data_15159 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 15159 _Entry.Title ; Mouse Itch 3rd domain phosphorilated in T30 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2007-03-06 _Entry.Accession_date 2007-03-06 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version . _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.Entry_ID 1 Maria Macias . J. . 15159 2 Alison Shaw . Z. . 15159 3 Pau Martin-Malpartida . . . 15159 4 Begonya Morales . . . 15159 5 Lidia Ruiz . . . 15159 6 Ximena Ramirez-Espain . . . 15159 7 Francesc Yraola . . . 15159 8 Miriam Royo . . . 15159 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 1 'not applicable' 'not applicable' . 15159 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'Institut de Recerca Biomedica - Parc Cientific de Barcelona' . 15159 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID Itch . 15159 Phosphothreonine . 15159 WW . 15159 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 15159 spectral_peak_list 2 15159 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 240 15159 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2010-04-26 2007-03-06 update BMRB 'update atom names of TPO' 15159 1 . . 2007-10-24 2007-03-06 original author 'original release' 15159 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 15153 WW3-PPPPYP 15159 PDB 2JO9 . 15159 PDB 2JOC 'BMRB Entry Tracking System' 15159 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 15159 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 17437719 _Citation.Full_citation . _Citation.Title ; NMR structural studies of the ItchWW3 domain reveal that phosphorylation at T30 inhibits the interaction with PPxY-containing ligands. ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Structure _Citation.Journal_name_full . _Citation.Journal_volume 15 _Citation.Journal_issue 4 _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 473 _Citation.Page_last 483 _Citation.Year 2007 _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.Entry_ID _Citation_author.Citation_ID 1 Begonya Morales . . . 15159 1 2 Ximena Ramirez-Espain . . . 15159 1 3 Alison Shaw . Z. . 15159 1 4 Pau Martin-Malpartida . . . 15159 1 5 Francesc Yraola . . . 15159 1 6 Ester Sanchez-Tillo . . . 15159 1 7 Consol Farrera . . . 15159 1 8 Antonio Celada . . . 15159 1 9 Miriam Royo . . . 15159 1 10 Maria Macias . J. . 15159 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 15159 _Assembly.ID 1 _Assembly.Name phosphoit30 _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 . _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 PhosphoI3 1 $PhosphoI3 A . yes native no no . . . 15159 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_PhosphoI3 _Entity.Sf_category entity _Entity.Sf_framecode PhosphoI3 _Entity.Entry_ID 15159 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name PhosphoI3 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; GAMGPLPPGWEKRTDSNGRV YFVNHNTRIXQWEDPRS ; _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 yes _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 37 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 4360.759 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-26 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 BMRB 15153 . WW3 . . . . . 100.00 37 97.30 97.30 1.35e-17 . . . . 15159 1 2 no PDB 1YIU . "Itch E3 Ubiquitin Ligase Ww3 Domain" . . . . . 100.00 37 97.30 97.30 1.35e-17 . . . . 15159 1 3 no PDB 2JO9 . "Mouse Itch 3rd Ww Domain Complex With The Epstein-Barr Virus Latent Membrane Protein 2a Derived Peptide Eeppppyed" . . . . . 100.00 37 97.30 97.30 1.35e-17 . . . . 15159 1 4 no PDB 2JOC . "Mouse Itch 3rd Domain Phosphorylated In T30" . . . . . 100.00 37 100.00 100.00 1.91e-17 . . . . 15159 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 . GLY . 15159 1 2 . ALA . 15159 1 3 . MET . 15159 1 4 . GLY . 15159 1 5 . PRO . 15159 1 6 . LEU . 15159 1 7 . PRO . 15159 1 8 . PRO . 15159 1 9 . GLY . 15159 1 10 . TRP . 15159 1 11 . GLU . 15159 1 12 . LYS . 15159 1 13 . ARG . 15159 1 14 . THR . 15159 1 15 . ASP . 15159 1 16 . SER . 15159 1 17 . ASN . 15159 1 18 . GLY . 15159 1 19 . ARG . 15159 1 20 . VAL . 15159 1 21 . TYR . 15159 1 22 . PHE . 15159 1 23 . VAL . 15159 1 24 . ASN . 15159 1 25 . HIS . 15159 1 26 . ASN . 15159 1 27 . THR . 15159 1 28 . ARG . 15159 1 29 . ILE . 15159 1 30 . TPO . 15159 1 31 . GLN . 15159 1 32 . TRP . 15159 1 33 . GLU . 15159 1 34 . ASP . 15159 1 35 . PRO . 15159 1 36 . ARG . 15159 1 37 . SER . 15159 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . GLY 1 1 15159 1 . ALA 2 2 15159 1 . MET 3 3 15159 1 . GLY 4 4 15159 1 . PRO 5 5 15159 1 . LEU 6 6 15159 1 . PRO 7 7 15159 1 . PRO 8 8 15159 1 . GLY 9 9 15159 1 . TRP 10 10 15159 1 . GLU 11 11 15159 1 . LYS 12 12 15159 1 . ARG 13 13 15159 1 . THR 14 14 15159 1 . ASP 15 15 15159 1 . SER 16 16 15159 1 . ASN 17 17 15159 1 . GLY 18 18 15159 1 . ARG 19 19 15159 1 . VAL 20 20 15159 1 . TYR 21 21 15159 1 . PHE 22 22 15159 1 . VAL 23 23 15159 1 . ASN 24 24 15159 1 . HIS 25 25 15159 1 . ASN 26 26 15159 1 . THR 27 27 15159 1 . ARG 28 28 15159 1 . ILE 29 29 15159 1 . TPO 30 30 15159 1 . GLN 31 31 15159 1 . TRP 32 32 15159 1 . GLU 33 33 15159 1 . ASP 34 34 15159 1 . PRO 35 35 15159 1 . ARG 36 36 15159 1 . SER 37 37 15159 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 15159 _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.Subvariant _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.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $PhosphoI3 . 10090 organism . 'Mus musculus' Mouse . . Eukaryota Metazoa Mus musculus . . . . . . . . . . . . . . . . . . . . . 15159 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 15159 _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_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _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.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $PhosphoI3 . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 15159 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_TPO _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_TPO _Chem_comp.Entry_ID 15159 _Chem_comp.ID TPO _Chem_comp.Provenance . _Chem_comp.Name PHOSPHOTHREONINE _Chem_comp.Type 'L-peptide linking' _Chem_comp.BMRB_code . _Chem_comp.PDB_code TPO _Chem_comp.Ambiguous_flag . _Chem_comp.Initial_date . _Chem_comp.Modified_date . _Chem_comp.Release_status . _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code T _Chem_comp.Three_letter_code TPO _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID THR _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C4 H10 N O6 P' _Chem_comp.Formula_weight 199.099 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 1FMO _Chem_comp.Processing_site PDBe _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Tue Jun 9 16:30:04 2009 ; _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID CC(C(C(=O)O)N)OP(=O)(O)O SMILES 'OpenEye OEToolkits' 1.5.0 15159 TPO C[C@H]([C@@H](C(=O)O)N)OP(=O)(O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 15159 TPO C[C@@H](O[P](O)(O)=O)[C@H](N)C(O)=O SMILES_CANONICAL CACTVS 3.341 15159 TPO C[CH](O[P](O)(O)=O)[CH](N)C(O)=O SMILES CACTVS 3.341 15159 TPO InChI=1/C4H10NO6P/c1-2(3(5)4(6)7)11-12(8,9)10/h2-3H,5H2,1H3,(H,6,7)(H2,8,9,10)/t2-,3+/m1/s1/f/h6,8-9H InChI InChI 1.02b 15159 TPO O=P(O)(O)OC(C(N)C(=O)O)C SMILES ACDLabs 10.04 15159 TPO USRGIUJOYOXOQJ-RUFMBQDXDB InChIKey InChI 1.02b 15159 TPO stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID '(2S,3R)-2-amino-3-phosphonooxy-butanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 15159 TPO O-phosphono-L-threonine 'SYSTEMATIC NAME' ACDLabs 10.04 15159 TPO stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID C . C . . C . . N 0 . . . . . . . . . . 22.539 . 2.278 . -12.384 . -0.927 0.070 1.794 . . 15159 TPO CA . CA . . C . . S 0 . . . . . . . . . . 22.318 . 2.994 . -13.673 . 0.572 0.199 1.844 . . 15159 TPO CB . CB . . C . . R 0 . . . . . . . . . . 21.313 . 4.075 . -13.361 . 1.111 0.449 0.434 . . 15159 TPO CG2 . CG2 . . C . . N 0 . . . . . . . . . . 21.837 . 5.045 . -12.302 . 2.634 0.580 0.485 . . 15159 TPO H . H . . H . . N 0 . . . . . . . . . . 22.570 . 1.402 . -14.958 . 2.154 -0.949 2.296 . . 15159 TPO H2 . H2 . . H . . N 0 . . . . . . . . . . 21.663 . 2.673 . -15.582 . 0.877 -1.782 1.751 . . 15159 TPO HA . HA . . H . . N 0 . . . . . . . . . . 23.275 . 3.418 . -14.056 . 0.844 1.034 2.490 . . 15159 TPO HB . HB . . H . . N 0 . . . . . . . . . . 20.410 . 3.593 . -12.916 . 0.680 1.369 0.039 . . 15159 TPO HG21 . HG21 . . H . . N 0 . . . . . . . . . . 21.094 . 5.844 . -12.071 . 3.065 -0.339 0.881 . . 15159 TPO HG22 . HG22 . . H . . N 0 . . . . . . . . . . 22.154 . 4.506 . -11.378 . 3.018 0.758 -0.518 . . 15159 TPO HG23 . HG23 . . H . . N 0 . . . . . . . . . . 22.821 . 5.477 . -12.598 . 2.906 1.415 1.131 . . 15159 TPO HOP2 . HOP2 . . H . . N 0 . . . . . . . . . . 18.353 . 2.809 . -15.117 . -1.114 -0.819 -3.298 . . 15159 TPO HOP3 . HOP3 . . H . . N 0 . . . . . . . . . . 17.616 . 4.905 . -14.304 . -1.938 -0.033 -0.509 . . 15159 TPO HXT . HXT . . H . . N 0 . . . . . . . . . . 23.722 . 2.264 . -10.898 . -2.662 1.076 1.902 . . 15159 TPO N . N . . N . . N 0 . . . . . . . . . . 21.891 . 2.133 . -14.748 . 1.153 -1.040 2.377 . . 15159 TPO O . O . . O . . N 0 . . . . . . . . . . 21.778 . 1.390 . -12.005 . -1.435 -1.012 1.626 . . 15159 TPO O1P . O1P . . O . . N 0 . . . . . . . . . . 19.358 . 5.014 . -16.321 . 0.644 0.968 -2.350 . . 15159 TPO O2P . O2P . . O . . N 0 . . . . . . . . . . 19.243 . 2.986 . -14.834 . -0.580 -1.224 -2.601 . . 15159 TPO O3P . O3P . . O . . N 0 . . . . . . . . . . 18.506 . 5.082 . -14.021 . -1.456 0.656 -0.985 . . 15159 TPO OG1 . OG1 . . O . . N 0 . . . . . . . . . . 20.898 . 4.716 . -14.523 . 0.755 -0.645 -0.412 . . 15159 TPO OXT . OXT . . O . . N 0 . . . . . . . . . . 23.582 . 2.721 . -11.720 . -1.700 1.159 1.935 . . 15159 TPO P . P . . P . . N 0 . . . . . . . . . . 19.424 . 4.424 . -14.993 . -0.142 -0.039 -1.603 . . 15159 TPO stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING N CA . . . . 15159 TPO 2 . SING N H . . . . 15159 TPO 3 . SING N H2 . . . . 15159 TPO 4 . SING CA CB . . . . 15159 TPO 5 . SING CA C . . . . 15159 TPO 6 . SING CA HA . . . . 15159 TPO 7 . SING CB CG2 . . . . 15159 TPO 8 . SING CB OG1 . . . . 15159 TPO 9 . SING CB HB . . . . 15159 TPO 10 . SING CG2 HG21 . . . . 15159 TPO 11 . SING CG2 HG22 . . . . 15159 TPO 12 . SING CG2 HG23 . . . . 15159 TPO 13 . SING OG1 P . . . . 15159 TPO 14 . DOUB P O1P . . . . 15159 TPO 15 . SING P O2P . . . . 15159 TPO 16 . SING P O3P . . . . 15159 TPO 17 . SING O2P HOP2 . . . . 15159 TPO 18 . SING O3P HOP3 . . . . 15159 TPO 19 . DOUB C O . . . . 15159 TPO 20 . SING C OXT . . . . 15159 TPO 21 . SING OXT HXT . . . . 15159 TPO stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 15159 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 PhosphoI3 'natural abundance' . . 1 $PhosphoI3 . . 1.0 . . mM . . . . 15159 1 2 'Sodium Phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 15159 1 3 NaCl 'natural abundance' . . . . . . 100 . . mM . . . . 15159 1 4 'Sodium Azide' 'natural abundance' . . . . . . 0.02 . . '% v/v' . . . . 15159 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 15159 _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' 0.4 . M 15159 1 pH 6.5 . pH 15159 1 pressure 1 . atm 15159 1 temperature 280 . K 15159 1 stop_ save_ save_sample_conditions_2 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_2 _Sample_condition_list.Entry_ID 15159 _Sample_condition_list.ID 2 _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' 0.4 . M 15159 2 pH 6.5 . pH 15159 2 pressure 1 . atm 15159 2 temperature 285 . K 15159 2 stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 15159 _Software.ID 1 _Software.Name TOPSPIN _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 15159 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 15159 1 stop_ save_ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 15159 _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' . . 15159 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 15159 2 stop_ save_ save_ARIA _Software.Sf_category software _Software.Sf_framecode ARIA _Software.Entry_ID 15159 _Software.ID 3 _Software.Name ARIA _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Linge, O'Donoghue and Nilges' . . 15159 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 15159 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 15159 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 15159 _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 . 600 . . . 15159 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 15159 _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 . . . . . . . . . . . . . . . . 15159 1 2 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 2 $sample_conditions_2 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15159 1 3 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15159 1 4 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 2 $sample_conditions_2 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15159 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 15159 _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.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 15159 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 15159 _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-1H TOCSY' . . . 15159 1 3 '2D 1H-1H NOESY' . . . 15159 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 2 2 ALA H H 1 8.355 0.053 . 1 . . . . 2 ALA HN . 15159 1 2 . 1 1 3 3 MET H H 1 8.124 0.050 . 1 . . . . 3 MET HN . 15159 1 3 . 1 1 3 3 MET HA H 1 4.221 0.050 . 1 . . . . 3 MET HA . 15159 1 4 . 1 1 3 3 MET HB2 H 1 1.741 0.050 . 1 . . . . 3 MET HB2 . 15159 1 5 . 1 1 3 3 MET HB3 H 1 1.652 0.050 . 1 . . . . 3 MET HB3 . 15159 1 6 . 1 1 3 3 MET HG2 H 1 2.297 0.055 . 1 . . . . 3 MET HG2 . 15159 1 7 . 1 1 3 3 MET HG3 H 1 2.214 0.054 . 1 . . . . 3 MET HG3 . 15159 1 8 . 1 1 4 4 GLY H H 1 8.236 0.050 . 1 . . . . 4 GLY HN . 15159 1 9 . 1 1 4 4 GLY HA2 H 1 3.837 0.054 . 1 . . . . 4 GLY HA1 . 15159 1 10 . 1 1 4 4 GLY HA3 H 1 3.728 0.050 . 1 . . . . 4 GLY HA2 . 15159 1 11 . 1 1 5 5 PRO HA H 1 4.169 0.053 . 1 . . . . 5 PRO HA . 15159 1 12 . 1 1 5 5 PRO HB2 H 1 1.989 0.050 . 1 . . . . 5 PRO HB2 . 15159 1 13 . 1 1 5 5 PRO HB3 H 1 1.625 0.050 . 1 . . . . 5 PRO HB3 . 15159 1 14 . 1 1 5 5 PRO HG2 H 1 1.749 0.052 . 1 . . . . 5 PRO HG2 . 15159 1 15 . 1 1 5 5 PRO HG3 H 1 1.556 0.053 . 1 . . . . 5 PRO HG3 . 15159 1 16 . 1 1 5 5 PRO HD2 H 1 3.332 0.054 . 1 . . . . 5 PRO HD2 . 15159 1 17 . 1 1 5 5 PRO HD3 H 1 3.295 0.054 . 1 . . . . 5 PRO HD3 . 15159 1 18 . 1 1 6 6 LEU H H 1 8.519 0.050 . 1 . . . . 6 LEU HN . 15159 1 19 . 1 1 6 6 LEU HA H 1 3.899 0.050 . 1 . . . . 6 LEU HA . 15159 1 20 . 1 1 6 6 LEU HB2 H 1 1.526 0.054 . 1 . . . . 6 LEU HB2 . 15159 1 21 . 1 1 6 6 LEU HB3 H 1 1.169 0.050 . 1 . . . . 6 LEU HB3 . 15159 1 22 . 1 1 6 6 LEU HG H 1 0.769 0.050 . 1 . . . . 6 LEU HG . 15159 1 23 . 1 1 6 6 LEU HD11 H 1 0.495 0.050 . 1 . . . . 6 LEU QD1 . 15159 1 24 . 1 1 6 6 LEU HD12 H 1 0.495 0.050 . 1 . . . . 6 LEU QD1 . 15159 1 25 . 1 1 6 6 LEU HD13 H 1 0.495 0.050 . 1 . . . . 6 LEU QD1 . 15159 1 26 . 1 1 6 6 LEU HD21 H 1 0.499 0.050 . 1 . . . . 6 LEU HD12 . 15159 1 27 . 1 1 6 6 LEU HD22 H 1 0.499 0.050 . 1 . . . . 6 LEU HD12 . 15159 1 28 . 1 1 6 6 LEU HD23 H 1 0.499 0.050 . 1 . . . . 6 LEU HD12 . 15159 1 29 . 1 1 7 7 PRO HA H 1 4.522 0.050 . 1 . . . . 7 PRO HA . 15159 1 30 . 1 1 7 7 PRO HB2 H 1 2.356 0.050 . 1 . . . . 7 PRO HB2 . 15159 1 31 . 1 1 7 7 PRO HB3 H 1 1.790 0.050 . 1 . . . . 7 PRO HB3 . 15159 1 32 . 1 1 7 7 PRO HG2 H 1 1.671 0.054 . 1 . . . . 7 PRO HG2 . 15159 1 33 . 1 1 7 7 PRO HG3 H 1 1.462 0.055 . 1 . . . . 7 PRO HG3 . 15159 1 34 . 1 1 7 7 PRO HD2 H 1 2.733 0.054 . 1 . . . . 7 PRO HD2 . 15159 1 35 . 1 1 7 7 PRO HD3 H 1 3.264 0.054 . 1 . . . . 7 PRO HD3 . 15159 1 36 . 1 1 8 8 PRO HA H 1 4.094 0.050 . 1 . . . . 8 PRO HA . 15159 1 37 . 1 1 8 8 PRO HB2 H 1 2.087 0.050 . 1 . . . . 8 PRO HB2 . 15159 1 38 . 1 1 8 8 PRO HB3 H 1 1.659 0.054 . 1 . . . . 8 PRO HB3 . 15159 1 39 . 1 1 8 8 PRO HG2 H 1 1.895 0.054 . 1 . . . . 8 PRO HG2 . 15159 1 40 . 1 1 8 8 PRO HG3 H 1 1.787 0.054 . 1 . . . . 8 PRO HG3 . 15159 1 41 . 1 1 8 8 PRO HD2 H 1 3.636 0.050 . 1 . . . . 8 PRO HD2 . 15159 1 42 . 1 1 8 8 PRO HD3 H 1 3.347 0.050 . 1 . . . . 8 PRO HD3 . 15159 1 43 . 1 1 9 9 GLY H H 1 8.617 0.050 . 1 . . . . 9 GLY HN . 15159 1 44 . 1 1 9 9 GLY HA2 H 1 3.895 0.050 . 1 . . . . 9 GLY HA1 . 15159 1 45 . 1 1 9 9 GLY HA3 H 1 3.268 0.050 . 1 . . . . 9 GLY HA2 . 15159 1 46 . 1 1 10 10 TRP H H 1 7.300 0.053 . 1 . . . . 10 TRP HN . 15159 1 47 . 1 1 10 10 TRP HA H 1 5.119 0.050 . 1 . . . . 10 TRP HA . 15159 1 48 . 1 1 10 10 TRP HB2 H 1 3.005 0.050 . 1 . . . . 10 TRP HB2 . 15159 1 49 . 1 1 10 10 TRP HB3 H 1 2.704 0.050 . 1 . . . . 10 TRP HB3 . 15159 1 50 . 1 1 10 10 TRP HD1 H 1 6.758 0.050 . 1 . . . . 10 TRP HD1 . 15159 1 51 . 1 1 10 10 TRP HE1 H 1 10.368 0.054 . 1 . . . . 10 TRP HE1 . 15159 1 52 . 1 1 10 10 TRP HE3 H 1 7.114 0.050 . 1 . . . . 10 TRP HE3 . 15159 1 53 . 1 1 10 10 TRP HZ2 H 1 7.197 0.050 . 1 . . . . 10 TRP HZ2 . 15159 1 54 . 1 1 10 10 TRP HZ3 H 1 6.576 0.054 . 1 . . . . 10 TRP HZ3 . 15159 1 55 . 1 1 10 10 TRP HH2 H 1 6.774 0.054 . 1 . . . . 10 TRP HH2 . 15159 1 56 . 1 1 11 11 GLU H H 1 9.262 0.050 . 1 . . . . 11 GLU HN . 15159 1 57 . 1 1 11 11 GLU HA H 1 4.407 0.050 . 1 . . . . 11 GLU HA . 15159 1 58 . 1 1 11 11 GLU HB2 H 1 1.742 0.054 . 1 . . . . 11 GLU HB2 . 15159 1 59 . 1 1 11 11 GLU HB3 H 1 1.692 0.054 . 1 . . . . 11 GLU HB3 . 15159 1 60 . 1 1 11 11 GLU HG2 H 1 2.084 0.050 . 1 . . . . 11 GLU HG2 . 15159 1 61 . 1 1 11 11 GLU HG3 H 1 1.895 0.050 . 1 . . . . 11 GLU HG3 . 15159 1 62 . 1 1 12 12 LYS H H 1 8.578 0.050 . 1 . . . . 12 LYS HN . 15159 1 63 . 1 1 12 12 LYS HA H 1 4.163 0.050 . 1 . . . . 12 LYS HA . 15159 1 64 . 1 1 12 12 LYS HB2 H 1 1.279 0.050 . 1 . . . . 12 LYS HB2 . 15159 1 65 . 1 1 12 12 LYS HB3 H 1 0.769 0.050 . 1 . . . . 12 LYS HB3 . 15159 1 66 . 1 1 12 12 LYS HG2 H 1 0.607 0.050 . 1 . . . . 12 LYS HG2 . 15159 1 67 . 1 1 12 12 LYS HG3 H 1 0.691 0.050 . 1 . . . . 12 LYS HG3 . 15159 1 68 . 1 1 12 12 LYS HD2 H 1 1.446 0.054 . 1 . . . . 12 LYS HD2 . 15159 1 69 . 1 1 12 12 LYS HD3 H 1 1.312 0.054 . 1 . . . . 12 LYS HD3 . 15159 1 70 . 1 1 12 12 LYS HE2 H 1 2.576 0.050 . 1 . . . . 12 LYS HE2 . 15159 1 71 . 1 1 13 13 ARG H H 1 8.464 0.050 . 1 . . . . 13 ARG HN . 15159 1 72 . 1 1 13 13 ARG HA H 1 4.140 0.050 . 1 . . . . 13 ARG HA . 15159 1 73 . 1 1 13 13 ARG HB2 H 1 1.040 0.050 . 1 . . . . 13 ARG HB2 . 15159 1 74 . 1 1 13 13 ARG HB3 H 1 -0.291 0.054 . 1 . . . . 13 ARG HB3 . 15159 1 75 . 1 1 13 13 ARG HG2 H 1 0.834 0.050 . 1 . . . . 13 ARG HG2 . 15159 1 76 . 1 1 13 13 ARG HG3 H 1 1.010 0.054 . 1 . . . . 13 ARG HG3 . 15159 1 77 . 1 1 13 13 ARG HD2 H 1 2.765 0.050 . 1 . . . . 13 ARG HD2 . 15159 1 78 . 1 1 13 13 ARG HD3 H 1 2.636 0.050 . 1 . . . . 13 ARG HD3 . 15159 1 79 . 1 1 13 13 ARG HE H 1 6.725 0.053 . 1 . . . . 13 ARG HE . 15159 1 80 . 1 1 14 14 THR H H 1 7.696 0.050 . 1 . . . . 14 THR HN . 15159 1 81 . 1 1 14 14 THR HA H 1 4.808 0.050 . 1 . . . . 14 THR HA . 15159 1 82 . 1 1 14 14 THR HB H 1 3.542 0.050 . 1 . . . . 14 THR HB . 15159 1 83 . 1 1 14 14 THR HG21 H 1 0.880 0.050 . 1 . . . . 14 THR QG2 . 15159 1 84 . 1 1 14 14 THR HG22 H 1 0.880 0.050 . 1 . . . . 14 THR QG2 . 15159 1 85 . 1 1 14 14 THR HG23 H 1 0.880 0.050 . 1 . . . . 14 THR QG2 . 15159 1 86 . 1 1 15 15 ASP H H 1 9.067 0.050 . 1 . . . . 15 ASP HN . 15159 1 87 . 1 1 15 15 ASP HA H 1 4.670 0.050 . 1 . . . . 15 ASP HA . 15159 1 88 . 1 1 15 15 ASP HB2 H 1 3.214 0.050 . 1 . . . . 15 ASP HB2 . 15159 1 89 . 1 1 15 15 ASP HB3 H 1 2.583 0.050 . 1 . . . . 15 ASP HB3 . 15159 1 90 . 1 1 16 16 SER H H 1 8.406 0.050 . 1 . . . . 16 SER HN . 15159 1 91 . 1 1 16 16 SER HA H 1 3.938 0.050 . 1 . . . . 16 SER HA . 15159 1 92 . 1 1 16 16 SER HB2 H 1 3.728 0.050 . 1 . . . . 16 SER HB2 . 15159 1 93 . 1 1 16 16 SER HB3 H 1 3.645 0.050 . 1 . . . . 16 SER HB3 . 15159 1 94 . 1 1 17 17 ASN H H 1 8.184 0.054 . 1 . . . . 17 ASN HN . 15159 1 95 . 1 1 17 17 ASN HA H 1 4.660 0.050 . 1 . . . . 17 ASN HA . 15159 1 96 . 1 1 17 17 ASN HB2 H 1 2.706 0.050 . 1 . . . . 17 ASN HB2 . 15159 1 97 . 1 1 17 17 ASN HB3 H 1 2.532 0.050 . 1 . . . . 17 ASN HB3 . 15159 1 98 . 1 1 17 17 ASN HD21 H 1 6.730 0.054 . 1 . . . . 17 ASN HD21 . 15159 1 99 . 1 1 17 17 ASN HD22 H 1 7.572 0.050 . 1 . . . . 17 ASN HD22 . 15159 1 100 . 1 1 18 18 GLY H H 1 7.956 0.050 . 1 . . . . 18 GLY HN . 15159 1 101 . 1 1 18 18 GLY HA2 H 1 3.860 0.221 . 1 . . . . 18 GLY HA1 . 15159 1 102 . 1 1 18 18 GLY HA3 H 1 3.292 0.050 . 1 . . . . 18 GLY HA2 . 15159 1 103 . 1 1 19 19 ARG H H 1 8.421 0.050 . 1 . . . . 19 ARG HN . 15159 1 104 . 1 1 19 19 ARG HA H 1 4.136 0.050 . 1 . . . . 19 ARG HA . 15159 1 105 . 1 1 19 19 ARG HB2 H 1 1.793 0.050 . 1 . . . . 19 ARG HB2 . 15159 1 106 . 1 1 19 19 ARG HB3 H 1 1.639 0.050 . 1 . . . . 19 ARG HB3 . 15159 1 107 . 1 1 19 19 ARG HG2 H 1 1.429 0.054 . 1 . . . . 19 ARG HG2 . 15159 1 108 . 1 1 19 19 ARG HG3 H 1 1.398 0.054 . 1 . . . . 19 ARG HG3 . 15159 1 109 . 1 1 19 19 ARG HD2 H 1 2.588 0.050 . 1 . . . . 19 ARG HD2 . 15159 1 110 . 1 1 19 19 ARG HD3 H 1 2.552 0.054 . 1 . . . . 19 ARG HD3 . 15159 1 111 . 1 1 19 19 ARG HE H 1 6.914 0.050 . 1 . . . . 19 ARG HE . 15159 1 112 . 1 1 19 19 ARG HH21 H 1 6.097 0.055 . 1 . . . . 19 ARG HH21 . 15159 1 113 . 1 1 19 19 ARG HH22 H 1 5.719 0.054 . 1 . . . . 19 ARG HH22 . 15159 1 114 . 1 1 20 20 VAL H H 1 8.254 0.050 . 1 . . . . 20 VAL HN . 15159 1 115 . 1 1 20 20 VAL HA H 1 4.427 0.050 . 1 . . . . 20 VAL HA . 15159 1 116 . 1 1 20 20 VAL HB H 1 1.619 0.050 . 1 . . . . 20 VAL HB . 15159 1 117 . 1 1 20 20 VAL HG11 H 1 0.732 0.050 . 1 . . . . 20 VAL QG1 . 15159 1 118 . 1 1 20 20 VAL HG12 H 1 0.732 0.050 . 1 . . . . 20 VAL QG1 . 15159 1 119 . 1 1 20 20 VAL HG13 H 1 0.732 0.050 . 1 . . . . 20 VAL QG1 . 15159 1 120 . 1 1 20 20 VAL HG21 H 1 0.425 0.054 . 1 . . . . 20 VAL QG2 . 15159 1 121 . 1 1 20 20 VAL HG22 H 1 0.425 0.054 . 1 . . . . 20 VAL QG2 . 15159 1 122 . 1 1 20 20 VAL HG23 H 1 0.425 0.054 . 1 . . . . 20 VAL QG2 . 15159 1 123 . 1 1 21 21 TYR H H 1 8.496 0.050 . 1 . . . . 21 TYR HN . 15159 1 124 . 1 1 21 21 TYR HA H 1 4.518 0.050 . 1 . . . . 21 TYR HA . 15159 1 125 . 1 1 21 21 TYR HB2 H 1 2.534 0.053 . 1 . . . . 21 TYR HB2 . 15159 1 126 . 1 1 21 21 TYR HB3 H 1 2.123 0.050 . 1 . . . . 21 TYR HB3 . 15159 1 127 . 1 1 21 21 TYR HD1 H 1 6.516 0.050 . 1 . . . . 21 TYR QD . 15159 1 128 . 1 1 21 21 TYR HD2 H 1 6.516 0.050 . 1 . . . . 21 TYR QD . 15159 1 129 . 1 1 21 21 TYR HE1 H 1 6.056 0.050 . 1 . . . . 21 TYR QE . 15159 1 130 . 1 1 21 21 TYR HE2 H 1 6.056 0.050 . 1 . . . . 21 TYR QE . 15159 1 131 . 1 1 22 22 PHE H H 1 8.731 0.050 . 1 . . . . 22 PHE HN . 15159 1 132 . 1 1 22 22 PHE HA H 1 5.213 0.054 . 1 . . . . 22 PHE HA . 15159 1 133 . 1 1 22 22 PHE HB2 H 1 2.549 0.054 . 1 . . . . 22 PHE HB2 . 15159 1 134 . 1 1 22 22 PHE HB3 H 1 2.845 0.054 . 1 . . . . 22 PHE HB3 . 15159 1 135 . 1 1 22 22 PHE HD1 H 1 6.672 0.052 . 3 . . . . 22 PHE QD . 15159 1 136 . 1 1 22 22 PHE HD2 H 1 6.672 0.052 . 3 . . . . 22 PHE QD . 15159 1 137 . 1 1 22 22 PHE HE1 H 1 6.924 0.053 . 3 . . . . 22 PHE QE . 15159 1 138 . 1 1 22 22 PHE HE2 H 1 6.924 0.053 . 3 . . . . 22 PHE QE . 15159 1 139 . 1 1 22 22 PHE HZ H 1 6.964 0.050 . 1 . . . . 22 PHE HZ . 15159 1 140 . 1 1 23 23 VAL H H 1 8.847 0.050 . 1 . . . . 23 VAL HN . 15159 1 141 . 1 1 23 23 VAL HA H 1 4.827 0.050 . 1 . . . . 23 VAL HA . 15159 1 142 . 1 1 23 23 VAL HB H 1 1.521 0.050 . 1 . . . . 23 VAL HB . 15159 1 143 . 1 1 23 23 VAL HG11 H 1 0.488 0.050 . 1 . . . . 23 VAL QG1 . 15159 1 144 . 1 1 23 23 VAL HG12 H 1 0.488 0.050 . 1 . . . . 23 VAL QG1 . 15159 1 145 . 1 1 23 23 VAL HG13 H 1 0.488 0.050 . 1 . . . . 23 VAL QG1 . 15159 1 146 . 1 1 23 23 VAL HG21 H 1 0.406 0.050 . 1 . . . . 23 VAL QG2 . 15159 1 147 . 1 1 23 23 VAL HG22 H 1 0.406 0.050 . 1 . . . . 23 VAL QG2 . 15159 1 148 . 1 1 23 23 VAL HG23 H 1 0.406 0.050 . 1 . . . . 23 VAL QG2 . 15159 1 149 . 1 1 24 24 ASN H H 1 8.116 0.050 . 1 . . . . 24 ASN HN . 15159 1 150 . 1 1 24 24 ASN HA H 1 4.080 0.050 . 1 . . . . 24 ASN HA . 15159 1 151 . 1 1 24 24 ASN HB2 H 1 1.934 0.050 . 1 . . . . 24 ASN HB2 . 15159 1 152 . 1 1 24 24 ASN HB3 H 1 -0.685 0.050 . 1 . . . . 24 ASN HB3 . 15159 1 153 . 1 1 24 24 ASN HD21 H 1 6.557 0.050 . 1 . . . . 24 ASN HD21 . 15159 1 154 . 1 1 25 25 HIS H H 1 8.412 0.050 . 1 . . . . 25 HIS HN . 15159 1 155 . 1 1 25 25 HIS HA H 1 4.035 0.050 . 1 . . . . 25 HIS HA . 15159 1 156 . 1 1 25 25 HIS HB2 H 1 2.819 0.050 . 1 . . . . 25 HIS HB2 . 15159 1 157 . 1 1 25 25 HIS HD2 H 1 6.720 0.050 . 1 . . . . 25 HIS HD2 . 15159 1 158 . 1 1 25 25 HIS HE1 H 1 6.955 0.052 . 1 . . . . 25 HIS HE1 . 15159 1 159 . 1 1 26 26 ASN H H 1 8.287 0.050 . 1 . . . . 26 ASN HN . 15159 1 160 . 1 1 26 26 ASN HA H 1 4.324 0.052 . 1 . . . . 26 ASN HA . 15159 1 161 . 1 1 26 26 ASN HB2 H 1 2.675 0.050 . 1 . . . . 26 ASN HB2 . 15159 1 162 . 1 1 26 26 ASN HB3 H 1 2.489 0.050 . 1 . . . . 26 ASN HB3 . 15159 1 163 . 1 1 26 26 ASN HD21 H 1 6.883 0.052 . 1 . . . . 26 ASN HD21 . 15159 1 164 . 1 1 26 26 ASN HD22 H 1 7.410 0.050 . 1 . . . . 26 ASN HD22 . 15159 1 165 . 1 1 27 27 THR H H 1 7.265 0.050 . 1 . . . . 27 THR HN . 15159 1 166 . 1 1 27 27 THR HA H 1 3.905 0.054 . 1 . . . . 27 THR HA . 15159 1 167 . 1 1 27 27 THR HB H 1 3.956 0.054 . 1 . . . . 27 THR HB . 15159 1 168 . 1 1 27 27 THR HG21 H 1 0.718 0.050 . 1 . . . . 27 THR QG2 . 15159 1 169 . 1 1 27 27 THR HG22 H 1 0.718 0.050 . 1 . . . . 27 THR QG2 . 15159 1 170 . 1 1 27 27 THR HG23 H 1 0.718 0.050 . 1 . . . . 27 THR QG2 . 15159 1 171 . 1 1 28 28 ARG H H 1 7.608 0.050 . 1 . . . . 28 ARG HN . 15159 1 172 . 1 1 28 28 ARG HA H 1 3.643 0.054 . 1 . . . . 28 ARG HA . 15159 1 173 . 1 1 28 28 ARG HB2 H 1 1.770 0.050 . 1 . . . . 28 ARG HB2 . 15159 1 174 . 1 1 28 28 ARG HB3 H 1 1.635 0.050 . 1 . . . . 28 ARG HB3 . 15159 1 175 . 1 1 28 28 ARG HG2 H 1 1.167 0.050 . 1 . . . . 28 ARG HG2 . 15159 1 176 . 1 1 28 28 ARG HD2 H 1 2.889 0.055 . 1 . . . . 28 ARG HD2 . 15159 1 177 . 1 1 28 28 ARG HD3 H 1 2.841 0.052 . 1 . . . . 28 ARG HD3 . 15159 1 178 . 1 1 29 29 ILE H H 1 6.962 0.054 . 1 . . . . 29 ILE HN . 15159 1 179 . 1 1 29 29 ILE HA H 1 4.064 0.050 . 1 . . . . 29 ILE HA . 15159 1 180 . 1 1 29 29 ILE HB H 1 1.296 0.050 . 1 . . . . 29 ILE HB . 15159 1 181 . 1 1 29 29 ILE HG12 H 1 1.119 0.054 . 1 . . . . 29 ILE HG12 . 15159 1 182 . 1 1 29 29 ILE HG13 H 1 0.876 0.055 . 1 . . . . 29 ILE HG13 . 15159 1 183 . 1 1 29 29 ILE HG21 H 1 0.678 0.050 . 1 . . . . 29 ILE QG2 . 15159 1 184 . 1 1 29 29 ILE HG22 H 1 0.678 0.050 . 1 . . . . 29 ILE QG2 . 15159 1 185 . 1 1 29 29 ILE HG23 H 1 0.678 0.050 . 1 . . . . 29 ILE QG2 . 15159 1 186 . 1 1 29 29 ILE HD11 H 1 0.567 0.050 . 1 . . . . 29 ILE QD1 . 15159 1 187 . 1 1 29 29 ILE HD12 H 1 0.567 0.050 . 1 . . . . 29 ILE QD1 . 15159 1 188 . 1 1 29 29 ILE HD13 H 1 0.567 0.050 . 1 . . . . 29 ILE QD1 . 15159 1 189 . 1 1 30 30 TPO H H 1 8.190 0.050 . 1 . . . . 30 TPO HN . 15159 1 190 . 1 1 30 30 TPO HA H 1 5.028 0.050 . 1 . . . . 30 TPO HA . 15159 1 191 . 1 1 30 30 TPO HB H 1 3.906 0.050 . 1 . . . . 30 TPO HB . 15159 1 192 . 1 1 30 30 TPO HG21 H 1 0.812 0.050 . 1 . . . . 30 TPO QG2 . 15159 1 193 . 1 1 30 30 TPO HG22 H 1 0.812 0.050 . 1 . . . . 30 TPO QG2 . 15159 1 194 . 1 1 30 30 TPO HG23 H 1 0.812 0.050 . 1 . . . . 30 TPO QG2 . 15159 1 195 . 1 1 31 31 GLN H H 1 9.400 0.050 . 1 . . . . 31 GLN HN . 15159 1 196 . 1 1 31 31 GLN HA H 1 4.654 0.050 . 1 . . . . 31 GLN HA . 15159 1 197 . 1 1 31 31 GLN HB2 H 1 2.047 0.050 . 1 . . . . 31 GLN HB2 . 15159 1 198 . 1 1 31 31 GLN HB3 H 1 1.992 0.050 . 1 . . . . 31 GLN HB3 . 15159 1 199 . 1 1 31 31 GLN HG2 H 1 2.342 0.050 . 1 . . . . 31 GLN HG2 . 15159 1 200 . 1 1 31 31 GLN HE21 H 1 6.582 0.050 . 1 . . . . 31 GLN HE21 . 15159 1 201 . 1 1 31 31 GLN HE22 H 1 7.336 0.050 . 1 . . . . 31 GLN HE22 . 15159 1 202 . 1 1 32 32 TRP H H 1 8.302 0.050 . 1 . . . . 32 TRP HN . 15159 1 203 . 1 1 32 32 TRP HA H 1 4.670 0.054 . 1 . . . . 32 TRP HA . 15159 1 204 . 1 1 32 32 TRP HB2 H 1 3.260 0.050 . 1 . . . . 32 TRP HB2 . 15159 1 205 . 1 1 32 32 TRP HB3 H 1 2.847 0.050 . 1 . . . . 32 TRP HB3 . 15159 1 206 . 1 1 32 32 TRP HD1 H 1 7.140 0.050 . 1 . . . . 32 TRP HD1 . 15159 1 207 . 1 1 32 32 TRP HE1 H 1 9.845 0.053 . 1 . . . . 32 TRP HE1 . 15159 1 208 . 1 1 32 32 TRP HE3 H 1 7.800 0.054 . 1 . . . . 32 TRP HE3 . 15159 1 209 . 1 1 32 32 TRP HZ2 H 1 7.034 0.054 . 1 . . . . 32 TRP HZ2 . 15159 1 210 . 1 1 32 32 TRP HZ3 H 1 6.624 0.054 . 1 . . . . 32 TRP HZ3 . 15159 1 211 . 1 1 32 32 TRP HH2 H 1 6.884 0.054 . 1 . . . . 32 TRP HH2 . 15159 1 212 . 1 1 33 33 GLU H H 1 7.772 0.050 . 1 . . . . 33 GLU HN . 15159 1 213 . 1 1 33 33 GLU HA H 1 3.883 0.050 . 1 . . . . 33 GLU HA . 15159 1 214 . 1 1 33 33 GLU HB2 H 1 1.574 0.050 . 1 . . . . 33 GLU HB2 . 15159 1 215 . 1 1 33 33 GLU HB3 H 1 1.426 0.050 . 1 . . . . 33 GLU HB3 . 15159 1 216 . 1 1 33 33 GLU HG2 H 1 1.946 0.050 . 1 . . . . 33 GLU HG2 . 15159 1 217 . 1 1 33 33 GLU HG3 H 1 1.821 0.050 . 1 . . . . 33 GLU HG3 . 15159 1 218 . 1 1 34 34 ASP H H 1 8.182 0.050 . 1 . . . . 34 ASP HN . 15159 1 219 . 1 1 34 34 ASP HA H 1 2.359 0.054 . 1 . . . . 34 ASP HA . 15159 1 220 . 1 1 34 34 ASP HB2 H 1 1.957 0.054 . 1 . . . . 34 ASP HB2 . 15159 1 221 . 1 1 34 34 ASP HB3 H 1 1.963 0.050 . 1 . . . . 34 ASP HB3 . 15159 1 222 . 1 1 35 35 PRO HA H 1 3.248 0.050 . 1 . . . . 35 PRO HA . 15159 1 223 . 1 1 35 35 PRO HB2 H 1 0.505 0.050 . 1 . . . . 35 PRO HB2 . 15159 1 224 . 1 1 35 35 PRO HB3 H 1 0.334 0.054 . 1 . . . . 35 PRO HB3 . 15159 1 225 . 1 1 35 35 PRO HG2 H 1 0.219 0.056 . 1 . . . . 35 PRO HG2 . 15159 1 226 . 1 1 35 35 PRO HG3 H 1 -0.159 0.056 . 1 . . . . 35 PRO HG3 . 15159 1 227 . 1 1 35 35 PRO HD2 H 1 2.169 0.054 . 1 . . . . 35 PRO HD2 . 15159 1 228 . 1 1 35 35 PRO HD3 H 1 2.059 0.057 . 1 . . . . 35 PRO HD3 . 15159 1 229 . 1 1 36 36 ARG H H 1 8.301 0.051 . 1 . . . . 36 ARG HN . 15159 1 230 . 1 1 36 36 ARG HA H 1 3.690 0.054 . 1 . . . . 36 ARG HA . 15159 1 231 . 1 1 36 36 ARG HB2 H 1 1.563 0.052 . 1 . . . . 36 ARG HB2 . 15159 1 232 . 1 1 36 36 ARG HB3 H 1 1.329 0.054 . 1 . . . . 36 ARG HB3 . 15159 1 233 . 1 1 36 36 ARG HG2 H 1 1.464 0.052 . 1 . . . . 36 ARG HG2 . 15159 1 234 . 1 1 36 36 ARG HG3 H 1 0.938 0.050 . 1 . . . . 36 ARG HG3 . 15159 1 235 . 1 1 36 36 ARG HD2 H 1 2.560 0.050 . 1 . . . . 36 ARG HD2 . 15159 1 236 . 1 1 36 36 ARG HD3 H 1 2.549 0.050 . 1 . . . . 36 ARG HD3 . 15159 1 237 . 1 1 36 36 ARG HE H 1 8.308 0.050 . 1 . . . . 36 ARG HE . 15159 1 238 . 1 1 37 37 SER H H 1 7.463 0.050 . 1 . . . . 37 SER HN . 15159 1 239 . 1 1 37 37 SER HA H 1 3.512 0.050 . 1 . . . . 37 SER HA . 15159 1 240 . 1 1 37 37 SER HB2 H 1 3.953 0.050 . 1 . . . . 37 SER HB2 . 15159 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 15159 _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 4 _Spectral_peak_list.Experiment_name '2D 1H-1H NOESY' _Spectral_peak_list.Number_of_spectral_dimensions 2 _Spectral_peak_list.Details . _Spectral_peak_list.Text_data_format text _Spectral_peak_list.Text_data ; # Number of dimensions 2 #INAME 1 H #INAME 2 H 1 8.353 8.358 2 U 6.196e+04 0.00e+00 m 0 9 9 0 3 8.124 8.124 2 U 8.569e+05 0.00e+00 m 0 19 19 0 10 4.221 4.221 2 U 9.085e+04 0.00e+00 m 0 21 21 0 15 1.741 8.124 2 U 5.380e+03 0.00e+00 m 0 23 19 0 17 1.741 1.741 2 U 3.300e+06 0.00e+00 m 0 23 23 0 18 1.741 1.652 2 U 2.579e+05 0.00e+00 m 0 23 24 0 20 1.741 2.209 2 U 1.451e+04 0.00e+00 m 0 23 28 0 21 1.652 8.124 2 U 1.526e+04 0.00e+00 m 0 24 19 0 23 1.652 1.741 2 U 3.193e+05 0.00e+00 m 0 24 23 0 24 1.652 1.652 2 U 2.029e+06 0.00e+00 m 0 24 24 0 26 1.652 2.209 2 U 7.382e+03 0.00e+00 m 0 24 28 0 27 2.302 8.124 2 U 3.393e+03 0.00e+00 m 0 27 19 0 29 2.302 1.741 2 U 1.746e+04 0.00e+00 m 0 27 23 0 30 2.302 1.652 2 U 1.408e+04 0.00e+00 m 0 27 24 0 31 2.302 2.293 2 U 4.801e+05 0.00e+00 m 0 27 27 0 32 2.302 2.209 2 U 5.332e+04 0.00e+00 m 0 27 28 0 33 2.218 8.124 2 U 3.177e+03 0.00e+00 m 0 28 19 0 35 2.218 1.741 2 U 1.432e+04 0.00e+00 m 0 28 23 0 36 2.218 1.652 2 U 9.609e+03 0.00e+00 m 0 28 24 0 37 2.218 2.293 2 U 1.366e+05 0.00e+00 m 0 28 27 0 38 2.218 2.209 2 U 4.638e+05 0.00e+00 m 0 28 28 0 39 8.236 8.236 2 U 4.821e+05 0.00e+00 m 0 37 37 0 41 3.841 8.236 2 U 9.951e+03 0.00e+00 m 0 39 37 0 42 3.841 3.832 2 U 2.399e+05 0.00e+00 m 0 39 39 0 43 8.519 8.519 2 U 2.044e+05 0.00e+00 m 0 60 60 0 49 3.899 8.519 2 U 7.077e+03 0.00e+00 m 0 62 60 0 50 3.899 3.899 2 U 6.116e+05 0.00e+00 m 0 62 62 0 52 3.899 1.169 2 U 1.729e+04 0.00e+00 m 0 62 65 0 53 3.899 0.769 2 U 3.477e+04 0.00e+00 m 0 62 68 0 54 3.899 0.499 2 U 2.435e+04 0.00e+00 m 0 62 73 0 55 1.530 8.519 2 U 1.875e+04 0.00e+00 m 0 64 60 0 57 1.530 1.521 2 U 8.408e+05 0.00e+00 m 0 64 64 0 58 1.530 1.169 2 U 5.203e+04 0.00e+00 m 0 64 65 0 59 1.530 0.769 2 U 3.062e+04 0.00e+00 m 0 64 68 0 60 1.530 0.499 2 U 3.974e+04 0.00e+00 m 0 64 73 0 61 1.169 8.519 2 U 5.041e+03 0.00e+00 m 0 65 60 0 63 1.169 1.521 2 U 6.929e+04 0.00e+00 m 0 65 64 0 64 1.169 1.169 2 U 6.779e+05 0.00e+00 m 0 65 65 0 65 1.169 0.769 2 U 2.102e+04 0.00e+00 m 0 65 68 0 66 1.169 0.499 2 U 2.011e+04 0.00e+00 m 0 65 73 0 67 0.769 8.519 2 U 7.235e+03 0.00e+00 m 0 68 60 0 69 0.769 1.521 2 U 5.462e+04 0.00e+00 m 0 68 64 0 70 0.769 1.169 2 U 2.563e+04 0.00e+00 m 0 68 65 0 71 0.769 0.769 2 U 1.137e+06 0.00e+00 m 0 68 68 0 72 0.769 0.499 2 U 5.492e+04 0.00e+00 m 0 68 73 0 73 0.495 8.519 2 U 4.872e+03 0.00e+00 m 0 69 60 0 75 0.499 1.521 2 U 6.088e+04 0.00e+00 m 0 73 64 0 76 0.499 1.169 2 U 2.367e+04 0.00e+00 m 0 73 65 0 77 0.499 0.769 2 U 5.106e+04 0.00e+00 m 0 73 68 0 78 0.499 0.499 2 U 1.913e+06 0.00e+00 m 0 73 73 0 79 8.617 8.617 2 U 9.928e+04 0.00e+00 m 0 114 114 0 82 3.895 8.617 2 U 1.162e+04 0.00e+00 m 0 116 114 0 83 3.895 3.895 2 U 6.059e+05 0.00e+00 m 0 116 116 0 84 3.895 3.268 2 U 1.039e+05 0.00e+00 m 0 116 117 0 85 3.268 8.617 2 U 1.027e+04 0.00e+00 m 0 117 114 0 87 3.268 3.268 2 U 7.235e+05 0.00e+00 m 0 117 117 0 88 7.308 7.299 2 U 1.734e+05 0.00e+00 m 0 121 121 0 98 5.119 7.299 2 U 4.261e+03 0.00e+00 m 0 123 121 0 99 5.119 5.119 2 U 2.060e+04 0.00e+00 m 0 123 123 0 100 5.119 3.005 2 U 7.987e+03 0.00e+00 m 0 123 125 0 101 5.119 2.704 2 U 1.532e+04 0.00e+00 m 0 123 126 0 102 5.119 6.762 2 U 3.477e+03 0.00e+00 m 0 123 134 0 103 5.119 7.114 2 U 9.205e+03 0.00e+00 m 0 123 135 0 108 3.005 7.299 2 U 1.102e+04 0.00e+00 m 0 125 121 0 109 3.005 5.119 2 U 1.333e+03 0.00e+00 m 0 125 123 0 110 3.005 3.005 2 U 1.709e+05 0.00e+00 m 0 125 125 0 111 3.005 2.704 2 U 7.108e+04 0.00e+00 m 0 125 126 0 112 3.005 6.762 2 U 9.352e+03 0.00e+00 m 0 125 134 0 113 3.005 6.762 2 U 9.352e+03 0.00e+00 m 0 125 134 0 118 2.704 7.299 2 U 9.646e+03 0.00e+00 m 0 126 121 0 119 2.704 5.119 2 U 2.796e+03 0.00e+00 m 0 126 123 0 120 2.704 3.005 2 U 6.670e+04 0.00e+00 m 0 126 125 0 121 2.704 2.704 2 U 6.132e+05 0.00e+00 m 0 126 126 0 122 2.704 6.762 2 U 1.892e+04 0.00e+00 m 0 126 134 0 123 2.704 6.762 2 U 1.892e+04 0.00e+00 m 0 126 134 0 125 2.704 6.557 2 U 4.116e+03 0.00e+00 m 0 126 383 0 132 6.762 6.762 2 U 1.060e+06 0.00e+00 m 0 134 134 0 133 6.762 7.114 2 U 7.644e+03 0.00e+00 m 0 134 135 0 134 6.762 10.363 2 U 2.442e+04 0.00e+00 - 0 134 138 0 143 7.114 7.114 2 U 4.009e+05 0.00e+00 m 0 135 135 0 144 7.114 10.363 2 U 5.480e+02 0.00e+00 - 0 135 138 0 154 10.372 10.368 2 U 1.312e+05 0.00e+00 - 0 138 138 0 158 6.554 7.299 2 U 5.821e+04 0.00e+00 m 0 139 121 0 162 6.554 6.762 2 U 1.940e+04 0.00e+00 m 0 139 134 0 163 6.554 7.114 2 U 7.244e+03 0.00e+00 m 0 139 135 0 165 6.554 6.554 2 U 5.011e+05 0.00e+00 m 0 139 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1525 3.953 7.015 1 U 4.484e+03 0.00e+00 m 0 606 0 0 1529 4.221 2.293 1 U 1.144e+03 0.00e+00 m 0 21 27 0 1530 4.221 2.209 1 U 3.457e+03 0.00e+00 m 0 21 28 0 1532 1.411 6.914 1 U 8.641e+03 0.00e+00 m 0 274 282 0 1533 4.163 8.464 1 U 6.663e+04 0.00e+00 m 0 162 185 0 1536 3.005 9.262 1 U 3.357e+03 0.00e+00 m 0 125 145 0 1537 2.704 9.262 1 U 6.611e+03 0.00e+00 m 0 126 145 0 1538 2.847 7.114 1 U 2.264e+04 0.00e+00 m 0 338 135 0 1539 2.551 7.114 1 U 5.921e+03 0.00e+00 m 0 337 135 0 1540 2.704 7.114 1 U 1.281e+04 0.00e+00 m 0 126 135 0 1541 3.005 7.114 1 U 6.568e+03 0.00e+00 m 0 125 135 0 1543 0.812 8.190 1 U 4.137e+03 0.00e+00 m 0 484 479 0 1546 3.728 3.832 1 U 6.743e+04 0.00e+00 m 0 40 39 0 1548 3.300 3.291 1 U 6.897e+05 0.00e+00 m 0 56 56 0 1549 3.337 3.328 1 U 5.505e+05 0.00e+00 m 0 55 55 0 1552 1.989 1.989 1 U 7.911e+05 0.00e+00 m 0 48 48 0 1554 1.748 1.750 1 U 1.900e+06 0.00e+00 m 0 52 52 0 1555 1.625 1.625 1 U 1.790e+06 0.00e+00 m 0 49 49 0 1556 1.553 1.558 1 U 8.539e+05 0.00e+00 m 0 53 53 0 1557 1.989 1.750 1 U 4.061e+04 0.00e+00 m 0 48 52 0 1558 1.989 1.625 1 U 1.140e+05 0.00e+00 m 0 48 49 0 1559 1.989 1.556 1 U 3.237e+04 0.00e+00 m 0 48 53 0 1560 1.553 1.989 1 U 2.289e+04 0.00e+00 m 0 53 48 0 1561 1.625 1.989 1 U 9.959e+04 0.00e+00 m 0 49 48 0 1562 1.748 1.989 1 U 2.494e+04 0.00e+00 m 0 52 48 0 1563 1.748 1.625 1 U 1.955e+05 0.00e+00 m 0 52 49 0 1564 1.625 1.755 1 U 2.260e+05 0.00e+00 m 0 49 52 0 1565 1.625 1.553 1 U 2.196e+05 0.00e+00 m 0 49 53 0 1567 0.880 0.880 1 U 2.691e+06 0.00e+00 m 0 216 216 0 1573 4.427 0.880 1 U 1.188e+04 0.00e+00 m 0 294 216 0 1596 8.190 7.956 1 U 3.817e+04 0.00e+00 m 0 245 259 0 1602 2.556 8.421 1 U 8.430e+03 0.00e+00 m 0 279 266 0 1604 1.401 6.914 1 U 1.317e+04 0.00e+00 m 0 275 282 0 1606 5.721 6.914 1 U 1.281e+03 0.00e+00 m 0 288 282 0 1607 6.102 6.914 1 U -6.500e+01 0.00e+00 m 0 287 282 0 1608 1.639 6.914 1 U 7.237e+03 0.00e+00 m 0 271 282 0 1609 1.793 6.914 1 U 4.240e+03 0.00e+00 m 0 270 282 0 1611 1.639 6.616 1 U 5.781e+03 0.00e+00 m 0 271 528 0 1613 6.672 8.731 1 U 1.122e+04 0.00e+00 m 0 352 333 0 1628 0.406 0.406 1 U 1.730e+06 0.00e+00 m 0 362 362 0 1629 0.483 0.483 1 U 2.099e+06 0.00e+00 m 0 361 361 0 1630 0.406 0.483 1 U 1.810e+05 0.00e+00 m 0 362 361 0 1631 0.483 0.406 1 U 1.440e+05 0.00e+00 m 0 361 362 0 1632 0.483 1.521 1 U 6.672e+04 0.00e+00 m 0 361 360 0 1633 0.406 1.521 1 U 2.934e+04 0.00e+00 m 0 362 360 0 1635 6.557 6.557 1 U 4.892e+05 0.00e+00 m 0 383 383 0 1637 4.170 4.170 1 U 1.899e+05 0.00e+00 m 0 46 46 0 1645 4.170 3.328 1 U 5.905e+03 0.00e+00 m 0 46 55 0 1646 4.170 3.291 1 U 8.783e+03 0.00e+00 m 0 46 56 0 1648 3.300 3.328 1 U 4.834e+05 0.00e+00 m 0 56 55 0 1649 3.337 3.291 1 U 2.643e+05 0.00e+00 m 0 55 56 0 1650 4.522 4.522 1 U 6.586e+05 0.00e+00 m 0 84 84 0 1651 2.737 2.728 1 U 4.624e+05 0.00e+00 m 0 93 93 0 1652 3.268 3.259 1 U 6.751e+05 0.00e+00 m 0 94 94 0 1653 2.356 2.356 1 U 3.178e+05 0.00e+00 m 0 86 86 0 1654 1.691 1.693 1 U 2.586e+06 0.00e+00 m 0 0 0 0 1657 3.268 2.728 1 U 1.652e+04 0.00e+00 m 0 94 93 0 1663 1.790 1.790 1 U 8.789e+05 0.00e+00 m 0 87 87 0 1664 1.467 1.458 1 U 5.954e+05 0.00e+00 m 0 91 91 0 1671 1.790 1.458 1 U 1.833e+04 0.00e+00 m 0 87 91 0 1691 3.347 2.356 1 U -6.641e+04 0.00e+00 r 0 110 572 0 1692 3.636 2.356 1 U -3.211e+04 0.00e+00 r 0 109 572 0 1702 3.347 3.347 1 U 5.246e+05 0.00e+00 m 0 110 110 0 1703 2.056 2.056 1 U 4.739e+05 0.00e+00 m 0 102 102 0 1704 1.791 1.782 1 U 8.698e+05 0.00e+00 m 0 107 107 0 1705 1.663 1.654 1 U 2.865e+06 0.00e+00 m 0 103 103 0 1706 1.900 1.891 1 U 4.033e+05 0.00e+00 m 0 106 106 0 1707 4.094 4.094 1 U 3.362e+05 0.00e+00 m 0 100 100 0 1710 3.636 3.636 1 U 3.713e+05 0.00e+00 m 0 109 109 0 1711 2.056 1.891 1 U 1.093e+05 0.00e+00 m 0 102 106 0 1712 1.900 2.056 1 U 8.752e+04 0.00e+00 m 0 106 102 0 1713 1.791 2.056 1 U 3.955e+04 0.00e+00 m 0 107 102 0 1714 2.056 1.782 1 U 5.082e+04 0.00e+00 m 0 102 107 0 1715 1.791 1.654 1 U 1.976e+05 0.00e+00 m 0 107 103 0 1716 1.900 1.654 1 U 4.821e+04 0.00e+00 m 0 106 103 0 1717 2.056 1.654 1 U 1.097e+05 0.00e+00 m 0 102 103 0 1718 1.663 2.056 1 U 6.737e+04 0.00e+00 m 0 103 102 0 1719 1.791 1.891 1 U 1.282e+05 0.00e+00 m 0 107 106 0 1720 1.663 1.891 1 U 5.562e+04 0.00e+00 m 0 103 106 0 1721 1.663 1.782 1 U 2.012e+05 0.00e+00 m 0 103 107 0 1722 1.900 1.782 1 U 6.503e+04 0.00e+00 m 0 106 107 0 1760 4.522 1.790 1 U 7.528e+03 0.00e+00 m 0 84 87 0 1761 4.522 1.632 1 U 5.285e+03 0.00e+00 m 0 84 0 0 1762 1.675 1.666 1 U 3.198e+06 0.00e+00 m 0 90 90 0 1765 1.790 1.666 1 U 1.871e+05 0.00e+00 m 0 87 90 0 1766 1.675 1.790 1 U 1.638e+05 0.00e+00 m 0 90 87 0 1767 1.675 1.458 1 U 2.262e+04 0.00e+00 m 0 90 91 0 1768 1.467 1.666 1 U 1.306e+04 0.00e+00 m 0 91 90 0 1771 2.737 2.356 1 U 3.278e+03 0.00e+00 m 0 93 86 0 1772 2.356 2.728 1 U 4.681e+03 0.00e+00 m 0 86 93 0 1773 1.467 1.790 1 U 5.670e+03 0.00e+00 m 0 91 87 0 1776 2.737 1.790 1 U -3.800e+01 0.00e+00 m 0 93 87 0 1777 3.268 1.790 1 U 5.176e+03 0.00e+00 m 0 94 87 0 1778 2.356 1.666 1 U 1.515e+04 0.00e+00 m 0 86 90 0 1789 7.308 8.617 1 U 3.781e+03 0.00e+00 m 0 121 114 0 1793 6.554 8.129 1 U 7.500e+01 0.00e+00 m 0 139 374 0 1794 6.762 6.762 1 U 1.060e+06 0.00e+00 m 0 134 134 0 1805 2.704 0.769 1 U 9.320e+03 0.00e+00 m 0 126 68 0 1806 6.762 10.363 1 U 2.442e+04 0.00e+00 - 0 134 138 0 1811 7.114 7.197 1 U 2.611e+04 0.00e+00 m 0 135 141 0 1812 7.197 7.114 1 U 2.053e+04 0.00e+00 m 0 141 135 0 1814 4.407 1.688 1 U 1.622e+04 0.00e+00 m 0 147 150 0 1815 1.697 1.688 1 U 1.960e+06 0.00e+00 m 0 150 150 0 1816 1.697 1.737 1 U 1.490e+06 0.00e+00 m 0 150 149 0 1817 1.746 1.688 1 U 4.250e+05 0.00e+00 m 0 149 150 0 1819 1.697 9.262 1 U 6.720e+03 0.00e+00 m 0 150 145 0 1820 1.697 8.578 1 U 5.038e+03 0.00e+00 m 0 150 160 0 1825 1.895 1.688 1 U 6.369e+04 0.00e+00 m 0 154 150 0 1826 1.895 1.688 1 U 6.369e+04 0.00e+00 m 0 154 150 0 1829 1.692 1.895 1 U 4.604e+04 0.00e+00 m 0 150 154 0 1830 1.688 2.084 1 U 3.846e+04 0.00e+00 m 0 150 153 0 1833 0.607 6.966 1 U 5.335e+03 0.00e+00 m 0 168 346 0 1835 4.163 1.416 1 U 1.450e+04 0.00e+00 m 0 162 172 0 1836 4.163 1.298 1 U 1.405e+04 0.00e+00 m 0 162 173 0 1841 4.163 0.769 1 U 5.538e+03 0.00e+00 m 0 162 68 0 1842 2.576 0.607 1 U 8.346e+03 0.00e+00 m 0 176 168 0 1843 2.576 0.691 1 U 2.199e+04 0.00e+00 m 0 176 169 0 1845 2.576 1.298 1 U 2.256e+04 0.00e+00 m 0 176 173 0 1846 2.576 1.416 1 U 2.330e+04 0.00e+00 m 0 176 172 0 1847 2.576 1.279 1 U 2.030e+04 0.00e+00 m 0 176 164 0 1848 2.576 2.576 1 U 1.273e+06 0.00e+00 m 0 176 176 0 1855 0.607 6.917 1 U 8.984e+03 0.00e+00 m 0 168 353 0 1857 1.416 8.578 1 U 1.852e+04 0.00e+00 m 0 172 160 0 1861 4.163 6.917 1 U 4.037e+03 0.00e+00 m 0 46 353 0 1862 4.163 6.672 1 U 1.072e+04 0.00e+00 m 0 162 352 0 1863 1.416 8.464 1 U 5.484e+03 0.00e+00 m 0 172 185 0 1874 2.576 6.966 1 U 5.780e+03 0.00e+00 m 0 176 346 0 1875 2.576 6.917 1 U 1.096e+04 0.00e+00 m 0 176 353 0 1878 1.298 6.966 1 U 6.237e+03 0.00e+00 m 0 173 346 0 1879 1.298 6.917 1 U 9.893e+03 0.00e+00 m 0 173 353 0 1911 8.190 8.421 1 U 1.083e+04 0.00e+00 m 0 245 266 0 1912 1.040 6.056 1 U 5.441e+03 0.00e+00 m 0 193 329 0 1913 4.140 6.056 1 U 1.017e+03 0.00e+00 m 0 187 329 0 1915 4.427 4.808 1 U 1.618e+04 0.00e+00 m 0 294 213 0 1916 4.808 4.427 1 U -1.537e+03 0.00e+00 m 0 213 294 0 1917 1.013 7.696 1 U 1.563e+04 0.00e+00 m 0 194 211 0 1918 0.834 7.696 1 U 1.895e+03 0.00e+00 m 0 193 211 0 1921 1.040 6.516 1 U 2.858e+03 0.00e+00 m 0 193 330 0 1925 3.645 8.181 1 U 1.929e+03 0.00e+00 m 0 240 245 0 1926 3.728 8.406 1 U 6.454e+03 0.00e+00 m 0 239 235 0 1927 3.645 8.406 1 U 7.974e+03 0.00e+00 m 0 240 235 0 1928 4.660 8.181 1 U 3.032e+04 0.00e+00 m 0 247 245 0 1935 0.732 0.732 1 U 1.936e+06 0.00e+00 m 0 297 297 0 1936 0.415 0.732 1 U 4.009e+04 0.00e+00 m 0 298 297 0 1937 0.732 0.415 1 U 5.598e+04 0.00e+00 m 0 297 298 0 1938 0.415 0.415 1 U 1.143e+06 0.00e+00 m 0 298 298 0 1939 0.732 1.619 1 U 3.920e+04 0.00e+00 m 0 297 296 0 1940 0.415 1.619 1 U 2.944e+04 0.00e+00 m 0 298 296 0 1948 0.718 0.718 1 U 2.382e+06 0.00e+00 m 0 424 424 0 1952 0.718 7.265 1 U 1.565e+04 0.00e+00 m 0 424 419 0 1953 0.718 7.608 1 U 2.463e+03 0.00e+00 m 0 424 432 0 1956 2.675 0.718 1 U 6.369e+03 0.00e+00 m 0 409 424 0 1964 8.287 8.412 1 U 1.449e+04 0.00e+00 m 0 405 388 0 1965 8.412 8.287 1 U 2.269e+04 0.00e+00 m 0 388 405 0 1966 3.938 8.421 1 U 1.322e+04 0.00e+00 m 0 237 266 0 1968 3.938 3.319 1 U 8.714e+04 0.00e+00 m 0 237 261 0 1977 -0.286 6.516 1 U 1.792e+03 0.00e+00 m 0 189 330 0 1984 0.560 0.560 1 U 1.669e+06 0.00e+00 m 0 463 463 0 1985 0.686 0.560 1 U 1.057e+05 0.00e+00 m 0 472 463 0 1989 0.686 0.686 1 U 2.333e+06 0.00e+00 m 0 472 472 0 1990 0.560 0.871 1 U 3.739e+04 0.00e+00 m 0 463 470 0 1991 0.686 0.871 1 U 4.619e+04 0.00e+00 m 0 472 470 0 1992 0.560 1.115 1 U 2.652e+04 0.00e+00 m 0 463 469 0 1993 0.686 1.115 1 U 3.841e+04 0.00e+00 m 0 472 469 0 1994 0.560 0.686 1 U 1.055e+05 0.00e+00 m 0 463 472 0 1995 0.880 0.686 1 U 3.994e+04 0.00e+00 m 0 470 472 0 1996 1.124 0.686 1 U 2.903e+04 0.00e+00 m 0 469 472 0 1997 1.296 0.686 1 U 2.660e+04 0.00e+00 m 0 462 472 0 1998 0.560 1.296 1 U 6.180e+04 0.00e+00 m 0 463 462 0 1999 0.686 1.296 1 U 2.596e+04 0.00e+00 m 0 472 462 0 2010 5.028 4.827 1 U -2.283e+04 0.00e+00 m 0 481 358 0 2012 0.812 0.812 1 U 1.252e+06 0.00e+00 m 0 484 484 0 2018 6.616 7.030 1 U 1.462e+03 0.00e+00 m 0 528 530 0 2025 0.812 0.483 1 U 3.599e+04 0.00e+00 r 0 484 361 0 2026 0.812 0.406 1 U 2.068e+04 0.00e+00 r 0 484 362 0 2027 0.483 0.812 1 U 4.645e+04 0.00e+00 m 0 361 484 0 2028 0.406 0.812 1 U 2.357e+04 0.00e+00 m 0 362 484 0 2034 1.980 6.966 1 U 5.955e+03 0.00e+00 r 0 542 346 0 2040 0.607 6.672 1 U 2.309e+03 0.00e+00 r 0 168 352 0 2042 2.535 6.616 1 U 2.072e+04 0.00e+00 r 0 314 528 0 2043 0.880 7.956 1 U 1.081e+04 0.00e+00 r 0 216 259 0 2044 0.495 6.917 1 U 2.060e+04 0.00e+00 r 0 69 353 0 2047 1.416 6.917 1 U 7.684e+03 0.00e+00 r 0 172 353 0 2048 0.493 6.672 1 U 8.948e+03 0.00e+00 r 0 564 352 0 2049 0.495 6.680 1 U 1.472e+04 0.00e+00 r 0 69 352 0 2050 2.532 7.956 1 U 3.765e+03 0.00e+00 r 0 250 259 0 2051 2.706 7.956 1 U 2.029e+03 0.00e+00 r 0 249 259 0 2053 6.672 7.114 1 U 5.854e+03 0.00e+00 r 0 352 135 0 2054 4.673 2.524 1 U 2.035e+04 0.00e+00 - 0 512 314 0 2055 2.576 0.732 1 U 1.891e+04 0.00e+00 - 0 176 297 0 2056 2.576 0.415 1 U 1.553e+04 0.00e+00 - 0 176 298 0 2058 0.493 6.758 1 U 6.611e+03 0.00e+00 r 0 564 142 0 2059 0.675 6.760 1 U 2.556e+04 0.00e+00 r 0 568 142 0 2060 0.680 8.190 1 U 2.766e+04 0.00e+00 r 0 471 479 0 2061 0.671 6.557 1 U 1.506e+04 0.00e+00 r 0 568 139 0 2063 0.557 7.198 1 U 8.890e+03 0.00e+00 r 0 564 141 0 2064 0.675 7.198 1 U 9.263e+03 0.00e+00 r 0 568 141 0 2065 0.478 6.557 1 U 6.819e+03 0.00e+00 r 0 565 139 0 2067 1.285 6.672 1 U 2.138e+04 0.00e+00 r 0 168 352 0 2069 0.830 6.717 1 U 1.138e+04 0.00e+00 r 0 194 201 0 2071 1.428 7.777 1 U 1.908e+04 0.00e+00 r 0 275 524 0 2072 1.401 6.616 1 U 1.642e+04 0.00e+00 r 0 275 528 0 ; loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Encoding_code _Spectral_dim.Encoded_reduced_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 H 1 H . 12 . . . 15159 1 stop_ save_ save_peak_list_2 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode peak_list_2 _Spectral_peak_list.Entry_ID 15159 _Spectral_peak_list.ID 2 _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 4 _Spectral_peak_list.Experiment_name '2D 1H-1H NOESY' _Spectral_peak_list.Number_of_spectral_dimensions 2 _Spectral_peak_list.Details . _Spectral_peak_list.Text_data_format text _Spectral_peak_list.Text_data ; # Number of dimensions 2 #INAME 1 H #INAME 2 H 1 8.418 8.432 2 U 1.916e+06 0.00e+00 m 0 9 9 0 3 8.169 8.169 2 U 1.028e+07 0.00e+00 m 0 19 19 0 10 4.297 4.297 2 U 1.502e+06 0.00e+00 m 0 21 21 0 15 1.812 8.169 2 U 5.574e+04 0.00e+00 m 0 23 19 0 17 1.812 1.812 2 U 5.051e+07 0.00e+00 m 0 23 23 0 18 1.812 1.714 2 U 1.898e+06 0.00e+00 m 0 23 24 0 21 1.714 8.169 2 U 2.030e+05 0.00e+00 m 0 24 19 0 24 1.714 1.714 2 U 2.198e+07 0.00e+00 m 0 24 24 0 27 2.367 8.169 2 U 2.266e+04 0.00e+00 m 0 27 19 0 29 2.367 1.812 2 U 9.632e+04 0.00e+00 m 0 27 23 0 30 2.367 1.714 2 U 9.319e+04 0.00e+00 m 0 27 24 0 31 2.367 2.367 2 U 8.547e+06 0.00e+00 m 0 27 27 0 32 2.367 2.283 2 U 8.984e+05 0.00e+00 m 0 27 28 0 33 2.283 8.169 2 U 3.376e+04 0.00e+00 m 0 28 19 0 35 2.283 1.812 2 U 8.428e+04 0.00e+00 m 0 28 23 0 36 2.283 1.714 2 U 3.340e+02 0.00e+00 m 0 28 24 0 37 2.283 2.367 2 U 9.258e+05 0.00e+00 m 0 28 27 0 38 2.283 2.283 2 U 6.878e+06 0.00e+00 m 0 28 28 0 39 8.281 8.281 2 U 1.032e+07 0.00e+00 m 0 37 37 0 41 3.906 8.281 2 U 1.848e+05 0.00e+00 m 0 39 37 0 42 3.906 3.906 2 U 2.245e+06 0.00e+00 m 0 39 39 0 43 8.560 8.560 2 U 4.414e+06 0.00e+00 m 0 60 60 0 49 3.977 8.560 2 U 1.699e+05 0.00e+00 m 0 62 60 0 50 3.977 3.977 2 U 9.237e+06 0.00e+00 m 0 62 62 0 52 3.977 1.238 2 U 2.427e+05 0.00e+00 m 0 62 65 0 53 3.977 0.850 2 U 2.822e+05 0.00e+00 m 0 62 68 0 54 3.977 0.585 2 U 3.517e+05 0.00e+00 m 0 62 73 0 55 1.595 8.560 2 U 5.115e+05 0.00e+00 m 0 64 60 0 57 1.595 1.595 2 U 1.290e+07 0.00e+00 m 0 64 64 0 58 1.595 1.238 2 U 1.240e+06 0.00e+00 m 0 64 65 0 59 1.595 0.850 2 U 6.036e+05 0.00e+00 m 0 64 68 0 60 1.595 0.585 2 U 6.890e+05 0.00e+00 m 0 64 73 0 61 1.238 8.560 2 U 1.041e+05 0.00e+00 m 0 65 60 0 64 1.238 1.238 2 U 1.012e+07 0.00e+00 m 0 65 65 0 65 1.238 0.850 2 U 2.514e+05 0.00e+00 m 0 65 68 0 66 1.238 0.585 2 U 2.434e+05 0.00e+00 m 0 65 73 0 67 0.850 8.560 2 U 1.016e+05 0.00e+00 m 0 68 60 0 71 0.850 0.850 2 U 1.779e+07 0.00e+00 m 0 68 68 0 72 0.850 0.585 2 U 5.869e+05 0.00e+00 m 0 68 73 0 73 0.585 8.560 2 U 8.871e+04 0.00e+00 m 0 69 60 0 78 0.585 0.585 2 U 3.907e+07 0.00e+00 m 0 73 73 0 79 8.652 8.652 2 U 1.985e+06 0.00e+00 m 0 114 114 0 82 3.972 8.652 2 U 1.302e+05 0.00e+00 m 0 116 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1.949e+06 0.00e+00 m 0 235 235 0 390 4.036 8.447 2 U 1.645e+05 0.00e+00 m 0 237 235 0 391 4.036 4.036 2 U 9.253e+06 0.00e+00 m 0 237 237 0 392 4.036 3.808 2 U 3.715e+05 0.00e+00 m 0 237 239 0 393 4.036 3.736 2 U 3.917e+05 0.00e+00 m 0 237 240 0 396 3.808 3.808 2 U 4.824e+06 0.00e+00 m 0 239 239 0 397 3.808 3.736 2 U 1.394e+06 0.00e+00 m 0 239 240 0 400 3.736 3.808 2 U 1.685e+06 0.00e+00 m 0 240 239 0 401 3.736 3.736 2 U 6.101e+06 0.00e+00 m 0 240 240 0 402 8.255 8.255 2 U 9.669e+06 0.00e+00 m 0 245 245 0 410 4.753 2.793 2 U 4.258e+05 0.00e+00 m 0 247 249 0 411 4.753 2.627 2 U 4.933e+05 0.00e+00 m 0 247 250 0 412 4.753 6.800 2 U 4.528e+04 0.00e+00 m 0 247 254 0 413 4.753 7.613 2 U 1.680e+04 0.00e+00 m 0 247 255 0 414 2.793 8.255 2 U 1.626e+05 0.00e+00 m 0 249 245 0 416 2.793 2.793 2 U 8.747e+06 0.00e+00 m 0 249 249 0 417 2.793 2.627 2 U 2.144e+06 0.00e+00 m 0 249 250 0 418 2.793 6.800 2 U 1.344e+05 0.00e+00 m 0 249 254 0 419 2.793 7.613 2 U 7.901e+04 0.00e+00 m 0 249 255 0 420 2.627 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0.651 6.839 1 U 3.056e+05 0.00e+00 m 0 463 142 0 1436 0.589 6.839 1 U 4.633e+04 0.00e+00 r 0 565 142 0 1439 1.809 6.911 1 U 2.380e+04 0.00e+00 m 0 149 401 0 1445 6.167 6.167 1 U 5.616e+05 0.00e+00 m 0 287 287 0 1450 5.786 5.786 1 U 1.241e+05 0.00e+00 m 0 288 288 0 1451 5.786 6.167 1 U 1.258e+05 0.00e+00 m 0 288 287 0 1452 4.440 10.459 1 U 1.896e+03 0.00e+00 - 0 0 0 0 1453 4.440 10.459 1 U 1.896e+03 0.00e+00 - 0 0 0 0 1465 6.695 7.872 1 U 3.772e+05 0.00e+00 m 0 528 524 0 1467 6.695 6.695 1 U 5.737e+06 0.00e+00 m 0 528 528 0 1468 6.695 6.952 1 U 5.754e+05 0.00e+00 m 0 528 531 0 1473 5.281 7.210 1 U 4.810e+04 0.00e+00 m 0 335 135 0 1474 4.589 6.747 1 U 2.089e+05 0.00e+00 m 0 312 352 0 1480 2.121 6.747 1 U 5.773e+04 0.00e+00 m 0 496 352 0 1482 1.358 6.747 1 U 9.402e+04 0.00e+00 m 0 165 352 0 1483 0.850 6.747 1 U 2.095e+05 0.00e+00 m 0 68 352 0 1485 0.493 6.747 1 U 8.372e+04 0.00e+00 r 0 298 352 0 1486 0.493 6.997 1 U 3.043e+05 0.00e+00 r 0 298 353 0 1488 0.782 6.997 1 U 1.073e+05 0.00e+00 m 0 169 353 0 1489 0.802 6.997 1 U 1.027e+05 0.00e+00 m 0 297 353 0 1490 0.850 6.997 1 U 1.819e+05 0.00e+00 m 0 68 353 0 1491 0.570 7.046 1 U 5.823e+04 0.00e+00 r 0 69 346 0 1492 0.782 7.046 1 U 8.959e+04 0.00e+00 m 0 169 346 0 1493 0.802 7.046 1 U 8.050e+04 0.00e+00 m 0 297 346 0 1494 0.850 7.046 1 U 5.675e+04 0.00e+00 m 0 68 346 0 1498 2.034 6.997 1 U 8.765e+04 0.00e+00 m 0 542 353 0 1503 1.358 7.046 1 U 1.760e+05 0.00e+00 m 0 165 346 0 1505 1.358 6.997 1 U 3.170e+05 0.00e+00 m 0 165 353 0 1513 2.427 7.519 1 U 3.344e+04 0.00e+00 m 0 0 602 0 1514 1.397 7.519 1 U 2.584e+04 0.00e+00 m 0 581 602 0 1515 1.626 7.519 1 U 3.016e+04 0.00e+00 m 0 580 602 0 1523 3.594 7.067 1 U 2.277e+04 0.00e+00 m 0 604 0 0 1525 4.037 7.066 1 U 6.273e+04 0.00e+00 m 0 606 0 0 1528 3.658 6.645 1 U 7.668e+04 0.00e+00 m 0 562 139 0 1529 4.297 2.367 1 U 1.032e+04 0.00e+00 m 0 21 27 0 1530 4.297 2.283 1 U 5.102e+04 0.00e+00 m 0 21 28 0 1531 1.094 6.798 1 U 9.321e+04 0.00e+00 m 0 189 201 0 1532 1.498 7.027 1 U 1.330e+05 0.00e+00 m 0 274 282 0 1533 4.257 8.518 1 U 1.285e+06 0.00e+00 m 0 162 185 0 1536 3.095 9.312 1 U 5.982e+04 0.00e+00 m 0 125 145 0 1537 2.776 9.312 1 U 1.290e+05 0.00e+00 m 0 126 145 0 1538 2.912 7.210 1 U 4.124e+05 0.00e+00 m 0 338 135 0 1539 2.616 7.210 1 U 1.138e+05 0.00e+00 m 0 337 135 0 1540 2.776 7.199 1 U 1.936e+05 0.00e+00 m 0 126 135 0 1541 3.095 7.210 1 U 9.621e+04 0.00e+00 m 0 125 135 0 1543 0.898 8.223 1 U 1.003e+05 0.00e+00 m 0 484 479 0 1546 3.816 3.906 1 U 1.013e+06 0.00e+00 m 0 40 39 0 1548 3.365 3.365 1 U 1.036e+07 0.00e+00 m 0 56 56 0 1549 3.402 3.402 1 U 5.462e+06 0.00e+00 m 0 55 55 0 1552 2.070 2.070 1 U 1.132e+07 0.00e+00 m 0 48 48 0 1554 1.813 1.824 1 U 5.111e+07 0.00e+00 m 0 52 52 0 1555 1.724 1.736 1 U 1.870e+07 0.00e+00 m 0 49 49 0 1556 1.618 1.632 1 U 1.326e+07 0.00e+00 m 0 53 53 0 1557 2.070 1.824 1 U 3.036e+05 0.00e+00 m 0 48 52 0 1558 2.070 1.738 1 U 1.300e+06 0.00e+00 m 0 48 49 0 1559 2.070 1.630 1 U 2.088e+05 0.00e+00 m 0 48 53 0 1563 1.813 1.738 1 U 1.401e+06 0.00e+00 m 0 52 49 0 1565 1.724 1.627 1 U 1.062e+05 0.00e+00 m 0 49 53 0 1567 0.952 0.952 1 U 3.708e+07 0.00e+00 m 0 216 216 0 1573 4.489 0.952 1 U 1.441e+05 0.00e+00 m 0 294 216 0 1596 8.255 8.021 1 U 7.347e+05 0.00e+00 m 0 245 259 0 1602 2.621 8.499 1 U 7.046e+04 0.00e+00 m 0 279 266 0 1604 1.466 7.027 1 U 2.302e+05 0.00e+00 m 0 275 282 0 1605 1.498 6.695 1 U 6.014e+04 0.00e+00 m 0 274 528 0 1606 5.786 7.027 1 U 2.470e+04 0.00e+00 m 0 288 282 0 1607 6.167 7.027 1 U -7.400e+01 0.00e+00 m 0 287 282 0 1608 1.745 7.027 1 U 8.968e+04 0.00e+00 m 0 271 282 0 1609 1.863 7.027 1 U 4.940e+04 0.00e+00 m 0 270 282 0 1611 1.745 6.694 1 U 1.075e+05 0.00e+00 m 0 271 528 0 1613 6.747 8.794 1 U 2.030e+05 0.00e+00 m 0 352 333 0 1628 0.502 0.502 1 U 3.480e+07 0.00e+00 m 0 362 362 0 1629 0.589 0.589 1 U 3.372e+07 0.00e+00 m 0 361 361 0 1630 0.502 0.589 1 U 1.723e+06 0.00e+00 m 0 362 361 0 1631 0.589 0.502 1 U -2.384e+04 0.00e+00 m 0 361 362 0 1635 6.628 6.628 1 U 9.978e+06 0.00e+00 m 0 383 383 0 1637 4.258 4.258 1 U 2.717e+06 0.00e+00 m 0 46 46 0 1645 4.258 3.402 1 U 6.169e+04 0.00e+00 m 0 46 55 0 1646 4.258 3.365 1 U 6.755e+04 0.00e+00 m 0 46 56 0 1648 3.365 3.402 1 U 8.711e+06 0.00e+00 m 0 56 55 0 1649 3.402 3.365 1 U 3.936e+06 0.00e+00 m 0 55 56 0 1651 2.802 2.802 1 U 7.174e+06 0.00e+00 m 0 93 93 0 1652 3.333 3.333 1 U 5.028e+06 0.00e+00 m 0 94 94 0 1653 2.445 2.445 1 U 4.271e+06 0.00e+00 m 0 86 86 0 1654 1.756 1.767 1 U 4.909e+07 0.00e+00 m 0 0 0 0 1657 3.333 2.802 1 U 7.934e+05 0.00e+00 m 0 94 93 0 1663 1.841 1.841 1 U 2.226e+07 0.00e+00 m 0 87 87 0 1664 1.532 1.532 1 U 8.974e+06 0.00e+00 m 0 91 91 0 1671 1.841 1.532 1 U 2.040e+05 0.00e+00 m 0 87 91 0 1691 3.442 2.445 1 U 1.398e+05 0.00e+00 m 0 110 571 0 1692 3.725 2.445 1 U 9.313e+04 0.00e+00 m 0 109 571 0 1702 3.442 3.442 1 U 2.506e+06 0.00e+00 m 0 110 110 0 1703 2.154 2.154 1 U 7.515e+06 0.00e+00 m 0 102 102 0 1704 1.856 1.856 1 U 1.225e+07 0.00e+00 m 0 107 107 0 1705 1.728 1.728 1 U 1.909e+07 0.00e+00 m 0 103 103 0 1706 1.965 1.965 1 U 6.317e+06 0.00e+00 m 0 106 106 0 1707 4.179 4.179 1 U 4.089e+06 0.00e+00 m 0 100 100 0 1710 3.725 3.725 1 U 5.586e+06 0.00e+00 m 0 109 109 0 1711 2.154 1.965 1 U 7.745e+05 0.00e+00 m 0 102 106 0 1714 2.154 1.856 1 U 4.664e+05 0.00e+00 m 0 102 107 0 1715 1.856 1.728 1 U 2.619e+06 0.00e+00 m 0 107 103 0 1716 1.965 1.728 1 U 4.481e+05 0.00e+00 m 0 106 103 0 1717 2.154 1.728 1 U 1.385e+06 0.00e+00 m 0 102 103 0 1722 1.965 1.856 1 U 1.162e+06 0.00e+00 m 0 106 107 0 1760 4.617 1.841 1 U 1.340e+05 0.00e+00 m 0 84 87 0 1761 4.617 1.739 1 U 7.742e+04 0.00e+00 m 0 84 0 0 1762 1.740 1.740 1 U 3.235e+07 0.00e+00 m 0 90 90 0 1765 1.841 1.740 1 U 2.092e+06 0.00e+00 m 0 87 90 0 1767 1.740 1.532 1 U 5.659e+05 0.00e+00 m 0 90 91 0 1771 2.802 2.445 1 U 5.835e+04 0.00e+00 m 0 93 86 0 1776 2.802 1.841 1 U 1.523e+04 0.00e+00 m 0 93 87 0 1777 3.333 1.841 1 U 8.161e+04 0.00e+00 m 0 94 87 0 1778 2.445 1.740 1 U 1.445e+05 0.00e+00 m 0 86 90 0 1789 7.373 8.652 1 U 1.402e+05 0.00e+00 m 0 121 114 0 1793 6.645 8.246 1 U 6.965e+04 0.00e+00 m 0 139 374 0 1794 6.839 6.839 1 U 1.078e+07 0.00e+00 m 0 134 134 0 1805 2.776 0.850 1 U 1.318e+05 0.00e+00 m 0 126 68 0 1806 6.839 10.437 1 U 1.424e+05 0.00e+00 - 0 134 138 0 1811 7.210 7.298 1 U -1.338e+05 0.00e+00 m 0 135 141 0 1812 7.298 7.210 1 U 3.086e+04 0.00e+00 m 0 141 135 0 1814 4.489 1.762 1 U 2.666e+05 0.00e+00 m 0 147 150 0 1815 1.762 1.762 1 U 4.486e+07 0.00e+00 m 0 150 150 0 1816 1.762 1.811 1 U 8.219e+06 0.00e+00 m 0 150 149 0 1817 1.811 1.762 1 U 2.141e+06 0.00e+00 m 0 149 150 0 1819 1.762 9.312 1 U 9.235e+04 0.00e+00 m 0 150 145 0 1820 1.762 8.621 1 U 4.326e+04 0.00e+00 m 0 150 160 0 1825 2.004 1.762 1 U 3.846e+05 0.00e+00 m 0 154 150 0 1826 2.004 1.762 1 U 3.846e+05 0.00e+00 m 0 154 150 0 1833 0.708 7.046 1 U 4.587e+04 0.00e+00 m 0 168 346 0 1835 4.257 1.515 1 U 1.533e+05 0.00e+00 m 0 162 172 0 1836 4.257 1.381 1 U 2.182e+05 0.00e+00 m 0 162 173 0 1840 0.850 8.621 1 U 1.874e+05 0.00e+00 m 0 68 160 0 1841 4.257 0.850 1 U 9.664e+04 0.00e+00 m 0 162 68 0 1842 2.669 0.708 1 U 1.042e+05 0.00e+00 m 0 176 168 0 1843 2.669 0.782 1 U 2.745e+05 0.00e+00 m 0 176 169 0 1844 2.657 1.358 1 U 2.632e+05 0.00e+00 m 0 0 165 0 1845 2.669 1.381 1 U 2.156e+05 0.00e+00 m 0 176 173 0 1846 2.669 1.515 1 U 2.314e+05 0.00e+00 m 0 176 172 0 1847 2.669 1.543 1 U 2.168e+05 0.00e+00 m 0 176 164 0 1848 2.669 2.669 1 U 1.738e+07 0.00e+00 m 0 176 176 0 1855 0.708 6.997 1 U 9.216e+04 0.00e+00 m 0 168 353 0 1856 1.381 8.621 1 U 1.121e+05 0.00e+00 m 0 173 160 0 1857 1.515 8.621 1 U 3.058e+05 0.00e+00 m 0 172 160 0 1859 1.515 6.839 1 U 7.027e+04 0.00e+00 m 0 172 134 0 1861 4.257 6.997 1 U 6.149e+04 0.00e+00 m 0 162 353 0 1863 1.515 8.518 1 U 8.180e+04 0.00e+00 m 0 172 185 0 1875 2.669 6.997 1 U 8.768e+04 0.00e+00 m 0 176 353 0 1878 1.381 7.046 1 U 1.628e+05 0.00e+00 m 0 173 346 0 1879 1.381 6.997 1 U 2.370e+05 0.00e+00 m 0 173 353 0 1907 2.669 8.621 1 U 9.940e+03 0.00e+00 m 0 176 160 0 1908 4.907 8.518 1 U 1.774e+05 0.00e+00 m 0 0 185 0 1911 8.255 8.499 1 U 5.501e+04 0.00e+00 m 0 245 266 0 1912 1.094 6.135 1 U 9.484e+04 0.00e+00 m 0 189 329 0 1913 4.229 6.135 1 U 2.523e+04 0.00e+00 m 0 187 329 0 1917 1.078 7.736 1 U 1.655e+05 0.00e+00 m 0 194 211 0 1918 0.909 7.736 1 U 4.591e+04 0.00e+00 m 0 193 211 0 1921 1.094 6.586 1 U 3.642e+04 0.00e+00 m 0 189 330 0 1925 3.736 8.255 1 U 3.939e+04 0.00e+00 m 0 240 245 0 1926 3.808 8.447 1 U 1.347e+05 0.00e+00 m 0 239 235 0 1927 3.736 8.447 1 U 1.797e+05 0.00e+00 m 0 240 235 0 1928 4.753 8.255 1 U 2.615e+05 0.00e+00 m 0 247 245 0 1932 8.499 8.255 1 U 1.947e+05 0.00e+00 m 0 266 245 0 1935 0.802 0.802 1 U 4.283e+07 0.00e+00 m 0 297 297 0 1937 0.802 0.493 1 U 8.413e+05 0.00e+00 m 0 297 298 0 1938 0.493 0.493 1 U 3.090e+07 0.00e+00 m 0 298 298 0 1948 0.803 0.803 1 U 4.325e+07 0.00e+00 m 0 424 424 0 1952 0.803 7.335 1 U 3.183e+05 0.00e+00 m 0 424 419 0 1953 0.803 7.641 1 U 4.720e+04 0.00e+00 m 0 424 432 0 1956 2.775 0.803 1 U 1.158e+05 0.00e+00 m 0 409 424 0 1964 8.378 8.534 1 U 8.694e+04 0.00e+00 m 0 405 388 0 1965 8.535 8.391 1 U 3.895e+05 0.00e+00 m 0 388 405 0 1966 4.036 8.499 1 U 8.506e+04 0.00e+00 m 0 237 266 0 1968 4.036 3.393 1 U 1.369e+06 0.00e+00 m 0 237 261 0 1972 6.135 8.537 1 U 4.729e+04 0.00e+00 m 0 329 310 0 1977 -0.221 6.586 1 U 3.301e+04 0.00e+00 m 0 190 330 0 1984 0.651 0.651 1 U 2.726e+07 0.00e+00 m 0 463 463 0 1985 0.779 0.651 1 U 7.486e+05 0.00e+00 m 0 472 463 0 1989 0.779 0.779 1 U 3.301e+07 0.00e+00 m 0 472 472 0 1994 0.651 0.779 1 U 2.341e+05 0.00e+00 m 0 463 472 0 1995 0.955 0.779 1 U 3.436e+05 0.00e+00 m 0 470 472 0 1996 1.182 0.779 1 U 3.716e+05 0.00e+00 m 0 469 472 0 1997 1.419 0.779 1 U 2.080e+05 0.00e+00 m 0 462 472 0 2010 5.151 4.936 1 U 1.159e+05 0.00e+00 m 0 481 358 0 2012 0.898 0.898 1 U 2.068e+07 0.00e+00 m 0 484 484 0 2014 1.526 6.631 1 U 4.197e+04 0.00e+00 m 0 539 505 0 2015 2.079 7.823 1 U 9.608e+04 0.00e+00 m 0 497 534 0 2016 4.738 8.794 1 U 2.823e+04 0.00e+00 m 0 512 333 0 2018 6.695 7.104 1 U 3.892e+04 0.00e+00 m 0 528 530 0 2019 6.952 7.872 1 U 2.221e+04 0.00e+00 m 0 531 524 0 2025 0.898 0.589 1 U 3.233e+05 0.00e+00 r 0 484 361 0 2026 0.898 0.502 1 U 1.464e+05 0.00e+00 r 0 484 362 0 2030 0.589 6.798 1 U 5.019e+04 0.00e+00 r 0 361 201 0 2031 0.502 6.798 1 U 2.370e+04 0.00e+00 r 0 362 201 0 2034 2.034 7.046 1 U 7.453e+04 0.00e+00 r 0 542 346 0 2035 0.850 7.210 1 U 2.959e+04 0.00e+00 r 0 68 135 0 2036 0.575 7.210 1 U 3.444e+04 0.00e+00 r 0 69 135 0 2037 0.651 7.299 1 U 6.118e+04 0.00e+00 r 0 463 141 0 2039 0.581 6.645 1 U 7.106e+04 0.00e+00 r 0 564 139 0 2040 0.706 6.747 1 U 3.160e+04 0.00e+00 r 0 168 352 0 2041 1.863 6.951 1 U 3.427e+04 0.00e+00 r 0 270 531 0 2042 2.556 6.697 1 U 1.365e+05 0.00e+00 r 0 314 528 0 2043 0.952 8.032 1 U 1.723e+05 0.00e+00 r 0 216 259 0 2047 1.515 6.997 1 U 8.821e+04 0.00e+00 r 0 172 353 0 2048 0.579 6.746 1 U 7.286e+04 0.00e+00 r 0 564 352 0 2049 0.578 6.754 1 U 2.542e+05 0.00e+00 r 0 69 352 0 2050 2.627 8.027 1 U 5.508e+04 0.00e+00 r 0 250 259 0 2051 2.793 8.027 1 U 3.744e+04 0.00e+00 r 0 249 259 0 2053 6.747 7.201 1 U 4.799e+04 0.00e+00 r 0 352 135 0 2054 4.738 2.580 1 U 2.559e+05 0.00e+00 r 0 512 314 0 2055 4.738 2.131 1 U 5.415e+05 0.00e+00 r 0 512 314 0 2056 0.761 6.848 1 U 2.055e+03 0.00e+00 r 0 169 142 0 2057 0.768 6.645 1 U 1.399e+04 0.00e+00 r 0 169 139 0 2058 0.579 6.995 1 U 5.214e+04 0.00e+00 r 0 69 353 0 2060 0.502 6.908 1 U 3.745e+04 0.00e+00 r 0 362 398 0 2061 0.589 6.910 1 U 4.032e+04 0.00e+00 r 0 361 398 0 2062 0.577 7.007 1 U 6.149e+04 0.00e+00 e 0 69 565 0 2065 0.777 6.848 1 U 5.940e+04 0.00e+00 e 0 472 142 0 2066 0.778 6.644 1 U 1.926e+04 0.00e+00 e 0 472 139 0 2067 1.740 6.951 1 U 1.577e+04 0.00e+00 e 0 271 531 0 ; loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Encoding_code _Spectral_dim.Encoded_reduced_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 H 1 H . 12 . . . 15159 2 stop_ save_