data_17698 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 17698 _Entry.Title ; HP67 H41F ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2011-06-12 _Entry.Accession_date 2011-06-12 _Entry.Last_release_date 2015-04-23 _Entry.Original_release_date 2015-04-23 _Entry.Origination author _Entry.NMR_STAR_version 3.1.2.6 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Details . _Entry.BMRB_internal_directory_name . 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 Jeffrey Brown . W. . . 17698 2 Jeremiah Farelli . D. . . 17698 3 Christopher McKnight . J. . . 17698 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'Boston University School of Medicine' . 17698 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 17698 heteronucl_NOEs 3 17698 spectral_peak_list 1 17698 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '15N chemical shifts' 67 17698 '1H chemical shifts' 73 17698 'heteronuclear NOE values' 219 17698 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 . . 2015-04-23 . original BMRB . 17698 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 3MYA 'Crystal Structure of HP67 H41F' 17698 PDB 3MYC 'Crystal Structure of HP67 H41F' 17698 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 17698 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 21903098 _Citation.Full_citation . _Citation.Title ; On unsatisfied hydrogen bonds in the N-terminal subdomain of villin headpiece ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Mol. Biol.' _Citation.Journal_name_full . _Citation.Journal_volume 413 _Citation.Journal_issue 3 _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 543 _Citation.Page_last 547 _Citation.Year 2011 _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 Jeffrey Brown . W. . . 17698 1 2 Jeremiah Farelli . D. . . 17698 1 3 Christopher McKnight . J. . . 17698 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 17698 _Assembly.ID 1 _Assembly.Name 'Monomeric HP67 H41F' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass 7600.6 _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 'HP67 H41F' 1 $HP67_H41F A . yes native no no . . . 17698 1 stop_ loop_ _Assembly_db_link.Author_supplied _Assembly_db_link.Database_code _Assembly_db_link.Accession_code _Assembly_db_link.Entry_mol_code _Assembly_db_link.Entry_mol_name _Assembly_db_link.Entry_experimental_method _Assembly_db_link.Entry_structure_resolution _Assembly_db_link.Entry_relation_type _Assembly_db_link.Entry_details _Assembly_db_link.Entry_ID _Assembly_db_link.Assembly_ID yes PDB 3MYA . . X-ray 2.5 'Structure of HP67 H41F' . 17698 1 yes PDB 3MYC . . X-ray 1.7 'Structure of HP67 H41F' . 17698 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_HP67_H41F _Entity.Sf_category entity _Entity.Sf_framecode HP67_H41F _Entity.Entry_ID 17698 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name HP67_H41F _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 ; PTKLETFPLDVLVNTAAEDL PRGVDPSRKENFLSDEDFKA VFGMTRSAFANLPLWKQQNL KKEKGLF ; _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 67 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . 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 yes PDB 3MYA . 'HP67 H41F' . . . . . . . . . . . . . . 17698 1 2 yes PDB 3MYC . 'HP67 H41F' . . . . . . . . . . . . . . 17698 1 stop_ loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'F-Actin Binding Protein' 17698 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 10 PRO . 17698 1 2 11 THR . 17698 1 3 12 LYS . 17698 1 4 13 LEU . 17698 1 5 14 GLU . 17698 1 6 15 THR . 17698 1 7 16 PHE . 17698 1 8 17 PRO . 17698 1 9 18 LEU . 17698 1 10 19 ASP . 17698 1 11 20 VAL . 17698 1 12 21 LEU . 17698 1 13 22 VAL . 17698 1 14 23 ASN . 17698 1 15 24 THR . 17698 1 16 25 ALA . 17698 1 17 26 ALA . 17698 1 18 27 GLU . 17698 1 19 28 ASP . 17698 1 20 29 LEU . 17698 1 21 30 PRO . 17698 1 22 31 ARG . 17698 1 23 32 GLY . 17698 1 24 33 VAL . 17698 1 25 34 ASP . 17698 1 26 35 PRO . 17698 1 27 36 SER . 17698 1 28 37 ARG . 17698 1 29 38 LYS . 17698 1 30 39 GLU . 17698 1 31 40 ASN . 17698 1 32 41 PHE . 17698 1 33 42 LEU . 17698 1 34 43 SER . 17698 1 35 44 ASP . 17698 1 36 45 GLU . 17698 1 37 46 ASP . 17698 1 38 47 PHE . 17698 1 39 48 LYS . 17698 1 40 49 ALA . 17698 1 41 50 VAL . 17698 1 42 51 PHE . 17698 1 43 52 GLY . 17698 1 44 53 MET . 17698 1 45 54 THR . 17698 1 46 55 ARG . 17698 1 47 56 SER . 17698 1 48 57 ALA . 17698 1 49 58 PHE . 17698 1 50 59 ALA . 17698 1 51 60 ASN . 17698 1 52 61 LEU . 17698 1 53 62 PRO . 17698 1 54 63 LEU . 17698 1 55 64 TRP . 17698 1 56 65 LYS . 17698 1 57 66 GLN . 17698 1 58 67 GLN . 17698 1 59 68 ASN . 17698 1 60 69 LEU . 17698 1 61 70 LYS . 17698 1 62 71 LYS . 17698 1 63 72 GLU . 17698 1 64 73 LYS . 17698 1 65 74 GLY . 17698 1 66 75 LEU . 17698 1 67 76 PHE . 17698 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 . PRO 1 1 17698 1 . THR 2 2 17698 1 . LYS 3 3 17698 1 . LEU 4 4 17698 1 . GLU 5 5 17698 1 . THR 6 6 17698 1 . PHE 7 7 17698 1 . PRO 8 8 17698 1 . LEU 9 9 17698 1 . ASP 10 10 17698 1 . VAL 11 11 17698 1 . LEU 12 12 17698 1 . VAL 13 13 17698 1 . ASN 14 14 17698 1 . THR 15 15 17698 1 . ALA 16 16 17698 1 . ALA 17 17 17698 1 . GLU 18 18 17698 1 . ASP 19 19 17698 1 . LEU 20 20 17698 1 . PRO 21 21 17698 1 . ARG 22 22 17698 1 . GLY 23 23 17698 1 . VAL 24 24 17698 1 . ASP 25 25 17698 1 . PRO 26 26 17698 1 . SER 27 27 17698 1 . ARG 28 28 17698 1 . LYS 29 29 17698 1 . GLU 30 30 17698 1 . ASN 31 31 17698 1 . PHE 32 32 17698 1 . LEU 33 33 17698 1 . SER 34 34 17698 1 . ASP 35 35 17698 1 . GLU 36 36 17698 1 . ASP 37 37 17698 1 . PHE 38 38 17698 1 . LYS 39 39 17698 1 . ALA 40 40 17698 1 . VAL 41 41 17698 1 . PHE 42 42 17698 1 . GLY 43 43 17698 1 . MET 44 44 17698 1 . THR 45 45 17698 1 . ARG 46 46 17698 1 . SER 47 47 17698 1 . ALA 48 48 17698 1 . PHE 49 49 17698 1 . ALA 50 50 17698 1 . ASN 51 51 17698 1 . LEU 52 52 17698 1 . PRO 53 53 17698 1 . LEU 54 54 17698 1 . TRP 55 55 17698 1 . LYS 56 56 17698 1 . GLN 57 57 17698 1 . GLN 58 58 17698 1 . ASN 59 59 17698 1 . LEU 60 60 17698 1 . LYS 61 61 17698 1 . LYS 62 62 17698 1 . GLU 63 63 17698 1 . LYS 64 64 17698 1 . GLY 65 65 17698 1 . LEU 66 66 17698 1 . PHE 67 67 17698 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 17698 _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 $HP67_H41F . 562 plasmid . 'Escherichia coli' 'E. coli' . . Bacteria . Escherichia coli . . . . . . . . . . . . . 17698 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 17698 _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 $HP67_H41F . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . HP67_H41F . . . 17698 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 17698 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'HP67 H41F' '[U-99% 15N]' . . 1 $HP67_H41F . . 1.4 . . mM . . . . 17698 1 2 H2O 'natural abundance' . . . . . . 95 . . % . . . . 17698 1 3 D2O 'natural abundance' . . . . . . 5 . . % . . . . 17698 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 17698 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0.01 . M 17698 1 pH 7.0 . pH 17698 1 pressure 1 . atm 17698 1 temperature 277 . K 17698 1 stop_ save_ ############################ # Computer software used # ############################ save_NMRView _Software.Sf_category software _Software.Sf_framecode NMRView _Software.Entry_ID 17698 _Software.ID 1 _Software.Name NMRView _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Johnson, One Moon Scientific' . . 17698 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 17698 1 'data analysis' 17698 1 'peak picking' 17698 1 stop_ save_ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 17698 _Software.ID 2 _Software.Name NMRPipe _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 17698 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 17698 2 stop_ save_ save_xwinnmr _Software.Sf_category software _Software.Sf_framecode xwinnmr _Software.Entry_ID 17698 _Software.ID 3 _Software.Name xwinnmr _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 17698 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 17698 3 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 17698 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DMX _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 17698 _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 DMX . 500 . . . 17698 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 17698 _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-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17698 1 2 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17698 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 17698 _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 internal direct 1 . . . . . 17698 1 N 15 TSP 'methyl protons' . . . . ppm 0 internal indirect 0.101329118 . . . . . 17698 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 17698 _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 1 '2D 1H-15N HSQC' . . . 17698 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.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 4 4 LEU H H 1 8.37203 0 . 1 . . . . 13 LEU H . 17698 1 2 . 1 1 4 4 LEU N N 15 125.25752 0 . 1 . . . . 13 LEU N . 17698 1 3 . 1 1 5 5 GLU H H 1 8.41014 0 . 1 . . . . 14 GLU H . 17698 1 4 . 1 1 5 5 GLU N N 15 123.71100 0 . 1 . . . . 14 GLU N . 17698 1 5 . 1 1 6 6 THR H H 1 7.39125 0 . 1 . . . . 15 THR H . 17698 1 6 . 1 1 6 6 THR N N 15 110.68962 0 . 1 . . . . 15 THR N . 17698 1 7 . 1 1 7 7 PHE H H 1 8.76961 0 . 1 . . . . 16 PHE H . 17698 1 8 . 1 1 7 7 PHE N N 15 118.29302 0 . 1 . . . . 16 PHE N . 17698 1 9 . 1 1 9 9 LEU H H 1 8.67311 0 . 1 . . . . 18 LEU H . 17698 1 10 . 1 1 9 9 LEU N N 15 122.65984 0 . 1 . . . . 18 LEU N . 17698 1 11 . 1 1 10 10 ASP H H 1 8.51990 0 . 1 . . . . 19 ASP H . 17698 1 12 . 1 1 10 10 ASP N N 15 112.85033 0 . 1 . . . . 19 ASP N . 17698 1 13 . 1 1 11 11 VAL H H 1 7.29171 0 . 1 . . . . 20 VAL H . 17698 1 14 . 1 1 11 11 VAL N N 15 116.34699 0 . 1 . . . . 20 VAL N . 17698 1 15 . 1 1 12 12 LEU H H 1 7.38751 0 . 1 . . . . 21 LEU H . 17698 1 16 . 1 1 12 12 LEU N N 15 117.92140 0 . 1 . . . . 21 LEU N . 17698 1 17 . 1 1 13 13 VAL H H 1 8.09738 0 . 1 . . . . 22 VAL H . 17698 1 18 . 1 1 13 13 VAL N N 15 117.72645 0 . 1 . . . . 22 VAL N . 17698 1 19 . 1 1 14 14 ASN H H 1 8.52809 0 . 1 . . . . 23 ASN H . 17698 1 20 . 1 1 14 14 ASN HD21 H 1 7.04109 0 . 1 . . . . 23 ASN HD21 . 17698 1 21 . 1 1 14 14 ASN HD22 H 1 7.77565 0 . 1 . . . . 23 ASN HD22 . 17698 1 22 . 1 1 14 14 ASN N N 15 125.13067 0 . 1 . . . . 23 ASN N . 17698 1 23 . 1 1 14 14 ASN ND2 N 15 114.06183 0 . 1 . . . . 23 ASN ND2 . 17698 1 24 . 1 1 15 15 THR H H 1 7.43881 0 . 1 . . . . 24 THR H . 17698 1 25 . 1 1 15 15 THR N N 15 114.70770 0 . 1 . . . . 24 THR N . 17698 1 26 . 1 1 16 16 ALA H H 1 9.07453 0 . 1 . . . . 25 ALA H . 17698 1 27 . 1 1 16 16 ALA N N 15 130.88751 0 . 1 . . . . 25 ALA N . 17698 1 28 . 1 1 17 17 ALA H H 1 8.71021 0 . 1 . . . . 26 ALA H . 17698 1 29 . 1 1 17 17 ALA N N 15 124.47366 0 . 1 . . . . 26 ALA N . 17698 1 30 . 1 1 18 18 GLU H H 1 9.24296 0 . 1 . . . . 27 GLU H . 17698 1 31 . 1 1 18 18 GLU N N 15 115.03522 0 . 1 . . . . 27 GLU N . 17698 1 32 . 1 1 19 19 ASP H H 1 7.78719 0 . 1 . . . . 28 ASP H . 17698 1 33 . 1 1 19 19 ASP N N 15 117.95861 0 . 1 . . . . 28 ASP N . 17698 1 34 . 1 1 20 20 LEU H H 1 7.15795 0 . 1 . . . . 29 LEU H . 17698 1 35 . 1 1 20 20 LEU N N 15 122.27161 0 . 1 . . . . 29 LEU N . 17698 1 36 . 1 1 22 22 ARG H H 1 8.48903 0 . 1 . . . . 31 ARG H . 17698 1 37 . 1 1 22 22 ARG N N 15 122.86705 0 . 1 . . . . 31 ARG N . 17698 1 38 . 1 1 23 23 GLY H H 1 8.71753 0 . 1 . . . . 32 GLY H . 17698 1 39 . 1 1 23 23 GLY N N 15 110.74864 0 . 1 . . . . 32 GLY N . 17698 1 40 . 1 1 24 24 VAL H H 1 7.16285 0 . 1 . . . . 33 VAL H . 17698 1 41 . 1 1 24 24 VAL N N 15 119.98614 0 . 1 . . . . 33 VAL N . 17698 1 42 . 1 1 25 25 ASP H H 1 6.10937 0 . 1 . . . . 34 ASP H . 17698 1 43 . 1 1 25 25 ASP N N 15 128.96387 0 . 1 . . . . 34 ASP N . 17698 1 44 . 1 1 27 27 SER H H 1 8.61685 0 . 1 . . . . 36 SER H . 17698 1 45 . 1 1 27 27 SER N N 15 114.01740 0 . 1 . . . . 36 SER N . 17698 1 46 . 1 1 28 28 ARG H H 1 7.94574 0 . 1 . . . . 37 ARG H . 17698 1 47 . 1 1 28 28 ARG N N 15 124.86105 0 . 1 . . . . 37 ARG N . 17698 1 48 . 1 1 29 29 LYS H H 1 8.96649 0 . 1 . . . . 38 LYS H . 17698 1 49 . 1 1 29 29 LYS N N 15 120.70071 0 . 1 . . . . 38 LYS N . 17698 1 50 . 1 1 30 30 GLU H H 1 10.83701 0 . 1 . . . . 39 GLU H . 17698 1 51 . 1 1 30 30 GLU N N 15 117.34044 0 . 1 . . . . 39 GLU N . 17698 1 52 . 1 1 31 31 ASN H H 1 8.06935 0 . 1 . . . . 40 ASN H . 17698 1 53 . 1 1 31 31 ASN HD21 H 1 6.92863 0 . 1 . . . . 40 ASN HD21 . 17698 1 54 . 1 1 31 31 ASN HD22 H 1 7.55965 0 . 1 . . . . 40 ASN HD22 . 17698 1 55 . 1 1 31 31 ASN N N 15 120.34125 0 . 1 . . . . 40 ASN N . 17698 1 56 . 1 1 31 31 ASN ND2 N 15 110.15981 0 . 1 . . . . 40 ASN ND2 . 17698 1 57 . 1 1 32 32 PHE H H 1 8.18984 0 . 1 . . . . 41 PHE H . 17698 1 58 . 1 1 32 32 PHE N N 15 117.31843 0 . 1 . . . . 41 PHE N . 17698 1 59 . 1 1 33 33 LEU H H 1 6.84596 0 . 1 . . . . 42 LEU H . 17698 1 60 . 1 1 33 33 LEU N N 15 117.94183 0 . 1 . . . . 42 LEU N . 17698 1 61 . 1 1 34 34 SER H H 1 10.07864 0 . 1 . . . . 43 SER H . 17698 1 62 . 1 1 34 34 SER N N 15 119.89397 0 . 1 . . . . 43 SER N . 17698 1 63 . 1 1 35 35 ASP H H 1 9.24825 0 . 1 . . . . 44 ASP H . 17698 1 64 . 1 1 35 35 ASP N N 15 122.62089 0 . 1 . . . . 44 ASP N . 17698 1 65 . 1 1 36 36 GLU H H 1 8.92805 0 . 1 . . . . 45 GLU H . 17698 1 66 . 1 1 36 36 GLU N N 15 119.55726 0 . 1 . . . . 45 GLU N . 17698 1 67 . 1 1 37 37 ASP H H 1 8.03808 0 . 1 . . . . 46 ASP H . 17698 1 68 . 1 1 37 37 ASP N N 15 122.69933 0 . 1 . . . . 46 ASP N . 17698 1 69 . 1 1 38 38 PHE H H 1 9.28123 0 . 1 . . . . 47 PHE H . 17698 1 70 . 1 1 38 38 PHE N N 15 121.80492 0 . 1 . . . . 47 PHE N . 17698 1 71 . 1 1 39 39 LYS H H 1 7.98876 0 . 1 . . . . 48 LYS H . 17698 1 72 . 1 1 39 39 LYS N N 15 118.12457 0 . 1 . . . . 48 LYS N . 17698 1 73 . 1 1 40 40 ALA H H 1 7.83720 0 . 1 . . . . 49 ALA H . 17698 1 74 . 1 1 40 40 ALA N N 15 122.42890 0 . 1 . . . . 49 ALA N . 17698 1 75 . 1 1 41 41 VAL H H 1 8.21531 0 . 1 . . . . 50 VAL H . 17698 1 76 . 1 1 41 41 VAL N N 15 117.45691 0 . 1 . . . . 50 VAL N . 17698 1 77 . 1 1 42 42 PHE H H 1 8.34478 0 . 1 . . . . 51 PHE H . 17698 1 78 . 1 1 42 42 PHE N N 15 113.37193 0 . 1 . . . . 51 PHE N . 17698 1 79 . 1 1 43 43 GLY H H 1 8.27982 0 . 1 . . . . 52 GLY H . 17698 1 80 . 1 1 43 43 GLY N N 15 108.75209 0 . 1 . . . . 52 GLY N . 17698 1 81 . 1 1 44 44 MET H H 1 7.56724 0 . 1 . . . . 53 MET H . 17698 1 82 . 1 1 44 44 MET N N 15 112.82647 0 . 1 . . . . 53 MET N . 17698 1 83 . 1 1 45 45 THR H H 1 8.24373 0 . 1 . . . . 54 THR H . 17698 1 84 . 1 1 45 45 THR N N 15 107.34472 0 . 1 . . . . 54 THR N . 17698 1 85 . 1 1 46 46 ARG H H 1 8.59692 0 . 1 . . . . 55 ARG H . 17698 1 86 . 1 1 46 46 ARG N N 15 120.70940 0 . 1 . . . . 55 ARG N . 17698 1 87 . 1 1 47 47 SER H H 1 8.20381 0 . 1 . . . . 56 SER H . 17698 1 88 . 1 1 47 47 SER N N 15 114.02259 0 . 1 . . . . 56 SER N . 17698 1 89 . 1 1 48 48 ALA H H 1 7.60420 0 . 1 . . . . 57 ALA H . 17698 1 90 . 1 1 48 48 ALA N N 15 125.45023 0 . 1 . . . . 57 ALA N . 17698 1 91 . 1 1 49 49 PHE H H 1 8.27260 0 . 1 . . . . 58 PHE H . 17698 1 92 . 1 1 49 49 PHE N N 15 120.99088 0 . 1 . . . . 58 PHE N . 17698 1 93 . 1 1 50 50 ALA H H 1 7.92235 0 . 1 . . . . 59 ALA H . 17698 1 94 . 1 1 50 50 ALA N N 15 118.02451 0 . 1 . . . . 59 ALA N . 17698 1 95 . 1 1 51 51 ASN H H 1 7.17970 0 . 1 . . . . 60 ASN H . 17698 1 96 . 1 1 51 51 ASN HD21 H 1 6.84943 0 . 1 . . . . 60 ASN HD21 . 17698 1 97 . 1 1 51 51 ASN HD22 H 1 7.52298 0 . 1 . . . . 60 ASN HD22 . 17698 1 98 . 1 1 51 51 ASN N N 15 113.47061 0 . 1 . . . . 60 ASN N . 17698 1 99 . 1 1 51 51 ASN ND2 N 15 112.66805 0 . 1 . . . . 60 ASN ND2 . 17698 1 100 . 1 1 52 52 LEU H H 1 7.43301 0 . 1 . . . . 61 LEU H . 17698 1 101 . 1 1 52 52 LEU N N 15 122.16151 0 . 1 . . . . 61 LEU N . 17698 1 102 . 1 1 54 54 LEU H H 1 8.89500 0 . 1 . . . . 63 LEU H . 17698 1 103 . 1 1 54 54 LEU N N 15 125.90550 0 . 1 . . . . 63 LEU N . 17698 1 104 . 1 1 55 55 TRP H H 1 8.01371 0 . 1 . . . . 64 TRP H . 17698 1 105 . 1 1 55 55 TRP HE1 H 1 10.54116 0 . 1 . . . . 64 TRP HE1 . 17698 1 106 . 1 1 55 55 TRP N N 15 114.69732 0 . 1 . . . . 64 TRP N . 17698 1 107 . 1 1 55 55 TRP NE1 N 15 130.51295 0 . 1 . . . . 64 TRP NE1 . 17698 1 108 . 1 1 56 56 LYS H H 1 6.10739 0 . 1 . . . . 65 LYS H . 17698 1 109 . 1 1 56 56 LYS N N 15 123.74417 0 . 1 . . . . 65 LYS N . 17698 1 110 . 1 1 57 57 GLN H H 1 7.56748 0 . 1 . . . . 66 GLN H . 17698 1 111 . 1 1 57 57 GLN HE21 H 1 6.45134 0 . 1 . . . . 66 GLN HE21 . 17698 1 112 . 1 1 57 57 GLN HE22 H 1 7.26828 0 . 1 . . . . 66 GLN HE22 . 17698 1 113 . 1 1 57 57 GLN N N 15 119.15432 0 . 1 . . . . 66 GLN N . 17698 1 114 . 1 1 57 57 GLN NE2 N 15 113.27837 0 . 1 . . . . 66 GLN NE2 . 17698 1 115 . 1 1 58 58 GLN H H 1 8.37899 0 . 1 . . . . 67 GLN H . 17698 1 116 . 1 1 58 58 GLN HE21 H 1 7.12311 0 . 1 . . . . 67 GLN HE21 . 17698 1 117 . 1 1 58 58 GLN HE22 H 1 7.59648 0 . 1 . . . . 67 GLN HE22 . 17698 1 118 . 1 1 58 58 GLN N N 15 115.35572 0 . 1 . . . . 67 GLN N . 17698 1 119 . 1 1 58 58 GLN NE2 N 15 111.42596 0 . 1 . . . . 67 GLN NE2 . 17698 1 120 . 1 1 59 59 ASN H H 1 8.03927 0 . 1 . . . . 68 ASN H . 17698 1 121 . 1 1 59 59 ASN HD21 H 1 7.29641 0 . 1 . . . . 68 ASN HD21 . 17698 1 122 . 1 1 59 59 ASN HD22 H 1 7.87299 0 . 1 . . . . 68 ASN HD22 . 17698 1 123 . 1 1 59 59 ASN N N 15 119.17228 0 . 1 . . . . 68 ASN N . 17698 1 124 . 1 1 59 59 ASN ND2 N 15 110.66734 0 . 1 . . . . 68 ASN ND2 . 17698 1 125 . 1 1 60 60 LEU H H 1 8.50305 0 . 1 . . . . 69 LEU H . 17698 1 126 . 1 1 60 60 LEU N N 15 121.34387 0 . 1 . . . . 69 LEU N . 17698 1 127 . 1 1 61 61 LYS H H 1 8.44423 0 . 1 . . . . 70 LYS H . 17698 1 128 . 1 1 61 61 LYS N N 15 117.17512 0 . 1 . . . . 70 LYS N . 17698 1 129 . 1 1 62 62 LYS H H 1 8.70356 0 . 1 . . . . 71 LYS H . 17698 1 130 . 1 1 62 62 LYS N N 15 120.44984 0 . 1 . . . . 71 LYS N . 17698 1 131 . 1 1 63 63 GLU H H 1 8.15249 0 . 1 . . . . 72 GLU H . 17698 1 132 . 1 1 63 63 GLU N N 15 119.88080 0 . 1 . . . . 72 GLU N . 17698 1 133 . 1 1 64 64 LYS H H 1 7.51079 0 . 1 . . . . 73 LYS H . 17698 1 134 . 1 1 64 64 LYS N N 15 113.90611 0 . 1 . . . . 73 LYS N . 17698 1 135 . 1 1 65 65 GLY H H 1 7.66820 0 . 1 . . . . 74 GLY H . 17698 1 136 . 1 1 65 65 GLY N N 15 106.22388 0 . 1 . . . . 74 GLY N . 17698 1 137 . 1 1 66 66 LEU H H 1 8.44106 0 . 1 . . . . 75 LEU H . 17698 1 138 . 1 1 66 66 LEU N N 15 119.15260 0 . 1 . . . . 75 LEU N . 17698 1 139 . 1 1 67 67 PHE H H 1 7.93552 0 . 1 . . . . 76 PHE H . 17698 1 140 . 1 1 67 67 PHE N N 15 127.72337 0 . 1 . . . . 76 PHE N . 17698 1 stop_ save_ ######################### # Spectral peak lists # ######################### save_peak_list_1 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode peak_list_1 _Spectral_peak_list.Entry_ID 17698 _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 2 _Spectral_peak_list.Experiment_name '3D 1H-15N NOESY' _Spectral_peak_list.Number_of_spectral_dimensions 3 _Spectral_peak_list.Details . _Spectral_peak_list.Text_data_format . _Spectral_peak_list.Text_data . loop_ _Spectral_dim.ID _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.Center_frequency_offset _Spectral_dim.Encoding_code _Spectral_dim.Encoded_reduced_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 H 1 1H . . . . . . . 17698 1 2 N 15 15N . . . . . . . 17698 1 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 . . 17698 1 10 . . 17698 1 100 . . 17698 1 101 . . 17698 1 102 . . 17698 1 103 . . 17698 1 104 . . 17698 1 105 . . 17698 1 106 . . 17698 1 107 . . 17698 1 108 . . 17698 1 109 . . 17698 1 11 . . 17698 1 110 . . 17698 1 111 . . 17698 1 112 . . 17698 1 113 . . 17698 1 114 . . 17698 1 115 . . 17698 1 116 . . 17698 1 117 . . 17698 1 118 . . 17698 1 119 . . 17698 1 12 . . 17698 1 120 . . 17698 1 121 . . 17698 1 122 . . 17698 1 123 . . 17698 1 124 . . 17698 1 125 . . 17698 1 126 . . 17698 1 127 . . 17698 1 128 . . 17698 1 129 . . 17698 1 13 . . 17698 1 130 . . 17698 1 14 . . 17698 1 15 . . 17698 1 16 . . 17698 1 17 . . 17698 1 18 . . 17698 1 19 . . 17698 1 2 . . 17698 1 20 . . 17698 1 21 . . 17698 1 22 . . 17698 1 23 . . 17698 1 24 . . 17698 1 25 . . 17698 1 26 . . 17698 1 27 . . 17698 1 28 . . 17698 1 29 . . 17698 1 3 . . 17698 1 30 . . 17698 1 31 . . 17698 1 32 . . 17698 1 33 . . 17698 1 34 . . 17698 1 35 . . 17698 1 36 . . 17698 1 37 . . 17698 1 38 . . 17698 1 39 . . 17698 1 4 . . 17698 1 40 . . 17698 1 41 . . 17698 1 42 . . 17698 1 43 . . 17698 1 44 . . 17698 1 45 . . 17698 1 46 . . 17698 1 47 . . 17698 1 48 . . 17698 1 49 . . 17698 1 5 . . 17698 1 50 . . 17698 1 51 . . 17698 1 52 . . 17698 1 53 . . 17698 1 54 . . 17698 1 55 . . 17698 1 56 . . 17698 1 57 . . 17698 1 58 . . 17698 1 59 . . 17698 1 6 . . 17698 1 60 . . 17698 1 61 . . 17698 1 62 . . 17698 1 63 . . 17698 1 64 . . 17698 1 65 . . 17698 1 66 . . 17698 1 67 . . 17698 1 68 . . 17698 1 69 . . 17698 1 7 . . 17698 1 70 . . 17698 1 71 . . 17698 1 72 . . 17698 1 73 . . 17698 1 74 . . 17698 1 75 . . 17698 1 76 . . 17698 1 77 . . 17698 1 78 . . 17698 1 79 . . 17698 1 8 . . 17698 1 80 . . 17698 1 81 . . 17698 1 82 . . 17698 1 83 . . 17698 1 84 . . 17698 1 85 . . 17698 1 86 . . 17698 1 87 . . 17698 1 88 . . 17698 1 89 . . 17698 1 9 . . 17698 1 90 . . 17698 1 91 . . 17698 1 92 . . 17698 1 93 . . 17698 1 94 . . 17698 1 95 . . 17698 1 96 . . 17698 1 97 . . 17698 1 98 . . 17698 1 99 . . 17698 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 19.01162 . volume 17698 1 2 0.0 . volume 17698 1 3 0.0 . volume 17698 1 4 0.0 . volume 17698 1 5 0.0 . volume 17698 1 6 0.0 . volume 17698 1 7 0.0 . volume 17698 1 8 0.0 . volume 17698 1 9 0.0 . volume 17698 1 10 0.0 . volume 17698 1 11 0.0 . volume 17698 1 12 0.0 . volume 17698 1 13 0.0 . volume 17698 1 14 174.62506 . volume 17698 1 15 193.28253 . volume 17698 1 16 129.45702 . volume 17698 1 17 98.70351 . volume 17698 1 18 0.0 . volume 17698 1 19 194.95718 . volume 17698 1 20 190.62924 . volume 17698 1 21 75.16507 . volume 17698 1 22 54.63092 . volume 17698 1 23 97.2504 . volume 17698 1 24 11.61401 . volume 17698 1 25 88.67424 . volume 17698 1 26 128.92586 . volume 17698 1 27 210.28548 . volume 17698 1 28 120.00067 . volume 17698 1 29 115.78236 . volume 17698 1 30 158.68962 . volume 17698 1 31 0.0 . volume 17698 1 32 203.70009 . volume 17698 1 33 56.21402 . volume 17698 1 34 140.63918 . volume 17698 1 35 19.01162 . volume 17698 1 36 0.0 . volume 17698 1 37 121.99398 . volume 17698 1 38 125.67514 . volume 17698 1 39 96.97584 . volume 17698 1 40 49.35365 . volume 17698 1 41 152.34538 . volume 17698 1 42 85.51129 . volume 17698 1 43 78.89631 . volume 17698 1 44 99.91686 . volume 17698 1 45 64.50299 . volume 17698 1 46 190.30768 . volume 17698 1 47 182.56705 . volume 17698 1 48 200.71468 . volume 17698 1 49 214.47185 . volume 17698 1 50 316.17383 . volume 17698 1 51 183.30721 . volume 17698 1 52 119.1515 . volume 17698 1 53 133.85547 . volume 17698 1 54 190.53601 . volume 17698 1 55 165.79019 . volume 17698 1 56 187.01134 . volume 17698 1 57 18.96242 . volume 17698 1 58 225.27605 . volume 17698 1 59 179.30368 . volume 17698 1 60 216.62349 . volume 17698 1 61 178.79256 . volume 17698 1 62 179.90602 . volume 17698 1 63 0.0 . volume 17698 1 64 18.12207 . volume 17698 1 65 211.98589 . volume 17698 1 66 169.23289 . volume 17698 1 67 173.80064 . volume 17698 1 68 191.44646 . volume 17698 1 69 271.58337 . volume 17698 1 70 227.28156 . volume 17698 1 71 178.78241 . volume 17698 1 72 213.54008 . volume 17698 1 73 242.73289 . volume 17698 1 74 151.33774 . volume 17698 1 75 187.67125 . volume 17698 1 76 85.72299 . volume 17698 1 77 196.11934 . volume 17698 1 78 235.16257 . volume 17698 1 79 209.54591 . volume 17698 1 80 211.67747 . volume 17698 1 81 117.74885 . volume 17698 1 82 136.37927 . volume 17698 1 83 196.9178 . volume 17698 1 84 234.43452 . volume 17698 1 85 85.03578 . volume 17698 1 86 88.9907 . volume 17698 1 87 174.77577 . volume 17698 1 88 249.33347 . volume 17698 1 89 135.58902 . volume 17698 1 90 142.2438 . volume 17698 1 91 0.0 . volume 17698 1 92 0.0 . volume 17698 1 93 0.0 . volume 17698 1 94 0.0 . volume 17698 1 95 0.0 . volume 17698 1 96 0.0 . volume 17698 1 97 0.0 . volume 17698 1 98 0.0 . volume 17698 1 99 0.0 . volume 17698 1 100 0.0 . volume 17698 1 101 0.0 . volume 17698 1 102 0.0 . volume 17698 1 103 0.0 . volume 17698 1 104 0.0 . volume 17698 1 105 0.0 . volume 17698 1 106 0.0 . volume 17698 1 107 0.0 . volume 17698 1 108 0.0 . volume 17698 1 109 0.0 . volume 17698 1 110 0.0 . volume 17698 1 111 0.0 . volume 17698 1 112 0.0 . volume 17698 1 113 0.0 . volume 17698 1 114 0.0 . volume 17698 1 115 0.0 . volume 17698 1 116 0.0 . volume 17698 1 117 0.0 . volume 17698 1 118 0.0 . volume 17698 1 119 0.0 . volume 17698 1 120 0.0 . volume 17698 1 121 0.0 . volume 17698 1 122 0.0 . volume 17698 1 123 0.0 . volume 17698 1 124 0.0 . volume 17698 1 125 0.0 . volume 17698 1 126 0.0 . volume 17698 1 127 0.0 . volume 17698 1 128 0.0 . volume 17698 1 129 0.0 . volume 17698 1 130 0.0 . volume 17698 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 6.10937 . . . . . . . . . . . . . 17698 1 1 2 128.96387 . . . . . . . . . . . . . 17698 1 2 1 8.72022 . . . . . . . . . . . . . 17698 1 2 2 118.29694 . . . . . . . . . . . . . 17698 1 3 1 8.62965 . . . . . . . . . . . . . 17698 1 3 2 124.46609 . . . . . . . . . . . . . 17698 1 4 1 8.61778 . . . . . . . . . . . . . 17698 1 4 2 120.44943 . . . . . . . . . . . . . 17698 1 5 1 8.61191 . . . . . . . . . . . . . 17698 1 5 2 124.49304 . . . . . . . . . . . . . 17698 1 6 1 8.4646 . . . . . . . . . . . . . 17698 1 6 2 122.69585 . . . . . . . . . . . . . 17698 1 7 1 8.46353 . . . . . . . . . . . . . 17698 1 7 2 112.8436 . . . . . . . . . . . . . 17698 1 8 1 8.42811 . . . . . . . . . . . . . 17698 1 8 2 121.34303 . . . . . . . . . . . . . 17698 1 9 1 8.41447 . . . . . . . . . . . . . 17698 1 9 2 121.33905 . . . . . . . . . . . . . 17698 1 10 1 8.40133 . . . . . . . . . . . . . 17698 1 10 2 123.71265 . . . . . . . . . . . . . 17698 1 11 1 8.17376 . . . . . . . . . . . . . 17698 1 11 2 117.32013 . . . . . . . . . . . . . 17698 1 12 1 8.04155 . . . . . . . . . . . . . 17698 1 12 2 118.12183 . . . . . . . . . . . . . 17698 1 13 1 7.93148 . . . . . . . . . . . . . 17698 1 13 2 124.86302 . . . . . . . . . . . . . 17698 1 14 1 8.37203 . . . . . . . . . . . . . 17698 1 14 2 125.25752 . . . . . . . . . . . . . 17698 1 15 1 8.41014 . . . . . . . . . . . . . 17698 1 15 2 123.711 . . . . . . . . . . . . . 17698 1 16 1 7.39125 . . . . . . . . . . . . . 17698 1 16 2 110.68962 . . . . . . . . . . . . . 17698 1 17 1 8.76961 . . . . . . . . . . . . . 17698 1 17 2 118.29302 . . . . . . . . . . . . . 17698 1 18 1 7.87561 . . . . . . . . . . . . . 17698 1 18 2 110.1864 . . . . . . . . . . . . . 17698 1 19 1 8.67311 . . . . . . . . . . . . . 17698 1 19 2 122.65984 . . . . . . . . . . . . . 17698 1 20 1 8.5199 . . . . . . . . . . . . . 17698 1 20 2 112.85033 . . . . . . . . . . . . . 17698 1 21 1 7.29171 . . . . . . . . . . . . . 17698 1 21 2 116.34699 . . . . . . . . . . . . . 17698 1 22 1 7.38751 . . . . . . . . . . . . . 17698 1 22 2 117.9214 . . . . . . . . . . . . . 17698 1 23 1 8.09738 . . . . . . . . . . . . . 17698 1 23 2 117.72645 . . . . . . . . . . . . . 17698 1 24 1 8.52809 . . . . . . . . . . . . . 17698 1 24 2 125.13067 . . . . . . . . . . . . . 17698 1 25 1 7.43881 . . . . . . . . . . . . . 17698 1 25 2 114.7077 . . . . . . . . . . . . . 17698 1 26 1 9.07453 . . . . . . . . . . . . . 17698 1 26 2 130.88751 . . . . . . . . . . . . . 17698 1 27 1 8.71021 . . . . . . . . . . . . . 17698 1 27 2 124.47366 . . . . . . . . . . . . . 17698 1 28 1 9.24296 . . . . . . . . . . . . . 17698 1 28 2 115.03522 . . . . . . . . . . . . . 17698 1 29 1 7.78719 . . . . . . . . . . . . . 17698 1 29 2 117.95861 . . . . . . . . . . . . . 17698 1 30 1 7.15795 . . . . . . . . . . . . . 17698 1 30 2 122.27161 . . . . . . . . . . . . . 17698 1 31 1 7.77315 . . . . . . . . . . . . . 17698 1 31 2 117.95904 . . . . . . . . . . . . . 17698 1 32 1 8.48903 . . . . . . . . . . . . . 17698 1 32 2 122.86705 . . . . . . . . . . . . . 17698 1 33 1 8.71753 . . . . . . . . . . . . . 17698 1 33 2 110.74864 . . . . . . . . . . . . . 17698 1 34 1 7.16285 . . . . . . . . . . . . . 17698 1 34 2 119.98614 . . . . . . . . . . . . . 17698 1 35 1 6.10937 . . . . . . . . . . . . . 17698 1 35 2 128.96387 . . . . . . . . . . . . . 17698 1 36 1 7.59849 . . . . . . . . . . . . . 17698 1 36 2 111.12641 . . . . . . . . . . . . . 17698 1 37 1 8.61685 . . . . . . . . . . . . . 17698 1 37 2 114.0174 . . . . . . . . . . . . . 17698 1 38 1 7.94574 . . . . . . . . . . . . . 17698 1 38 2 124.86105 . . . . . . . . . . . . . 17698 1 39 1 8.96649 . . . . . . . . . . . . . 17698 1 39 2 120.70071 . . . . . . . . . . . . . 17698 1 40 1 10.83701 . . . . . . . . . . . . . 17698 1 40 2 117.34044 . . . . . . . . . . . . . 17698 1 41 1 8.06935 . . . . . . . . . . . . . 17698 1 41 2 120.34125 . . . . . . . . . . . . . 17698 1 42 1 8.18984 . . . . . . . . . . . . . 17698 1 42 2 117.31843 . . . . . . . . . . . . . 17698 1 43 1 6.84596 . . . . . . . . . . . . . 17698 1 43 2 117.94183 . . . . . . . . . . . . . 17698 1 44 1 10.07864 . . . . . . . . . . . . . 17698 1 44 2 119.89397 . . . . . . . . . . . . . 17698 1 45 1 9.24825 . . . . . . . . . . . . . 17698 1 45 2 122.62089 . . . . . . . . . . . . . 17698 1 46 1 8.92805 . . . . . . . . . . . . . 17698 1 46 2 119.55726 . . . . . . . . . . . . . 17698 1 47 1 8.03808 . . . . . . . . . . . . . 17698 1 47 2 122.69933 . . . . . . . . . . . . . 17698 1 48 1 9.28123 . . . . . . . . . . . . . 17698 1 48 2 121.80492 . . . . . . . . . . . . . 17698 1 49 1 7.98876 . . . . . . . . . . . . . 17698 1 49 2 118.12457 . . . . . . . . . . . . . 17698 1 50 1 7.8372 . . . . . . . . . . . . . 17698 1 50 2 122.4289 . . . . . . . . . . . . . 17698 1 51 1 8.21531 . . . . . . . . . . . . . 17698 1 51 2 117.45691 . . . . . . . . . . . . . 17698 1 52 1 8.34478 . . . . . . . . . . . . . 17698 1 52 2 113.37193 . . . . . . . . . . . . . 17698 1 53 1 8.27982 . . . . . . . . . . . . . 17698 1 53 2 108.75209 . . . . . . . . . . . . . 17698 1 54 1 7.56724 . . . . . . . . . . . . . 17698 1 54 2 112.82647 . . . . . . . . . . . . . 17698 1 55 1 8.24373 . . . . . . . . . . . . . 17698 1 55 2 107.34472 . . . . . . . . . . . . . 17698 1 56 1 8.59692 . . . . . . . . . . . . . 17698 1 56 2 120.7094 . . . . . . . . . . . . . 17698 1 57 1 8.20381 . . . . . . . . . . . . . 17698 1 57 2 114.02259 . . . . . . . . . . . . . 17698 1 58 1 7.6042 . . . . . . . . . . . . . 17698 1 58 2 125.45023 . . . . . . . . . . . . . 17698 1 59 1 8.2726 . . . . . . . . . . . . . 17698 1 59 2 120.99088 . . . . . . . . . . . . . 17698 1 60 1 7.92235 . . . . . . . . . . . . . 17698 1 60 2 118.02451 . . . . . . . . . . . . . 17698 1 61 1 7.1797 . . . . . . . . . . . . . 17698 1 61 2 113.47061 . . . . . . . . . . . . . 17698 1 62 1 7.43301 . . . . . . . . . . . . . 17698 1 62 2 122.16151 . . . . . . . . . . . . . 17698 1 63 1 7.59973 . . . . . . . . . . . . . 17698 1 63 2 110.94587 . . . . . . . . . . . . . 17698 1 64 1 8.895 . . . . . . . . . . . . . 17698 1 64 2 125.9055 . . . . . . . . . . . . . 17698 1 65 1 8.01371 . . . . . . . . . . . . . 17698 1 65 2 114.69732 . . . . . . . . . . . . . 17698 1 66 1 6.10739 . . . . . . . . . . . . . 17698 1 66 2 123.74417 . . . . . . . . . . . . . 17698 1 67 1 7.56748 . . . . . . . . . . . . . 17698 1 67 2 119.15432 . . . . . . . . . . . . . 17698 1 68 1 8.37899 . . . . . . . . . . . . . 17698 1 68 2 115.35572 . . . . . . . . . . . . . 17698 1 69 1 8.03927 . . . . . . . . . . . . . 17698 1 69 2 119.17228 . . . . . . . . . . . . . 17698 1 70 1 8.50305 . . . . . . . . . . . . . 17698 1 70 2 121.34387 . . . . . . . . . . . . . 17698 1 71 1 8.44423 . . . . . . . . . . . . . 17698 1 71 2 117.17512 . . . . . . . . . . . . . 17698 1 72 1 8.70356 . . . . . . . . . . . . . 17698 1 72 2 120.44984 . . . . . . . . . . . . . 17698 1 73 1 8.15249 . . . . . . . . . . . . . 17698 1 73 2 119.8808 . . . . . . . . . . . . . 17698 1 74 1 7.51079 . . . . . . . . . . . . . 17698 1 74 2 113.90611 . . . . . . . . . . . . . 17698 1 75 1 7.6682 . . . . . . . . . . . . . 17698 1 75 2 106.22388 . . . . . . . . . . . . . 17698 1 76 1 8.44106 . . . . . . . . . . . . . 17698 1 76 2 119.1526 . . . . . . . . . . . . . 17698 1 77 1 7.93552 . . . . . . . . . . . . . 17698 1 77 2 127.72337 . . . . . . . . . . . . . 17698 1 78 1 10.54116 . . . . . . . . . . . . . 17698 1 78 2 130.51295 . . . . . . . . . . . . . 17698 1 79 1 7.77565 . . . . . . . . . . . . . 17698 1 79 2 114.06183 . . . . . . . . . . . . . 17698 1 80 1 7.04109 . . . . . . . . . . . . . 17698 1 80 2 114.06072 . . . . . . . . . . . . . 17698 1 81 1 7.55965 . . . . . . . . . . . . . 17698 1 81 2 110.15981 . . . . . . . . . . . . . 17698 1 82 1 6.92863 . . . . . . . . . . . . . 17698 1 82 2 110.15707 . . . . . . . . . . . . . 17698 1 83 1 7.52298 . . . . . . . . . . . . . 17698 1 83 2 112.6684 . . . . . . . . . . . . . 17698 1 84 1 6.84943 . . . . . . . . . . . . . 17698 1 84 2 112.66805 . . . . . . . . . . . . . 17698 1 85 1 7.26828 . . . . . . . . . . . . . 17698 1 85 2 113.27872 . . . . . . . . . . . . . 17698 1 86 1 6.45134 . . . . . . . . . . . . . 17698 1 86 2 113.27837 . . . . . . . . . . . . . 17698 1 87 1 7.59648 . . . . . . . . . . . . . 17698 1 87 2 111.42719 . . . . . . . . . . . . . 17698 1 88 1 7.12311 . . . . . . . . . . . . . 17698 1 88 2 111.42596 . . . . . . . . . . . . . 17698 1 89 1 7.87299 . . . . . . . . . . . . . 17698 1 89 2 110.66734 . . . . . . . . . . . . . 17698 1 90 1 7.29641 . . . . . . . . . . . . . 17698 1 90 2 110.66988 . . . . . . . . . . . . . 17698 1 91 1 7.56172 . . . . . . . . . . . . . 17698 1 91 2 109.67531 . . . . . . . . . . . . . 17698 1 92 1 7.52903 . . . . . . . . . . . . . 17698 1 92 2 111.43748 . . . . . . . . . . . . . 17698 1 93 1 7.52551 . . . . . . . . . . . . . 17698 1 93 2 125.44399 . . . . . . . . . . . . . 17698 1 94 1 7.52536 . . . . . . . . . . . . . 17698 1 94 2 112.49358 . . . . . . . . . . . . . 17698 1 95 1 7.52633 . . . . . . . . . . . . . 17698 1 95 2 112.35315 . . . . . . . . . . . . . 17698 1 96 1 7.52495 . . . . . . . . . . . . . 17698 1 96 2 112.22588 . . . . . . . . . . . . . 17698 1 97 1 7.47555 . . . . . . . . . . . . . 17698 1 97 2 112.67648 . . . . . . . . . . . . . 17698 1 98 1 7.44119 . . . . . . . . . . . . . 17698 1 98 2 112.67277 . . . . . . . . . . . . . 17698 1 99 1 7.40746 . . . . . . . . . . . . . 17698 1 99 2 110.6879 . . . . . . . . . . . . . 17698 1 100 1 7.36648 . . . . . . . . . . . . . 17698 1 100 2 114.70827 . . . . . . . . . . . . . 17698 1 101 1 7.30021 . . . . . . . . . . . . . 17698 1 101 2 110.14278 . . . . . . . . . . . . . 17698 1 102 1 7.26805 . . . . . . . . . . . . . 17698 1 102 2 112.7879 . . . . . . . . . . . . . 17698 1 103 1 7.16864 . . . . . . . . . . . . . 17698 1 103 2 113.47262 . . . . . . . . . . . . . 17698 1 104 1 7.16702 . . . . . . . . . . . . . 17698 1 104 2 110.67428 . . . . . . . . . . . . . 17698 1 105 1 7.12527 . . . . . . . . . . . . . 17698 1 105 2 110.89618 . . . . . . . . . . . . . 17698 1 106 1 7.04567 . . . . . . . . . . . . . 17698 1 106 2 113.51453 . . . . . . . . . . . . . 17698 1 107 1 7.00443 . . . . . . . . . . . . . 17698 1 107 2 113.96164 . . . . . . . . . . . . . 17698 1 108 1 6.9386 . . . . . . . . . . . . . 17698 1 108 2 113.95795 . . . . . . . . . . . . . 17698 1 109 1 6.93283 . . . . . . . . . . . . . 17698 1 109 2 109.87123 . . . . . . . . . . . . . 17698 1 110 1 6.93129 . . . . . . . . . . . . . 17698 1 110 2 109.62508 . . . . . . . . . . . . . 17698 1 111 1 6.86264 . . . . . . . . . . . . . 17698 1 111 2 113.95219 . . . . . . . . . . . . . 17698 1 112 1 6.85309 . . . . . . . . . . . . . 17698 1 112 2 112.36175 . . . . . . . . . . . . . 17698 1 113 1 6.85228 . . . . . . . . . . . . . 17698 1 113 2 112.49187 . . . . . . . . . . . . . 17698 1 114 1 6.85227 . . . . . . . . . . . . . 17698 1 114 2 112.14163 . . . . . . . . . . . . . 17698 1 115 1 6.45554 . . . . . . . . . . . . . 17698 1 115 2 112.77358 . . . . . . . . . . . . . 17698 1 116 1 5.50262 . . . . . . . . . . . . . 17698 1 116 2 133.52521 . . . . . . . . . . . . . 17698 1 117 1 5.50324 . . . . . . . . . . . . . 17698 1 117 2 133.17847 . . . . . . . . . . . . . 17698 1 118 1 5.48854 . . . . . . . . . . . . . 17698 1 118 2 103.64656 . . . . . . . . . . . . . 17698 1 119 1 5.46953 . . . . . . . . . . . . . 17698 1 119 2 133.57309 . . . . . . . . . . . . . 17698 1 120 1 5.47009 . . . . . . . . . . . . . 17698 1 120 2 103.64656 . . . . . . . . . . . . . 17698 1 121 1 5.45955 . . . . . . . . . . . . . 17698 1 121 2 133.57309 . . . . . . . . . . . . . 17698 1 122 1 5.45708 . . . . . . . . . . . . . 17698 1 122 2 103.64656 . . . . . . . . . . . . . 17698 1 123 1 5.44076 . . . . . . . . . . . . . 17698 1 123 2 133.57309 . . . . . . . . . . . . . 17698 1 124 1 5.40832 . . . . . . . . . . . . . 17698 1 124 2 133.57309 . . . . . . . . . . . . . 17698 1 125 1 5.39886 . . . . . . . . . . . . . 17698 1 125 2 103.64656 . . . . . . . . . . . . . 17698 1 126 1 5.38247 . . . . . . . . . . . . . 17698 1 126 2 133.57309 . . . . . . . . . . . . . 17698 1 127 1 5.37409 . . . . . . . . . . . . . 17698 1 127 2 103.64656 . . . . . . . . . . . . . 17698 1 128 1 5.36487 . . . . . . . . . . . . . 17698 1 128 2 133.57309 . . . . . . . . . . . . . 17698 1 129 1 5.33224 . . . . . . . . . . . . . 17698 1 129 2 103.64656 . . . . . . . . . . . . . 17698 1 130 1 5.31015 . . . . . . . . . . . . . 17698 1 130 2 103.64656 . . . . . . . . . . . . . 17698 1 stop_ save_ ############################## # Heteronuclear NOE values # ############################## save_heteronuclear_noe_list_1 _Heteronucl_NOE_list.Sf_category heteronucl_NOEs _Heteronucl_NOE_list.Sf_framecode heteronuclear_noe_list_1 _Heteronucl_NOE_list.Entry_ID 17698 _Heteronucl_NOE_list.ID 1 _Heteronucl_NOE_list.Sample_condition_list_ID 1 _Heteronucl_NOE_list.Sample_condition_list_label $sample_conditions_1 _Heteronucl_NOE_list.Spectrometer_frequency_1H 500 _Heteronucl_NOE_list.Heteronuclear_NOE_val_type na _Heteronucl_NOE_list.NOE_ref_val 0 _Heteronucl_NOE_list.NOE_ref_description . _Heteronucl_NOE_list.Details invinoef3gpsi _Heteronucl_NOE_list.Text_data_format '; using sensitivity improvemen' _Heteronucl_NOE_list.Text_data 'for measuring H1-N15 NOE' loop_ _Heteronucl_NOE_experiment.Experiment_ID _Heteronucl_NOE_experiment.Experiment_name _Heteronucl_NOE_experiment.Sample_ID _Heteronucl_NOE_experiment.Sample_label _Heteronucl_NOE_experiment.Sample_state _Heteronucl_NOE_experiment.Entry_ID _Heteronucl_NOE_experiment.Heteronucl_NOE_list_ID 1 '3D 1H-15N NOESY' . . . 17698 1 stop_ loop_ _Heteronucl_NOE.ID _Heteronucl_NOE.Assembly_atom_ID_1 _Heteronucl_NOE.Entity_assembly_ID_1 _Heteronucl_NOE.Entity_ID_1 _Heteronucl_NOE.Comp_index_ID_1 _Heteronucl_NOE.Seq_ID_1 _Heteronucl_NOE.Comp_ID_1 _Heteronucl_NOE.Atom_ID_1 _Heteronucl_NOE.Atom_type_1 _Heteronucl_NOE.Atom_isotope_number_1 _Heteronucl_NOE.Assembly_atom_ID_2 _Heteronucl_NOE.Entity_assembly_ID_2 _Heteronucl_NOE.Entity_ID_2 _Heteronucl_NOE.Comp_index_ID_2 _Heteronucl_NOE.Seq_ID_2 _Heteronucl_NOE.Comp_ID_2 _Heteronucl_NOE.Atom_ID_2 _Heteronucl_NOE.Atom_type_2 _Heteronucl_NOE.Atom_isotope_number_2 _Heteronucl_NOE.Val _Heteronucl_NOE.Val_err _Heteronucl_NOE.Resonance_ID_1 _Heteronucl_NOE.Resonance_ID_2 _Heteronucl_NOE.Auth_entity_assembly_ID_1 _Heteronucl_NOE.Auth_seq_ID_1 _Heteronucl_NOE.Auth_comp_ID_1 _Heteronucl_NOE.Auth_atom_ID_1 _Heteronucl_NOE.Auth_entity_assembly_ID_2 _Heteronucl_NOE.Auth_seq_ID_2 _Heteronucl_NOE.Auth_comp_ID_2 _Heteronucl_NOE.Auth_atom_ID_2 _Heteronucl_NOE.Entry_ID _Heteronucl_NOE.Heteronucl_NOE_list_ID 1 . 1 1 4 4 LEU H H 1 . 1 1 4 4 LEU N N 15 -0.523449310492 0.0010 . . . 13 LEU H . 13 LEU N 17698 1 2 . 1 1 5 5 GLU H H 1 . 1 1 5 5 GLU N N 15 0.0225200959025 0.0010 . . . 14 GLU H . 14 GLU N 17698 1 3 . 1 1 6 6 THR H H 1 . 1 1 6 6 THR N N 15 0.542452233438 0.0020 . . . 15 THR H . 15 THR N 17698 1 4 . 1 1 7 7 PHE H H 1 . 1 1 7 7 PHE N N 15 0.725900701545 0.0020 . . . 16 PHE H . 16 PHE N 17698 1 5 . 1 1 9 9 LEU H H 1 . 1 1 9 9 LEU N N 15 0.655445805259 0.0010 . . . 18 LEU H . 18 LEU N 17698 1 6 . 1 1 10 10 ASP H H 1 . 1 1 10 10 ASP N N 15 0.685739694832 0.0010 . . . 19 ASP H . 19 ASP N 17698 1 7 . 1 1 11 11 VAL H H 1 . 1 1 11 11 VAL N N 15 0.705008313539 0.0020 . . . 20 VAL H . 20 VAL N 17698 1 8 . 1 1 12 12 LEU H H 1 . 1 1 12 12 LEU N N 15 0.728107013577 0.0030 . . . 21 LEU H . 21 LEU N 17698 1 9 . 1 1 13 13 VAL H H 1 . 1 1 13 13 VAL N N 15 0.699224953643 0.0020 . . . 22 VAL H . 22 VAL N 17698 1 10 . 1 1 14 14 ASN H H 1 . 1 1 14 14 ASN N N 15 -1.17567754576 0.013 . . . 23 ASN H . 23 ASN N 17698 1 11 . 1 1 15 15 THR H H 1 . 1 1 15 15 THR N N 15 0.565964943772 0.0020 . . . 24 THR H . 24 THR N 17698 1 12 . 1 1 16 16 ALA H H 1 . 1 1 16 16 ALA N N 15 0.678920569927 0.0020 . . . 25 ALA H . 25 ALA N 17698 1 13 . 1 1 17 17 ALA H H 1 . 1 1 17 17 ALA N N 15 0.622517859295 0.0010 . . . 26 ALA H . 26 ALA N 17698 1 14 . 1 1 18 18 GLU H H 1 . 1 1 18 18 GLU N N 15 0.700499097439 0.0020 . . . 27 GLU H . 27 GLU N 17698 1 15 . 1 1 19 19 ASP H H 1 . 1 1 19 19 ASP N N 15 0.692361341776 0.0020 . . . 28 ASP H . 28 ASP N 17698 1 16 . 1 1 20 20 LEU H H 1 . 1 1 20 20 LEU N N 15 0.669513354153 0.0020 . . . 29 LEU H . 29 LEU N 17698 1 17 . 1 1 22 22 ARG H H 1 . 1 1 22 22 ARG N N 15 0.75458787 0.0010 . . . 31 ARG H . 31 ARG N 17698 1 18 . 1 1 23 23 GLY H H 1 . 1 1 23 23 GLY N N 15 0.674310698817 0.0030 . . . 32 GLY H . 32 GLY N 17698 1 19 . 1 1 24 24 VAL H H 1 . 1 1 24 24 VAL N N 15 0.75213661304 0.0020 . . . 33 VAL H . 33 VAL N 17698 1 20 . 1 1 25 25 ASP H H 1 . 1 1 25 25 ASP N N 15 0.759026448394 0.0070 . . . 34 ASP H . 34 ASP N 17698 1 21 . 1 1 27 27 SER H H 1 . 1 1 27 27 SER N N 15 0.729595830268 0.0020 . . . 36 SER H . 36 SER N 17698 1 22 . 1 1 28 28 ARG H H 1 . 1 1 28 28 ARG N N 15 0.705694612047 0.0020 . . . 37 ARG H . 37 ARG N 17698 1 23 . 1 1 29 29 LYS H H 1 . 1 1 29 29 LYS N N 15 0.777538933194 0.0020 . . . 38 LYS H . 38 LYS N 17698 1 24 . 1 1 30 30 GLU H H 1 . 1 1 30 30 GLU N N 15 0.717385438046 0.0030 . . . 39 GLU H . 39 GLU N 17698 1 25 . 1 1 31 31 ASN H H 1 . 1 1 31 31 ASN N N 15 0.738373603571 0.0010 . . . 40 ASN H . 40 ASN N 17698 1 26 . 1 1 32 32 PHE H H 1 . 1 1 32 32 PHE N N 15 0.712458911829 0.0020 . . . 41 PHE H . 41 PHE N 17698 1 27 . 1 1 33 33 LEU H H 1 . 1 1 33 33 LEU N N 15 0.696304170158 0.0020 . . . 42 LEU H . 42 LEU N 17698 1 28 . 1 1 34 34 SER H H 1 . 1 1 34 34 SER N N 15 0.756687752503 0.0020 . . . 43 SER H . 43 SER N 17698 1 29 . 1 1 35 35 ASP H H 1 . 1 1 35 35 ASP N N 15 0.79105002945 0.0020 . . . 44 ASP H . 44 ASP N 17698 1 30 . 1 1 36 36 GLU H H 1 . 1 1 36 36 GLU N N 15 0.757014655032 0.0010 . . . 45 GLU H . 45 GLU N 17698 1 31 . 1 1 37 37 ASP H H 1 . 1 1 37 37 ASP N N 15 0.736274902961 0.0010 . . . 46 ASP H . 46 ASP N 17698 1 32 . 1 1 38 38 PHE H H 1 . 1 1 38 38 PHE N N 15 0.781981677519 0.0010 . . . 47 PHE H . 47 PHE N 17698 1 33 . 1 1 39 39 LYS H H 1 . 1 1 39 39 LYS N N 15 0.701079984204 0.0010 . . . 48 LYS H . 48 LYS N 17698 1 34 . 1 1 40 40 ALA H H 1 . 1 1 40 40 ALA N N 15 0.762180340014 0.0010 . . . 49 ALA H . 49 ALA N 17698 1 35 . 1 1 41 41 VAL H H 1 . 1 1 41 41 VAL N N 15 0.757499356371 0.0010 . . . 50 VAL H . 50 VAL N 17698 1 36 . 1 1 42 42 PHE H H 1 . 1 1 42 42 PHE N N 15 0.698942537351 0.0020 . . . 51 PHE H . 51 PHE N 17698 1 37 . 1 1 43 43 GLY H H 1 . 1 1 43 43 GLY N N 15 0.738110398195 0.0010 . . . 52 GLY H . 52 GLY N 17698 1 38 . 1 1 44 44 MET H H 1 . 1 1 44 44 MET N N 15 0.689386137115 0.0010 . . . 53 MET H . 53 MET N 17698 1 39 . 1 1 45 45 THR H H 1 . 1 1 45 45 THR N N 15 0.747271652015 0.0010 . . . 54 THR H . 54 THR N 17698 1 40 . 1 1 46 46 ARG H H 1 . 1 1 46 46 ARG N N 15 0.718899026035 0.0010 . . . 55 ARG H . 55 ARG N 17698 1 41 . 1 1 47 47 SER H H 1 . 1 1 47 47 SER N N 15 0.763015198313 0.0050 . . . 56 SER H . 56 SER N 17698 1 42 . 1 1 48 48 ALA H H 1 . 1 1 48 48 ALA N N 15 0.701461817386 0.0010 . . . 57 ALA H . 57 ALA N 17698 1 43 . 1 1 49 49 PHE H H 1 . 1 1 49 49 PHE N N 15 0.704459877849 0.0010 . . . 58 PHE H . 58 PHE N 17698 1 44 . 1 1 50 50 ALA H H 1 . 1 1 50 50 ALA N N 15 0.727221833773 0.0010 . . . 59 ALA H . 59 ALA N 17698 1 45 . 1 1 51 51 ASN H H 1 . 1 1 51 51 ASN N N 15 0.708445619831 0.0010 . . . 60 ASN H . 60 ASN N 17698 1 46 . 1 1 52 52 LEU H H 1 . 1 1 52 52 LEU N N 15 0.78695071997 0.0010 . . . 61 LEU H . 61 LEU N 17698 1 47 . 1 1 54 54 LEU H H 1 . 1 1 54 54 LEU N N 15 0.727060003255 0.0070 . . . 63 LEU H . 63 LEU N 17698 1 48 . 1 1 55 55 TRP H H 1 . 1 1 55 55 TRP N N 15 0.704780081553 0.0010 . . . 64 TRP H . 64 TRP N 17698 1 49 . 1 1 56 56 LYS H H 1 . 1 1 56 56 LYS N N 15 0.728655521675 0.0010 . . . 65 LYS H . 65 LYS N 17698 1 50 . 1 1 57 57 GLN H H 1 . 1 1 57 57 GLN N N 15 0.735503009194 0.0010 . . . 66 GLN H . 66 GLN N 17698 1 51 . 1 1 58 58 GLN H H 1 . 1 1 58 58 GLN N N 15 0.66515927749 0.0010 . . . 67 GLN H . 67 GLN N 17698 1 52 . 1 1 59 59 ASN H H 1 . 1 1 59 59 ASN N N 15 0.686009562278 0.0010 . . . 68 ASN H . 68 ASN N 17698 1 53 . 1 1 60 60 LEU H H 1 . 1 1 60 60 LEU N N 15 0.739041616883 0.0010 . . . 69 LEU H . 69 LEU N 17698 1 54 . 1 1 61 61 LYS H H 1 . 1 1 61 61 LYS N N 15 0.775910437243 0.0010 . . . 70 LYS H . 70 LYS N 17698 1 55 . 1 1 62 62 LYS H H 1 . 1 1 62 62 LYS N N 15 0.720057807678 0.0010 . . . 71 LYS H . 71 LYS N 17698 1 56 . 1 1 63 63 GLU H H 1 . 1 1 63 63 GLU N N 15 0.727151771195 0.0010 . . . 72 GLU H . 72 GLU N 17698 1 57 . 1 1 64 64 LYS H H 1 . 1 1 64 64 LYS N N 15 0.708011324847 0.0010 . . . 73 LYS H . 73 LYS N 17698 1 58 . 1 1 65 65 GLY H H 1 . 1 1 65 65 GLY N N 15 0.700385935919 0.0010 . . . 74 GLY H . 74 GLY N 17698 1 59 . 1 1 66 66 LEU H H 1 . 1 1 66 66 LEU N N 15 0.738943790638 0.0020 . . . 75 LEU H . 75 LEU N 17698 1 60 . 1 1 67 67 PHE H H 1 . 1 1 67 67 PHE N N 15 0.67691650024 0.0010 . . . 76 PHE H . 76 PHE N 17698 1 61 . 1 1 55 55 TRP H H 1 . 1 1 55 55 TRP N N 15 0.651701490472 0.0010 . . . 64 TRP H . 64 TRP N 17698 1 62 . 1 1 14 14 ASN H H 1 . 1 1 14 14 ASN N N 15 0.106540212503 0.015 . . . 23 ASN H . 23 ASN N 17698 1 63 . 1 1 14 14 ASN H H 1 . 1 1 14 14 ASN N N 15 0.325395750871 0.013 . . . 23 ASN H . 23 ASN N 17698 1 64 . 1 1 31 31 ASN H H 1 . 1 1 31 31 ASN N N 15 0.366948626292 0.012 . . . 40 ASN H . 40 ASN N 17698 1 65 . 1 1 31 31 ASN H H 1 . 1 1 31 31 ASN N N 15 0.14783183981 0.011 . . . 40 ASN H . 40 ASN N 17698 1 66 . 1 1 51 51 ASN H H 1 . 1 1 51 51 ASN N N 15 -0.195128606868 0.011 . . . 60 ASN H . 60 ASN N 17698 1 67 . 1 1 51 51 ASN H H 1 . 1 1 51 51 ASN N N 15 0.328280197747 0.0090 . . . 60 ASN H . 60 ASN N 17698 1 68 . 1 1 57 57 GLN H H 1 . 1 1 57 57 GLN N N 15 0.468572630188 0.013 . . . 66 GLN H . 66 GLN N 17698 1 69 . 1 1 57 57 GLN H H 1 . 1 1 57 57 GLN N N 15 0.730635769689 0.017 . . . 66 GLN H . 66 GLN N 17698 1 70 . 1 1 58 58 GLN H H 1 . 1 1 58 58 GLN N N 15 0.257110612375 0.012 . . . 67 GLN H . 67 GLN N 17698 1 71 . 1 1 58 58 GLN H H 1 . 1 1 58 58 GLN N N 15 0.0484594935078 0.0090 . . . 67 GLN H . 67 GLN N 17698 1 72 . 1 1 59 59 ASN H H 1 . 1 1 59 59 ASN N N 15 0.0489486715255 0.011 . . . 68 ASN H . 68 ASN N 17698 1 73 . 1 1 59 59 ASN H H 1 . 1 1 59 59 ASN N N 15 -0.208960037996 0.011 . . . 68 ASN H . 68 ASN N 17698 1 stop_ save_ save_heteronuclear_noe_list_2 _Heteronucl_NOE_list.Sf_category heteronucl_NOEs _Heteronucl_NOE_list.Sf_framecode heteronuclear_noe_list_2 _Heteronucl_NOE_list.Entry_ID 17698 _Heteronucl_NOE_list.ID 2 _Heteronucl_NOE_list.Sample_condition_list_ID 1 _Heteronucl_NOE_list.Sample_condition_list_label $sample_conditions_1 _Heteronucl_NOE_list.Spectrometer_frequency_1H 500 _Heteronucl_NOE_list.Heteronuclear_NOE_val_type na _Heteronucl_NOE_list.NOE_ref_val 0 _Heteronucl_NOE_list.NOE_ref_description . _Heteronucl_NOE_list.Details invinoef3gpsi _Heteronucl_NOE_list.Text_data_format . _Heteronucl_NOE_list.Text_data . loop_ _Heteronucl_NOE_experiment.Experiment_ID _Heteronucl_NOE_experiment.Experiment_name _Heteronucl_NOE_experiment.Sample_ID _Heteronucl_NOE_experiment.Sample_label _Heteronucl_NOE_experiment.Sample_state _Heteronucl_NOE_experiment.Entry_ID _Heteronucl_NOE_experiment.Heteronucl_NOE_list_ID 1 '3D 1H-15N NOESY' . . . 17698 2 stop_ loop_ _Heteronucl_NOE.ID _Heteronucl_NOE.Assembly_atom_ID_1 _Heteronucl_NOE.Entity_assembly_ID_1 _Heteronucl_NOE.Entity_ID_1 _Heteronucl_NOE.Comp_index_ID_1 _Heteronucl_NOE.Seq_ID_1 _Heteronucl_NOE.Comp_ID_1 _Heteronucl_NOE.Atom_ID_1 _Heteronucl_NOE.Atom_type_1 _Heteronucl_NOE.Atom_isotope_number_1 _Heteronucl_NOE.Assembly_atom_ID_2 _Heteronucl_NOE.Entity_assembly_ID_2 _Heteronucl_NOE.Entity_ID_2 _Heteronucl_NOE.Comp_index_ID_2 _Heteronucl_NOE.Seq_ID_2 _Heteronucl_NOE.Comp_ID_2 _Heteronucl_NOE.Atom_ID_2 _Heteronucl_NOE.Atom_type_2 _Heteronucl_NOE.Atom_isotope_number_2 _Heteronucl_NOE.Val _Heteronucl_NOE.Val_err _Heteronucl_NOE.Resonance_ID_1 _Heteronucl_NOE.Resonance_ID_2 _Heteronucl_NOE.Auth_entity_assembly_ID_1 _Heteronucl_NOE.Auth_seq_ID_1 _Heteronucl_NOE.Auth_comp_ID_1 _Heteronucl_NOE.Auth_atom_ID_1 _Heteronucl_NOE.Auth_entity_assembly_ID_2 _Heteronucl_NOE.Auth_seq_ID_2 _Heteronucl_NOE.Auth_comp_ID_2 _Heteronucl_NOE.Auth_atom_ID_2 _Heteronucl_NOE.Entry_ID _Heteronucl_NOE.Heteronucl_NOE_list_ID 1 . 1 1 4 4 LEU H H 1 . 1 1 4 4 LEU N N 15 -0.516208578255 0.0010 . . . 13 LEU H . 13 LEU N 17698 2 2 . 1 1 5 5 GLU H H 1 . 1 1 5 5 GLU N N 15 0.0463998981054 0.0010 . . . 14 GLU H . 14 GLU N 17698 2 3 . 1 1 6 6 THR H H 1 . 1 1 6 6 THR N N 15 0.570210896851 0.0020 . . . 15 THR H . 15 THR N 17698 2 4 . 1 1 7 7 PHE H H 1 . 1 1 7 7 PHE N N 15 0.69669091436 0.0030 . . . 16 PHE H . 16 PHE N 17698 2 5 . 1 1 9 9 LEU H H 1 . 1 1 9 9 LEU N N 15 0.688704980629 0.0010 . . . 18 LEU H . 18 LEU N 17698 2 6 . 1 1 10 10 ASP H H 1 . 1 1 10 10 ASP N N 15 0.689008194186 0.0010 . . . 19 ASP H . 19 ASP N 17698 2 7 . 1 1 11 11 VAL H H 1 . 1 1 11 11 VAL N N 15 0.752120758075 0.0020 . . . 20 VAL H . 20 VAL N 17698 2 8 . 1 1 12 12 LEU H H 1 . 1 1 12 12 LEU N N 15 0.724158689013 0.0030 . . . 21 LEU H . 21 LEU N 17698 2 9 . 1 1 13 13 VAL H H 1 . 1 1 13 13 VAL N N 15 0.711559035093 0.0020 . . . 22 VAL H . 22 VAL N 17698 2 10 . 1 1 14 14 ASN H H 1 . 1 1 14 14 ASN N N 15 -1.2357266414 0.013 . . . 23 ASN H . 23 ASN N 17698 2 11 . 1 1 15 15 THR H H 1 . 1 1 15 15 THR N N 15 0.587452157341 0.0020 . . . 24 THR H . 24 THR N 17698 2 12 . 1 1 16 16 ALA H H 1 . 1 1 16 16 ALA N N 15 0.72600855637 0.0020 . . . 25 ALA H . 25 ALA N 17698 2 13 . 1 1 17 17 ALA H H 1 . 1 1 17 17 ALA N N 15 0.64423314896 0.0010 . . . 26 ALA H . 26 ALA N 17698 2 14 . 1 1 18 18 GLU H H 1 . 1 1 18 18 GLU N N 15 0.689534952022 0.0020 . . . 27 GLU H . 27 GLU N 17698 2 15 . 1 1 19 19 ASP H H 1 . 1 1 19 19 ASP N N 15 0.738497121275 0.0020 . . . 28 ASP H . 28 ASP N 17698 2 16 . 1 1 20 20 LEU H H 1 . 1 1 20 20 LEU N N 15 0.695244437786 0.0020 . . . 29 LEU H . 29 LEU N 17698 2 17 . 1 1 22 22 ARG H H 1 . 1 1 22 22 ARG N N 15 0.750911998985 0.0010 . . . 31 ARG H . 31 ARG N 17698 2 18 . 1 1 23 23 GLY H H 1 . 1 1 23 23 GLY N N 15 0.693757297208 0.0030 . . . 32 GLY H . 32 GLY N 17698 2 19 . 1 1 24 24 VAL H H 1 . 1 1 24 24 VAL N N 15 0.730915280347 0.0020 . . . 33 VAL H . 33 VAL N 17698 2 20 . 1 1 25 25 ASP H H 1 . 1 1 25 25 ASP N N 15 0.820467915898 0.0080 . . . 34 ASP H . 34 ASP N 17698 2 21 . 1 1 27 27 SER H H 1 . 1 1 27 27 SER N N 15 0.742254402437 0.0020 . . . 36 SER H . 36 SER N 17698 2 22 . 1 1 28 28 ARG H H 1 . 1 1 28 28 ARG N N 15 0.679261543117 0.0020 . . . 37 ARG H . 37 ARG N 17698 2 23 . 1 1 29 29 LYS H H 1 . 1 1 29 29 LYS N N 15 0.781968378033 0.0020 . . . 38 LYS H . 38 LYS N 17698 2 24 . 1 1 30 30 GLU H H 1 . 1 1 30 30 GLU N N 15 0.731365016666 0.0030 . . . 39 GLU H . 39 GLU N 17698 2 25 . 1 1 31 31 ASN H H 1 . 1 1 31 31 ASN N N 15 0.76290535953 0.0010 . . . 40 ASN H . 40 ASN N 17698 2 26 . 1 1 32 32 PHE H H 1 . 1 1 32 32 PHE N N 15 0.73020300577 0.0020 . . . 41 PHE H . 41 PHE N 17698 2 27 . 1 1 33 33 LEU H H 1 . 1 1 33 33 LEU N N 15 0.752480838006 0.0030 . . . 42 LEU H . 42 LEU N 17698 2 28 . 1 1 34 34 SER H H 1 . 1 1 34 34 SER N N 15 0.756970845464 0.0020 . . . 43 SER H . 43 SER N 17698 2 29 . 1 1 35 35 ASP H H 1 . 1 1 35 35 ASP N N 15 0.791038317793 0.0020 . . . 44 ASP H . 44 ASP N 17698 2 30 . 1 1 36 36 GLU H H 1 . 1 1 36 36 GLU N N 15 0.787563291498 0.0010 . . . 45 GLU H . 45 GLU N 17698 2 31 . 1 1 37 37 ASP H H 1 . 1 1 37 37 ASP N N 15 0.722599140842 0.0010 . . . 46 ASP H . 46 ASP N 17698 2 32 . 1 1 38 38 PHE H H 1 . 1 1 38 38 PHE N N 15 0.765710199035 0.0010 . . . 47 PHE H . 47 PHE N 17698 2 33 . 1 1 39 39 LYS H H 1 . 1 1 39 39 LYS N N 15 0.734235771147 0.0010 . . . 48 LYS H . 48 LYS N 17698 2 34 . 1 1 40 40 ALA H H 1 . 1 1 40 40 ALA N N 15 0.804923569925 0.0010 . . . 49 ALA H . 49 ALA N 17698 2 35 . 1 1 41 41 VAL H H 1 . 1 1 41 41 VAL N N 15 0.723621001902 0.0010 . . . 50 VAL H . 50 VAL N 17698 2 36 . 1 1 42 42 PHE H H 1 . 1 1 42 42 PHE N N 15 0.719338639352 0.0020 . . . 51 PHE H . 51 PHE N 17698 2 37 . 1 1 43 43 GLY H H 1 . 1 1 43 43 GLY N N 15 0.730858092152 0.0010 . . . 52 GLY H . 52 GLY N 17698 2 38 . 1 1 44 44 MET H H 1 . 1 1 44 44 MET N N 15 0.719740487975 0.0010 . . . 53 MET H . 53 MET N 17698 2 39 . 1 1 45 45 THR H H 1 . 1 1 45 45 THR N N 15 0.751530875531 0.0010 . . . 54 THR H . 54 THR N 17698 2 40 . 1 1 46 46 ARG H H 1 . 1 1 46 46 ARG N N 15 0.744277989396 0.0010 . . . 55 ARG H . 55 ARG N 17698 2 41 . 1 1 47 47 SER H H 1 . 1 1 47 47 SER N N 15 0.699671805054 0.0050 . . . 56 SER H . 56 SER N 17698 2 42 . 1 1 48 48 ALA H H 1 . 1 1 48 48 ALA N N 15 0.721455977459 0.0010 . . . 57 ALA H . 57 ALA N 17698 2 43 . 1 1 49 49 PHE H H 1 . 1 1 49 49 PHE N N 15 0.721216085531 0.0010 . . . 58 PHE H . 58 PHE N 17698 2 44 . 1 1 50 50 ALA H H 1 . 1 1 50 50 ALA N N 15 0.715285079805 0.0010 . . . 59 ALA H . 59 ALA N 17698 2 45 . 1 1 51 51 ASN H H 1 . 1 1 51 51 ASN N N 15 0.707257815963 0.0010 . . . 60 ASN H . 60 ASN N 17698 2 46 . 1 1 52 52 LEU H H 1 . 1 1 52 52 LEU N N 15 0.750049822219 0.0010 . . . 61 LEU H . 61 LEU N 17698 2 47 . 1 1 54 54 LEU H H 1 . 1 1 54 54 LEU N N 15 0.842818768025 0.0070 . . . 63 LEU H . 63 LEU N 17698 2 48 . 1 1 55 55 TRP H H 1 . 1 1 55 55 TRP N N 15 0.70417614412 0.0010 . . . 64 TRP H . 64 TRP N 17698 2 49 . 1 1 56 56 LYS H H 1 . 1 1 56 56 LYS N N 15 0.731676445027 0.0010 . . . 65 LYS H . 65 LYS N 17698 2 50 . 1 1 57 57 GLN H H 1 . 1 1 57 57 GLN N N 15 0.722893666473 0.0010 . . . 66 GLN H . 66 GLN N 17698 2 51 . 1 1 58 58 GLN H H 1 . 1 1 58 58 GLN N N 15 0.68955811779 0.0010 . . . 67 GLN H . 67 GLN N 17698 2 52 . 1 1 59 59 ASN H H 1 . 1 1 59 59 ASN N N 15 0.726009359624 0.0010 . . . 68 ASN H . 68 ASN N 17698 2 53 . 1 1 60 60 LEU H H 1 . 1 1 60 60 LEU N N 15 0.753072371579 0.0010 . . . 69 LEU H . 69 LEU N 17698 2 54 . 1 1 61 61 LYS H H 1 . 1 1 61 61 LYS N N 15 0.739443093264 0.0010 . . . 70 LYS H . 70 LYS N 17698 2 55 . 1 1 62 62 LYS H H 1 . 1 1 62 62 LYS N N 15 0.698001084508 0.0010 . . . 71 LYS H . 71 LYS N 17698 2 56 . 1 1 63 63 GLU H H 1 . 1 1 63 63 GLU N N 15 0.749759530481 0.0010 . . . 72 GLU H . 72 GLU N 17698 2 57 . 1 1 64 64 LYS H H 1 . 1 1 64 64 LYS N N 15 0.717690809592 0.0020 . . . 73 LYS H . 73 LYS N 17698 2 58 . 1 1 65 65 GLY H H 1 . 1 1 65 65 GLY N N 15 0.700225636087 0.0010 . . . 74 GLY H . 74 GLY N 17698 2 59 . 1 1 66 66 LEU H H 1 . 1 1 66 66 LEU N N 15 0.689931320768 0.0020 . . . 75 LEU H . 75 LEU N 17698 2 60 . 1 1 67 67 PHE H H 1 . 1 1 67 67 PHE N N 15 0.680854930306 0.0010 . . . 76 PHE H . 76 PHE N 17698 2 61 . 1 1 55 55 TRP H H 1 . 1 1 55 55 TRP N N 15 0.65882122076 0.0010 . . . 64 TRP H . 64 TRP N 17698 2 62 . 1 1 14 14 ASN H H 1 . 1 1 14 14 ASN N N 15 0.45759915918 0.016 . . . 23 ASN H . 23 ASN N 17698 2 63 . 1 1 14 14 ASN H H 1 . 1 1 14 14 ASN N N 15 0.451525440749 0.013 . . . 23 ASN H . 23 ASN N 17698 2 64 . 1 1 31 31 ASN H H 1 . 1 1 31 31 ASN N N 15 0.726685421086 0.014 . . . 40 ASN H . 40 ASN N 17698 2 65 . 1 1 31 31 ASN H H 1 . 1 1 31 31 ASN N N 15 0.383495704288 0.011 . . . 40 ASN H . 40 ASN N 17698 2 66 . 1 1 51 51 ASN H H 1 . 1 1 51 51 ASN N N 15 0.0440153216069 0.013 . . . 60 ASN H . 60 ASN N 17698 2 67 . 1 1 51 51 ASN H H 1 . 1 1 51 51 ASN N N 15 0.543262979156 0.0090 . . . 60 ASN H . 60 ASN N 17698 2 68 . 1 1 57 57 GLN H H 1 . 1 1 57 57 GLN N N 15 0.481497148917 0.013 . . . 66 GLN H . 66 GLN N 17698 2 69 . 1 1 57 57 GLN H H 1 . 1 1 57 57 GLN N N 15 0.504665349778 0.018 . . . 66 GLN H . 66 GLN N 17698 2 70 . 1 1 58 58 GLN H H 1 . 1 1 58 58 GLN N N 15 0.244744811007 0.01 . . . 67 GLN H . 67 GLN N 17698 2 71 . 1 1 58 58 GLN H H 1 . 1 1 58 58 GLN N N 15 0.0141264317799 0.0080 . . . 67 GLN H . 67 GLN N 17698 2 72 . 1 1 59 59 ASN H H 1 . 1 1 59 59 ASN N N 15 0.0770541799845 0.015 . . . 68 ASN H . 68 ASN N 17698 2 73 . 1 1 59 59 ASN H H 1 . 1 1 59 59 ASN N N 15 -0.456958279976 0.01 . . . 68 ASN H . 68 ASN N 17698 2 stop_ save_ save_heteronuclear_noe_list_3 _Heteronucl_NOE_list.Sf_category heteronucl_NOEs _Heteronucl_NOE_list.Sf_framecode heteronuclear_noe_list_3 _Heteronucl_NOE_list.Entry_ID 17698 _Heteronucl_NOE_list.ID 3 _Heteronucl_NOE_list.Sample_condition_list_ID 1 _Heteronucl_NOE_list.Sample_condition_list_label $sample_conditions_1 _Heteronucl_NOE_list.Spectrometer_frequency_1H 500 _Heteronucl_NOE_list.Heteronuclear_NOE_val_type na _Heteronucl_NOE_list.NOE_ref_val 0 _Heteronucl_NOE_list.NOE_ref_description . _Heteronucl_NOE_list.Details invinoef3gpsi _Heteronucl_NOE_list.Text_data_format . _Heteronucl_NOE_list.Text_data . loop_ _Heteronucl_NOE_experiment.Experiment_ID _Heteronucl_NOE_experiment.Experiment_name _Heteronucl_NOE_experiment.Sample_ID _Heteronucl_NOE_experiment.Sample_label _Heteronucl_NOE_experiment.Sample_state _Heteronucl_NOE_experiment.Entry_ID _Heteronucl_NOE_experiment.Heteronucl_NOE_list_ID 1 '3D 1H-15N NOESY' . . . 17698 3 stop_ loop_ _Heteronucl_NOE.ID _Heteronucl_NOE.Assembly_atom_ID_1 _Heteronucl_NOE.Entity_assembly_ID_1 _Heteronucl_NOE.Entity_ID_1 _Heteronucl_NOE.Comp_index_ID_1 _Heteronucl_NOE.Seq_ID_1 _Heteronucl_NOE.Comp_ID_1 _Heteronucl_NOE.Atom_ID_1 _Heteronucl_NOE.Atom_type_1 _Heteronucl_NOE.Atom_isotope_number_1 _Heteronucl_NOE.Assembly_atom_ID_2 _Heteronucl_NOE.Entity_assembly_ID_2 _Heteronucl_NOE.Entity_ID_2 _Heteronucl_NOE.Comp_index_ID_2 _Heteronucl_NOE.Seq_ID_2 _Heteronucl_NOE.Comp_ID_2 _Heteronucl_NOE.Atom_ID_2 _Heteronucl_NOE.Atom_type_2 _Heteronucl_NOE.Atom_isotope_number_2 _Heteronucl_NOE.Val _Heteronucl_NOE.Val_err _Heteronucl_NOE.Resonance_ID_1 _Heteronucl_NOE.Resonance_ID_2 _Heteronucl_NOE.Auth_entity_assembly_ID_1 _Heteronucl_NOE.Auth_seq_ID_1 _Heteronucl_NOE.Auth_comp_ID_1 _Heteronucl_NOE.Auth_atom_ID_1 _Heteronucl_NOE.Auth_entity_assembly_ID_2 _Heteronucl_NOE.Auth_seq_ID_2 _Heteronucl_NOE.Auth_comp_ID_2 _Heteronucl_NOE.Auth_atom_ID_2 _Heteronucl_NOE.Entry_ID _Heteronucl_NOE.Heteronucl_NOE_list_ID 1 . 1 1 4 4 LEU H H 1 . 1 1 4 4 LEU N N 15 -0.523449310492 0.0010 . . . 13 LEU H . 13 LEU N 17698 3 2 . 1 1 5 5 GLU H H 1 . 1 1 5 5 GLU N N 15 0.0225200959025 0.0010 . . . 14 GLU H . 14 GLU N 17698 3 3 . 1 1 6 6 THR H H 1 . 1 1 6 6 THR N N 15 0.542452233438 0.0020 . . . 15 THR H . 15 THR N 17698 3 4 . 1 1 7 7 PHE H H 1 . 1 1 7 7 PHE N N 15 0.725900701545 0.0020 . . . 16 PHE H . 16 PHE N 17698 3 5 . 1 1 9 9 LEU H H 1 . 1 1 9 9 LEU N N 15 0.655445805259 0.0010 . . . 18 LEU H . 18 LEU N 17698 3 6 . 1 1 10 10 ASP H H 1 . 1 1 10 10 ASP N N 15 0.685739694832 0.0010 . . . 19 ASP H . 19 ASP N 17698 3 7 . 1 1 11 11 VAL H H 1 . 1 1 11 11 VAL N N 15 0.705008313539 0.0020 . . . 20 VAL H . 20 VAL N 17698 3 8 . 1 1 12 12 LEU H H 1 . 1 1 12 12 LEU N N 15 0.728107013577 0.0030 . . . 21 LEU H . 21 LEU N 17698 3 9 . 1 1 13 13 VAL H H 1 . 1 1 13 13 VAL N N 15 0.699224953643 0.0020 . . . 22 VAL H . 22 VAL N 17698 3 10 . 1 1 14 14 ASN H H 1 . 1 1 14 14 ASN N N 15 -1.17567754576 0.013 . . . 23 ASN H . 23 ASN N 17698 3 11 . 1 1 15 15 THR H H 1 . 1 1 15 15 THR N N 15 0.565964943772 0.0020 . . . 24 THR H . 24 THR N 17698 3 12 . 1 1 16 16 ALA H H 1 . 1 1 16 16 ALA N N 15 0.678920569927 0.0020 . . . 25 ALA H . 25 ALA N 17698 3 13 . 1 1 17 17 ALA H H 1 . 1 1 17 17 ALA N N 15 0.622517859295 0.0010 . . . 26 ALA H . 26 ALA N 17698 3 14 . 1 1 18 18 GLU H H 1 . 1 1 18 18 GLU N N 15 0.700499097439 0.0020 . . . 27 GLU H . 27 GLU N 17698 3 15 . 1 1 19 19 ASP H H 1 . 1 1 19 19 ASP N N 15 0.692361341776 0.0020 . . . 28 ASP H . 28 ASP N 17698 3 16 . 1 1 20 20 LEU H H 1 . 1 1 20 20 LEU N N 15 0.669513354153 0.0020 . . . 29 LEU H . 29 LEU N 17698 3 17 . 1 1 22 22 ARG H H 1 . 1 1 22 22 ARG N N 15 0.75458787 0.0010 . . . 31 ARG H . 31 ARG N 17698 3 18 . 1 1 23 23 GLY H H 1 . 1 1 23 23 GLY N N 15 0.674310698817 0.0030 . . . 32 GLY H . 32 GLY N 17698 3 19 . 1 1 24 24 VAL H H 1 . 1 1 24 24 VAL N N 15 0.75213661304 0.0020 . . . 33 VAL H . 33 VAL N 17698 3 20 . 1 1 25 25 ASP H H 1 . 1 1 25 25 ASP N N 15 0.759026448394 0.0070 . . . 34 ASP H . 34 ASP N 17698 3 21 . 1 1 27 27 SER H H 1 . 1 1 27 27 SER N N 15 0.729595830268 0.0020 . . . 36 SER H . 36 SER N 17698 3 22 . 1 1 28 28 ARG H H 1 . 1 1 28 28 ARG N N 15 0.705694612047 0.0020 . . . 37 ARG H . 37 ARG N 17698 3 23 . 1 1 29 29 LYS H H 1 . 1 1 29 29 LYS N N 15 0.777538933194 0.0020 . . . 38 LYS H . 38 LYS N 17698 3 24 . 1 1 30 30 GLU H H 1 . 1 1 30 30 GLU N N 15 0.717385438046 0.0030 . . . 39 GLU H . 39 GLU N 17698 3 25 . 1 1 31 31 ASN H H 1 . 1 1 31 31 ASN N N 15 0.738373603571 0.0010 . . . 40 ASN H . 40 ASN N 17698 3 26 . 1 1 32 32 PHE H H 1 . 1 1 32 32 PHE N N 15 0.712458911829 0.0020 . . . 41 PHE H . 41 PHE N 17698 3 27 . 1 1 33 33 LEU H H 1 . 1 1 33 33 LEU N N 15 0.696304170158 0.0020 . . . 42 LEU H . 42 LEU N 17698 3 28 . 1 1 34 34 SER H H 1 . 1 1 34 34 SER N N 15 0.756687752503 0.0020 . . . 43 SER H . 43 SER N 17698 3 29 . 1 1 35 35 ASP H H 1 . 1 1 35 35 ASP N N 15 0.79105002945 0.0020 . . . 44 ASP H . 44 ASP N 17698 3 30 . 1 1 36 36 GLU H H 1 . 1 1 36 36 GLU N N 15 0.757014655032 0.0010 . . . 45 GLU H . 45 GLU N 17698 3 31 . 1 1 37 37 ASP H H 1 . 1 1 37 37 ASP N N 15 0.736274902961 0.0010 . . . 46 ASP H . 46 ASP N 17698 3 32 . 1 1 38 38 PHE H H 1 . 1 1 38 38 PHE N N 15 0.781981677519 0.0010 . . . 47 PHE H . 47 PHE N 17698 3 33 . 1 1 39 39 LYS H H 1 . 1 1 39 39 LYS N N 15 0.701079984204 0.0010 . . . 48 LYS H . 48 LYS N 17698 3 34 . 1 1 40 40 ALA H H 1 . 1 1 40 40 ALA N N 15 0.762180340014 0.0010 . . . 49 ALA H . 49 ALA N 17698 3 35 . 1 1 41 41 VAL H H 1 . 1 1 41 41 VAL N N 15 0.757499356371 0.0010 . . . 50 VAL H . 50 VAL N 17698 3 36 . 1 1 42 42 PHE H H 1 . 1 1 42 42 PHE N N 15 0.698942537351 0.0020 . . . 51 PHE H . 51 PHE N 17698 3 37 . 1 1 43 43 GLY H H 1 . 1 1 43 43 GLY N N 15 0.738110398195 0.0010 . . . 52 GLY H . 52 GLY N 17698 3 38 . 1 1 44 44 MET H H 1 . 1 1 44 44 MET N N 15 0.689386137115 0.0010 . . . 53 MET H . 53 MET N 17698 3 39 . 1 1 45 45 THR H H 1 . 1 1 45 45 THR N N 15 0.747271652015 0.0010 . . . 54 THR H . 54 THR N 17698 3 40 . 1 1 46 46 ARG H H 1 . 1 1 46 46 ARG N N 15 0.718899026035 0.0010 . . . 55 ARG H . 55 ARG N 17698 3 41 . 1 1 47 47 SER H H 1 . 1 1 47 47 SER N N 15 0.763015198313 0.0050 . . . 56 SER H . 56 SER N 17698 3 42 . 1 1 48 48 ALA H H 1 . 1 1 48 48 ALA N N 15 0.701461817386 0.0010 . . . 57 ALA H . 57 ALA N 17698 3 43 . 1 1 49 49 PHE H H 1 . 1 1 49 49 PHE N N 15 0.704459877849 0.0010 . . . 58 PHE H . 58 PHE N 17698 3 44 . 1 1 50 50 ALA H H 1 . 1 1 50 50 ALA N N 15 0.727221833773 0.0010 . . . 59 ALA H . 59 ALA N 17698 3 45 . 1 1 51 51 ASN H H 1 . 1 1 51 51 ASN N N 15 0.708445619831 0.0010 . . . 60 ASN H . 60 ASN N 17698 3 46 . 1 1 52 52 LEU H H 1 . 1 1 52 52 LEU N N 15 0.78695071997 0.0010 . . . 61 LEU H . 61 LEU N 17698 3 47 . 1 1 54 54 LEU H H 1 . 1 1 54 54 LEU N N 15 0.727060003255 0.0070 . . . 63 LEU H . 63 LEU N 17698 3 48 . 1 1 55 55 TRP H H 1 . 1 1 55 55 TRP N N 15 0.704780081553 0.0010 . . . 64 TRP H . 64 TRP N 17698 3 49 . 1 1 56 56 LYS H H 1 . 1 1 56 56 LYS N N 15 0.728655521675 0.0010 . . . 65 LYS H . 65 LYS N 17698 3 50 . 1 1 57 57 GLN H H 1 . 1 1 57 57 GLN N N 15 0.735503009194 0.0010 . . . 66 GLN H . 66 GLN N 17698 3 51 . 1 1 58 58 GLN H H 1 . 1 1 58 58 GLN N N 15 0.66515927749 0.0010 . . . 67 GLN H . 67 GLN N 17698 3 52 . 1 1 59 59 ASN H H 1 . 1 1 59 59 ASN N N 15 0.686009562278 0.0010 . . . 68 ASN H . 68 ASN N 17698 3 53 . 1 1 60 60 LEU H H 1 . 1 1 60 60 LEU N N 15 0.739041616883 0.0010 . . . 69 LEU H . 69 LEU N 17698 3 54 . 1 1 61 61 LYS H H 1 . 1 1 61 61 LYS N N 15 0.775910437243 0.0010 . . . 70 LYS H . 70 LYS N 17698 3 55 . 1 1 62 62 LYS H H 1 . 1 1 62 62 LYS N N 15 0.720057807678 0.0010 . . . 71 LYS H . 71 LYS N 17698 3 56 . 1 1 63 63 GLU H H 1 . 1 1 63 63 GLU N N 15 0.727151771195 0.0010 . . . 72 GLU H . 72 GLU N 17698 3 57 . 1 1 64 64 LYS H H 1 . 1 1 64 64 LYS N N 15 0.708011324847 0.0010 . . . 73 LYS H . 73 LYS N 17698 3 58 . 1 1 65 65 GLY H H 1 . 1 1 65 65 GLY N N 15 0.700385935919 0.0010 . . . 74 GLY H . 74 GLY N 17698 3 59 . 1 1 66 66 LEU H H 1 . 1 1 66 66 LEU N N 15 0.738943790638 0.0020 . . . 75 LEU H . 75 LEU N 17698 3 60 . 1 1 67 67 PHE H H 1 . 1 1 67 67 PHE N N 15 0.67691650024 0.0010 . . . 76 PHE H . 76 PHE N 17698 3 61 . 1 1 55 55 TRP H H 1 . 1 1 55 55 TRP N N 15 0.651701490472 0.0010 . . . 64 TRP H . 64 TRP N 17698 3 62 . 1 1 14 14 ASN H H 1 . 1 1 14 14 ASN N N 15 0.106540212503 0.015 . . . 23 ASN H . 23 ASN N 17698 3 63 . 1 1 14 14 ASN H H 1 . 1 1 14 14 ASN N N 15 0.325395750871 0.013 . . . 23 ASN H . 23 ASN N 17698 3 64 . 1 1 31 31 ASN H H 1 . 1 1 31 31 ASN N N 15 0.366948626292 0.012 . . . 40 ASN H . 40 ASN N 17698 3 65 . 1 1 31 31 ASN H H 1 . 1 1 31 31 ASN N N 15 0.14783183981 0.011 . . . 40 ASN H . 40 ASN N 17698 3 66 . 1 1 51 51 ASN H H 1 . 1 1 51 51 ASN N N 15 -0.195128606868 0.011 . . . 60 ASN H . 60 ASN N 17698 3 67 . 1 1 51 51 ASN H H 1 . 1 1 51 51 ASN N N 15 0.328280197747 0.0090 . . . 60 ASN H . 60 ASN N 17698 3 68 . 1 1 57 57 GLN H H 1 . 1 1 57 57 GLN N N 15 0.468572630188 0.013 . . . 66 GLN H . 66 GLN N 17698 3 69 . 1 1 57 57 GLN H H 1 . 1 1 57 57 GLN N N 15 0.730635769689 0.017 . . . 66 GLN H . 66 GLN N 17698 3 70 . 1 1 58 58 GLN H H 1 . 1 1 58 58 GLN N N 15 0.257110612375 0.012 . . . 67 GLN H . 67 GLN N 17698 3 71 . 1 1 58 58 GLN H H 1 . 1 1 58 58 GLN N N 15 0.0484594935078 0.0090 . . . 67 GLN H . 67 GLN N 17698 3 72 . 1 1 59 59 ASN H H 1 . 1 1 59 59 ASN N N 15 0.0489486715255 0.011 . . . 68 ASN H . 68 ASN N 17698 3 73 . 1 1 59 59 ASN H H 1 . 1 1 59 59 ASN N N 15 -0.208960037996 0.011 . . . 68 ASN H . 68 ASN N 17698 3 stop_ save_