS HG3 H 1 1.482 0.002 . . . . . . . 10 LYS QG . 20051 1 60 . 1 1 11 11 LEU H H 1 8.362 0.003 . . . . . . . 11 LEU H . 20051 1 61 . 1 1 11 11 LEU HA H 1 4.297 0.002 . . . . . . . 11 LEU HA . 20051 1 62 . 1 1 11 11 LEU HB2 H 1 1.803 0.004 . . . . . . . 11 LEU QB . 20051 1 63 . 1 1 11 11 LEU HB3 H 1 1.803 0.004 . . . . . . . 11 LEU QB . 20051 1 64 . 1 1 11 11 LEU HD11 H 1 0.894 0.007 . . . . . . . 11 LEU QQD . 20051 1 65 . 1 1 11 11 LEU HD12 H 1 0.894 0.007 . . . . . . . 11 LEU QQD . 20051 1 66 . 1 1 11 11 LEU HD13 H 1 0.894 0.007 . . . . . . . 11 LEU QQD . 20051 1 67 . 1 1 11 11 LEU HD21 H 1 0.894 0.007 . . . . . . . 11 LEU QQD . 20051 1 68 . 1 1 11 11 LEU HD22 H 1 0.894 0.007 . . . . . . . 11 LEU QQD . 20051 1 69 . 1 1 11 11 LEU HD23 H 1 0.894 0.007 . . . . . . . 11 LEU QQD . 20051 1 70 . 1 1 11 11 LEU HG H 1 1.608 0.003 . . . . . . . 11 LEU HG . 20051 1 71 . 1 1 12 12 SER H H 1 8.096 0.001 . . . . . . . 12 SER H . 20051 1 72 . 1 1 12 12 SER HA H 1 4.366 0.002 . . . . . . . 12 SER HA . 20051 1 73 . 1 1 12 12 SER HB2 H 1 4.066 0.002 . . . . . . . 12 SER HB2 . 20051 1 74 . 1 1 12 12 SER HB3 H 1 4.007 0.000 . . . . . . . 12 SER HB3 . 20051 1 75 . 1 1 13 13 GLY H H 1 8.134 0.001 . . . . . . . 13 GLY H . 20051 1 76 . 1 1 13 13 GLY HA2 H 1 4.072 0.002 . . . . . . . 13 GLY HA . 20051 1 77 . 1 1 13 13 GLY HA3 H 1 4.072 0.002 . . . . . . . 13 GLY HA . 20051 1 78 . 1 1 14 14 VAL H H 1 7.928 0.002 . . . . . . . 14 VAL H . 20051 1 79 . 1 1 14 14 VAL HA H 1 3.950 0.003 . . . . . . . 14 VAL HA . 20051 1 80 . 1 1 14 14 VAL HB H 1 2.239 0.003 . . . . . . . 14 VAL HB . 20051 1 81 . 1 1 14 14 VAL HG11 H 1 1.087 0.001 . . . . . . . 14 VAL QG1 . 20051 1 82 . 1 1 14 14 VAL HG12 H 1 1.087 0.001 . . . . . . . 14 VAL QG1 . 20051 1 83 . 1 1 14 14 VAL HG13 H 1 1.087 0.001 . . . . . . . 14 VAL QG1 . 20051 1 84 . 1 1 14 14 VAL HG21 H 1 0.989 0.001 . . . . . . . 14 VAL QG2 . 20051 1 85 . 1 1 14 14 VAL HG22 H 1 0.989 0.001 . . . . . . . 14 VAL QG2 . 20051 1 86 . 1 1 14 14 VAL HG23 H 1 0.989 0.001 . . . . . . . 14 VAL QG2 . 20051 1 87 . 1 1 15 15 GLN H H 1 8.339 0.003 . . . . . . . 15 GLN H . 20051 1 88 . 1 1 15 15 GLN HA H 1 4.210 0.003 . . . . . . . 15 GLN HA . 20051 1 89 . 1 1 15 15 GLN HB2 H 1 2.116 0.003 . . . . . . . 15 GLN QB . 20051 1 90 . 1 1 15 15 GLN HB3 H 1 2.116 0.003 . . . . . . . 15 GLN QB . 20051 1 91 . 1 1 15 15 GLN HE21 H 1 6.701 0.000 . . . . . . . 15 GLN HE21 . 20051 1 92 . 1 1 15 15 GLN HE22 H 1 7.185 0.001 . . . . . . . 15 GLN HE22 . 20051 1 93 . 1 1 15 15 GLN HG2 H 1 2.393 0.003 . . . . . . . 15 GLN QG . 20051 1 94 . 1 1 15 15 GLN HG3 H 1 2.393 0.003 . . . . . . . 15 GLN QG . 20051 1 95 . 1 1 16 16 TYR H H 1 8.142 0.001 . . . . . . . 16 TYR H . 20051 1 96 . 1 1 16 16 TYR HA H 1 4.413 0.005 . . . . . . . 16 TYR HA . 20051 1 97 . 1 1 16 16 TYR HB2 H 1 3.221 0.002 . . . . . . . 16 TYR HB2 . 20051 1 98 . 1 1 16 16 TYR HB3 H 1 3.138 0.002 . . . . . . . 16 TYR HB3 . 20051 1 99 . 1 1 16 16 TYR HD1 H 1 7.156 0.000 . . . . . . . 16 TYR QD . 20051 1 100 . 1 1 16 16 TYR HD2 H 1 7.156 0.000 . . . . . . . 16 TYR QD . 20051 1 101 . 1 1 17 17 GLN H H 1 8.201 0.001 . . . . . . . 17 GLN H . 20051 1 102 . 1 1 17 17 GLN HA H 1 4.158 0.002 . . . . . . . 17 GLN HA . 20051 1 103 . 1 1 17 17 GLN HB2 H 1 2.210 0.001 . . . . . . . 17 GLN QB . 20051 1 104 . 1 1 17 17 GLN HB3 H 1 2.210 0.001 . . . . . . . 17 GLN QB . 20051 1 105 . 1 1 17 17 GLN HG2 H 1 2.479 0.001 . . . . . . . 17 GLN QG . 20051 1 106 . 1 1 17 17 GLN HG3 H 1 2.479 0.001 . . . . . . . 17 GLN QG . 20051 1 107 . 1 1 18 18 GLN H H 1 8.351 0.002 . . . . . . . 18 GLN H . 20051 1 108 . 1 1 18 18 GLN HA H 1 4.185 0.001 . . . . . . . 18 GLN HA . 20051 1 109 . 1 1 18 18 GLN HB2 H 1 2.110 0.002 . . . . . . . 18 GLN QB . 20051 1 110 . 1 1 18 18 GLN HB3 H 1 2.110 0.002 . . . . . . . 18 GLN QB . 20051 1 111 . 1 1 18 18 GLN HG2 H 1 2.500 0.001 . . . . . . . 18 GLN QG . 20051 1 112 . 1 1 18 18 GLN HG3 H 1 2.500 0.001 . . . . . . . 18 GLN QG . 20051 1 113 . 1 1 19 19 HIS H H 1 8.281 0.035 . . . . . . . 19 HIS H . 20051 1 114 . 1 1 19 19 HIS HA H 1 4.655 0.008 . . . . . . . 19 HIS HA . 20051 1 115 . 1 1 19 19 HIS HB2 H 1 3.361 0.012 . . . . . . . 19 HIS HB2 . 20051 1 116 . 1 1 19 19 HIS HB3 H 1 3.254 0.000 . . . . . . . 19 HIS HB3 . 20051 1 117 . 1 1 20 20 SER H H 1 8.209 0.032 . . . . . . . 20 SER H . 20051 1 118 . 1 1 20 20 SER HA H 1 4.331 0.002 . . . . . . . 20 SER HA . 20051 1 119 . 1 1 20 20 SER HB2 H 1 3.940 0.000 . . . . . . . 20 SER HB2 . 20051 1 120 . 1 1 20 20 SER HB3 H 1 3.847 0.001 . . . . . . . 20 SER HB3 . 20051 1 121 . 1 1 21 21 GLN H H 1 8.261 0.002 . . . . . . . 21 GLN H . 20051 1 122 . 1 1 21 21 GLN HA H 1 4.321 0.003 . . . . . . . 21 GLN HA . 20051 1 123 . 1 1 21 21 GLN HB2 H 1 2.198 0.004 . . . . . . . 21 GLN HB2 . 20051 1 124 . 1 1 21 21 GLN HB3 H 1 2.101 0.002 . . . . . . . 21 GLN HB3 . 20051 1 125 . 1 1 21 21 GLN HE21 H 1 6.874 0.000 . . . . . . . 21 GLN HE21 . 20051 1 126 . 1 1 21 21 GLN HE22 H 1 7.624 0.000 . . . . . . . 21 GLN HE22 . 20051 1 127 . 1 1 21 21 GLN HG2 H 1 2.460 0.002 . . . . . . . 21 GLN QG . 20051 1 128 . 1 1 21 21 GLN HG3 H 1 2.460 0.002 . . . . . . . 21 GLN QG . 20051 1 129 . 1 1 22 22 ALA H H 1 8.029 0.003 . . . . . . . 22 ALA H . 20051 1 130 . 1 1 22 22 ALA HA H 1 4.321 0.004 . . . . . . . 22 ALA HA . 20051 1 131 . 1 1 22 22 ALA HB1 H 1 1.464 0.002 . . . . . . . 22 ALA QB . 20051 1 132 . 1 1 22 22 ALA HB2 H 1 1.464 0.002 . . . . . . . 22 ALA QB . 20051 1 133 . 1 1 22 22 ALA HB3 H 1 1.464 0.002 . . . . . . . 22 ALA QB . 20051 1 134 . 1 1 23 23 LEU H H 1 7.777 0.003 . . . . . . . 23 LEU H . 20051 1 135 . 1 1 23 23 LEU HA H 1 4.324 0.000 . . . . . . . 23 LEU HA . 20051 1 136 . 1 1 23 23 LEU HB2 H 1 1.718 0.003 . . . . . . . 23 LEU QB . 20051 1 137 . 1 1 23 23 LEU HB3 H 1 1.718 0.003 . . . . . . . 23 LEU QB . 20051 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 20051 _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 3 _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 . _Spectral_peak_list.Assigned_chem_shift_list_label . _Spectral_peak_list.Details . _Spectral_peak_list.Text_data_format . _Spectral_peak_list.Text_data . 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 . . 6000 . . . . . . . 20051 1 stop_ loop_ _Peak_general_char.Peak_ID _Peak_general_char.Intensity_val _Peak_general_char.Intensity_val_err _Peak_general_char.Measurement_method _Peak_general_char.Entry_ID _Peak_general_char.Spectral_peak_list_ID 1 1040000.0 . volume 20051 1 2 264000.0 . volume 20051 1 3 4390.0 . volume 20051 1 4 35600.0 . volume 20051 1 5 260000.0 . volume 20051 1 6 128000.0 . volume 20051 1 7 680000.0 . volume 20051 1 8 122000.0 . volume 20051 1 9 5360000.0 . volume 20051 1 10 1410000.0 . volume 20051 1 11 164000.0 . volume 20051 1 12 1250000.0 . volume 20051 1 13 446000.0 . volume 20051 1 14 359000.0 . volume 20051 1 15 631000.0 . volume 20051 1 16 762000.0 . volume 20051 1 17 679000.0 . volume 20051 1 18 5120000.0 . volume 20051 1 19 368000.0 . volume 20051 1 20 1030000.0 . volume 20051 1 21 160000.0 . volume 20051 1 22 532000.0 . volume 20051 1 23 1090000.0 . volume 20051 1 24 3910000.0 . volume 20051 1 25 504000.0 . volume 20051 1 26 132000.0 . volume 20051 1 27 1210000.0 . volume 20051 1 28 567000.0 . volume 20051 1 29 377000.0 . volume 20051 1 30 40800.0 . volume 20051 1 31 822000.0 . volume 20051 1 32 603000.0 . volume 20051 1 33 1490000.0 . volume 20051 1 34 314000.0 . volume 20051 1 35 5850000.0 . volume 20051 1 36 38800.0 . volume 20051 1 37 180000.0 . volume 20051 1 38 163000.0 . volume 20051 1 39 597000.0 . volume 20051 1 40 914000.0 . volume 20051 1 41 37400.0 . volume 20051 1 42 167000.0 . volume 20051 1 43 1410000.0 . volume 20051 1 44 684000.0 . volume 20051 1 45 121000.0 . volume 20051 1 46 2230000.0 . volume 20051 1 47 773000.0 . volume 20051 1 48 269000.0 . volume 20051 1 49 1040000.0 . volume 20051 1 50 415000.0 . volume 20051 1 51 1180000.0 . volume 20051 1 52 379000.0 . volume 20051 1 53 193000.0 . volume 20051 1 54 42200.0 . volume 20051 1 55 2850000.0 . volume 20051 1 56 1290000.0 . volume 20051 1 57 29600.0 . volume 20051 1 58 59300.0 . volume 20051 1 59 6140000.0 . volume 20051 1 60 595000.0 . volume 20051 1 61 1420000.0 . volume 20051 1 62 4710000.0 . volume 20051 1 63 231000.0 . volume 20051 1 64 409000.0 . volume 20051 1 65 941000.0 . volume 20051 1 66 817000.0 . volume 20051 1 67 925000.0 . volume 20051 1 68 920000.0 . volume 20051 1 69 167000.0 . volume 20051 1 70 869000.0 . volume 20051 1 71 217000.0 . volume 20051 1 72 790000.0 . volume 20051 1 73 179000.0 . volume 20051 1 74 354000.0 . volume 20051 1 75 14800.0 . volume 20051 1 76 322000.0 . volume 20051 1 77 9580.0 . volume 20051 1 78 177000.0 . volume 20051 1 79 1830000.0 . volume 20051 1 80 244000.0 . volume 20051 1 81 283000.0 . volume 20051 1 82 7240000.0 . volume 20051 1 83 357000.0 . volume 20051 1 84 357000.0 . volume 20051 1 85 342000.0 . volume 20051 1 86 76200.0 . volume 20051 1 87 1660000.0 . volume 20051 1 88 1290000.0 . volume 20051 1 89 276000.0 . volume 20051 1 90 116000.0 . volume 20051 1 91 781000.0 . volume 20051 1 92 2870000.0 . volume 20051 1 93 932000.0 . volume 20051 1 94 4590000.0 . volume 20051 1 95 499000.0 . volume 20051 1 96 1380000.0 . volume 20051 1 97 211000.0 . volume 20051 1 98 724000.0 . volume 20051 1 99 1360000.0 . volume 20051 1 100 557000.0 . volume 20051 1 101 1310000.0 . volume 20051 1 102 268000.0 . volume 20051 1 103 133000.0 . volume 20051 1 104 189000.0 . volume 20051 1 105 111000.0 . volume 20051 1 106 104000.0 . volume 20051 1 107 7140.0 . volume 20051 1 108 84600.0 . volume 20051 1 109 5270.0 . volume 20051 1 110 279000.0 . volume 20051 1 111 622000.0 . volume 20051 1 112 110000.0 . volume 20051 1 113 2140000.0 . volume 20051 1 114 635000.0 . volume 20051 1 115 253000.0 . volume 20051 1 116 1430000.0 . volume 20051 1 117 4230000.0 . volume 20051 1 118 3210000.0 . volume 20051 1 119 911000.0 . volume 20051 1 120 1140000.0 . volume 20051 1 121 1900000.0 . volume 20051 1 122 11000.0 . volume 20051 1 123 140000.0 . volume 20051 1 124 272000.0 . volume 20051 1 125 294000.0 . volume 20051 1 126 599000.0 . volume 20051 1 127 286000.0 . volume 20051 1 128 608000.0 . volume 20051 1 129 43800.0 . volume 20051 1 130 499000.0 . volume 20051 1 131 540000.0 . volume 20051 1 132 86500.0 . volume 20051 1 133 217000.0 . volume 20051 1 134 543000.0 . volume 20051 1 135 138000.0 . volume 20051 1 136 3640000.0 . volume 20051 1 137 392000.0 . volume 20051 1 138 28500.0 . volume 20051 1 139 53400.0 . volume 20051 1 140 1020000.0 . volume 20051 1 141 302000.0 . volume 20051 1 142 2170000.0 . volume 20051 1 143 280000.0 . volume 20051 1 144 844000.0 . volume 20051 1 145 128000.0 . volume 20051 1 146 656000.0 . volume 20051 1 147 1790000.0 . volume 20051 1 148 2070000.0 . volume 20051 1 149 72500.0 . volume 20051 1 150 45700.0 . volume 20051 1 151 451000.0 . volume 20051 1 152 33600.0 . volume 20051 1 153 11600.0 . volume 20051 1 154 520000.0 . volume 20051 1 155 54200.0 . volume 20051 1 156 7660000.0 . volume 20051 1 157 1490000.0 . volume 20051 1 158 7160000.0 . volume 20051 1 159 1530000.0 . volume 20051 1 160 1570000.0 . volume 20051 1 161 439000.0 . volume 20051 1 162 767000.0 . volume 20051 1 163 345000.0 . volume 20051 1 164 4510000.0 . volume 20051 1 165 1170000.0 . volume 20051 1 166 2.57E7 . volume 20051 1 167 6.31E7 . volume 20051 1 168 2410000.0 . volume 20051 1 169 9030000.0 . volume 20051 1 170 18300.0 . volume 20051 1 171 8760000.0 . volume 20051 1 172 184000.0 . volume 20051 1 173 50700.0 . volume 20051 1 174 17300.0 . volume 20051 1 175 34700.0 . volume 20051 1 176 60100.0 . volume 20051 1 177 37300.0 . volume 20051 1 178 161000.0 . volume 20051 1 179 79400.0 . volume 20051 1 180 826000.0 . volume 20051 1 181 3460000.0 . volume 20051 1 182 4780000.0 . volume 20051 1 183 1070000.0 . volume 20051 1 184 565000.0 . volume 20051 1 185 57100.0 . volume 20051 1 186 5620000.0 . volume 20051 1 187 2250000.0 . volume 20051 1 188 333000.0 . volume 20051 1 189 183000.0 . volume 20051 1 190 17900.0 . volume 20051 1 191 219000.0 . volume 20051 1 192 269000.0 . volume 20051 1 193 42700.0 . volume 20051 1 194 609000.0 . volume 20051 1 195 1330000.0 . volume 20051 1 196 1750000.0 . volume 20051 1 197 12800.0 . volume 20051 1 198 1120000.0 . volume 20051 1 199 295000.0 . volume 20051 1 200 4250000.0 . volume 20051 1 201 95400.0 . volume 20051 1 202 2430000.0 . volume 20051 1 203 79300.0 . volume 20051 1 204 46900.0 . volume 20051 1 205 40900.0 . volume 20051 1 206 135000.0 . volume 20051 1 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Chem_shift_val_err _Peak_char.Line_width_val _Peak_char.Line_width_val_err _Peak_char.Phase_val _Peak_char.Phase_val_err _Peak_char.Decay_rate_val _Peak_char.Decay_rate_val_err _Peak_char.Coupling_pattern _Peak_char.Bounding_box_upper_val _Peak_char.Bounding_box_lower_val _Peak_char.Bounding_box_range_val _Peak_char.Details _Peak_char.Derivation_method_ID _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 4.289 . . . . . . . . . . . . . 20051 1 1 2 8.504 . . . . . . . . . . . . . 20051 1 2 1 3.245 . . . . . . . . . . . . . 20051 1 2 2 8.503 . . . . . . . . . . . . . 20051 1 3 1 2.679 . . . . . . . . . . . . . 20051 1 3 2 8.505 . . . . . . . . . . . . . 20051 1 4 1 2.794 . . . . . . . . . . . . . 20051 1 4 2 8.507 . . . . . . . . . . . . . 20051 1 5 1 4.649 . . . . . . . . . . . . . 20051 1 5 2 8.301 . . . . . . . . . . . . . 20051 1 6 1 4.649 . . . . . . . . . . . . . 20051 1 6 2 8.198 . . . . . . . . . . . . . 20051 1 7 1 4.509 . . . . . . . . . . . . . 20051 1 7 2 7.712 . . . . . . . . . . . . . 20051 1 8 1 4.324 . . . . . . . . . . . . . 20051 1 8 2 7.777 . . . . . . . . . . . . . 20051 1 9 1 3.867 . . . . . . . . . . . . . 20051 1 9 2 8.115 . . . . . . . . . . . . . 20051 1 10 1 4.185 . . . . . . . . . . . . . 20051 1 10 2 8.35 . . . . . . . . . . . . . 20051 1 11 1 4.186 . . . . . . . . . . . . . 20051 1 11 2 8.296 . . . . . . . . . . . . . 20051 1 12 1 4.524 . . . . . . . . . . . . . 20051 1 12 2 8.177 . . . . . . . . . . . . . 20051 1 13 1 4.54 . . . . . . . . . . . . . 20051 1 13 2 7.787 . . . . . . . . . . . . . 20051 1 14 1 4.223 . . . . . . . . . . . . . 20051 1 14 2 7.861 . . . . . . . . . . . . . 20051 1 15 1 3.941 . . . . . . . . . . . . . 20051 1 15 2 7.79 . . . . . . . . . . . . . 20051 1 16 1 3.851 . . . . . . . . . . . . . 20051 1 16 2 7.788 . . . . . . . . . . . . . 20051 1 17 1 3.951 . . . . . . . . . . . . . 20051 1 17 2 7.925 . . . . . . . . . . . . . 20051 1 18 1 4.074 . . . . . . . . . . . . . 20051 1 18 2 8.134 . . . . . . . . . . . . . 20051 1 19 1 4.316 . . . . . . . . . . . . . 20051 1 19 2 8.031 . . . . . . . . . . . . . 20051 1 20 1 4.365 . . . . . . . . . . . . . 20051 1 20 2 8.095 . . . . . . . . . . . . . 20051 1 21 1 4.502 . . . . . . . . . . . . . 20051 1 21 2 8.152 . . . . . . . . . . . . . 20051 1 22 1 4.331 . . . . . . . . . . . . . 20051 1 22 2 8.198 . . . . . . . . . . . . . 20051 1 23 1 4.322 . . . . . . . . . . . . . 20051 1 23 2 8.263 . . . . . . . . . . . . . 20051 1 24 1 4.162 . . . . . . . . . . . . . 20051 1 24 2 8.201 . . . . . . . . . . . . . 20051 1 25 1 4.409 . . . . . . . . . . . . . 20051 1 25 2 8.141 . . . . . . . . . . . . . 20051 1 26 1 4.298 . . . . . . . . . . . . . 20051 1 26 2 8.358 . . . . . . . . . . . . . 20051 1 27 1 4.213 . . . . . . . . . . . . . 20051 1 27 2 8.342 . . . . . . . . . . . . . 20051 1 28 1 4.409 . . . . . . . . . . . . . 20051 1 28 2 8.2 . . . . . . . . . . . . . 20051 1 29 1 4.295 . . . . . . . . . . . . . 20051 1 29 2 8.095 . . . . . . . . . . . . . 20051 1 30 1 4.065 . . . . . . . . . . . . . 20051 1 30 2 8.097 . . . . . . . . . . . . . 20051 1 31 1 4.007 . . . . . . . . . . . . . 20051 1 31 2 8.096 . . . . . . . . . . . . . 20051 1 32 1 3.846 . . . . . . . . . . . . . 20051 1 32 2 8.194 . . . . . . . . . . . . . 20051 1 33 1 3.94 . . . . . . . . . . . . . 20051 1 33 2 8.198 . . . . . . . . . . . . . 20051 1 34 1 3.94 . . . . . . . . . . . . . 20051 1 34 2 8.261 . . . . . . . . . . . . . 20051 1 35 1 3.952 . . . . . . . . . . . . . 20051 1 35 2 8.339 . . . . . . . . . . . . . 20051 1 36 1 3.846 . . . . . . . . . . . . . 20051 1 36 2 8.26 . . . . . . . . . . . . . 20051 1 37 1 3.849 . . . . . . . . . . . . . 20051 1 37 2 8.356 . . . . . . . . . . . . . 20051 1 38 1 4.07 . . . . . . . . . . . . . 20051 1 38 2 8.338 . . . . . . . . . . . . . 20051 1 39 1 4.366 . . . . . . . . . . . . . 20051 1 39 2 8.344 . . . . . . . . . . . . . 20051 1 40 1 4.222 . . . . . . . . . . . . . 20051 1 40 2 8.135 . . . . . . . . . . . . . 20051 1 41 1 4.074 . . . . . . . . . . . . . 20051 1 41 2 8.203 . . . . . . . . . . . . . 20051 1 42 1 4.296 . . . . . . . . . . . . . 20051 1 42 2 7.932 . . . . . . . . . . . . . 20051 1 43 1 4.074 . . . . . . . . . . . . . 20051 1 43 2 7.927 . . . . . . . . . . . . . 20051 1 44 1 3.946 . . . . . . . . . . . . . 20051 1 44 2 7.863 . . . . . . . . . . . . . 20051 1 45 1 3.849 . . . . . . . . . . . . . 20051 1 45 2 7.861 . . . . . . . . . . . . . 20051 1 46 1 3.168 . . . . . . . . . . . . . 20051 1 46 2 7.715 . . . . . . . . . . . . . 20051 1 47 1 3.158 . . . . . . . . . . . . . 20051 1 47 2 8.178 . . . . . . . . . . . . . 20051 1 48 1 3.139 . . . . . . . . . . . . . 20051 1 48 2 8.142 . . . . . . . . . . . . . 20051 1 49 1 3.22 . . . . . . . . . . . . . 20051 1 49 2 8.143 . . . . . . . . . . . . . 20051 1 50 1 3.22 . . . . . . . . . . . . . 20051 1 50 2 8.199 . . . . . . . . . . . . . 20051 1 51 1 3.254 . . . . . . . . . . . . . 20051 1 51 2 8.295 . . . . . . . . . . . . . 20051 1 52 1 3.37 . . . . . . . . . . . . . 20051 1 52 2 8.295 . . . . . . . . . . . . . 20051 1 53 1 3.371 . . . . . . . . . . . . . 20051 1 53 2 8.193 . . . . . . . . . . . . . 20051 1 54 1 3.254 . . . . . . . . . . . . . 20051 1 54 2 8.198 . . . . . . . . . . . . . 20051 1 55 1 2.845 . . . . . . . . . . . . . 20051 1 55 2 8.178 . . . . . . . . . . . . . 20051 1 56 1 2.844 . . . . . . . . . . . . . 20051 1 56 2 7.794 . . . . . . . . . . . . . 20051 1 57 1 2.312 . . . . . . . . . . . . . 20051 1 57 2 7.713 . . . . . . . . . . . . . 20051 1 58 1 1.32 . . . . . . . . . . . . . 20051 1 58 2 7.717 . . . . . . . . . . . . . 20051 1 59 1 2.157 . . . . . . . . . . . . . 20051 1 59 2 7.79 . . . . . . . . . . . . . 20051 1 60 1 1.916 . . . . . . . . . . . . . 20051 1 60 2 7.791 . . . . . . . . . . . . . 20051 1 61 1 1.715 . . . . . . . . . . . . . 20051 1 61 2 7.775 . . . . . . . . . . . . . 20051 1 62 1 1.542 . . . . . . . . . . . . . 20051 1 62 2 7.79 . . . . . . . . . . . . . 20051 1 63 1 1.467 . . . . . . . . . . . . . 20051 1 63 2 7.774 . . . . . . . . . . . . . 20051 1 64 1 1.187 . . . . . . . . . . . . . 20051 1 64 2 7.79 . . . . . . . . . . . . . 20051 1 65 1 1.042 . . . . . . . . . . . . . 20051 1 65 2 7.789 . . . . . . . . . . . . . 20051 1 66 1 0.918 . . . . . . . . . . . . . 20051 1 66 2 7.792 . . . . . . . . . . . . . 20051 1 67 1 2.157 . . . . . . . . . . . . . 20051 1 67 2 3.845 . . . . . . . . . . . . . 20051 1 68 1 1.973 . . . . . . . . . . . . . 20051 1 68 2 3.847 . . . . . . . . . . . . . 20051 1 69 1 1.805 . . . . . . . . . . . . . 20051 1 69 2 3.842 . . . . . . . . . . . . . 20051 1 70 1 1.044 . . . . . . . . . . . . . 20051 1 70 2 3.846 . . . . . . . . . . . . . 20051 1 71 1 0.989 . . . . . . . . . . . . . 20051 1 71 2 3.847 . . . . . . . . . . . . . 20051 1 72 1 0.989 . . . . . . . . . . . . . 20051 1 72 2 3.946 . . . . . . . . . . . . . 20051 1 73 1 1.538 . . . . . . . . . . . . . 20051 1 73 2 3.941 . . . . . . . . . . . . . 20051 1 74 1 1.187 . . . . . . . . . . . . . 20051 1 74 2 3.936 . . . . . . . . . . . . . 20051 1 75 1 0.905 . . . . . . . . . . . . . 20051 1 75 2 3.842 . . . . . . . . . . . . . 20051 1 76 1 0.921 . . . . . . . . . . . . . 20051 1 76 2 7.861 . . . . . . . . . . . . . 20051 1 77 1 1.186 . . . . . . . . . . . . . 20051 1 77 2 7.855 . . . . . . . . . . . . . 20051 1 78 1 1.916 . . . . . . . . . . . . . 20051 1 78 2 7.861 . . . . . . . . . . . . . 20051 1 79 1 1.97 . . . . . . . . . . . . . 20051 1 79 2 7.861 . . . . . . . . . . . . . 20051 1 80 1 1.577 . . . . . . . . . . . . . 20051 1 80 2 7.858 . . . . . . . . . . . . . 20051 1 81 1 1.977 . . . . . . . . . . . . . 20051 1 81 2 8.364 . . . . . . . . . . . . . 20051 1 82 1 1.808 . . . . . . . . . . . . . 20051 1 82 2 8.364 . . . . . . . . . . . . . 20051 1 83 1 1.61 . . . . . . . . . . . . . 20051 1 83 2 8.365 . . . . . . . . . . . . . 20051 1 84 1 0.894 . . . . . . . . . . . . . 20051 1 84 2 8.364 . . . . . . . . . . . . . 20051 1 85 1 0.896 . . . . . . . . . . . . . 20051 1 85 2 8.096 . . . . . . . . . . . . . 20051 1 86 1 1.609 . . . . . . . . . . . . . 20051 1 86 2 8.095 . . . . . . . . . . . . . 20051 1 87 1 1.808 . . . . . . . . . . . . . 20051 1 87 2 8.095 . . . . . . . . . . . . . 20051 1 88 1 2.158 . . . . . . . . . . . . . 20051 1 88 2 8.118 . . . . . . . . . . . . . 20051 1 89 1 0.989 . . . . . . . . . . . . . 20051 1 89 2 8.121 . . . . . . . . . . . . . 20051 1 90 1 1.051 . . . . . . . . . . . . . 20051 1 90 2 8.121 . . . . . . . . . . . . . 20051 1 91 1 1.32 . . . . . . . . . . . . . 20051 1 91 2 8.147 . . . . . . . . . . . . . 20051 1 92 1 1.461 . . . . . . . . . . . . . 20051 1 92 2 8.03 . . . . . . . . . . . . . 20051 1 93 1 2.242 . . . . . . . . . . . . . 20051 1 93 2 7.927 . . . . . . . . . . . . . 20051 1 94 1 1.088 . . . . . . . . . . . . . 20051 1 94 2 7.926 . . . . . . . . . . . . . 20051 1 95 1 0.989 . . . . . . . . . . . . . 20051 1 95 2 7.928 . . . . . . . . . . . . . 20051 1 96 1 0.988 . . . . . . . . . . . . . 20051 1 96 2 8.338 . . . . . . . . . . . . . 20051 1 97 1 1.085 . . . . . . . . . . . . . 20051 1 97 2 8.336 . . . . . . . . . . . . . 20051 1 98 1 2.239 . . . . . . . . . . . . . 20051 1 98 2 8.34 . . . . . . . . . . . . . 20051 1 99 1 2.112 . . . . . . . . . . . . . 20051 1 99 2 8.348 . . . . . . . . . . . . . 20051 1 100 1 2.209 . . . . . . . . . . . . . 20051 1 100 2 8.202 . . . . . . . . . . . . . 20051 1 101 1 2.108 . . . . . . . . . . . . . 20051 1 101 2 8.293 . . . . . . . . . . . . . 20051 1 102 1 2.393 . . . . . . . . . . . . . 20051 1 102 2 8.338 . . . . . . . . . . . . . 20051 1 103 1 2.462 . . . . . . . . . . . . . 20051 1 103 2 8.263 . . . . . . . . . . . . . 20051 1 104 1 2.499 . . . . . . . . . . . . . 20051 1 104 2 8.352 . . . . . . . . . . . . . 20051 1 105 1 2.119 . . . . . . . . . . . . . 20051 1 105 2 8.142 . . . . . . . . . . . . . 20051 1 106 1 2.195 . . . . . . . . . . . . . 20051 1 106 2 8.261 . . . . . . . . . . . . . 20051 1 107 1 2.194 . . . . . . . . . . . . . 20051 1 107 2 8.026 . . . . . . . . . . . . . 20051 1 108 1 2.098 . . . . . . . . . . . . . 20051 1 108 2 8.03 . . . . . . . . . . . . . 20051 1 109 1 2.103 . . . . . . . . . . . . . 20051 1 109 2 8.261 . . . . . . . . . . . . . 20051 1 110 1 2.48 . . . . . . . . . . . . . 20051 1 110 2 8.202 . . . . . . . . . . . . . 20051 1 111 1 7.931 . . . . . . . . . . . . . 20051 1 111 2 8.336 . . . . . . . . . . . . . 20051 1 112 1 7.863 . . . . . . . . . . . . . 20051 1 112 2 8.364 . . . . . . . . . . . . . 20051 1 113 1 8.028 . . . . . . . . . . . . . 20051 1 113 2 8.255 . . . . . . . . . . . . . 20051 1 114 1 8.143 . . . . . . . . . . . . . 20051 1 114 2 8.336 . . . . . . . . . . . . . 20051 1 115 1 8.202 . . . . . . . . . . . . . 20051 1 115 2 8.352 . . . . . . . . . . . . . 20051 1 116 1 7.79 . . . . . . . . . . . . . 20051 1 116 2 8.178 . . . . . . . . . . . . . 20051 1 117 1 7.791 . . . . . . . . . . . . . 20051 1 117 2 8.113 . . . . . . . . . . . . . 20051 1 118 1 7.929 . . . . . . . . . . . . . 20051 1 118 2 8.133 . . . . . . . . . . . . . 20051 1 119 1 7.716 . . . . . . . . . . . . . 20051 1 119 2 8.175 . . . . . . . . . . . . . 20051 1 120 1 7.781 . . . . . . . . . . . . . 20051 1 120 2 8.023 . . . . . . . . . . . . . 20051 1 121 1 8.195 . . . . . . . . . . . . . 20051 1 121 2 8.292 . . . . . . . . . . . . . 20051 1 122 1 3.253 . . . . . . . . . . . . . 20051 1 122 2 4.666 . . . . . . . . . . . . . 20051 1 123 1 3.176 . . . . . . . . . . . . . 20051 1 123 2 4.523 . . . . . . . . . . . . . 20051 1 124 1 3.224 . . . . . . . . . . . . . 20051 1 124 2 4.411 . . . . . . . . . . . . . 20051 1 125 1 3.137 . . . . . . . . . . . . . 20051 1 125 2 4.416 . . . . . . . . . . . . . 20051 1 126 1 3.249 . . . . . . . . . . . . . 20051 1 126 2 4.281 . . . . . . . . . . . . . 20051 1 127 1 3.139 . . . . . . . . . . . . . 20051 1 127 2 4.071 . . . . . . . . . . . . . 20051 1 128 1 3.223 . . . . . . . . . . . . . 20051 1 128 2 4.071 . . . . . . . . . . . . . 20051 1 129 1 2.844 . . . . . . . . . . . . . 20051 1 129 2 4.521 . . . . . . . . . . . . . 20051 1 130 1 2.31 . . . . . . . . . . . . . 20051 1 130 2 4.431 . . . . . . . . . . . . . 20051 1 131 1 1.32 . . . . . . . . . . . . . 20051 1 131 2 4.522 . . . . . . . . . . . . . 20051 1 132 1 2.118 . . . . . . . . . . . . . 20051 1 132 2 4.363 . . . . . . . . . . . . . 20051 1 133 1 2.103 . . . . . . . . . . . . . 20051 1 133 2 4.323 . . . . . . . . . . . . . 20051 1 134 1 2.199 . . . . . . . . . . . . . 20051 1 134 2 4.324 . . . . . . . . . . . . . 20051 1 135 1 1.721 . . . . . . . . . . . . . 20051 1 135 2 4.329 . . . . . . . . . . . . . 20051 1 136 1 1.463 . . . . . . . . . . . . . 20051 1 136 2 4.317 . . . . . . . . . . . . . 20051 1 137 1 1.804 . . . . . . . . . . . . . 20051 1 137 2 3.884 . . . . . . . . . . . . . 20051 1 138 1 1.8 . . . . . . . . . . . . . 20051 1 138 2 4.3 . . . . . . . . . . . . . 20051 1 139 1 1.582 . . . . . . . . . . . . . 20051 1 139 2 4.226 . . . . . . . . . . . . . 20051 1 140 1 3.848 . . . . . . . . . . . . . 20051 1 140 2 4.334 . . . . . . . . . . . . . 20051 1 141 1 3.849 . . . . . . . . . . . . . 20051 1 141 2 4.156 . . . . . . . . . . . . . 20051 1 142 1 4.068 . . . . . . . . . . . . . 20051 1 142 2 4.368 . . . . . . . . . . . . . 20051 1 143 1 2.233 . . . . . . . . . . . . . 20051 1 143 2 4.297 . . . . . . . . . . . . . 20051 1 144 1 2.211 . . . . . . . . . . . . . 20051 1 144 2 4.156 . . . . . . . . . . . . . 20051 1 145 1 2.396 . . . . . . . . . . . . . 20051 1 145 2 4.209 . . . . . . . . . . . . . 20051 1 146 1 2.479 . . . . . . . . . . . . . 20051 1 146 2 4.159 . . . . . . . . . . . . . 20051 1 147 1 2.109 . . . . . . . . . . . . . 20051 1 147 2 4.205 . . . . . . . . . . . . . 20051 1 148 1 1.974 . . . . . . . . . . . . . 20051 1 148 2 4.23 . . . . . . . . . . . . . 20051 1 149 1 1.484 . . . . . . . . . . . . . 20051 1 149 2 7.858 . . . . . . . . . . . . . 20051 1 150 1 1.48 . . . . . . . . . . . . . 20051 1 150 2 4.224 . . . . . . . . . . . . . 20051 1 151 1 2.157 . . . . . . . . . . . . . 20051 1 151 2 3.882 . . . . . . . . . . . . . 20051 1 152 1 0.99 . . . . . . . . . . . . . 20051 1 152 2 4.212 . . . . . . . . . . . . . 20051 1 153 1 0.919 . . . . . . . . . . . . . 20051 1 153 2 4.222 . . . . . . . . . . . . . 20051 1 154 1 0.882 . . . . . . . . . . . . . 20051 1 154 2 4.298 . . . . . . . . . . . . . 20051 1 155 1 1.316 . . . . . . . . . . . . . 20051 1 155 2 2.845 . . . . . . . . . . . . . 20051 1 156 1 0.894 . . . . . . . . . . . . . 20051 1 156 2 1.796 . . . . . . . . . . . . . 20051 1 157 1 0.92 . . . . . . . . . . . . . 20051 1 157 2 1.911 . . . . . . . . . . . . . 20051 1 158 1 0.896 . . . . . . . . . . . . . 20051 1 158 2 1.605 . . . . . . . . . . . . . 20051 1 159 1 1.188 . . . . . . . . . . . . . 20051 1 159 2 1.529 . . . . . . . . . . . . . 20051 1 160 1 1.194 . . . . . . . . . . . . . 20051 1 160 2 1.897 . . . . . . . . . . . . . 20051 1 161 1 1.087 . . . . . . . . . . . . . 20051 1 161 2 2.238 . . . . . . . . . . . . . 20051 1 162 1 0.99 . . . . . . . . . . . . . 20051 1 162 2 2.163 . . . . . . . . . . . . . 20051 1 163 1 1.046 . . . . . . . . . . . . . 20051 1 163 2 2.163 . . . . . . . . . . . . . 20051 1 164 1 1.612 . . . . . . . . . . . . . 20051 1 164 2 1.802 . . . . . . . . . . . . . 20051 1 165 1 1.581 . . . . . . . . . . . . . 20051 1 165 2 1.951 . . . . . . . . . . . . . 20051 1 166 1 2.112 . . . . . . . . . . . . . 20051 1 166 2 2.388 . . . . . . . . . . . . . 20051 1 167 1 2.205 . . . . . . . . . . . . . 20051 1 167 2 2.457 . . . . . . . . . . . . . 20051 1 168 1 2.112 . . . . . . . . . . . . . 20051 1 168 2 2.501 . . . . . . . . . . . . . 20051 1 169 1 2.678 . . . . . . . . . . . . . 20051 1 169 2 2.795 . . . . . . . . . . . . . 20051 1 170 1 3.14 . . . . . . . . . . . . . 20051 1 170 2 3.34 . . . . . . . . . . . . . 20051 1 171 1 3.254 . . . . . . . . . . . . . 20051 1 171 2 3.361 . . . . . . . . . . . . . 20051 1 172 1 1.92 . . . . . . . . . . . . . 20051 1 172 2 3.939 . . . . . . . . . . . . . 20051 1 173 1 1.593 . . . . . . . . . . . . . 20051 1 173 2 3.842 . . . . . . . . . . . . . 20051 1 174 1 1.087 . . . . . . . . . . . . . 20051 1 174 2 4.071 . . . . . . . . . . . . . 20051 1 175 1 1.088 . . . . . . . . . . . . . 20051 1 175 2 4.295 . . . . . . . . . . . . . 20051 1 176 1 0.92 . . . . . . . . . . . . . 20051 1 176 2 3.945 . . . . . . . . . . . . . 20051 1 177 1 0.99 . . . . . . . . . . . . . 20051 1 177 2 4.069 . . . . . . . . . . . . . 20051 1 178 1 1.085 . . . . . . . . . . . . . 20051 1 178 2 3.951 . . . . . . . . . . . . . 20051 1 179 1 1.605 . . . . . . . . . . . . . 20051 1 179 2 4.298 . . . . . . . . . . . . . 20051 1 180 1 2.241 . . . . . . . . . . . . . 20051 1 180 2 3.945 . . . . . . . . . . . . . 20051 1 181 1 4.422 . . . . . . . . . . . . . 20051 1 181 2 7.156 . . . . . . . . . . . . . 20051 1 182 1 3.217 . . . . . . . . . . . . . 20051 1 182 2 7.155 . . . . . . . . . . . . . 20051 1 183 1 3.134 . . . . . . . . . . . . . 20051 1 183 2 7.156 . . . . . . . . . . . . . 20051 1 184 1 3.158 . . . . . . . . . . . . . 20051 1 184 2 7.252 . . . . . . . . . . . . . 20051 1 185 1 4.516 . . . . . . . . . . . . . 20051 1 185 2 7.255 . . . . . . . . . . . . . 20051 1 186 1 6.701 . . . . . . . . . . . . . 20051 1 186 2 7.185 . . . . . . . . . . . . . 20051 1 187 1 6.874 . . . . . . . . . . . . . 20051 1 187 2 7.624 . . . . . . . . . . . . . 20051 1 188 1 6.874 . . . . . . . . . . . . . 20051 1 188 2 8.034 . . . . . . . . . . . . . 20051 1 189 1 2.394 . . . . . . . . . . . . . 20051 1 189 2 7.186 . . . . . . . . . . . . . 20051 1 190 1 4.433 . . . . . . . . . . . . . 20051 1 190 2 7.793 . . . . . . . . . . . . . 20051 1 191 1 4.512 . . . . . . . . . . . . . 20051 1 191 2 8.118 . . . . . . . . . . . . . 20051 1 192 1 4.41 . . . . . . . . . . . . . 20051 1 192 2 8.289 . . . . . . . . . . . . . 20051 1 193 1 1.042 . . . . . . . . . . . . . 20051 1 193 2 2.842 . . . . . . . . . . . . . 20051 1 194 1 1.32 . . . . . . . . . . . . . 20051 1 194 2 3.79 . . . . . . . . . . . . . 20051 1 195 1 1.32 . . . . . . . . . . . . . 20051 1 195 2 3.596 . . . . . . . . . . . . . 20051 1 196 1 2.056 . . . . . . . . . . . . . 20051 1 196 2 3.788 . . . . . . . . . . . . . 20051 1 197 1 1.98 . . . . . . . . . . . . . 20051 1 197 2 3.788 . . . . . . . . . . . . . 20051 1 198 1 2.056 . . . . . . . . . . . . . 20051 1 198 2 3.597 . . . . . . . . . . . . . 20051 1 199 1 1.979 . . . . . . . . . . . . . 20051 1 199 2 3.597 . . . . . . . . . . . . . 20051 1 200 1 3.6 . . . . . . . . . . . . . 20051 1 200 2 3.79 . . . . . . . . . . . . . 20051 1 201 1 2.061 . . . . . . . . . . . . . 20051 1 201 2 4.431 . . . . . . . . . . . . . 20051 1 202 1 1.972 . . . . . . . . . . . . . 20051 1 202 2 2.303 . . . . . . . . . . . . . 20051 1 203 1 1.972 . . . . . . . . . . . . . 20051 1 203 2 7.714 . . . . . . . . . . . . . 20051 1 204 1 2.054 . . . . . . . . . . . . . 20051 1 204 2 7.713 . . . . . . . . . . . . . 20051 1 205 1 3.604 . . . . . . . . . . . . . 20051 1 205 2 7.716 . . . . . . . . . . . . . 20051 1 206 1 4.435 . . . . . . . . . . . . . 20051 1 206 2 7.717 . . . . . . . . . . . . . 20051 1 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Set_ID _Assigned_peak_chem_shift.Magnetization_linkage_ID _Assigned_peak_chem_shift.Assembly_atom_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Contribution_fractional_val _Assigned_peak_chem_shift.Figure_of_merit _Assigned_peak_chem_shift.Assigned_chem_shift_list_ID _Assigned_peak_chem_shift.Atom_chem_shift_ID _Assigned_peak_chem_shift.Entity_assembly_ID _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Ambiguity_code _Assigned_peak_chem_shift.Ambiguity_set_ID _Assigned_peak_chem_shift.Auth_atom_peak_num _Assigned_peak_chem_shift.Auth_entity_ID _Assigned_peak_chem_shift.Auth_seq_ID _Assigned_peak_chem_shift.Auth_comp_ID _Assigned_peak_chem_shift.Auth_atom_ID _Assigned_peak_chem_shift.Auth_ambiguity_code _Assigned_peak_chem_shift.Auth_ambiguity_set_ID _Assigned_peak_chem_shift.Auth_amb_atom_grp_ID _Assigned_peak_chem_shift.Resonance_ID _Assigned_peak_chem_shift.Details _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 . . . 4.289 . . . . . . . . . . . 1 . . . . . . 1 . . 20051 1 1 2 . . . 8.504 . . . . . . . . . . . 3 . . . . . . 1 . . 20051 1 2 1 . . . 3.245 . . . . . . . . . . . 2 . . . . . . 1 . . 20051 1 2 2 . . . 8.503 . . . . . . . . . . . 3 . . . . . . 1 . . 20051 1 3 1 . . . 2.679 . . . . . . . . . . . 5 . . . . . . 1 . . 20051 1 3 2 . . . 8.505 . . . . . . . . . . . 3 . . . . . . 1 . . 20051 1 4 1 . . . 2.794 . . . . . . . . . . . 4 . . . . . . 1 . . 20051 1 4 2 . . . 8.507 . . . . . . . . . . . 3 . . . . . . 1 . . 20051 1 5 1 . . . 4.649 . . . . . . . . . . . 77 . . . . . . 1 . . 20051 1 5 2 . . . 8.301 . . . . . . . . . . . 76 . . . . . . 1 . . 20051 1 6 1 . . . 4.649 . . . . . . . . . . . 77 . . . . . . 1 . . 20051 1 6 2 . . . 8.198 . . . . . . . . . . . 80 . . . . . . 1 . . 20051 1 7 1 . . . 4.509 . . . . . . . . . . . 16 . . . . . . 1 . . 20051 1 7 2 . . . 7.712 . . . . . . . . . . . 15 . . . . . . 1 . . 20051 1 8 1 . . . 4.324 . . . . . . . . . . . 92 . . . . . . 1 . . 20051 1 8 2 . . . 7.777 . . . . . . . . . . . 94 . . . . . . 1 . . 20051 1 9 1 . . . 3.867 . . . . . . . . . . . 28 . . . . . . 1 . . 20051 1 9 2 . . . 8.115 . . . . . . . . . . . 27 . . . . . . 1 . . 20051 1 10 1 . . . 4.185 . . . . . . . . . . . 73 . . . . . . 1 . . 20051 1 10 2 . . . 8.35 . . . . . . . . . . . 72 . . . . . . 1 . . 20051 1 11 1 . . . 4.186 . . . . . . . . . . . 73 . . . . . . 1 . . 20051 1 11 2 . . . 8.296 . . . . . . . . . . . 76 . . . . . . 1 . . 20051 1 12 1 . . . 4.524 . . . . . . . . . . . 20 . . . . . . 1 . . 20051 1 12 2 . . . 8.177 . . . . . . . . . . . 19 . . . . . . 1 . . 20051 1 13 1 . . . 4.54 . . . . . . . . . . . 20 . . . . . . 1 . . 20051 1 13 2 . . . 7.787 . . . . . . . . . . . 22 . . . . . . 1 . . 20051 1 14 1 . . . 4.223 . . . . . . . . . . . 37 . . . . . . 1 . . 20051 1 14 2 . . . 7.861 . . . . . . . . . . . 36 . . . . . . 1 . . 20051 1 15 1 . . . 3.941 . . . . . . . . . . . 30 . . . . . . 1 . . 20051 1 15 2 . . . 7.79 . . . . . . . . . . . 29 . . . . . . 1 . . 20051 1 16 1 . . . 3.851 . . . . . . . . . . . 23 . . . . . . 1 . . 20051 1 16 2 . . . 7.788 . . . . . . . . . . . 22 . . . . . . 1 . . 20051 1 17 1 . . . 3.951 . . . . . . . . . . . 53 . . . . . . 1 . . 20051 1 17 2 . . . 7.925 . . . . . . . . . . . 52 . . . . . . 1 . . 20051 1 18 1 . . . 4.074 . . . . . . . . . . . 51 . . . . . . 1 . . 20051 1 18 2 . . . 8.134 . . . . . . . . . . . 50 . . . . . . 1 . . 20051 1 19 1 . . . 4.316 . . . . . . . . . . . 85 . . . . . . 1 . . 20051 1 19 2 . . . 8.031 . . . . . . . . . . . 91 . . . . . . 1 . . 20051 1 20 1 . . . 4.365 . . . . . . . . . . . 47 . . . . . . 1 . . 20051 1 20 2 . . . 8.095 . . . . . . . . . . . 46 . . . . . . 1 . . 20051 1 21 1 . . . 4.502 . . . . . . . . . . . 7 . . . . . . 1 . . 20051 1 21 2 . . . 8.152 . . . . . . . . . . . 6 . . . . . . 1 . . 20051 1 22 1 . . . 4.331 . . . . . . . . . . . 81 . . . . . . 1 . . 20051 1 22 2 . . . 8.198 . . . . . . . . . . . 80 . . . . . . 1 . . 20051 1 23 1 . . . 4.322 . . . . . . . . . . . 85 . . . . . . 1 . . 20051 1 23 2 . . . 8.263 . . . . . . . . . . . 84 . . . . . . 1 . . 20051 1 24 1 . . . 4.162 . . . . . . . . . . . 69 . . . . . . 1 . . 20051 1 24 2 . . . 8.201 . . . . . . . . . . . 68 . . . . . . 1 . . 20051 1 25 1 . . . 4.409 . . . . . . . . . . . 64 . . . . . . 1 . . 20051 1 25 2 . . . 8.141 . . . . . . . . . . . 63 . . . . . . 1 . . 20051 1 26 1 . . . 4.298 . . . . . . . . . . . 42 . . . . . . 1 . . 20051 1 26 2 . . . 8.358 . . . . . . . . . . . 41 . . . . . . 1 . . 20051 1 27 1 . . . 4.213 . . . . . . . . . . . 58 . . . . . . 1 . . 20051 1 27 2 . . . 8.342 . . . . . . . . . . . 57 . . . . . . 1 . . 20051 1 28 1 . . . 4.409 . . . . . . . . . . . 64 . . . . . . 1 . . 20051 1 28 2 . . . 8.2 . . . . . . . . . . . 68 . . . . . . 1 . . 20051 1 29 1 . . . 4.295 . . . . . . . . . . . 42 . . . . . . 1 . . 20051 1 29 2 . . . 8.095 . . . . . . . . . . . 46 . . . . . . 1 . . 20051 1 30 1 . . . 4.065 . . . . . . . . . . . 48 . . . . . . 1 . . 20051 1 30 2 . . . 8.097 . . . . . . . . . . . 46 . . . . . . 1 . . 20051 1 31 1 . . . 4.007 . . . . . . . . . . . 49 . . . . . . 1 . . 20051 1 31 2 . . . 8.096 . . . . . . . . . . . 46 . . . . . . 1 . . 20051 1 32 1 . . . 3.846 . . . . . . . . . . . 83 . . . . . . 1 . . 20051 1 32 2 . . . 8.194 . . . . . . . . . . . 80 . . . . . . 1 . . 20051 1 33 1 . . . 3.94 . . . . . . . . . . . 82 . . . . . . 1 . . 20051 1 33 2 . . . 8.198 . . . . . . . . . . . 80 . . . . . . 1 . . 20051 1 34 1 . . . 3.94 . . . . . . . . . . . 82 . . . . . . 1 . . 20051 1 34 2 . . . 8.261 . . . . . . . . . . . 84 . . . . . . 1 . . 20051 1 35 1 . . . 3.952 . . . . . . . . . . . 53 . . . . . . 1 . . 20051 1 35 2 . . . 8.339 . . . . . . . . . . . 57 . . . . . . 1 . . 20051 1 36 1 . . . 3.846 . . . . . . . . . . . 83 . . . . . . 1 . . 20051 1 36 2 . . . 8.26 . . . . . . . . . . . 84 . . . . . . 1 . . 20051 1 37 1 . . . 3.849 . . . . . . . . . . . 23 . . . . . . 1 . . 20051 1 37 2 . . . 8.356 . . . . . . . . . . . 41 . . . . . . 1 . . 20051 1 38 1 . . . 4.07 . . . . . . . . . . . 51 . . . . . . 1 . . 20051 1 38 2 . . . 8.338 . . . . . . . . . . . 57 . . . . . . 1 . . 20051 1 39 1 . . . 4.366 . . . . . . . . . . . 47 . . . . . . 1 . . 20051 1 39 2 . . . 8.344 . . . . . . . . . . . 57 . . . . . . 1 . . 20051 1 40 1 . . . 4.222 . . . . . . . . . . . 37 . . . . . . 1 . . 20051 1 40 2 . . . 8.135 . . . . . . . . . . . 50 . . . . . . 1 . . 20051 1 41 1 . . . 4.074 . . . . . . . . . . . 51 . . . . . . 1 . . 20051 1 41 2 . . . 8.203 . . . . . . . . . . . 68 . . . . . . 1 . . 20051 1 42 1 . . . 4.296 . . . . . . . . . . . 42 . . . . . . 1 . . 20051 1 42 2 . . . 7.932 . . . . . . . . . . . 52 . . . . . . 1 . . 20051 1 43 1 . . . 4.074 . . . . . . . . . . . 51 . . . . . . 1 . . 20051 1 43 2 . . . 7.927 . . . . . . . . . . . 52 . . . . . . 1 . . 20051 1 44 1 . . . 3.946 . . . . . . . . . . . 30 . . . . . . 1 . . 20051 1 44 2 . . . 7.863 . . . . . . . . . . . 36 . . . . . . 1 . . 20051 1 45 1 . . . 3.849 . . . . . . . . . . . 23 . . . . . . 1 . . 20051 1 45 2 . . . 7.861 . . . . . . . . . . . 36 . . . . . . 1 . . 20051 1 46 1 . . . 3.168 . . . . . . . . . . . 17 . . . . . . 1 . . 20051 1 46 2 . . . 7.715 . . . . . . . . . . . 15 . . . . . . 1 . . 20051 1 47 1 . . . 3.158 . . . . . . . . . . . 17 . . . . . . 1 . . 20051 1 47 2 . . . 8.178 . . . . . . . . . . . 19 . . . . . . 1 . . 20051 1 48 1 . . . 3.139 . . . . . . . . . . . 66 . . . . . . 1 . . 20051 1 48 2 . . . 8.142 . . . . . . . . . . . 63 . . . . . . 1 . . 20051 1 49 1 . . . 3.22 . . . . . . . . . . . 65 . . . . . . 1 . . 20051 1 49 2 . . . 8.143 . . . . . . . . . . . 63 . . . . . . 1 . . 20051 1 50 1 . . . 3.22 . . . . . . . . . . . 65 . . . . . . 1 . . 20051 1 50 2 . . . 8.199 . . . . . . . . . . . 68 . . . . . . 1 . . 20051 1 51 1 . . . 3.254 . . . . . . . . . . . 79 . . . . . . 1 . . 20051 1 51 2 . . . 8.295 . . . . . . . . . . . 76 . . . . . . 1 . . 20051 1 52 1 . . . 3.37 . . . . . . . . . . . 78 . . . . . . 1 . . 20051 1 52 2 . . . 8.295 . . . . . . . . . . . 76 . . . . . . 1 . . 20051 1 53 1 . . . 3.371 . . . . . . . . . . . 78 . . . . . . 1 . . 20051 1 53 2 . . . 8.193 . . . . . . . . . . . 80 . . . . . . 1 . . 20051 1 54 1 . . . 3.254 . . . . . . . . . . . 79 . . . . . . 1 . . 20051 1 54 2 . . . 8.198 . . . . . . . . . . . 80 . . . . . . 1 . . 20051 1 55 1 . . . 2.845 . . . . . . . . . . . 21 . . . . . . 1 . . 20051 1 55 2 . . . 8.178 . . . . . . . . . . . 19 . . . . . . 1 . . 20051 1 56 1 . . . 2.844 . . . . . . . . . . . 21 . . . . . . 1 . . 20051 1 56 2 . . . 7.794 . . . . . . . . . . . 22 . . . . . . 1 . . 20051 1 57 1 . . . 2.312 . . . . . . . . . . . 14 . . . . . . 1 . . 20051 1 57 2 . . . 7.713 . . . . . . . . . . . 15 . . . . . . 1 . . 20051 1 58 1 . . . 1.32 . . . . . . . . . . . 8 . . . . . . 1 . . 20051 1 58 2 . . . 7.717 . . . . . . . . . . . 15 . . . . . . 1 . . 20051 1 59 1 . . . 2.157 . . . . . . . . . . . 24 . . . . . . 1 . . 20051 1 59 2 . . . 7.79 . . . . . . . . . . . 22 . . . . . . 1 . . 20051 1 60 1 . . . 1.916 . . . . . . . . . . . 31 . . . . . . 1 . . 20051 1 60 2 . . . 7.791 . . . . . . . . . . . 29 . . . . . . 1 . . 20051 1 61 1 . . . 1.715 . . . . . . . . . . . 96 . . . . . . 1 . . 20051 1 61 2 . . . 7.775 . . . . . . . . . . . 94 . . . . . . 1 . . 20051 1 62 1 . . . 1.542 . . . . . . . . . . . 32 . . . . . . 1 . . 20051 1 62 2 . . . 7.79 . . . . . . . . . . . 29 . . . . . . 1 . . 20051 1 63 1 . . . 1.467 . . . . . . . . . . . 93 . . . . . . 1 . . 20051 1 63 2 . . . 7.774 . . . . . . . . . . . 94 . . . . . . 1 . . 20051 1 64 1 . . . 1.187 . . . . . . . . . . . 33 . . . . . . 1 . . 20051 1 64 2 . . . 7.79 . . . . . . . . . . . 29 . . . . . . 1 . . 20051 1 65 1 . . . 1.042 . . . . . . . . . . . 25 . . . . . . 1 . . 20051 1 65 2 . . . 7.789 . . . . . . . . . . . 22 . . . . . . 1 . . 20051 1 66 1 . . . 0.918 . . . . . . . . . . . 34 . . . . . . 1 . . 20051 1 66 2 . . . 7.792 . . . . . . . . . . . 29 . . . . . . 1 . . 20051 1 67 1 . . . 2.157 . . . . . . . . . . . 24 . . . . . . 1 . . 20051 1 67 2 . . . 3.845 . . . . . . . . . . . 23 . . . . . . 1 . . 20051 1 68 1 . . . 1.973 . . . . . . . . . . . 38 . . . . . . 1 . . 20051 1 68 2 . . . 3.847 . . . . . . . . . . . 23 . . . . . . 1 . . 20051 1 69 1 . . . 1.805 . . . . . . . . . . . 44 . . . . . . 1 . . 20051 1 69 2 . . . 3.842 . . . . . . . . . . . 23 . . . . . . 1 . . 20051 1 70 1 . . . 1.044 . . . . . . . . . . . 25 . . . . . . 1 . . 20051 1 70 2 . . . 3.846 . . . . . . . . . . . 23 . . . . . . 1 . . 20051 1 71 1 . . . 0.989 . . . . . . . . . . . 26 . . . . . . 1 . . 20051 1 71 2 . . . 3.847 . . . . . . . . . . . 23 . . . . . . 1 . . 20051 1 72 1 . . . 0.989 . . . . . . . . . . . 35 . . . . . . 1 . . 20051 1 72 2 . . . 3.946 . . . . . . . . . . . 30 . . . . . . 1 . . 20051 1 73 1 . . . 1.538 . . . . . . . . . . . 32 . . . . . . 1 . . 20051 1 73 2 . . . 3.941 . . . . . . . . . . . 30 . . . . . . 1 . . 20051 1 74 1 . . . 1.187 . . . . . . . . . . . 33 . . . . . . 1 . . 20051 1 74 2 . . . 3.936 . . . . . . . . . . . 30 . . . . . . 1 . . 20051 1 75 1 . . . 0.905 . . . . . . . . . . . 45 . . . . . . 1 . . 20051 1 75 2 . . . 3.842 . . . . . . . . . . . 23 . . . . . . 1 . . 20051 1 76 1 . . . 0.921 . . . . . . . . . . . 34 . . . . . . 1 . . 20051 1 76 2 . . . 7.861 . . . . . . . . . . . 36 . . . . . . 1 . . 20051 1 77 1 . . . 1.186 . . . . . . . . . . . 33 . . . . . . 1 . . 20051 1 77 2 . . . 7.855 . . . . . . . . . . . 36 . . . . . . 1 . . 20051 1 78 1 . . . 1.916 . . . . . . . . . . . 31 . . . . . . 1 . . 20051 1 78 2 . . . 7.861 . . . . . . . . . . . 36 . . . . . . 1 . . 20051 1 79 1 . . . 1.97 . . . . . . . . . . . 38 . . . . . . 1 . . 20051 1 79 2 . . . 7.861 . . . . . . . . . . . 36 . . . . . . 1 . . 20051 1 80 1 . . . 1.577 . . . . . . . . . . . 39 . . . . . . 1 . . 20051 1 80 2 . . . 7.858 . . . . . . . . . . . 36 . . . . . . 1 . . 20051 1 81 1 . . . 1.977 . . . . . . . . . . . 38 . . . . . . 1 . . 20051 1 81 2 . . . 8.364 . . . . . . . . . . . 41 . . . . . . 1 . . 20051 1 82 1 . . . 1.808 . . . . . . . . . . . 44 . . . . . . 1 . . 20051 1 82 2 . . . 8.364 . . . . . . . . . . . 41 . . . . . . 1 . . 20051 1 83 1 . . . 1.61 . . . . . . . . . . . 43 . . . . . . 1 . . 20051 1 83 2 . . . 8.365 . . . . . . . . . . . 41 . . . . . . 1 . . 20051 1 84 1 . . . 0.894 . . . . . . . . . . . 45 . . . . . . 1 . . 20051 1 84 2 . . . 8.364 . . . . . . . . . . . 41 . . . . . . 1 . . 20051 1 85 1 . . . 0.896 . . . . . . . . . . . 45 . . . . . . 1 . . 20051 1 85 2 . . . 8.096 . . . . . . . . . . . 46 . . . . . . 1 . . 20051 1 86 1 . . . 1.609 . . . . . . . . . . . 43 . . . . . . 1 . . 20051 1 86 2 . . . 8.095 . . . . . . . . . . . 46 . . . . . . 1 . . 20051 1 87 1 . . . 1.808 . . . . . . . . . . . 44 . . . . . . 1 . . 20051 1 87 2 . . . 8.095 . . . . . . . . . . . 46 . . . . . . 1 . . 20051 1 88 1 . . . 2.158 . . . . . . . . . . . 24 . . . . . . 1 . . 20051 1 88 2 . . . 8.118 . . . . . . . . . . . 27 . . . . . . 1 . . 20051 1 89 1 . . . 0.989 . . . . . . . . . . . 26 . . . . . . 1 . . 20051 1 89 2 . . . 8.121 . . . . . . . . . . . 27 . . . . . . 1 . . 20051 1 90 1 . . . 1.051 . . . . . . . . . . . 25 . . . . . . 1 . . 20051 1 90 2 . . . 8.121 . . . . . . . . . . . 27 . . . . . . 1 . . 20051 1 91 1 . . . 1.32 . . . . . . . . . . . 8 . . . . . . 1 . . 20051 1 91 2 . . . 8.147 . . . . . . . . . . . 6 . . . . . . 1 . . 20051 1 92 1 . . . 1.461 . . . . . . . . . . . 93 . . . . . . 1 . . 20051 1 92 2 . . . 8.03 . . . . . . . . . . . 91 . . . . . . 1 . . 20051 1 93 1 . . . 2.242 . . . . . . . . . . . 54 . . . . . . 1 . . 20051 1 93 2 . . . 7.927 . . . . . . . . . . . 52 . . . . . . 1 . . 20051 1 94 1 . . . 1.088 . . . . . . . . . . . 55 . . . . . . 1 . . 20051 1 94 2 . . . 7.926 . . . . . . . . . . . 52 . . . . . . 1 . . 20051 1 95 1 . . . 0.989 . . . . . . . . . . . 56 . . . . . . 1 . . 20051 1 95 2 . . . 7.928 . . . . . . . . . . . 52 . . . . . . 1 . . 20051 1 96 1 . . . 0.988 . . . . . . . . . . . 56 . . . . . . 1 . . 20051 1 96 2 . . . 8.338 . . . . . . . . . . . 57 . . . . . . 1 . . 20051 1 97 1 . . . 1.085 . . . . . . . . . . . 55 . . . . . . 1 . . 20051 1 97 2 . . . 8.336 . . . . . . . . . . . 57 . . . . . . 1 . . 20051 1 98 1 . . . 2.239 . . . . . . . . . . . 54 . . . . . . 1 . . 20051 1 98 2 . . . 8.34 . . . . . . . . . . . 57 . . . . . . 1 . . 20051 1 99 1 . . . 2.112 . . . . . . . . . . . 74 . . . . . . 1 . . 20051 1 99 2 . . . 8.348 . . . . . . . . . . . 72 . . . . . . 1 . . 20051 1 100 1 . . . 2.209 . . . . . . . . . . . 70 . . . . . . 1 . . 20051 1 100 2 . . . 8.202 . . . . . . . . . . . 68 . . . . . . 1 . . 20051 1 101 1 . . . 2.108 . . . . . . . . . . . 74 . . . . . . 1 . . 20051 1 101 2 . . . 8.293 . . . . . . . . . . . 76 . . . . . . 1 . . 20051 1 102 1 . . . 2.393 . . . . . . . . . . . 62 . . . . . . 1 . . 20051 1 102 2 . . . 8.338 . . . . . . . . . . . 57 . . . . . . 1 . . 20051 1 103 1 . . . 2.462 . . . . . . . . . . . 90 . . . . . . 1 . . 20051 1 103 2 . . . 8.263 . . . . . . . . . . . 84 . . . . . . 1 . . 20051 1 104 1 . . . 2.499 . . . . . . . . . . . 75 . . . . . . 1 . . 20051 1 104 2 . . . 8.352 . . . . . . . . . . . 72 . . . . . . 1 . . 20051 1 105 1 . . . 2.119 . . . . . . . . . . . 61 . . . . . . 1 . . 20051 1 105 2 . . . 8.142 . . . . . . . . . . . 63 . . . . . . 1 . . 20051 1 106 1 . . . 2.195 . . . . . . . . . . . 86 . . . . . . 1 . . 20051 1 106 2 . . . 8.261 . . . . . . . . . . . 84 . . . . . . 1 . . 20051 1 107 1 . . . 2.194 . . . . . . . . . . . 86 . . . . . . 1 . . 20051 1 107 2 . . . 8.026 . . . . . . . . . . . 91 . . . . . . 1 . . 20051 1 108 1 . . . 2.098 . . . . . . . . . . . 87 . . . . . . 1 . . 20051 1 108 2 . . . 8.03 . . . . . . . . . . . 91 . . . . . . 1 . . 20051 1 109 1 . . . 2.103 . . . . . . . . . . . 87 . . . . . . 1 . . 20051 1 109 2 . . . 8.261 . . . . . . . . . . . 84 . . . . . . 1 . . 20051 1 110 1 . . . 2.48 . . . . . . . . . . . 71 . . . . . . 1 . . 20051 1 110 2 . . . 8.202 . . . . . . . . . . . 68 . . . . . . 1 . . 20051 1 111 1 . . . 7.931 . . . . . . . . . . . 52 . . . . . . 1 . . 20051 1 111 2 . . . 8.336 . . . . . . . . . . . 57 . . . . . . 1 . . 20051 1 112 1 . . . 7.863 . . . . . . . . . . . 36 . . . . . . 1 . . 20051 1 112 2 . . . 8.364 . . . . . . . . . . . 41 . . . . . . 1 . . 20051 1 113 1 . . . 8.028 . . . . . . . . . . . 91 . . . . . . 1 . . 20051 1 113 2 . . . 8.255 . . . . . . . . . . . 84 . . . . . . 1 . . 20051 1 114 1 . . . 8.143 . . . . . . . . . . . 63 . . . . . . 1 . . 20051 1 114 2 . . . 8.336 . . . . . . . . . . . 57 . . . . . . 1 . . 20051 1 115 1 . . . 8.202 . . . . . . . . . . . 68 . . . . . . 1 . . 20051 1 115 2 . . . 8.352 . . . . . . . . . . . 72 . . . . . . 1 . . 20051 1 116 1 . . . 7.79 . . . . . . . . . . . 22 . . . . . . 1 . . 20051 1 116 2 . . . 8.178 . . . . . . . . . . . 19 . . . . . . 1 . . 20051 1 117 1 . . . 7.791 . . . . . . . . . . . 29 . . . . . . 1 . . 20051 1 117 2 . . . 8.113 . . . . . . . . . . . 27 . . . . . . 1 . . 20051 1 118 1 . . . 7.929 . . . . . . . . . . . 52 . . . . . . 1 . . 20051 1 118 2 . . . 8.133 . . . . . . . . . . . 50 . . . . . . 1 . . 20051 1 119 1 . . . 7.716 . . . . . . . . . . . 15 . . . . . . 1 . . 20051 1 119 2 . . . 8.175 . . . . . . . . . . . 19 . . . . . . 1 . . 20051 1 120 1 . . . 7.781 . . . . . . . . . . . 94 . . . . . . 1 . . 20051 1 120 2 . . . 8.023 . . . . . . . . . . . 91 . . . . . . 1 . . 20051 1 121 1 . . . 8.195 . . . . . . . . . . . 76 . . . . . . 1 . . 20051 1 121 2 . . . 8.292 . . . . . . . . . . . 80 . . . . . . 1 . . 20051 1 122 1 . . . 3.253 . . . . . . . . . . . 79 . . . . . . 1 . . 20051 1 122 2 . . . 4.666 . . . . . . . . . . . 77 . . . . . . 1 . . 20051 1 123 1 . . . 3.176 . . . . . . . . . . . 17 . . . . . . 1 . . 20051 1 123 2 . . . 4.523 . . . . . . . . . . . 20 . . . . . . 1 . . 20051 1 124 1 . . . 3.224 . . . . . . . . . . . 65 . . . . . . 1 . . 20051 1 124 2 . . . 4.411 . . . . . . . . . . . 64 . . . . . . 1 . . 20051 1 125 1 . . . 3.137 . . . . . . . . . . . 66 . . . . . . 1 . . 20051 1 125 2 . . . 4.416 . . . . . . . . . . . 64 . . . . . . 1 . . 20051 1 126 1 . . . 3.249 . . . . . . . . . . . 2 . . . . . . 1 . . 20051 1 126 2 . . . 4.281 . . . . . . . . . . . 1 . . . . . . 1 . . 20051 1 127 1 . . . 3.139 . . . . . . . . . . . 66 . . . . . . 1 . . 20051 1 127 2 . . . 4.071 . . . . . . . . . . . 51 . . . . . . 1 . . 20051 1 128 1 . . . 3.223 . . . . . . . . . . . 65 . . . . . . 1 . . 20051 1 128 2 . . . 4.071 . . . . . . . . . . . 51 . . . . . . 1 . . 20051 1 129 1 . . . 2.844 . . . . . . . . . . . 21 . . . . . . 1 . . 20051 1 129 2 . . . 4.521 . . . . . . . . . . . 20 . . . . . . 1 . . 20051 1 130 1 . . . 2.31 . . . . . . . . . . . 14 . . . . . . 1 . . 20051 1 130 2 . . . 4.431 . . . . . . . . . . . 9 . . . . . . 1 . . 20051 1 131 1 . . . 1.32 . . . . . . . . . . . 8 . . . . . . 1 . . 20051 1 131 2 . . . 4.522 . . . . . . . . . . . 20 . . . . . . 1 . . 20051 1 132 1 . . . 2.118 . . . . . . . . . . . 61 . . . . . . 1 . . 20051 1 132 2 . . . 4.363 . . . . . . . . . . . 47 . . . . . . 1 . . 20051 1 133 1 . . . 2.103 . . . . . . . . . . . 87 . . . . . . 1 . . 20051 1 133 2 . . . 4.323 . . . . . . . . . . . 85 . . . . . . 1 . . 20051 1 134 1 . . . 2.199 . . . . . . . . . . . 86 . . . . . . 1 . . 20051 1 134 2 . . . 4.324 . . . . . . . . . . . 85 . . . . . . 1 . . 20051 1 135 1 . . . 1.721 . . . . . . . . . . . 96 . . . . . . 1 . . 20051 1 135 2 . . . 4.329 . . . . . . . . . . . 81 . . . . . . 1 . . 20051 1 136 1 . . . 1.463 . . . . . . . . . . . 93 . . . . . . 1 . . 20051 1 136 2 . . . 4.317 . . . . . . . . . . . 92 . . . . . . 1 . . 20051 1 137 1 . . . 1.804 . . . . . . . . . . . 44 . . . . . . 1 . . 20051 1 137 2 . . . 3.884 . . . . . . . . . . . 28 . . . . . . 1 . . 20051 1 138 1 . . . 1.8 . . . . . . . . . . . 44 . . . . . . 1 . . 20051 1 138 2 . . . 4.3 . . . . . . . . . . . 42 . . . . . . 1 . . 20051 1 139 1 . . . 1.582 . . . . . . . . . . . 39 . . . . . . 1 . . 20051 1 139 2 . . . 4.226 . . . . . . . . . . . 37 . . . . . . 1 . . 20051 1 140 1 . . . 3.848 . . . . . . . . . . . 83 . . . . . . 1 . . 20051 1 140 2 . . . 4.334 . . . . . . . . . . . 81 . . . . . . 1 . . 20051 1 141 1 . . . 3.849 . . . . . . . . . . . 83 . . . . . . 1 . . 20051 1 141 2 . . . 4.156 . . . . . . . . . . . 69 . . . . . . 1 . . 20051 1 142 1 . . . 4.068 . . . . . . . . . . . 48 . . . . . . 1 . . 20051 1 142 2 . . . 4.368 . . . . . . . . . . . 47 . . . . . . 1 . . 20051 1 143 1 . . . 2.233 . . . . . . . . . . . 54 . . . . . . 1 . . 20051 1 143 2 . . . 4.297 . . . . . . . . . . . 42 . . . . . . 1 . . 20051 1 144 1 . . . 2.211 . . . . . . . . . . . 70 . . . . . . 1 . . 20051 1 144 2 . . . 4.156 . . . . . . . . . . . 69 . . . . . . 1 . . 20051 1 145 1 . . . 2.396 . . . . . . . . . . . 62 . . . . . . 1 . . 20051 1 145 2 . . . 4.209 . . . . . . . . . . . 58 . . . . . . 1 . . 20051 1 146 1 . . . 2.479 . . . . . . . . . . . 71 . . . . . . 1 . . 20051 1 146 2 . . . 4.159 . . . . . . . . . . . 69 . . . . . . 1 . . 20051 1 147 1 . . . 2.109 . . . . . . . . . . . 74 . . . . . . 1 . . 20051 1 147 2 . . . 4.205 . . . . . . . . . . . 58 . . . . . . 1 . . 20051 1 148 1 . . . 1.974 . . . . . . . . . . . 38 . . . . . . 1 . . 20051 1 148 2 . . . 4.23 . . . . . . . . . . . 37 . . . . . . 1 . . 20051 1 149 1 . . . 1.484 . . . . . . . . . . . 40 . . . . . . 1 . . 20051 1 149 2 . . . 7.858 . . . . . . . . . . . 36 . . . . . . 1 . . 20051 1 150 1 . . . 1.48 . . . . . . . . . . . 40 . . . . . . 1 . . 20051 1 150 2 . . . 4.224 . . . . . . . . . . . 37 . . . . . . 1 . . 20051 1 151 1 . . . 2.157 . . . . . . . . . . . 24 . . . . . . 1 . . 20051 1 151 2 . . . 3.882 . . . . . . . . . . . 28 . . . . . . 1 . . 20051 1 152 1 . . . 0.99 . . . . . . . . . . . 56 . . . . . . 1 . . 20051 1 152 2 . . . 4.212 . . . . . . . . . . . 58 . . . . . . 1 . . 20051 1 153 1 . . . 0.919 . . . . . . . . . . . 34 . . . . . . 1 . . 20051 1 153 2 . . . 4.222 . . . . . . . . . . . 37 . . . . . . 1 . . 20051 1 154 1 . . . 0.882 . . . . . . . . . . . 45 . . . . . . 1 . . 20051 1 154 2 . . . 4.298 . . . . . . . . . . . 42 . . . . . . 1 . . 20051 1 155 1 . . . 1.316 . . . . . . . . . . . 8 . . . . . . 1 . . 20051 1 155 2 . . . 2.845 . . . . . . . . . . . 21 . . . . . . 1 . . 20051 1 156 1 . . . 0.894 . . . . . . . . . . . 45 . . . . . . 1 . . 20051 1 156 2 . . . 1.796 . . . . . . . . . . . 44 . . . . . . 1 . . 20051 1 157 1 . . . 0.92 . . . . . . . . . . . 34 . . . . . . 1 . . 20051 1 157 2 . . . 1.911 . . . . . . . . . . . 31 . . . . . . 1 . . 20051 1 158 1 . . . 0.896 . . . . . . . . . . . 45 . . . . . . 1 . . 20051 1 158 2 . . . 1.605 . . . . . . . . . . . 43 . . . . . . 1 . . 20051 1 159 1 . . . 1.188 . . . . . . . . . . . 33 . . . . . . 1 . . 20051 1 159 2 . . . 1.529 . . . . . . . . . . . 32 . . . . . . 1 . . 20051 1 160 1 . . . 1.194 . . . . . . . . . . . 33 . . . . . . 1 . . 20051 1 160 2 . . . 1.897 . . . . . . . . . . . 31 . . . . . . 1 . . 20051 1 161 1 . . . 1.087 . . . . . . . . . . . 55 . . . . . . 1 . . 20051 1 161 2 . . . 2.238 . . . . . . . . . . . 54 . . . . . . 1 . . 20051 1 162 1 . . . 0.99 . . . . . . . . . . . 26 . . . . . . 1 . . 20051 1 162 2 . . . 2.163 . . . . . . . . . . . 24 . . . . . . 1 . . 20051 1 163 1 . . . 1.046 . . . . . . . . . . . 25 . . . . . . 1 . . 20051 1 163 2 . . . 2.163 . . . . . . . . . . . 24 . . . . . . 1 . . 20051 1 164 1 . . . 1.612 . . . . . . . . . . . 43 . . . . . . 1 . . 20051 1 164 2 . . . 1.802 . . . . . . . . . . . 44 . . . . . . 1 . . 20051 1 165 1 . . . 1.581 . . . . . . . . . . . 39 . . . . . . 1 . . 20051 1 165 2 . . . 1.951 . . . . . . . . . . . 38 . . . . . . 1 . . 20051 1 166 1 . . . 2.112 . . . . . . . . . . . 61 . . . . . . 1 . . 20051 1 166 2 . . . 2.388 . . . . . . . . . . . 62 . . . . . . 1 . . 20051 1 167 1 . . . 2.205 . . . . . . . . . . . 86 . . . . . . 1 . . 20051 1 167 2 . . . 2.457 . . . . . . . . . . . 90 . . . . . . 1 . . 20051 1 168 1 . . . 2.112 . . . . . . . . . . . 74 . . . . . . 1 . . 20051 1 168 2 . . . 2.501 . . . . . . . . . . . 75 . . . . . . 1 . . 20051 1 169 1 . . . 2.678 . . . . . . . . . . . 5 . . . . . . 1 . . 20051 1 169 2 . . . 2.795 . . . . . . . . . . . 4 . . . . . . 1 . . 20051 1 170 1 . . . 3.14 . . . . . . . . . . . 66 . . . . . . 1 . . 20051 1 170 2 . . . 3.34 . . . . . . . . . . . 78 . . . . . . 1 . . 20051 1 171 1 . . . 3.254 . . . . . . . . . . . 79 . . . . . . 1 . . 20051 1 171 2 . . . 3.361 . . . . . . . . . . . 78 . . . . . . 1 . . 20051 1 172 1 . . . 1.92 . . . . . . . . . . . 31 . . . . . . 1 . . 20051 1 172 2 . . . 3.939 . . . . . . . . . . . 30 . . . . . . 1 . . 20051 1 173 1 . . . 1.593 . . . . . . . . . . . 39 . . . . . . 1 . . 20051 1 173 2 . . . 3.842 . . . . . . . . . . . 23 . . . . . . 1 . . 20051 1 174 1 . . . 1.087 . . . . . . . . . . . 55 . . . . . . 1 . . 20051 1 174 2 . . . 4.071 . . . . . . . . . . . 51 . . . . . . 1 . . 20051 1 175 1 . . . 1.088 . . . . . . . . . . . 55 . . . . . . 1 . . 20051 1 175 2 . . . 4.295 . . . . . . . . . . . 42 . . . . . . 1 . . 20051 1 176 1 . . . 0.92 . . . . . . . . . . . 34 . . . . . . 1 . . 20051 1 176 2 . . . 3.945 . . . . . . . . . . . 30 . . . . . . 1 . . 20051 1 177 1 . . . 0.99 . . . . . . . . . . . 56 . . . . . . 1 . . 20051 1 177 2 . . . 4.069 . . . . . . . . . . . 51 . . . . . . 1 . . 20051 1 178 1 . . . 1.085 . . . . . . . . . . . 55 . . . . . . 1 . . 20051 1 178 2 . . . 3.951 . . . . . . . . . . . 53 . . . . . . 1 . . 20051 1 179 1 . . . 1.605 . . . . . . . . . . . 43 . . . . . . 1 . . 20051 1 179 2 . . . 4.298 . . . . . . . . . . . 42 . . . . . . 1 . . 20051 1 180 1 . . . 2.241 . . . . . . . . . . . 54 . . . . . . 1 . . 20051 1 180 2 . . . 3.945 . . . . . . . . . . . 53 . . . . . . 1 . . 20051 1 181 1 . . . 4.422 . . . . . . . . . . . 64 . . . . . . 1 . . 20051 1 181 2 . . . 7.156 . . . . . . . . . . . 67 . . . . . . 1 . . 20051 1 182 1 . . . 3.217 . . . . . . . . . . . 65 . . . . . . 1 . . 20051 1 182 2 . . . 7.155 . . . . . . . . . . . 67 . . . . . . 1 . . 20051 1 183 1 . . . 3.134 . . . . . . . . . . . 66 . . . . . . 1 . . 20051 1 183 2 . . . 7.156 . . . . . . . . . . . 67 . . . . . . 1 . . 20051 1 184 1 . . . 3.158 . . . . . . . . . . . 17 . . . . . . 1 . . 20051 1 184 2 . . . 7.252 . . . . . . . . . . . 18 . . . . . . 1 . . 20051 1 185 1 . . . 4.516 . . . . . . . . . . . 16 . . . . . . 1 . . 20051 1 185 2 . . . 7.255 . . . . . . . . . . . 18 . . . . . . 1 . . 20051 1 186 1 . . . 6.701 . . . . . . . . . . . 59 . . . . . . 1 . . 20051 1 186 2 . . . 7.185 . . . . . . . . . . . 60 . . . . . . 1 . . 20051 1 187 1 . . . 6.874 . . . . . . . . . . . 88 . . . . . . 1 . . 20051 1 187 2 . . . 7.624 . . . . . . . . . . . 89 . . . . . . 1 . . 20051 1 188 1 . . . 6.874 . . . . . . . . . . . 88 . . . . . . 1 . . 20051 1 188 2 . . . 8.034 . . . . . . . . . . . 91 . . . . . . 1 . . 20051 1 189 1 . . . 2.394 . . . . . . . . . . . 62 . . . . . . 1 . . 20051 1 189 2 . . . 7.186 . . . . . . . . . . . 60 . . . . . . 1 . . 20051 1 190 1 . . . 4.433 . . . . . . . . . . . 9 . . . . . . 1 . . 20051 1 190 2 . . . 7.793 . . . . . . . . . . . 22 . . . . . . 1 . . 20051 1 191 1 . . . 4.512 . . . . . . . . . . . 16 . . . . . . 1 . . 20051 1 191 2 . . . 8.118 . . . . . . . . . . . 27 . . . . . . 1 . . 20051 1 192 1 . . . 4.41 . . . . . . . . . . . 64 . . . . . . 1 . . 20051 1 192 2 . . . 8.289 . . . . . . . . . . . 76 . . . . . . 1 . . 20051 1 193 1 . . . 1.042 . . . . . . . . . . . 25 . . . . . . 1 . . 20051 1 193 2 . . . 2.842 . . . . . . . . . . . 21 . . . . . . 1 . . 20051 1 194 1 . . . 1.32 . . . . . . . . . . . 8 . . . . . . 1 . . 20051 1 194 2 . . . 3.79 . . . . . . . . . . . 10 . . . . . . 1 . . 20051 1 195 1 . . . 1.32 . . . . . . . . . . . 8 . . . . . . 1 . . 20051 1 195 2 . . . 3.596 . . . . . . . . . . . 11 . . . . . . 1 . . 20051 1 196 1 . . . 2.056 . . . . . . . . . . . 12 . . . . . . 1 . . 20051 1 196 2 . . . 3.788 . . . . . . . . . . . 10 . . . . . . 1 . . 20051 1 197 1 . . . 1.98 . . . . . . . . . . . 13 . . . . . . 1 . . 20051 1 197 2 . . . 3.788 . . . . . . . . . . . 10 . . . . . . 1 . . 20051 1 198 1 . . . 2.056 . . . . . . . . . . . 12 . . . . . . 1 . . 20051 1 198 2 . . . 3.597 . . . . . . . . . . . 11 . . . . . . 1 . . 20051 1 199 1 . . . 1.979 . . . . . . . . . . . 13 . . . . . . 1 . . 20051 1 199 2 . . . 3.597 . . . . . . . . . . . 11 . . . . . . 1 . . 20051 1 200 1 . . . 3.6 . . . . . . . . . . . 11 . . . . . . 1 . . 20051 1 200 2 . . . 3.79 . . . . . . . . . . . 10 . . . . . . 1 . . 20051 1 201 1 . . . 2.061 . . . . . . . . . . . 12 . . . . . . 1 . . 20051 1 201 2 . . . 4.431 . . . . . . . . . . . 9 . . . . . . 1 . . 20051 1 202 1 . . . 1.972 . . . . . . . . . . . 13 . . . . . . 1 . . 20051 1 202 2 . . . 2.303 . . . . . . . . . . . 14 . . . . . . 1 . . 20051 1 203 1 . . . 1.972 . . . . . . . . . . . 13 . . . . . . 1 . . 20051 1 203 2 . . . 7.714 . . . . . . . . . . . 15 . . . . . . 1 . . 20051 1 204 1 . . . 2.054 . . . . . . . . . . . 12 . . . . . . 1 . . 20051 1 204 2 . . . 7.713 . . . . . . . . . . . 15 . . . . . . 1 . . 20051 1 205 1 . . . 3.604 . . . . . . . . . . . 11 . . . . . . 1 . . 20051 1 205 2 . . . 7.716 . . . . . . . . . . . 15 . . . . . . 1 . . 20051 1 206 1 . . . 4.435 . . . . . . . . . . . 9 . . . . . . 1 . . 20051 1 206 2 . . . 7.717 . . . . . . . . . . . 15 . . . . . . 1 . . 20051 1 stop_ save_ ############################## # Structure determinations # ############################## ########################## # Conformer statistics # ########################## save_conformer_statistics _Conformer_stat_list.Sf_category conformer_statistics _Conformer_stat_list.Sf_framecode conformer_statistics _Conformer_stat_list.Entry_ID 20051 _Conformer_stat_list.ID 1 _Conformer_stat_list.Text_data_format . _Conformer_stat_list.Text_data . _Conformer_stat_list.Original_conformer_stats_file_ID . _Conformer_stat_list.Conf_family_coord_set_ID 1 _Conformer_stat_list.Conf_family_coord_set_label $ensemble_coordinates _Conformer_stat_list.Representative_conformer_ID . _Conformer_stat_list.Representative_conformer_label . _Conformer_stat_list.Conformer_calculated_total_num 200 _Conformer_stat_list.Conformer_submitted_total_num 15 _Conformer_stat_list.Conformer_selection_criteria 'target function' _Conformer_stat_list.Representative_conformer 1 _Conformer_stat_list.Rep_conformer_selection_criteria 'lowest energy' _Conformer_stat_list.Statistical_struct_param_details . _Conformer_stat_list.Details . save_ ##################################### # Conformer family coordinate set # ##################################### save_ensemble_coordinates _Conformer_family_coord_set.Sf_category conformer_family_coord_set _Conformer_family_coord_set.Sf_framecode ensemble_coordinates _Conformer_family_coord_set.Entry_ID 20051 _Conformer_family_coord_set.ID 1 _Conformer_family_coord_set.File_name . _Conformer_family_coord_set.Constraints_PDB_file_ID . _Conformer_family_coord_set.PDB_accession_code . _Conformer_family_coord_set.Sample_condition_list_ID 1 _Conformer_family_coord_set.Sample_condition_list_label $sample_conditions_1 _Conformer_family_coord_set.Atom_site_uncertainty_desc . _Conformer_family_coord_set.Atom_site_ordered_flag_desc . _Conformer_family_coord_set.Details . loop_ _Conformer_family_refinement.Refine_method _Conformer_family_refinement.Refine_details _Conformer_family_refinement.Software_ID _Conformer_family_refinement.Software_label _Conformer_family_refinement.Entry_ID _Conformer_family_refinement.Conformer_family_coord_set_ID 'simulated annealing' . . . 20051 1 'torsion angle dynamics' . . . 20051 1 stop_ loop_ _Conformer_family_coord_set_expt.Experiment_ID _Conformer_family_coord_set_expt.Experiment_name _Conformer_family_coord_set_expt.Sample_ID _Conformer_family_coord_set_expt.Sample_label _Conformer_family_coord_set_expt.Sample_state _Conformer_family_coord_set_expt.Entry_ID _Conformer_family_coord_set_expt.Conformer_family_coord_set_ID . . 1 $sample_1 . 20051 1 stop_ save_ ########################### # Constraint Statistics # ########################### save_constraint_statistics _Constraint_stat_list.Sf_category constraint_statistics _Constraint_stat_list.Sf_framecode constraint_statistics _Constraint_stat_list.Entry_ID 20051 _Constraint_stat_list.ID 1 _Constraint_stat_list.Details . _Constraint_stat_list.Text_data_format . _Constraint_stat_list.Text_data . _Constraint_stat_list.Stats_not_available . _Constraint_stat_list.NOE_interproton_dist_evaluation . _Constraint_stat_list.NOE_pseudoatom_corrections . _Constraint_stat_list.NOE_dist_averaging_method . _Constraint_stat_list.ROE_interproton_dist_evaluation . _Constraint_stat_list.ROE_pseudoatom_corrections . _Constraint_stat_list.ROE_dist_averaging_method . _Constraint_stat_list.NOE_tot_num . _Constraint_stat_list.RDC_tot_num . _Constraint_stat_list.Dihedral_angle_tot_num . _Constraint_stat_list.Protein_dihedral_angle_tot_num . _Constraint_stat_list.NA_dihedral_angle_tot_num . _Constraint_stat_list.NOE_intraresidue_tot_num . _Constraint_stat_list.NOE_sequential_tot_num . _Constraint_stat_list.NOE_medium_range_tot_num . _Constraint_stat_list.NOE_long_range_tot_num . _Constraint_stat_list.NOE_unique_tot_num . _Constraint_stat_list.NOE_intraresidue_unique_tot_num . _Constraint_stat_list.NOE_sequential_unique_tot_num . _Constraint_stat_list.NOE_medium_range_unique_tot_num . _Constraint_stat_list.NOE_long_range_unique_tot_num . _Constraint_stat_list.NOE_unamb_intramol_tot_num . _Constraint_stat_list.NOE_unamb_intermol_tot_num . _Constraint_stat_list.NOE_ambig_intramol_tot_num . _Constraint_stat_list.NOE_ambig_intermol_tot_num . _Constraint_stat_list.NOE_interentity_tot_num . _Constraint_stat_list.NOE_other_tot_num . _Constraint_stat_list.ROE_tot_num . _Constraint_stat_list.ROE_intraresidue_tot_num . _Constraint_stat_list.ROE_sequential_tot_num . _Constraint_stat_list.ROE_medium_range_tot_num . _Constraint_stat_list.ROE_long_range_tot_num . _Constraint_stat_list.ROE_unambig_intramol_tot_num . _Constraint_stat_list.ROE_unambig_intermol_tot_num . _Constraint_stat_list.ROE_ambig_intramol_tot_num . _Constraint_stat_list.ROE_ambig_intermol_tot_num . _Constraint_stat_list.ROE_other_tot_num . _Constraint_stat_list.RDC_HH_tot_num . _Constraint_stat_list.RDC_HNC_tot_num . _Constraint_stat_list.RDC_NH_tot_num . _Constraint_stat_list.RDC_CC_tot_num . _Constraint_stat_list.RDC_CN_i_1_tot_num . _Constraint_stat_list.RDC_CAHA_tot_num . _Constraint_stat_list.RDC_HNHA_tot_num . _Constraint_stat_list.RDC_HNHA_i_1_tot_num . _Constraint_stat_list.RDC_CAC_tot_num . _Constraint_stat_list.RDC_CAN_tot_num . _Constraint_stat_list.RDC_intraresidue_tot_num . _Constraint_stat_list.RDC_sequential_tot_num . _Constraint_stat_list.RDC_medium_range_tot_num . _Constraint_stat_list.RDC_long_range_tot_num . _Constraint_stat_list.RDC_other_tot_num . _Constraint_stat_list.RDC_unambig_intramol_tot_num . _Constraint_stat_list.RDC_unambig_intermol_tot_num . _Constraint_stat_list.RDC_ambig_intramol_tot_num . _Constraint_stat_list.RDC_ambig_intermol_tot_num . _Constraint_stat_list.RDC_intermol_tot_num . _Constraint_stat_list.Protein_phi_angle_tot_num . _Constraint_stat_list.Protein_psi_angle_tot_num . _Constraint_stat_list.Protein_chi_one_angle_tot_num . _Constraint_stat_list.Protein_other_angle_tot_num . _Constraint_stat_list.Protein_ambig_dihedral_tot_num . _Constraint_stat_list.Protein_other_tot_num . _Constraint_stat_list.NA_alpha_angle_tot_num . _Constraint_stat_list.NA_beta_angle_tot_num . _Constraint_stat_list.NA_gamma_angle_tot_num . _Constraint_stat_list.NA_delta_angle_tot_num . _Constraint_stat_list.NA_epsilon_angle_tot_num . _Constraint_stat_list.NA_chi_angle_tot_num . _Constraint_stat_list.NA_sugar_pucker_tot_num . _Constraint_stat_list.NA_other_angle_tot_num . _Constraint_stat_list.NA_amb_dihedral_angle_tot_num . _Constraint_stat_list.NA_other_tot_num . _Constraint_stat_list.H_bonds_constrained_tot_num . _Constraint_stat_list.Constr_def_H_bonds_tot_num . _Constraint_stat_list.SS_bonds_constrained_tot_num . _Constraint_stat_list.Constr_def_SS_bonds_tot_num . _Constraint_stat_list.Derived_coupling_const_tot_num . _Constraint_stat_list.Derived_CACB_chem_shift_tot_num . _Constraint_stat_list.Derived_1H_chem_shifts_tot_num . _Constraint_stat_list.Derived_photo_cidnps_tot_num . _Constraint_stat_list.Derived_paramag_relax_tot_num . _Constraint_stat_list.Assumed_distances_tot_num . _Constraint_stat_list.Assumed_angles_tot_num . _Constraint_stat_list.Constraints_per_residue_avg . _Constraint_stat_list.Constr_violations_per_residue_avg . _Constraint_stat_list.Dist_constr_violat_stat_calc_method . loop_ _Constraint_file.ID _Constraint_file.Constraint_filename _Constraint_file.Software_ID _Constraint_file.Software_label _Constraint_file.Software_name _Constraint_file.Block_ID _Constraint_file.Constraint_type _Constraint_file.Constraint_subtype _Constraint_file.Constraint_subsubtype _Constraint_file.Constraint_number _Constraint_file.Entry_ID _Constraint_file.Constraint_stat_list_ID . HumanObestatin. 3 $SPARKY . . distance NOE . . 20051 1 stop_ save_