data_20110 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 20110 _Entry.Title ; Solution structure of PV1-VPgpU ; _Entry.Type 'small molecule structure' _Entry.Version_type original _Entry.Submission_date 2009-12-09 _Entry.Accession_date 2009-12-09 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.0.8.111 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Details 'NMR solution structure of the uridylylated form of the viral protein linked to the genome of poliovirus 1 (PV1-VPgpU)' _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 Catherine Schein . H. . 20110 2 Numan Oezguen . . . 20110 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' . 20110 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'Schein Group, UTMB Galveston' . 20110 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'nucleoprotein complex' . 20110 'picornavirus replication' . 20110 'polymerase binding' . 20110 'post-translational modification' . 20110 'RNA priming' . 20110 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 20110 conformer_family_coord_set 1 20110 spectral_peak_list 1 20110 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '15N chemical shifts' 1 20110 '1H chemical shifts' 164 20110 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 . . 2011-02-22 2009-12-09 update BMRB 'PDBj annotated the coordinate file' 20110 1 . . 2010-08-23 2009-12-09 original author 'original release' 20110 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2BBL 'NMR structure of PV1-VPg' 20110 PDB 2F8E 'FMDV-VPg1 (fragment) in complex with polymerase' 20110 PDB 3CDW 'Coxsackie virus VPg (fragment) in complex with polymerase' 20110 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 20110 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 20441784 _Citation.Full_citation . _Citation.Title 'NMR solution structure of poliovirus uridylyated peptide linked to the genome (VPgpU)' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Peptides _Citation.Journal_name_full . _Citation.Journal_volume 31 _Citation.Journal_issue 8 _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 1441 _Citation.Page_last 1448 _Citation.Year 2010 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Catherine Schein . H. . 20110 1 2 Numan Oezguen . . . 20110 1 3 Gerbrand Noort . J. . 20110 1 4 Dmitri Filippov . V. . 20110 1 5 Aniko Paul . . . 20110 1 6 Eric Kumar . . . 20110 1 7 Werner Braun . . . 20110 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 20110 _Assembly.ID 1 _Assembly.Name VPgpU _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 VPgpU 1 $VPgpU A . yes native no no . . . 20110 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 2BBL . . . . . . 20110 1 yes PDB 2BBP . . . . . . 20110 1 yes PDB 2D7S . . . . . . 20110 1 yes PDB 2F8E . . . . . . 20110 1 yes PDB 3CDW . . . . . . 20110 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'RNA Polymerease' 20110 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_VPgpU _Entity.Sf_category entity _Entity.Sf_framecode VPgpU _Entity.Entry_ID 20110 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name VPgpU _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 ; GAXTGLPNKKPNVPTIRTAK VQ ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq 'The Tyr3 is uriydylylated and referred to as Tyu' _Entity.Polymer_author_seq_details 'Chemical conjugate of UMP and VPg' _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer yes _Entity.Nstd_chirality no _Entity.Nstd_linkage yes _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 22 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'Primes poliovirus RNA polymerase' 20110 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 . 20110 1 2 . ALA . 20110 1 3 . TYU . 20110 1 4 . THR . 20110 1 5 . GLY . 20110 1 6 . LEU . 20110 1 7 . PRO . 20110 1 8 . ASN . 20110 1 9 . LYS . 20110 1 10 . LYS . 20110 1 11 . PRO . 20110 1 12 . ASN . 20110 1 13 . VAL . 20110 1 14 . PRO . 20110 1 15 . THR . 20110 1 16 . ILE . 20110 1 17 . ARG . 20110 1 18 . THR . 20110 1 19 . ALA . 20110 1 20 . LYS . 20110 1 21 . VAL . 20110 1 22 . GLN . 20110 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 20110 1 . ALA 2 2 20110 1 . TYU 3 3 20110 1 . THR 4 4 20110 1 . GLY 5 5 20110 1 . LEU 6 6 20110 1 . PRO 7 7 20110 1 . ASN 8 8 20110 1 . LYS 9 9 20110 1 . LYS 10 10 20110 1 . PRO 11 11 20110 1 . ASN 12 12 20110 1 . VAL 13 13 20110 1 . PRO 14 14 20110 1 . THR 15 15 20110 1 . ILE 16 16 20110 1 . ARG 17 17 20110 1 . THR 18 18 20110 1 . ALA 19 19 20110 1 . LYS 20 20 20110 1 . VAL 21 21 20110 1 . GLN 22 22 20110 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 20110 _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 $VPgpU . 138950 virus . . 'Human enterovirus C' 'Human enterovirus C' . . Viruses . Enterovirus 'Human enterovirus C' . . . . . . . . . . . . . . . . . . . . 20110 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 20110 _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 $VPgpU . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 20110 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_TYU _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_TYU _Chem_comp.Entry_ID 20110 _Chem_comp.ID TYU _Chem_comp.Provenance PDB _Chem_comp.Name TETRAHYDROURIDINE _Chem_comp.Type 'RNA LINKING' _Chem_comp.BMRB_code TYU _Chem_comp.PDB_code TYU _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code N _Chem_comp.Three_letter_code TYU _Chem_comp.Number_atoms_all 33 _Chem_comp.Number_atoms_nh 17 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C9H16N2O6/c12-3-4-6(14)7(15)8(17-4)11-2-1-5(13)10-9(11)16/h4-8,12-15H,1-3H2,(H,10,16)/t4-,5-,6-,7-,8-/m1/s1 _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 . _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 '1-(3,4-DIHYDROXY-5-HYDROXYMETHYL-TETRAHYDRO-FURAN-2-YL)-4- HYDROXY-TETRAHYDRO-PYRIMIDIN-2-ONE' _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C9 H16 N2 O6' _Chem_comp.Formula_weight 248.233 _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 . _Chem_comp.Processing_site EBI _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _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 C1CN(C(=O)NC1O)C2C(C(C(O2)CO)O)O SMILES 'OpenEye OEToolkits' 1.5.0 20110 TYU C1CN(C(=O)N[C@@H]1O)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 20110 TYU InChI=1S/C9H16N2O6/c12-3-4-6(14)7(15)8(17-4)11-2-1-5(13)10-9(11)16/h4-8,12-15H,1-3H2,(H,10,16)/t4-,5-,6-,7-,8-/m1/s1 InChI InChI 1.03 20110 TYU O=C1N(CCC(O)N1)C2OC(C(O)C2O)CO SMILES ACDLabs 10.04 20110 TYU OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N2CC[C@@H](O)NC2=O SMILES_CANONICAL CACTVS 3.341 20110 TYU OC[CH]1O[CH]([CH](O)[CH]1O)N2CC[CH](O)NC2=O SMILES CACTVS 3.341 20110 TYU UCKYOOZPSJFJIZ-FMDGEEDCSA-N InChIKey InChI 1.03 20110 TYU 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 (4R)-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-hydroxy-1,3-diazinan-2-one 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 20110 TYU (4R)-4-hydroxy-1-beta-D-ribofuranosyltetrahydropyrimidin-2(1H)-one 'SYSTEMATIC NAME' ACDLabs 10.04 20110 TYU 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 O5' O5' O5' O5* . O . . N 0 . . . 1 no no . . . . 14.672 . 1.254 . 63.361 . 3.110 2.840 0.578 1 . 20110 TYU C5' C5' C5' C5* . C . . N 0 . . . 1 no no . . . . 13.627 . 0.506 . 63.985 . 3.112 1.711 -0.298 2 . 20110 TYU C4' C4' C4' C4* . C . . R 0 . . . 1 no no . . . . 13.742 . 0.612 . 65.487 . 2.526 0.500 0.431 3 . 20110 TYU O4' O4' O4' O4* . O . . N 0 . . . 1 no no . . . . 14.816 . -0.265 . 65.930 . 1.131 0.720 0.701 4 . 20110 TYU C1' C1' C1' C1* . C . . R 0 . . . 1 no no . . . . 15.741 . 0.473 . 66.700 . 0.475 -0.562 0.602 5 . 20110 TYU N1 N1 N1 N1 . N . . N 0 . . . 1 no no . . . . 17.076 . -0.120 . 66.525 . -0.959 -0.390 0.361 6 . 20110 TYU C6 C6 C6 C6 . C . . N 0 . . . 1 no no . . . . 17.520 . -0.597 . 65.301 . -1.920 -1.051 1.246 7 . 20110 TYU C2 C2 C2 C2 . C . . N 0 . . . 1 no no . . . . 17.804 . -0.367 . 67.655 . -1.366 0.374 -0.664 8 . 20110 TYU O2 O2 O2 O2 . O . . N 0 . . . 1 no no . . . . 17.378 . -0.189 . 68.781 . -0.527 0.891 -1.375 9 . 20110 TYU N3 N3 N3 N3 . N . . N 0 . . . 1 no no . . . . 19.063 . -0.828 . 67.408 . -2.662 0.581 -0.941 10 . 20110 TYU C4 C4 C4 C4 . C . . R 0 . . . 1 no no . . . . 19.631 . -1.011 . 66.165 . -3.720 -0.024 -0.131 11 . 20110 TYU O4 O4 O4 O4 . O . . N 0 . . . 1 no no . . . . 20.955 . -0.300 . 66.228 . -4.862 0.836 -0.114 12 . 20110 TYU C5 C5 C5 C5 . C . . N 0 . . . 1 no no . . . . 18.844 . -0.325 . 65.155 . -3.207 -0.222 1.300 13 . 20110 TYU C2' C2' C2' C2* . C . . R 0 . . . 1 no no . . . . 15.609 . 1.907 . 66.194 . 1.162 -1.226 -0.618 14 . 20110 TYU O2' O2' O2' O2* . O . . N 0 . . . 1 no no . . . . 16.124 . 2.831 . 67.128 . 1.078 -2.650 -0.539 15 . 20110 TYU C3' C3' C3' C3* . C . . S 0 . . . 1 no no . . . . 14.099 . 2.006 . 66.000 . 2.631 -0.750 -0.464 16 . 20110 TYU O3' O3' O3' O3* . O . . N 0 . . . 1 no no . . . . 13.432 . 2.283 . 67.233 . 3.420 -1.760 0.168 17 . 20110 TYU H5' H5' H5' H5* . H . . N 0 . . . 1 no no . . . . 14.445 . 1.420 . 62.454 . 3.486 3.580 0.082 18 . 20110 TYU H5'1 H5'1 H5'1 1H5* . H . . N 0 . . . 0 no no . . . . 13.713 . -0.550 . 63.690 . 2.508 1.933 -1.177 19 . 20110 TYU H5'' H5'' H5'' 2H5* . H . . N 0 . . . 0 no no . . . . 12.653 . 0.906 . 63.666 . 4.134 1.491 -0.605 20 . 20110 TYU H4' H4' H4' H4* . H . . N 0 . . . 1 no no . . . . 12.750 . 0.346 . 65.880 . 3.063 0.334 1.365 21 . 20110 TYU H1' H1' H1' H1* . H . . N 0 . . . 1 no no . . . . 15.560 . 0.458 . 67.785 . 0.644 -1.150 1.504 22 . 20110 TYU H61 H61 H61 1H6 . H . . N 0 . . . 1 no no . . . . 16.957 . -0.107 . 64.493 . -2.144 -2.047 0.863 23 . 20110 TYU H62 H62 H62 2H6 . H . . N 0 . . . 1 no no . . . . 17.364 . -1.685 . 65.255 . -1.496 -1.132 2.247 24 . 20110 TYU HN3 HN3 HN3 HN3 . H . . N 0 . . . 1 no no . . . . 19.627 . -1.054 . 68.202 . -2.903 1.145 -1.692 25 . 20110 TYU H4 H4 H4 H4 . H . . N 0 . . . 1 no no . . . . 19.704 . -2.081 . 65.919 . -3.997 -0.989 -0.555 26 . 20110 TYU HO4 HO4 HO4 HO4 . H . . N 0 . . . 1 no no . . . . 21.277 . -0.150 . 65.347 . -5.152 0.933 -1.032 27 . 20110 TYU H51 H51 H51 1H5 . H . . N 0 . . . 1 no no . . . . 18.995 . 0.759 . 65.269 . -3.958 -0.749 1.888 28 . 20110 TYU H52 H52 H52 2H5 . H . . N 0 . . . 1 no no . . . . 19.170 . -0.660 . 64.159 . -2.999 0.749 1.751 29 . 20110 TYU H2' H2' H2' H2* . H . . N 0 . . . 1 no no . . . . 16.177 . 2.139 . 65.281 . 0.731 -0.864 -1.552 30 . 20110 TYU H1 H1 H1 H1 . H . . N 0 . . . 1 no no . . . . 16.240 . 2.402 . 67.968 . 1.521 -3.001 -1.323 31 . 20110 TYU H3' H3' H3' H3* . H . . N 0 . . . 1 no no . . . . 13.799 . 2.818 . 65.322 . 3.052 -0.490 -1.435 32 . 20110 TYU H2 H2 H2 H2 . H . . N 0 . . . 1 no no . . . . 14.072 . 2.344 . 67.933 . 4.319 -1.410 0.237 33 . 20110 TYU 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 O5' C5' no N 1 . 20110 TYU 2 . SING O5' H5' no N 2 . 20110 TYU 3 . SING C5' C4' no N 3 . 20110 TYU 4 . SING C5' H5'1 no N 4 . 20110 TYU 5 . SING C5' H5'' no N 5 . 20110 TYU 6 . SING C4' O4' no N 6 . 20110 TYU 7 . SING C4' C3' no N 7 . 20110 TYU 8 . SING C4' H4' no N 8 . 20110 TYU 9 . SING O4' C1' no N 9 . 20110 TYU 10 . SING C1' N1 no N 10 . 20110 TYU 11 . SING C1' C2' no N 11 . 20110 TYU 12 . SING C1' H1' no N 12 . 20110 TYU 13 . SING N1 C6 no N 13 . 20110 TYU 14 . SING N1 C2 no N 14 . 20110 TYU 15 . SING C6 C5 no N 15 . 20110 TYU 16 . SING C6 H61 no N 16 . 20110 TYU 17 . SING C6 H62 no N 17 . 20110 TYU 18 . DOUB C2 O2 no N 18 . 20110 TYU 19 . SING C2 N3 no N 19 . 20110 TYU 20 . SING N3 C4 no N 20 . 20110 TYU 21 . SING N3 HN3 no N 21 . 20110 TYU 22 . SING C4 O4 no N 22 . 20110 TYU 23 . SING C4 C5 no N 23 . 20110 TYU 24 . SING C4 H4 no N 24 . 20110 TYU 25 . SING O4 HO4 no N 25 . 20110 TYU 26 . SING C5 H51 no N 26 . 20110 TYU 27 . SING C5 H52 no N 27 . 20110 TYU 28 . SING C2' O2' no N 28 . 20110 TYU 29 . SING C2' C3' no N 29 . 20110 TYU 30 . SING C2' H2' no N 30 . 20110 TYU 31 . SING O2' H1 no N 31 . 20110 TYU 32 . SING C3' O3' no N 32 . 20110 TYU 33 . SING C3' H3' no N 33 . 20110 TYU 34 . SING O3' H2 no N 34 . 20110 TYU stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 20110 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details ; The uridylylated peptide sample (3.7 mg)was dissolved in 0.6 ml 10 mM sodium phosphate buffer pH 7.5; 0.06 ml of D20 was added. For experiments in D2O (NOESY and natural abundance 1H-13C HSQC), the sample was lyophilized and re-dissolved in the original volume of 100% D2O. ; _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 VPgpU 'natural abundance' . . 1 $VPgpU . . 2.3 . . mM . . . . 20110 1 2 'sodium phosphate' 'natural abundance' . . . . . . 10 . . mM . . . . 20110 1 3 H2O 'natural abundance' . . . . . . 90 . . % . . . . 20110 1 4 D2O 'natural abundance' . . . . . . 10 . . % . . . . 20110 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 20110 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 7.5 . pH 20110 1 temperature 278 . K 20110 1 stop_ save_ ############################ # Computer software used # ############################ save_NMRDraw _Software.Sf_category software _Software.Sf_framecode NMRDraw _Software.Entry_ID 20110 _Software.ID 1 _Software.Name NMRDraw _Software.Version . _Software.Details 'Used for chemical shift assignment' loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 20110 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 20110 1 stop_ save_ save_NOAH _Software.Sf_category software _Software.Sf_framecode NOAH _Software.Entry_ID 20110 _Software.ID 2 _Software.Name NOAH _Software.Version . _Software.Details 'Used for peak assignment consistency analysis (in suite with DIAMOD)' loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Werner Braun group' 'University of Texas Medical Branch, Galveston' webraun@utmb.edu 20110 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'peak picking' 20110 2 stop_ save_ save_DIAMOD _Software.Sf_category software _Software.Sf_framecode DIAMOD _Software.Entry_ID 20110 _Software.ID 3 _Software.Name DIAMOD _Software.Version . _Software.Details 'Used for simultaneous peak assignment and structure calculation (in suite with NOAH) using distance geometry' loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Werner Braun group' 'University of Texas Medical Branch, Galveston' webraun@utmb.edu 20110 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 20110 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 20110 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model UnityPlus _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 750 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 20110 _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 Varian UnityPlus . 750 . . . 20110 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 20110 _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 . . . . . . . . . . . . . . . . 20110 1 2 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 20110 1 3 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 20110 1 4 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 20110 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 20110 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details 'All 15N and 13C shifts are from natural abundance spectra and were referenced to the water resonance line (indirect referencing)' 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 C 13 water protons . . . . ppm 4.964 external indirect 0.251449530 . . . . . . . . . 20110 1 H 1 water protons . . . . ppm 4.964 internal direct 1.0 . . . . . . . . . 20110 1 N 15 water protons . . . . ppm 4.78 external indirect 0.101329118 . . . . . . . . . 20110 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 20110 _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' . . . 20110 1 2 '2D 1H-15N HSQC' . . . 20110 1 3 '2D 1H-13C HSQC' . . . 20110 1 4 '2D 1H-1H NOESY' . . . 20110 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 8.350 0.02 . 1 . . . . 2 ALA HN . 20110 1 2 . 1 1 2 2 ALA HA H 1 3.967 0.02 . 1 . . . . 2 ALA HA . 20110 1 3 . 1 1 2 2 ALA HB1 H 1 1.143 0.02 . 1 . . . . 2 ALA QB . 20110 1 4 . 1 1 2 2 ALA HB2 H 1 1.143 0.02 . 1 . . . . 2 ALA QB . 20110 1 5 . 1 1 2 2 ALA HB3 H 1 1.143 0.02 . 1 . . . . 2 ALA QB . 20110 1 6 . 1 1 3 3 TYU H1' H 1 5.912 0.02 . 1 . . . . 3 TYU H1' . 20110 1 7 . 1 1 3 3 TYU H2' H 1 4.291 0.02 . 1 . . . . 3 TYU H2' . 20110 1 8 . 1 1 3 3 TYU H3' H 1 4.279 0.02 . 1 . . . . 3 TYU H3' . 20110 1 9 . 1 1 3 3 TYU H4' H 1 4.269 0.02 . 1 . . . . 3 TYU H4' . 20110 1 10 . 1 1 3 3 TYU H5 H 1 5.610 0.02 . 1 . . . . 3 TYU H5 . 20110 1 11 . 1 1 3 3 TYU H5' H 1 3.634 0.02 . 1 . . . . 3 TYU H5' . 20110 1 12 . 1 1 3 3 TYU H5'' H 1 3.624 0.02 . 1 . . . . 3 TYU H5'' . 20110 1 13 . 1 1 3 3 TYU H6 H 1 7.669 0.02 . 1 . . . . 3 TYU H6 . 20110 1 14 . 1 1 3 3 TYU HA H 1 4.652 0.02 . 1 . . . . 3 TYU HA . 20110 1 15 . 1 1 3 3 TYU HB2 H 1 3.066 0.02 . 1 . . . . 3 TYU HB2 . 20110 1 16 . 1 1 3 3 TYU HB3 H 1 2.972 0.02 . 1 . . . . 3 TYU HB3 . 20110 1 17 . 1 1 3 3 TYU HD1 H 1 7.139 0.02 . 1 . . . . 3 TYU HD1 . 20110 1 18 . 1 1 3 3 TYU HD2 H 1 7.134 0.02 . 1 . . . . 3 TYU HD2 . 20110 1 19 . 1 1 3 3 TYU HE1 H 1 7.064 0.02 . 1 . . . . 3 TYU HE1 . 20110 1 20 . 1 1 3 3 TYU HE2 H 1 7.014 0.02 . 1 . . . . 3 TYU HE2 . 20110 1 21 . 1 1 3 3 TYU HN H 1 8.533 0.02 . 1 . . . . 3 TYU HN . 20110 1 22 . 1 1 3 3 TYU HO2' H 1 6.680 0.02 . 1 . . . . 3 TYU HO2' . 20110 1 23 . 1 1 4 4 THR H H 1 8.214 0.02 . 1 . . . . 4 THR HN . 20110 1 24 . 1 1 4 4 THR HA H 1 4.246 0.02 . 1 . . . . 4 THR HA . 20110 1 25 . 1 1 4 4 THR HB H 1 4.150 0.02 . 1 . . . . 4 THR HB . 20110 1 26 . 1 1 4 4 THR HG21 H 1 1.153 0.02 . 1 . . . . 4 THR HG21 . 20110 1 27 . 1 1 4 4 THR HG22 H 1 1.153 0.02 . 1 . . . . 4 THR HG21 . 20110 1 28 . 1 1 4 4 THR HG23 H 1 1.153 0.02 . 1 . . . . 4 THR HG21 . 20110 1 29 . 1 1 5 5 GLY H H 1 8.030 0.02 . 1 . . . . 5 GLY HN . 20110 1 30 . 1 1 5 5 GLY HA2 H 1 3.881 0.02 . 1 . . . . 5 GLY HA1 . 20110 1 31 . 1 1 6 6 LEU H H 1 8.224 0.02 . 1 . . . . 6 LEU HN . 20110 1 32 . 1 1 6 6 LEU HA H 1 4.594 0.02 . 1 . . . . 6 LEU HA . 20110 1 33 . 1 1 6 6 LEU HB2 H 1 1.726 0.02 . 1 . . . . 6 LEU HB2 . 20110 1 34 . 1 1 6 6 LEU HB3 H 1 1.581 0.02 . 1 . . . . 6 LEU HB3 . 20110 1 35 . 1 1 6 6 LEU HD11 H 1 0.912 0.02 . 1 . . . . 6 LEU QD1 . 20110 1 36 . 1 1 6 6 LEU HD12 H 1 0.912 0.02 . 1 . . . . 6 LEU QD1 . 20110 1 37 . 1 1 6 6 LEU HD13 H 1 0.912 0.02 . 1 . . . . 6 LEU QD1 . 20110 1 38 . 1 1 6 6 LEU HD21 H 1 0.930 0.02 . 1 . . . . 6 LEU QD2 . 20110 1 39 . 1 1 6 6 LEU HD22 H 1 0.930 0.02 . 1 . . . . 6 LEU QD2 . 20110 1 40 . 1 1 6 6 LEU HD23 H 1 0.930 0.02 . 1 . . . . 6 LEU QD2 . 20110 1 41 . 1 1 6 6 LEU HG H 1 1.521 0.02 . 1 . . . . 6 LEU HG . 20110 1 42 . 1 1 7 7 PRO HA H 1 4.378 0.02 . 1 . . . . 7 PRO HA . 20110 1 43 . 1 1 7 7 PRO HB2 H 1 2.244 0.02 . 1 . . . . 7 PRO QB . 20110 1 44 . 1 1 7 7 PRO HB3 H 1 2.244 0.02 . 1 . . . . 7 PRO QB . 20110 1 45 . 1 1 7 7 PRO HD2 H 1 3.829 0.02 . 1 . . . . 7 PRO HD2 . 20110 1 46 . 1 1 7 7 PRO HD3 H 1 3.613 0.02 . 1 . . . . 7 PRO HD3 . 20110 1 47 . 1 1 7 7 PRO HG2 H 1 1.984 0.02 . 1 . . . . 7 PRO HG2 . 20110 1 48 . 1 1 8 8 ASN H H 1 8.565 0.02 . 1 . . . . 8 ASN HN . 20110 1 49 . 1 1 8 8 ASN HA H 1 4.596 0.02 . 1 . . . . 8 ASN HA . 20110 1 50 . 1 1 8 8 ASN HB2 H 1 2.748 0.02 . 1 . . . . 8 ASN QB . 20110 1 51 . 1 1 8 8 ASN HB3 H 1 2.748 0.02 . 1 . . . . 8 ASN QB . 20110 1 52 . 1 1 8 8 ASN HD21 H 1 7.681 0.02 . 1 . . . . 8 ASN HD21 . 20110 1 53 . 1 1 8 8 ASN HD22 H 1 6.982 0.02 . 1 . . . . 8 ASN HD22 . 20110 1 54 . 1 1 9 9 LYS H H 1 8.329 0.02 . 1 . . . . 9 LYS HN . 20110 1 55 . 1 1 9 9 LYS HA H 1 4.337 0.02 . 1 . . . . 9 LYS HA . 20110 1 56 . 1 1 9 9 LYS HB2 H 1 1.645 0.02 . 1 . . . . 9 LYS HB2 . 20110 1 57 . 1 1 9 9 LYS HD2 H 1 1.696 0.02 . 1 . . . . 9 LYS QD . 20110 1 58 . 1 1 9 9 LYS HD3 H 1 1.696 0.02 . 1 . . . . 9 LYS QD . 20110 1 59 . 1 1 9 9 LYS HE2 H 1 2.953 0.02 . 1 . . . . 9 LYS QE . 20110 1 60 . 1 1 9 9 LYS HE3 H 1 2.953 0.02 . 1 . . . . 9 LYS QE . 20110 1 61 . 1 1 9 9 LYS HG2 H 1 1.353 0.02 . 1 . . . . 9 LYS QG . 20110 1 62 . 1 1 9 9 LYS HG3 H 1 1.353 0.02 . 1 . . . . 9 LYS QG . 20110 1 63 . 1 1 10 10 LYS H H 1 8.488 0.02 . 1 . . . . 10 LYS HN . 20110 1 64 . 1 1 10 10 LYS HA H 1 4.544 0.02 . 1 . . . . 10 LYS HA . 20110 1 65 . 1 1 10 10 LYS HB2 H 1 1.804 0.02 . 1 . . . . 10 LYS QB . 20110 1 66 . 1 1 10 10 LYS HB3 H 1 1.804 0.02 . 1 . . . . 10 LYS QB . 20110 1 67 . 1 1 10 10 LYS HD2 H 1 1.694 0.02 . 1 . . . . 10 LYS QD . 20110 1 68 . 1 1 10 10 LYS HD3 H 1 1.694 0.02 . 1 . . . . 10 LYS QD . 20110 1 69 . 1 1 10 10 LYS HE2 H 1 2.975 0.02 . 1 . . . . 10 LYS QE . 20110 1 70 . 1 1 10 10 LYS HE3 H 1 2.975 0.02 . 1 . . . . 10 LYS QE . 20110 1 71 . 1 1 10 10 LYS HG2 H 1 1.473 0.02 . 1 . . . . 10 LYS QG . 20110 1 72 . 1 1 10 10 LYS HG3 H 1 1.473 0.02 . 1 . . . . 10 LYS QG . 20110 1 73 . 1 1 11 11 PRO HA H 1 4.125 0.02 . 1 . . . . 11 PRO HA . 20110 1 74 . 1 1 11 11 PRO HB2 H 1 2.261 0.02 . 1 . . . . 11 PRO HB2 . 20110 1 75 . 1 1 11 11 PRO HB3 H 1 2.048 0.02 . 1 . . . . 11 PRO HB3 . 20110 1 76 . 1 1 11 11 PRO HD2 H 1 3.791 0.02 . 1 . . . . 11 PRO QD . 20110 1 77 . 1 1 11 11 PRO HD3 H 1 3.791 0.02 . 1 . . . . 11 PRO QD . 20110 1 78 . 1 1 11 11 PRO HG2 H 1 1.903 0.02 . 1 . . . . 11 PRO QG . 20110 1 79 . 1 1 11 11 PRO HG3 H 1 1.903 0.02 . 1 . . . . 11 PRO QG . 20110 1 80 . 1 1 12 12 ASN H H 1 8.686 0.02 . 1 . . . . 12 ASN HN . 20110 1 81 . 1 1 12 12 ASN HA H 1 4.624 0.02 . 1 . . . . 12 ASN HA . 20110 1 82 . 1 1 12 12 ASN HB2 H 1 2.740 0.02 . 1 . . . . 12 ASN HB2 . 20110 1 83 . 1 1 12 12 ASN HB3 H 1 2.694 0.02 . 1 . . . . 12 ASN HB3 . 20110 1 84 . 1 1 12 12 ASN HD21 H 1 7.700 0.02 . 1 . . . . 12 ASN HD21 . 20110 1 85 . 1 1 12 12 ASN HD22 H 1 6.992 0.02 . 1 . . . . 12 ASN HD22 . 20110 1 86 . 1 1 13 13 VAL H H 1 8.212 0.02 . 1 . . . . 13 VAL HN . 20110 1 87 . 1 1 13 13 VAL HA H 1 4.424 0.02 . 1 . . . . 13 VAL HA . 20110 1 88 . 1 1 13 13 VAL HB H 1 2.057 0.02 . 1 . . . . 13 VAL HB . 20110 1 89 . 1 1 13 13 VAL HG11 H 1 0.944 0.02 . 1 . . . . 13 VAL QG1 . 20110 1 90 . 1 1 13 13 VAL HG12 H 1 0.944 0.02 . 1 . . . . 13 VAL QG1 . 20110 1 91 . 1 1 13 13 VAL HG13 H 1 0.944 0.02 . 1 . . . . 13 VAL QG1 . 20110 1 92 . 1 1 13 13 VAL HG21 H 1 0.893 0.02 . 1 . . . . 13 VAL QG2 . 20110 1 93 . 1 1 13 13 VAL HG22 H 1 0.893 0.02 . 1 . . . . 13 VAL QG2 . 20110 1 94 . 1 1 13 13 VAL HG23 H 1 0.893 0.02 . 1 . . . . 13 VAL QG2 . 20110 1 95 . 1 1 14 14 PRO HA H 1 4.443 0.02 . 1 . . . . 14 PRO HA . 20110 1 96 . 1 1 14 14 PRO HB2 H 1 2.281 0.02 . 1 . . . . 14 PRO HB2 . 20110 1 97 . 1 1 14 14 PRO HB3 H 1 2.015 0.02 . 1 . . . . 14 PRO HB3 . 20110 1 98 . 1 1 14 14 PRO HD2 H 1 3.835 0.02 . 1 . . . . 14 PRO HD2 . 20110 1 99 . 1 1 14 14 PRO HD3 H 1 3.674 0.02 . 1 . . . . 14 PRO HD3 . 20110 1 100 . 1 1 14 14 PRO HG2 H 1 1.958 0.02 . 1 . . . . 14 PRO QG . 20110 1 101 . 1 1 14 14 PRO HG3 H 1 1.958 0.02 . 1 . . . . 14 PRO QG . 20110 1 102 . 1 1 15 15 THR H H 1 8.431 0.02 . 1 . . . . 15 THR HN . 20110 1 103 . 1 1 15 15 THR HA H 1 4.238 0.02 . 1 . . . . 15 THR HA . 20110 1 104 . 1 1 15 15 THR HB H 1 4.095 0.02 . 1 . . . . 15 THR HB . 20110 1 105 . 1 1 15 15 THR HG21 H 1 1.185 0.02 . 1 . . . . 15 THR QG2 . 20110 1 106 . 1 1 15 15 THR HG22 H 1 1.185 0.02 . 1 . . . . 15 THR QG2 . 20110 1 107 . 1 1 15 15 THR HG23 H 1 1.185 0.02 . 1 . . . . 15 THR QG2 . 20110 1 108 . 1 1 16 16 ILE H H 1 8.347 0.02 . 1 . . . . 16 ILE HN . 20110 1 109 . 1 1 16 16 ILE HA H 1 4.149 0.02 . 1 . . . . 16 ILE HA . 20110 1 110 . 1 1 16 16 ILE HB H 1 1.816 0.02 . 1 . . . . 16 ILE HB . 20110 1 111 . 1 1 16 16 ILE HD11 H 1 0.819 0.02 . 1 . . . . 16 ILE QD1 . 20110 1 112 . 1 1 16 16 ILE HD12 H 1 0.819 0.02 . 1 . . . . 16 ILE QD1 . 20110 1 113 . 1 1 16 16 ILE HD13 H 1 0.819 0.02 . 1 . . . . 16 ILE QD1 . 20110 1 114 . 1 1 16 16 ILE HG12 H 1 1.156 0.02 . 1 . . . . 16 ILE QG1 . 20110 1 115 . 1 1 16 16 ILE HG13 H 1 1.156 0.02 . 1 . . . . 16 ILE QG1 . 20110 1 116 . 1 1 16 16 ILE HG21 H 1 0.864 0.02 . 1 . . . . 16 ILE QG2 . 20110 1 117 . 1 1 16 16 ILE HG22 H 1 0.864 0.02 . 1 . . . . 16 ILE QG2 . 20110 1 118 . 1 1 16 16 ILE HG23 H 1 0.864 0.02 . 1 . . . . 16 ILE QG2 . 20110 1 119 . 1 1 17 17 ARG H H 1 8.627 0.02 . 1 . . . . 17 ARG HN . 20110 1 120 . 1 1 17 17 ARG HA H 1 4.401 0.02 . 1 . . . . 17 ARG HA . 20110 1 121 . 1 1 17 17 ARG HB2 H 1 1.824 0.02 . 1 . . . . 17 ARG HB2 . 20110 1 122 . 1 1 17 17 ARG HB3 H 1 1.734 0.02 . 1 . . . . 17 ARG HB3 . 20110 1 123 . 1 1 17 17 ARG HD2 H 1 3.168 0.02 . 1 . . . . 17 ARG QD . 20110 1 124 . 1 1 17 17 ARG HD3 H 1 3.168 0.02 . 1 . . . . 17 ARG QD . 20110 1 125 . 1 1 17 17 ARG HE H 1 6.896 0.02 . 1 . . . . 17 ARG HE . 20110 1 126 . 1 1 17 17 ARG HG2 H 1 1.620 0.02 . 1 . . . . 17 ARG HG2 . 20110 1 127 . 1 1 17 17 ARG HG3 H 1 1.569 0.02 . 1 . . . . 17 ARG HG3 . 20110 1 128 . 1 1 17 17 ARG HH21 H 1 6.896 0.02 . 1 . . . . 17 ARG QH2 . 20110 1 129 . 1 1 17 17 ARG HH22 H 1 6.896 0.02 . 1 . . . . 17 ARG QH2 . 20110 1 130 . 1 1 18 18 THR H H 1 8.294 0.02 . 1 . . . . 18 THR HN . 20110 1 131 . 1 1 18 18 THR HA H 1 4.268 0.02 . 1 . . . . 18 THR HA . 20110 1 132 . 1 1 18 18 THR HB H 1 4.159 0.02 . 1 . . . . 18 THR HB . 20110 1 133 . 1 1 18 18 THR HG21 H 1 1.161 0.02 . 1 . . . . 18 THR QG2 . 20110 1 134 . 1 1 18 18 THR HG22 H 1 1.161 0.02 . 1 . . . . 18 THR QG2 . 20110 1 135 . 1 1 18 18 THR HG23 H 1 1.161 0.02 . 1 . . . . 18 THR QG2 . 20110 1 136 . 1 1 18 18 THR N N 15 116.578 0.02 . 1 . . . . 18 THR N . 20110 1 137 . 1 1 19 19 ALA H H 1 8.553 0.02 . 1 . . . . 19 ALA HN . 20110 1 138 . 1 1 19 19 ALA HA H 1 4.175 0.02 . 1 . . . . 19 ALA HA . 20110 1 139 . 1 1 19 19 ALA HB1 H 1 1.216 0.02 . 1 . . . . 19 ALA QB . 20110 1 140 . 1 1 19 19 ALA HB2 H 1 1.216 0.02 . 1 . . . . 19 ALA QB . 20110 1 141 . 1 1 19 19 ALA HB3 H 1 1.216 0.02 . 1 . . . . 19 ALA QB . 20110 1 142 . 1 1 20 20 LYS H H 1 8.429 0.02 . 1 . . . . 20 LYS HN . 20110 1 143 . 1 1 20 20 LYS HA H 1 4.270 0.02 . 1 . . . . 20 LYS HA . 20110 1 144 . 1 1 20 20 LYS HB2 H 1 1.829 0.02 . 1 . . . . 20 LYS HB2 . 20110 1 145 . 1 1 20 20 LYS HB3 H 1 1.769 0.02 . 1 . . . . 20 LYS HB3 . 20110 1 146 . 1 1 20 20 LYS HD2 H 1 1.722 0.02 . 1 . . . . 20 LYS QD . 20110 1 147 . 1 1 20 20 LYS HD3 H 1 1.722 0.02 . 1 . . . . 20 LYS QD . 20110 1 148 . 1 1 20 20 LYS HE2 H 1 2.955 0.02 . 1 . . . . 20 LYS QE . 20110 1 149 . 1 1 20 20 LYS HE3 H 1 2.955 0.02 . 1 . . . . 20 LYS QE . 20110 1 150 . 1 1 20 20 LYS HG2 H 1 1.410 0.02 . 1 . . . . 20 LYS QG . 20110 1 151 . 1 1 20 20 LYS HG3 H 1 1.410 0.02 . 1 . . . . 20 LYS QG . 20110 1 152 . 1 1 21 21 VAL H H 1 8.379 0.02 . 1 . . . . 21 VAL HN . 20110 1 153 . 1 1 21 21 VAL HA H 1 4.075 0.02 . 1 . . . . 21 VAL HA . 20110 1 154 . 1 1 21 21 VAL HB H 1 2.047 0.02 . 1 . . . . 21 VAL HB . 20110 1 155 . 1 1 21 21 VAL HG11 H 1 0.924 0.02 . 1 . . . . 21 VAL QG1 . 20110 1 156 . 1 1 21 21 VAL HG12 H 1 0.924 0.02 . 1 . . . . 21 VAL QG1 . 20110 1 157 . 1 1 21 21 VAL HG13 H 1 0.924 0.02 . 1 . . . . 21 VAL QG1 . 20110 1 158 . 1 1 22 22 GLN H H 1 8.135 0.02 . 1 . . . . 22 GLN HN . 20110 1 159 . 1 1 22 22 GLN HA H 1 4.129 0.02 . 1 . . . . 22 GLN HA . 20110 1 160 . 1 1 22 22 GLN HB2 H 1 2.059 0.02 . 1 . . . . 22 GLN HB2 . 20110 1 161 . 1 1 22 22 GLN HB3 H 1 1.909 0.02 . 1 . . . . 22 GLN HB3 . 20110 1 162 . 1 1 22 22 GLN HE21 H 1 7.633 0.02 . 1 . . . . 22 GLN HE21 . 20110 1 163 . 1 1 22 22 GLN HE22 H 1 6.896 0.02 . 1 . . . . 22 GLN HE22 . 20110 1 164 . 1 1 22 22 GLN HG2 H 1 2.265 0.02 . 1 . . . . 22 GLN QG . 20110 1 165 . 1 1 22 22 GLN HG3 H 1 2.265 0.02 . 1 . . . . 22 GLN QG . 20110 1 stop_ save_ ######################### # Spectral peak lists # ######################### save_spectral_peak_list_1 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_list_1 _Spectral_peak_list.Entry_ID 20110 _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 ; 1 9.702 3.541 5.500E+03 0.00E+00 0 0 0 2 9.617 9.667 1.400E+03 0.00E+00 0 0 0 3 9.140 3.518 8.160E+02 0.00E+00 0 0 0 4 9.037 3.524 2.050E+04 0.00E+00 0 0 0 5 8.991 1.143 1.490E+04 0.00E+00 0 0 0 6 8.778 4.489 2.320E+04 0.00E+00 0 0 0 7 8.776 1.143 8.170E+04 0.00E+00 0 0 0 8 8.695 4.628 2.510E+04 0.00E+00 0 0 0 9 8.695 1.862 2.150E+04 0.00E+00 0 0 0 10 8.693 8.221 8.490E+03 0.00E+00 0 0 0 11 8.693 4.953 3.950E+04 0.00E+00 0 0 0 12 8.688 2.690 5.390E+04 0.00E+00 0 0 0 13 8.688 2.244 3.040E+04 0.00E+00 0 0 0 14 8.687 4.372 3.310E+05 0.00E+00 0 0 0 15 8.684 2.730 5.080E+04 0.00E+00 0 0 0 16 8.632 1.611 4.410E+04 0.00E+00 0 0 0 17 8.630 1.149 1.870E+04 0.00E+00 0 0 0 18 8.629 4.140 1.050E+06 0.00E+00 0 0 0 19 8.629 1.812 2.050E+05 0.00E+00 0 0 0 20 8.629 1.724 1.540E+05 0.00E+00 0 0 0 21 8.628 3.160 2.400E+04 0.00E+00 0 0 0 22 8.628 1.424 1.410E+04 0.00E+00 0 0 0 23 8.628 0.819 3.990E+04 0.00E+00 0 0 0 24 8.627 1.619 5.660E+04 0.00E+00 0 0 0 25 8.626 4.955 1.080E+05 0.00E+00 0 0 0 26 8.626 4.392 1.730E+05 0.00E+00 0 0 0 27 8.625 0.856 1.410E+05 0.00E+00 0 0 0 28 8.623 8.361 2.260E+04 0.00E+00 0 0 0 29 8.622 1.572 4.280E+04 0.00E+00 0 0 0 30 8.603 4.231 8.950E+04 0.00E+00 0 0 0 31 8.572 4.512 2.460E+04 0.00E+00 0 0 0 32 8.571 1.854 2.970E+04 0.00E+00 0 0 0 33 8.570 2.486 2.410E+04 0.00E+00 0 0 0 34 8.568 4.962 3.810E+04 0.00E+00 0 0 0 35 8.568 2.730 6.110E+04 0.00E+00 0 0 0 36 8.568 2.219 1.880E+04 0.00E+00 0 0 0 37 8.567 4.588 1.190E+05 0.00E+00 0 0 0 38 8.567 4.367 4.450E+05 0.00E+00 0 0 0 39 8.565 4.263 1.620E+04 0.00E+00 0 0 0 40 8.563 1.984 1.820E+04 0.00E+00 0 0 0 41 8.562 2.771 3.910E+04 0.00E+00 0 0 0 42 8.553 4.782 3.480E+04 0.00E+00 0 0 0 43 8.540 7.130 1.980E+04 0.00E+00 0 0 0 44 8.540 4.644 9.990E+04 0.00E+00 0 0 0 45 8.535 1.254 3.620E+04 0.00E+00 0 0 0 46 8.534 4.237 1.770E+05 0.00E+00 0 0 0 47 8.534 3.052 8.270E+04 0.00E+00 0 0 0 48 8.534 2.966 8.820E+04 0.00E+00 0 0 0 49 8.493 4.587 3.430E+04 0.00E+00 0 0 0 50 8.490 4.262 1.140E+06 0.00E+00 0 0 0 51 8.490 3.817 3.510E+03 0.00E+00 0 0 0 52 8.490 1.465 8.210E+04 0.00E+00 0 0 0 53 8.489 4.536 2.360E+05 0.00E+00 0 0 0 54 8.489 1.791 2.420E+05 0.00E+00 0 0 0 55 8.489 1.689 3.570E+05 0.00E+00 0 0 0 56 8.489 1.408 7.940E+04 0.00E+00 0 0 0 57 8.488 3.598 2.910E+04 0.00E+00 0 0 0 58 8.472 2.544 2.520E+04 0.00E+00 0 0 0 59 8.469 4.490 3.540E+04 0.00E+00 0 0 0 60 8.468 4.374 1.300E+05 0.00E+00 0 0 0 61 8.467 2.625 2.890E+04 0.00E+00 0 0 0 62 8.444 4.506 1.090E+04 0.00E+00 0 0 0 63 8.440 8.148 2.370E+04 0.00E+00 0 0 0 64 8.440 0.914 4.730E+04 0.00E+00 0 0 0 65 8.439 4.644 5.010E+04 0.00E+00 0 0 0 66 8.438 3.671 2.820E+04 0.00E+00 0 0 0 67 8.437 3.825 2.360E+04 0.00E+00 0 0 0 68 8.435 4.433 2.010E+06 0.00E+00 0 0 0 69 8.435 4.087 4.810E+05 0.00E+00 0 0 0 70 8.435 2.279 1.830E+05 0.00E+00 0 0 0 71 8.434 4.228 3.580E+05 0.00E+00 0 0 0 72 8.434 1.846 1.310E+05 0.00E+00 0 0 0 73 8.434 1.176 4.160E+05 0.00E+00 0 0 0 74 8.432 4.150 1.800E+05 0.00E+00 0 0 0 75 8.432 1.939 2.920E+04 0.00E+00 0 0 0 76 8.431 4.267 2.040E+06 0.00E+00 0 0 0 77 8.431 1.343 6.830E+05 0.00E+00 0 0 0 78 8.430 1.757 1.910E+05 0.00E+00 0 0 0 79 8.430 1.717 2.270E+05 0.00E+00 0 0 0 80 8.430 0.850 2.800E+04 0.00E+00 0 0 0 81 8.429 4.955 4.560E+05 0.00E+00 0 0 0 82 8.427 2.025 4.350E+04 0.00E+00 0 0 0 83 8.396 5.906 5.890E+01 0.00E+00 0 0 0 84 8.383 4.164 2.200E+05 0.00E+00 0 0 0 85 8.382 4.263 2.010E+06 0.00E+00 0 0 0 86 8.382 2.037 4.780E+05 0.00E+00 0 0 0 87 8.382 1.720 9.140E+04 0.00E+00 0 0 0 88 8.382 1.346 1.040E+05 0.00E+00 0 0 0 89 8.382 0.917 5.500E+05 0.00E+00 0 0 0 90 8.381 1.758 1.290E+05 0.00E+00 0 0 0 91 8.380 4.066 3.540E+05 0.00E+00 0 0 0 92 8.375 4.953 7.200E+04 0.00E+00 0 0 0 93 8.365 2.680 1.320E+05 0.00E+00 0 0 0 94 8.364 8.135 1.940E+04 0.00E+00 0 0 0 95 8.354 2.284 2.320E+04 0.00E+00 0 0 0 96 8.351 4.434 9.540E+04 0.00E+00 0 0 0 97 8.350 4.229 2.880E+06 0.00E+00 0 0 0 98 8.350 4.139 4.510E+05 0.00E+00 0 0 0 99 8.350 4.088 4.370E+05 0.00E+00 0 0 0 100 8.350 1.443 2.580E+05 0.00E+00 0 0 0 101 8.350 1.174 4.850E+05 0.00E+00 0 0 0 102 8.350 0.859 3.780E+05 0.00E+00 0 0 0 103 8.349 1.807 7.550E+05 0.00E+00 0 0 0 104 8.349 0.819 1.520E+05 0.00E+00 0 0 0 105 8.344 4.957 8.350E+04 0.00E+00 0 0 0 106 8.337 4.335 2.130E+04 0.00E+00 0 0 0 107 8.334 4.262 1.150E+05 0.00E+00 0 0 0 108 8.332 2.714 3.060E+04 0.00E+00 0 0 0 109 8.331 1.686 9.140E+04 0.00E+00 0 0 0 110 8.330 4.588 3.910E+05 0.00E+00 0 0 0 111 8.330 2.779 1.930E+04 0.00E+00 0 0 0 112 8.301 4.150 6.320E+04 0.00E+00 0 0 0 113 8.299 4.480 1.070E+05 0.00E+00 0 0 0 114 8.298 4.209 1.020E+04 0.00E+00 0 0 0 115 8.296 1.174 8.240E+04 0.00E+00 0 0 0 116 8.295 4.392 3.790E+05 0.00E+00 0 0 0 117 8.289 4.953 3.090E+04 0.00E+00 0 0 0 118 8.268 2.747 2.250E+04 0.00E+00 0 0 0 119 8.236 7.632 1.760E+04 0.00E+00 0 0 0 120 8.233 7.057 1.800E+04 0.00E+00 0 0 0 121 8.232 2.615 1.440E+04 0.00E+00 0 0 0 122 8.231 4.523 1.630E+05 0.00E+00 0 0 0 123 8.225 3.871 2.730E+06 0.00E+00 0 0 0 124 8.225 1.627 5.150E+05 0.00E+00 0 0 0 125 8.225 1.578 8.200E+05 0.00E+00 0 0 0 126 8.225 1.520 3.990E+05 0.00E+00 0 0 0 127 8.224 3.613 1.000E+05 0.00E+00 0 0 0 128 8.223 7.134 1.910E+04 0.00E+00 0 0 0 129 8.222 4.235 1.340E+05 0.00E+00 0 0 0 130 8.222 2.244 2.830E+04 0.00E+00 0 0 0 131 8.221 3.829 1.470E+05 0.00E+00 0 0 0 132 8.221 1.157 4.470E+04 0.00E+00 0 0 0 133 8.219 4.128 6.120E+04 0.00E+00 0 0 0 134 8.218 4.370 8.530E+04 0.00E+00 0 0 0 135 8.217 4.926 1.120E+05 0.00E+00 0 0 0 136 8.216 4.956 2.530E+05 0.00E+00 0 0 0 137 8.216 4.415 4.650E+05 0.00E+00 0 0 0 138 8.216 3.670 9.000E+04 0.00E+00 0 0 0 139 8.216 3.063 2.460E+04 0.00E+00 0 0 0 140 8.216 1.846 5.670E+04 0.00E+00 0 0 0 141 8.216 0.885 9.300E+05 0.00E+00 0 0 0 142 8.215 2.949 3.030E+04 0.00E+00 0 0 0 143 8.215 0.935 3.180E+05 0.00E+00 0 0 0 144 8.214 7.705 2.660E+04 0.00E+00 0 0 0 145 8.214 4.617 2.680E+06 0.00E+00 0 0 0 146 8.214 2.728 2.540E+05 0.00E+00 0 0 0 147 8.214 2.690 1.930E+05 0.00E+00 0 0 0 148 8.214 2.046 6.320E+05 0.00E+00 0 0 0 149 8.145 1.859 1.690E+04 0.00E+00 0 0 0 150 8.140 1.351 2.930E+04 0.00E+00 0 0 0 151 8.139 3.966 2.170E+04 0.00E+00 0 0 0 152 8.139 1.757 3.170E+04 0.00E+00 0 0 0 153 8.138 4.118 4.540E+05 0.00E+00 0 0 0 154 8.138 4.066 2.960E+06 0.00E+00 0 0 0 155 8.138 2.039 3.310E+05 0.00E+00 0 0 0 156 8.138 0.916 4.340E+05 0.00E+00 0 0 0 157 8.137 4.274 2.740E+04 0.00E+00 0 0 0 158 8.137 2.256 1.350E+05 0.00E+00 0 0 0 159 8.137 1.899 2.750E+05 0.00E+00 0 0 0 160 8.134 8.374 2.580E+05 0.00E+00 0 0 0 161 8.064 4.242 1.720E+04 0.00E+00 0 0 0 162 8.058 4.386 1.860E+05 0.00E+00 0 0 0 163 8.058 2.674 5.980E+04 0.00E+00 0 0 0 164 8.028 8.221 5.270E+04 0.00E+00 0 0 0 165 8.028 7.139 1.800E+04 0.00E+00 0 0 0 166 8.028 4.236 3.160E+05 0.00E+00 0 0 0 167 8.028 3.871 4.750E+05 0.00E+00 0 0 0 168 8.026 4.142 4.490E+04 0.00E+00 0 0 0 169 8.026 1.141 3.920E+04 0.00E+00 0 0 0 170 8.025 7.057 9.120E+03 0.00E+00 0 0 0 171 8.025 4.954 1.200E+05 0.00E+00 0 0 0 172 7.984 4.258 1.960E+04 0.00E+00 0 0 0 173 7.980 1.360 4.220E+04 0.00E+00 0 0 0 174 7.980 0.881 7.660E+03 0.00E+00 0 0 0 175 7.979 4.320 7.530E+04 0.00E+00 0 0 0 176 7.978 3.860 1.170E+05 0.00E+00 0 0 0 177 7.977 4.485 2.200E+04 0.00E+00 0 0 0 178 7.977 1.552 1.230E+05 0.00E+00 0 0 0 179 7.869 4.808 2.300E+03 0.00E+00 0 0 0 180 7.869 2.760 1.950E+04 0.00E+00 0 0 0 181 7.869 1.978 2.550E+04 0.00E+00 0 0 0 182 7.864 0.830 8.410E+04 0.00E+00 0 0 0 183 7.862 4.563 1.980E+05 0.00E+00 0 0 0 184 7.862 4.224 3.150E+04 0.00E+00 0 0 0 185 7.841 1.151 1.210E+04 0.00E+00 0 0 0 186 7.757 7.510 3.030E+04 0.00E+00 0 0 0 187 7.706 8.216 1.440E+04 0.00E+00 0 0 0 188 7.698 2.691 1.760E+05 0.00E+00 0 0 0 189 7.695 4.955 2.370E+05 0.00E+00 0 0 0 190 7.695 4.442 1.280E+04 0.00E+00 0 0 0 191 7.685 4.588 5.700E+04 0.00E+00 0 0 0 192 7.683 4.954 2.360E+05 0.00E+00 0 0 0 193 7.682 2.721 2.430E+05 0.00E+00 0 0 0 194 7.681 2.755 2.020E+05 0.00E+00 0 0 0 195 7.680 6.985 3.440E+06 0.00E+00 0 0 0 196 7.680 4.377 1.870E+04 0.00E+00 0 0 0 197 7.643 2.763 4.080E+04 0.00E+00 0 0 0 198 7.642 2.730 4.750E+04 0.00E+00 0 0 0 199 7.639 4.477 2.750E+04 0.00E+00 0 0 0 200 7.637 0.840 2.920E+04 0.00E+00 0 0 0 201 7.636 5.592 1.080E+06 0.00E+00 0 0 0 202 7.635 5.898 4.080E+05 0.00E+00 0 0 0 203 7.635 4.256 1.850E+06 0.00E+00 0 0 0 204 7.635 4.133 1.100E+05 0.00E+00 0 0 0 205 7.635 3.870 2.530E+04 0.00E+00 0 0 0 206 7.632 6.899 1.790E+06 0.00E+00 0 0 0 207 7.631 4.955 1.370E+05 0.00E+00 0 0 0 208 7.629 5.602 1.470E+06 0.00E+00 0 0 0 209 7.629 0.886 1.280E+04 0.00E+00 0 0 0 210 7.517 5.833 5.260E+04 0.00E+00 0 0 0 211 7.514 4.551 4.810E+04 0.00E+00 0 0 0 212 7.511 7.763 1.240E+04 0.00E+00 0 0 0 213 7.508 5.597 8.710E+04 0.00E+00 0 0 0 214 7.505 4.270 2.190E+04 0.00E+00 0 0 0 215 7.501 4.495 5.040E+04 0.00E+00 0 0 0 216 7.498 7.641 3.640E+05 0.00E+00 0 0 0 217 7.496 5.772 3.330E+04 0.00E+00 0 0 0 218 7.466 8.139 1.580E+04 0.00E+00 0 0 0 219 7.386 9.569 1.450E+04 0.00E+00 0 0 0 220 7.373 9.429 1.240E+04 0.00E+00 0 0 0 221 7.255 7.057 3.280E+04 0.00E+00 0 0 0 222 7.147 3.631 1.850E+04 0.00E+00 0 0 0 223 7.143 2.757 1.960E+04 0.00E+00 0 0 0 224 7.143 1.434 1.430E+04 0.00E+00 0 0 0 225 7.141 4.644 1.320E+06 0.00E+00 0 0 0 226 7.141 3.762 2.100E+04 0.00E+00 0 0 0 227 7.141 3.054 1.460E+06 0.00E+00 0 0 0 228 7.141 2.965 1.490E+06 0.00E+00 0 0 0 229 7.141 0.911 1.080E+05 0.00E+00 0 0 0 230 7.140 4.243 2.780E+05 0.00E+00 0 0 0 231 7.140 4.133 7.940E+04 0.00E+00 0 0 0 232 7.140 3.809 1.900E+04 0.00E+00 0 0 0 233 7.140 3.722 2.820E+04 0.00E+00 0 0 0 234 7.140 1.976 2.210E+04 0.00E+00 0 0 0 235 7.140 1.633 3.800E+04 0.00E+00 0 11 100 236 7.140 1.249 1.370E+05 0.00E+00 0 0 0 237 7.139 5.605 1.070E+05 0.00E+00 0 0 0 238 7.139 3.872 1.850E+05 0.00E+00 0 0 0 239 7.138 1.566 2.940E+04 0.00E+00 0 11 101 240 7.135 1.358 1.710E+04 0.00E+00 0 0 0 241 7.135 1.122 2.790E+03 0.00E+00 0 0 0 242 7.135 0.782 1.990E+04 0.00E+00 0 0 0 243 7.134 4.360 3.200E+04 0.00E+00 0 0 0 244 7.070 1.648 2.560E+04 0.00E+00 0 13 53 245 7.070 1.358 6.260E+03 0.00E+00 0 13 55 246 7.070 0.908 4.130E+04 0.00E+00 0 0 0 247 7.067 4.644 2.940E+05 0.00E+00 0 0 0 248 7.067 3.052 3.210E+05 0.00E+00 0 0 0 249 7.067 2.964 3.100E+05 0.00E+00 0 0 0 250 7.067 1.572 2.050E+04 0.00E+00 0 0 0 251 7.065 4.250 6.700E+05 0.00E+00 0 0 0 252 7.065 4.135 2.100E+05 0.00E+00 0 0 0 253 7.065 1.249 1.070E+05 0.00E+00 0 0 0 254 7.064 5.601 9.270E+04 0.00E+00 0 0 0 255 7.064 3.871 4.570E+05 0.00E+00 0 0 0 256 7.064 3.813 4.190E+04 0.00E+00 0 0 0 257 7.063 3.769 3.330E+04 0.00E+00 0 0 0 258 7.063 3.620 2.180E+04 0.00E+00 0 0 0 259 7.062 1.437 1.260E+03 0.00E+00 0 0 0 260 7.061 4.366 5.060E+04 0.00E+00 0 0 0 261 7.061 4.328 2.420E+04 0.00E+00 0 13 52 262 7.059 1.137 1.380E+04 0.00E+00 0 0 0 263 7.056 1.985 2.730E+04 0.00E+00 0 0 0 264 7.055 3.729 3.250E+04 0.00E+00 0 0 0 265 6.996 4.604 2.050E+04 0.00E+00 0 0 0 266 6.996 0.839 3.280E+04 0.00E+00 0 0 0 267 6.993 4.436 3.770E+04 0.00E+00 0 0 0 268 6.993 4.373 3.710E+04 0.00E+00 0 0 0 269 6.992 0.900 5.020E+03 0.00E+00 0 0 0 270 6.989 2.695 1.230E+05 0.00E+00 0 0 0 271 6.987 4.954 2.850E+05 0.00E+00 0 0 0 272 6.986 1.664 2.070E+04 0.00E+00 0 0 0 273 6.985 2.723 1.610E+05 0.00E+00 0 0 0 274 6.984 2.754 1.400E+05 0.00E+00 0 0 0 275 6.984 1.832 1.880E+04 0.00E+00 0 0 0 276 6.982 1.993 1.460E+04 0.00E+00 0 0 0 277 6.955 7.161 3.740E+04 0.00E+00 0 0 0 278 6.897 4.960 4.280E+04 0.00E+00 0 0 0 279 6.488 4.968 4.550E+03 0.00E+00 0 0 0 280 6.463 7.134 1.960E+04 0.00E+00 0 0 0 281 6.392 3.526 4.500E+04 0.00E+00 0 0 0 282 6.383 7.062 2.220E+04 0.00E+00 0 0 0 283 6.005 5.790 1.720E+04 0.00E+00 0 0 0 284 5.903 8.424 6.060E+04 0.00E+00 0 0 0 285 5.894 4.262 -2.140E+05 0.00E+00 0 0 0 286 5.887 9.746 1.810E+04 0.00E+00 0 0 0 287 5.887 7.637 1.030E+05 0.00E+00 0 0 0 288 5.824 7.514 1.980E+04 0.00E+00 0 0 0 289 5.772 7.505 2.500E+04 0.00E+00 0 0 0 290 5.622 7.623 9.840E+04 0.00E+00 0 0 0 291 5.606 9.017 5.720E+04 0.00E+00 0 0 0 292 5.605 4.254 3.560E+04 0.00E+00 0 0 0 293 5.605 3.867 1.670E+04 0.00E+00 0 0 0 294 5.600 7.148 1.310E+04 0.00E+00 0 0 0 295 5.598 0.939 2.130E+04 0.00E+00 0 0 0 296 5.597 7.514 1.940E+04 0.00E+00 0 0 0 297 5.593 7.057 1.770E+04 0.00E+00 0 0 0 298 4.641 3.056 8.150E+04 0.00E+00 0 0 0 299 4.624 7.136 4.840E+04 0.00E+00 0 0 0 300 4.624 2.966 7.160E+04 0.00E+00 0 0 0 301 4.607 2.735 1.030E+05 0.00E+00 0 0 0 302 4.607 2.677 9.060E+04 0.00E+00 0 0 0 303 4.580 3.815 2.310E+05 0.00E+00 0 0 0 304 4.580 3.618 1.950E+05 0.00E+00 0 0 0 305 4.580 2.714 1.650E+05 0.00E+00 0 0 0 306 4.580 1.517 1.210E+05 0.00E+00 0 0 0 307 4.580 0.883 1.950E+05 0.00E+00 0 0 0 308 4.575 1.580 9.220E+04 0.00E+00 0 0 0 309 4.572 2.775 7.750E+04 0.00E+00 0 0 0 310 4.534 3.609 4.050E+05 0.00E+00 0 0 0 311 4.534 1.978 6.730E+04 0.00E+00 0 0 0 312 4.531 1.795 1.230E+05 0.00E+00 0 0 0 313 4.529 1.691 9.610E+04 0.00E+00 0 0 0 314 4.524 3.801 3.310E+05 0.00E+00 0 0 0 315 4.482 0.841 2.190E+04 0.00E+00 0 0 0 316 4.435 1.848 2.040E+05 0.00E+00 0 0 0 317 4.430 2.284 4.340E+05 0.00E+00 0 0 0 318 4.425 1.954 1.050E+05 0.00E+00 0 0 0 319 4.417 2.050 2.740E+05 0.00E+00 0 0 0 320 4.416 3.669 7.140E+05 0.00E+00 0 0 0 321 4.414 0.887 3.490E+05 0.00E+00 0 0 0 322 4.413 3.829 8.100E+05 0.00E+00 0 0 0 323 4.409 0.937 3.770E+05 0.00E+00 0 0 0 324 4.394 1.173 6.830E+04 0.00E+00 0 0 0 325 4.391 1.821 2.260E+05 0.00E+00 0 0 0 326 4.390 3.170 3.230E+04 0.00E+00 0 0 0 327 4.390 1.564 1.050E+05 0.00E+00 0 0 0 328 4.389 1.622 8.860E+04 0.00E+00 0 0 0 329 4.388 1.715 1.370E+05 0.00E+00 0 0 0 330 4.385 2.680 5.190E+04 0.00E+00 0 0 0 331 4.371 3.609 1.020E+05 0.00E+00 0 0 0 332 4.370 1.981 2.870E+05 0.00E+00 0 0 0 333 4.369 1.856 4.200E+05 0.00E+00 0 0 0 334 4.365 2.249 7.260E+05 0.00E+00 0 0 0 335 4.362 3.806 6.820E+04 0.00E+00 0 0 0 336 4.323 4.488 6.810E+04 0.00E+00 0 0 0 337 4.320 0.841 5.170E+04 0.00E+00 0 0 0 338 4.267 1.346 9.600E+05 0.00E+00 0 0 0 339 4.266 0.822 3.250E+04 0.00E+00 0 0 0 340 4.265 1.705 2.960E+05 0.00E+00 0 0 0 341 4.263 1.779 4.270E+05 0.00E+00 0 0 0 342 4.262 1.181 5.140E+05 0.00E+00 0 0 0 343 4.260 4.474 1.200E+05 0.00E+00 0 0 0 344 4.260 1.394 1.850E+05 0.00E+00 0 0 0 345 4.259 7.071 1.550E+05 0.00E+00 0 0 0 346 4.259 0.917 7.030E+04 0.00E+00 0 0 0 347 4.258 5.894 2.950E+05 0.00E+00 0 0 0 348 4.258 4.149 1.880E+06 0.00E+00 0 0 0 349 4.257 1.630 1.480E+05 0.00E+00 0 0 0 350 4.257 0.856 4.470E+04 0.00E+00 0 0 0 351 4.251 5.601 2.770E+04 0.00E+00 0 0 0 352 4.250 0.894 1.260E+04 0.00E+00 0 0 0 353 4.249 4.131 2.900E+06 0.00E+00 0 0 0 354 4.239 1.250 1.090E+05 0.00E+00 0 0 0 355 4.238 1.147 8.590E+05 0.00E+00 0 0 0 356 4.237 7.155 2.620E+04 0.00E+00 0 0 0 357 4.237 5.903 6.230E+04 0.00E+00 0 0 0 358 4.235 3.879 8.180E+04 0.00E+00 0 0 0 359 4.231 1.176 8.290E+05 0.00E+00 0 0 0 360 4.226 0.937 3.740E+04 0.00E+00 0 0 0 361 4.221 0.860 4.580E+04 0.00E+00 0 0 0 362 4.221 0.822 4.390E+04 0.00E+00 0 0 0 363 4.214 4.790 1.230E+05 0.00E+00 0 0 0 364 4.207 0.829 3.900E+04 0.00E+00 0 0 0 365 4.147 1.173 1.430E+06 0.00E+00 0 0 0 366 4.142 1.343 6.140E+04 0.00E+00 0 0 0 367 4.140 4.264 1.360E+06 0.00E+00 0 0 0 368 4.140 1.723 5.930E+04 0.00E+00 0 0 0 369 4.138 1.447 1.990E+05 0.00E+00 0 0 0 370 4.137 1.811 5.360E+05 0.00E+00 0 0 0 371 4.137 1.142 1.510E+06 0.00E+00 0 0 0 372 4.137 0.858 8.760E+05 0.00E+00 0 0 0 373 4.137 0.816 3.170E+05 0.00E+00 0 0 0 374 4.136 1.622 6.190E+04 0.00E+00 0 0 0 375 4.133 7.142 1.910E+04 0.00E+00 0 0 0 376 4.132 0.911 4.640E+04 0.00E+00 0 0 0 377 4.130 7.061 4.890E+04 0.00E+00 0 0 0 378 4.119 1.898 1.900E+05 0.00E+00 0 0 0 379 4.111 2.037 9.830E+04 0.00E+00 0 0 0 380 4.088 0.860 5.860E+04 0.00E+00 0 0 0 381 4.086 4.442 4.600E+04 0.00E+00 0 0 0 382 4.086 4.223 8.110E+05 0.00E+00 0 0 0 383 4.086 1.171 1.650E+06 0.00E+00 0 0 0 384 4.072 1.288 7.980E+04 0.00E+00 0 0 0 385 4.065 0.917 6.920E+05 0.00E+00 0 0 0 386 4.063 2.034 3.030E+05 0.00E+00 0 0 0 387 3.878 4.580 8.140E+04 0.00E+00 0 0 0 388 3.875 7.067 2.220E+05 0.00E+00 0 0 0 389 3.870 1.638 9.120E+04 0.00E+00 0 0 0 390 3.870 1.569 1.040E+05 0.00E+00 0 0 0 391 3.868 7.148 3.120E+04 0.00E+00 0 0 0 392 3.866 1.152 6.400E+04 0.00E+00 0 0 0 393 3.836 1.957 7.170E+05 0.00E+00 0 0 0 394 3.830 2.281 2.070E+05 0.00E+00 0 0 0 395 3.829 3.687 2.190E+06 0.00E+00 0 0 0 396 3.828 0.937 3.230E+05 0.00E+00 0 0 0 397 3.827 4.419 1.610E+06 0.00E+00 0 0 0 398 3.826 2.010 7.920E+05 0.00E+00 0 0 0 399 3.821 0.884 3.100E+05 0.00E+00 0 0 0 400 3.817 1.843 2.900E+05 0.00E+00 0 0 0 401 3.813 4.589 1.470E+06 0.00E+00 0 0 0 402 3.812 1.574 1.060E+05 0.00E+00 0 0 0 403 3.812 1.519 2.230E+05 0.00E+00 0 0 0 404 3.803 3.595 3.600E+06 0.00E+00 0 0 0 405 3.800 2.241 2.540E+05 0.00E+00 0 0 0 406 3.797 4.360 1.530E+05 0.00E+00 0 0 0 407 3.792 1.803 2.140E+05 0.00E+00 0 0 0 408 3.791 1.412 6.570E+04 0.00E+00 0 0 0 409 3.790 1.686 1.360E+05 0.00E+00 0 0 0 410 3.788 1.983 1.590E+06 0.00E+00 0 0 0 411 3.785 4.534 1.790E+06 0.00E+00 0 0 0 412 3.729 1.253 1.150E+05 0.00E+00 0 0 0 413 3.678 3.843 3.090E+06 0.00E+00 0 0 0 414 3.670 2.284 1.480E+05 0.00E+00 0 0 0 415 3.670 2.031 5.000E+05 0.00E+00 0 0 0 416 3.669 4.419 1.740E+06 0.00E+00 0 0 0 417 3.668 1.962 3.690E+05 0.00E+00 0 0 0 418 3.667 0.890 1.720E+05 0.00E+00 0 0 0 419 3.665 1.853 3.530E+05 0.00E+00 0 0 0 420 3.662 0.939 4.970E+05 0.00E+00 0 0 0 421 3.615 3.801 6.240E+06 0.00E+00 0 0 0 422 3.613 0.912 1.480E+05 0.00E+00 0 0 0 423 3.613 0.884 4.210E+05 0.00E+00 0 0 0 424 3.612 1.423 1.080E+05 0.00E+00 0 0 0 425 3.611 1.516 4.680E+05 0.00E+00 0 0 0 426 3.610 1.633 8.900E+04 0.00E+00 0 0 0 427 3.610 1.577 1.690E+05 0.00E+00 0 0 0 428 3.609 4.374 2.970E+05 0.00E+00 0 0 0 429 3.609 2.244 2.660E+05 0.00E+00 0 0 0 430 3.609 1.981 2.210E+06 0.00E+00 0 0 0 431 3.609 1.699 2.160E+05 0.00E+00 0 0 0 432 3.608 4.593 1.360E+06 0.00E+00 0 0 0 433 3.607 1.795 4.180E+05 0.00E+00 0 0 0 434 3.606 4.539 1.980E+06 0.00E+00 0 0 0 435 3.604 1.848 3.870E+05 0.00E+00 0 0 0 436 3.588 3.417 4.890E+05 0.00E+00 0 0 0 437 3.578 1.920 1.670E+05 0.00E+00 0 0 0 438 3.560 1.779 8.440E+04 0.00E+00 0 0 0 439 3.160 1.822 4.690E+05 0.00E+00 0 0 0 440 3.160 1.726 4.490E+05 0.00E+00 0 0 0 441 3.160 1.176 1.240E+05 0.00E+00 0 0 0 442 3.159 4.397 2.260E+05 0.00E+00 0 0 0 443 3.158 1.562 6.320E+05 0.00E+00 0 0 0 444 3.158 0.928 4.330E+04 0.00E+00 0 0 0 445 3.158 0.891 2.030E+04 0.00E+00 0 0 0 446 3.157 1.623 5.840E+05 0.00E+00 0 0 0 447 3.154 0.851 4.020E+04 0.00E+00 0 0 0 448 3.064 2.959 2.710E+06 0.00E+00 0 0 0 449 3.063 5.601 2.130E+04 0.00E+00 0 0 0 450 3.060 7.139 1.180E+06 0.00E+00 0 0 0 451 3.060 0.909 3.180E+04 0.00E+00 0 0 0 452 3.056 4.653 7.070E+05 0.00E+00 0 0 0 453 3.052 7.067 1.670E+05 0.00E+00 0 0 0 454 2.977 1.669 6.680E+05 0.00E+00 0 0 0 455 2.976 1.025 3.240E+04 0.00E+00 0 0 0 456 2.971 7.067 1.590E+05 0.00E+00 0 0 0 457 2.968 1.466 1.810E+05 0.00E+00 0 0 0 458 2.968 1.415 2.290E+05 0.00E+00 0 0 0 459 2.964 7.142 1.190E+06 0.00E+00 0 0 0 460 2.962 1.632 1.460E+06 0.00E+00 0 0 0 461 2.962 0.914 7.260E+04 0.00E+00 0 0 0 462 2.959 4.658 4.880E+05 0.00E+00 0 0 0 463 2.957 0.883 6.990E+04 0.00E+00 0 0 0 464 2.953 5.601 7.630E+03 0.00E+00 0 0 0 465 2.952 3.050 2.720E+06 0.00E+00 0 0 0 466 2.948 1.352 2.430E+05 0.00E+00 0 0 0 467 2.947 1.390 2.680E+05 0.00E+00 0 0 0 468 2.947 1.004 4.050E+04 0.00E+00 0 0 0 469 2.931 5.897 1.970E+04 0.00E+00 0 0 0 470 2.857 3.527 9.330E+05 0.00E+00 0 0 0 471 2.753 6.983 1.370E+05 0.00E+00 0 0 0 472 2.743 4.603 5.440E+05 0.00E+00 0 0 0 473 2.732 0.937 2.590E+04 0.00E+00 0 0 0 474 2.728 0.887 8.000E+04 0.00E+00 0 0 0 475 2.717 6.986 1.510E+05 0.00E+00 0 0 0 476 2.686 0.887 5.190E+04 0.00E+00 0 0 0 477 2.685 0.935 2.810E+04 0.00E+00 0 0 0 478 2.339 1.921 8.200E+04 0.00E+00 0 0 0 479 2.336 2.098 5.770E+05 0.00E+00 0 0 0 480 2.281 6.999 1.170E+04 0.00E+00 0 0 0 481 2.277 1.146 2.710E+05 0.00E+00 0 0 0 482 2.269 1.978 1.090E+06 0.00E+00 0 0 0 483 2.253 1.846 5.060E+06 0.00E+00 0 0 0 484 2.252 0.886 9.750E+04 0.00E+00 0 0 0 485 2.249 1.677 8.430E+04 0.00E+00 0 0 0 486 2.098 1.776 9.460E+04 0.00E+00 0 0 0 487 2.097 2.337 5.720E+05 0.00E+00 0 0 0 488 2.093 5.775 1.460E+04 0.00E+00 0 0 0 489 2.053 1.892 1.180E+06 0.00E+00 0 0 0 490 2.041 0.932 2.480E+06 0.00E+00 0 0 0 491 2.041 0.887 1.760E+06 0.00E+00 0 0 0 492 2.001 2.284 3.880E+05 0.00E+00 0 0 0 493 1.984 1.514 1.150E+05 0.00E+00 0 0 0 494 1.982 7.064 1.960E+04 0.00E+00 0 0 0 495 1.981 1.464 6.990E+04 0.00E+00 0 0 0 496 1.980 1.665 1.330E+05 0.00E+00 0 0 0 497 1.979 7.142 1.660E+04 0.00E+00 0 0 0 498 1.979 1.588 7.280E+04 0.00E+00 0 0 0 499 1.979 1.398 6.500E+04 0.00E+00 0 0 0 500 1.978 1.718 7.730E+04 0.00E+00 0 0 0 501 1.977 2.240 1.710E+06 0.00E+00 0 0 0 502 1.977 1.858 2.880E+06 0.00E+00 0 0 0 503 1.975 6.990 1.030E+04 0.00E+00 0 0 0 504 1.968 2.125 5.160E+04 0.00E+00 0 0 0 505 1.966 0.874 1.600E+05 0.00E+00 0 0 0 506 1.962 0.830 1.660E+05 0.00E+00 0 0 0 507 1.949 2.282 6.110E+05 0.00E+00 0 0 0 508 1.917 1.781 7.370E+05 0.00E+00 0 0 0 509 1.916 2.337 8.950E+04 0.00E+00 0 0 0 510 1.914 2.097 1.350E+05 0.00E+00 0 0 0 511 1.899 2.047 3.740E+05 0.00E+00 0 0 0 512 1.849 1.986 3.050E+06 0.00E+00 0 0 0 513 1.846 6.996 9.480E+03 0.00E+00 0 0 0 514 1.844 0.936 7.170E+04 0.00E+00 0 0 0 515 1.844 0.892 5.370E+04 0.00E+00 0 0 0 516 1.843 2.152 8.510E+04 0.00E+00 0 0 0 517 1.840 2.289 2.500E+06 0.00E+00 0 0 0 518 1.840 2.226 2.820E+06 0.00E+00 0 0 0 519 1.818 1.562 6.590E+05 0.00E+00 0 0 0 520 1.813 1.450 7.820E+05 0.00E+00 0 0 0 521 1.806 1.172 2.230E+05 0.00E+00 0 0 0 522 1.805 0.860 2.920E+06 0.00E+00 0 0 0 523 1.802 0.818 7.610E+05 0.00E+00 0 0 0 524 1.777 1.919 5.770E+05 0.00E+00 0 0 0 525 1.777 1.394 7.570E+05 0.00E+00 0 0 0 526 1.773 2.095 1.190E+05 0.00E+00 0 0 0 527 1.741 1.140 3.260E+05 0.00E+00 0 0 0 528 1.726 1.562 6.300E+05 0.00E+00 0 0 0 529 1.673 6.983 7.070E+03 0.00E+00 0 0 0 530 1.666 1.460 6.750E+05 0.00E+00 0 0 0 531 1.644 1.375 1.070E+06 0.00E+00 0 0 0 532 1.639 7.074 3.130E+03 0.00E+00 0 0 0 533 1.636 7.136 1.720E+04 0.00E+00 0 0 0 534 1.630 1.739 3.470E+05 0.00E+00 0 0 0 535 1.630 0.914 6.560E+05 0.00E+00 0 0 0 536 1.624 0.891 5.720E+05 0.00E+00 0 0 0 537 1.621 5.405 1.490E+04 0.00E+00 0 0 0 538 1.621 1.820 3.870E+05 0.00E+00 0 0 0 539 1.578 0.886 3.870E+05 0.00E+00 0 0 0 540 1.575 0.910 5.930E+05 0.00E+00 0 0 0 541 1.563 1.835 1.090E+05 0.00E+00 0 0 0 542 1.561 1.729 5.130E+05 0.00E+00 0 0 0 543 1.515 0.914 6.830E+05 0.00E+00 0 0 0 544 1.514 0.886 6.760E+05 0.00E+00 0 0 0 545 1.460 1.683 4.680E+05 0.00E+00 0 0 0 546 1.449 1.157 3.010E+06 0.00E+00 0 0 0 547 1.447 1.811 6.890E+05 0.00E+00 0 0 0 548 1.447 0.857 9.770E+05 0.00E+00 0 0 0 549 1.447 0.820 8.170E+05 0.00E+00 0 0 0 550 1.423 1.247 1.020E+05 0.00E+00 0 0 0 551 1.400 1.675 7.250E+05 0.00E+00 0 0 0 552 1.397 1.769 7.570E+05 0.00E+00 0 0 0 553 1.358 1.553 3.960E+05 0.00E+00 0 0 0 554 1.344 1.634 8.070E+05 0.00E+00 0 0 0 555 1.343 1.707 4.730E+05 0.00E+00 0 0 0 556 1.094 1.255 2.520E+05 0.00E+00 0 0 0 557 1.058 1.225 5.570E+05 0.00E+00 0 0 0 558 0.938 2.049 2.270E+06 0.00E+00 0 0 0 559 0.927 1.356 1.850E+05 0.00E+00 0 0 0 560 0.925 1.247 1.930E+05 0.00E+00 0 0 0 561 0.911 1.737 1.920E+05 0.00E+00 0 0 0 562 0.909 1.063 2.600E+05 0.00E+00 0 0 0 563 0.908 1.511 6.490E+05 0.00E+00 0 0 0 564 0.898 1.636 8.100E+05 0.00E+00 0 0 0 565 0.888 2.049 2.210E+06 0.00E+00 0 0 0 566 0.882 1.980 2.840E+05 0.00E+00 0 0 0 567 0.882 1.516 7.080E+05 0.00E+00 0 0 0 568 0.878 1.033 1.780E+05 0.00E+00 0 0 0 569 0.860 1.811 3.400E+06 0.00E+00 0 0 0 570 0.859 1.442 1.120E+06 0.00E+00 0 0 0 571 0.859 1.152 1.430E+06 0.00E+00 0 0 0 572 0.850 1.006 1.620E+05 0.00E+00 0 0 0 573 0.833 0.994 2.300E+05 0.00E+00 0 0 0 574 0.830 1.963 1.440E+05 0.00E+00 0 0 0 575 0.819 1.806 8.560E+05 0.00E+00 0 0 0 576 0.813 1.442 1.290E+06 0.00E+00 0 0 0 577 0.811 1.152 1.600E+06 0.00E+00 0 0 0 578 0.810 0.972 1.030E+05 0.00E+00 0 0 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 2 Proton 1 H1 1 9002.9259 . . . 20110 1 stop_ save_ ############################## # Structure determinations # ############################## ########################## # Conformer statistics # ########################## save_conformer_statistics _Conformer_stat_list.Sf_category conformer_statistics _Conformer_stat_list.Sf_framecode conformer_statistics _Conformer_stat_list.Entry_ID 20110 _Conformer_stat_list.ID 1 _Conformer_stat_list.Text_data_format . _Conformer_stat_list.Text_data . _Conformer_stat_list.Original_conformer_stats_file_ID . _Conformer_stat_list.Conf_family_coord_set_ID 1 _Conformer_stat_list.Conf_family_coord_set_label $ensemble_coordinates _Conformer_stat_list.Representative_conformer_ID . _Conformer_stat_list.Representative_conformer_label . _Conformer_stat_list.Conformer_calculated_total_num 50 _Conformer_stat_list.Conformer_submitted_total_num 10 _Conformer_stat_list.Conformer_selection_criteria 'target function' _Conformer_stat_list.Representative_conformer 1 _Conformer_stat_list.Rep_conformer_selection_criteria 'fewest violations' _Conformer_stat_list.Statistical_struct_param_details . _Conformer_stat_list.Details . save_ ##################################### # Conformer family coordinate set # ##################################### save_ensemble_coordinates _Conformer_family_coord_set.Sf_category conformer_family_coord_set _Conformer_family_coord_set.Sf_framecode ensemble_coordinates _Conformer_family_coord_set.Entry_ID 20110 _Conformer_family_coord_set.ID 1 _Conformer_family_coord_set.File_name . _Conformer_family_coord_set.Constraints_PDB_file_ID . _Conformer_family_coord_set.PDB_accession_code . _Conformer_family_coord_set.Sample_condition_list_ID 1 _Conformer_family_coord_set.Sample_condition_list_label $sample_conditions_1 _Conformer_family_coord_set.Atom_site_uncertainty_desc . _Conformer_family_coord_set.Atom_site_ordered_flag_desc . _Conformer_family_coord_set.Details . loop_ _Conformer_family_refinement.Refine_method _Conformer_family_refinement.Refine_details _Conformer_family_refinement.Software_ID _Conformer_family_refinement.Software_label _Conformer_family_refinement.Entry_ID _Conformer_family_refinement.Conformer_family_coord_set_ID 'distance geometry' . . . 20110 1 stop_ loop_ _Conformer_family_coord_set_expt.Experiment_ID _Conformer_family_coord_set_expt.Experiment_name _Conformer_family_coord_set_expt.Sample_ID _Conformer_family_coord_set_expt.Sample_label _Conformer_family_coord_set_expt.Sample_state _Conformer_family_coord_set_expt.Entry_ID _Conformer_family_coord_set_expt.Conformer_family_coord_set_ID . . 1 $sample_1 . 20110 1 stop_ save_ ########################### # Constraint Statistics # ########################### save_constraint_statistics _Constraint_stat_list.Sf_category constraint_statistics _Constraint_stat_list.Sf_framecode constraint_statistics _Constraint_stat_list.Entry_ID 20110 _Constraint_stat_list.ID 1 _Constraint_stat_list.Details . _Constraint_stat_list.Text_data_format . _Constraint_stat_list.Text_data . _Constraint_stat_list.Stats_not_available . _Constraint_stat_list.NOE_interproton_dist_evaluation . _Constraint_stat_list.NOE_pseudoatom_corrections . _Constraint_stat_list.NOE_dist_averaging_method r-6 _Constraint_stat_list.ROE_interproton_dist_evaluation . _Constraint_stat_list.ROE_pseudoatom_corrections . _Constraint_stat_list.ROE_dist_averaging_method . _Constraint_stat_list.NOE_tot_num 284 _Constraint_stat_list.RDC_tot_num . _Constraint_stat_list.Dihedral_angle_tot_num . _Constraint_stat_list.Protein_dihedral_angle_tot_num . _Constraint_stat_list.NA_dihedral_angle_tot_num . _Constraint_stat_list.NOE_intraresidue_tot_num 139 _Constraint_stat_list.NOE_sequential_tot_num 78 _Constraint_stat_list.NOE_medium_range_tot_num 32 _Constraint_stat_list.NOE_long_range_tot_num 35 _Constraint_stat_list.NOE_unique_tot_num . _Constraint_stat_list.NOE_intraresidue_unique_tot_num . _Constraint_stat_list.NOE_sequential_unique_tot_num . _Constraint_stat_list.NOE_medium_range_unique_tot_num . _Constraint_stat_list.NOE_long_range_unique_tot_num . _Constraint_stat_list.NOE_unamb_intramol_tot_num . _Constraint_stat_list.NOE_unamb_intermol_tot_num . _Constraint_stat_list.NOE_ambig_intramol_tot_num . _Constraint_stat_list.NOE_ambig_intermol_tot_num . _Constraint_stat_list.NOE_interentity_tot_num . _Constraint_stat_list.NOE_other_tot_num 0 _Constraint_stat_list.ROE_tot_num . _Constraint_stat_list.ROE_intraresidue_tot_num . _Constraint_stat_list.ROE_sequential_tot_num . _Constraint_stat_list.ROE_medium_range_tot_num . _Constraint_stat_list.ROE_long_range_tot_num . _Constraint_stat_list.ROE_unambig_intramol_tot_num . _Constraint_stat_list.ROE_unambig_intermol_tot_num . _Constraint_stat_list.ROE_ambig_intramol_tot_num . _Constraint_stat_list.ROE_ambig_intermol_tot_num . _Constraint_stat_list.ROE_other_tot_num . _Constraint_stat_list.RDC_HH_tot_num . _Constraint_stat_list.RDC_HNC_tot_num . _Constraint_stat_list.RDC_NH_tot_num . _Constraint_stat_list.RDC_CC_tot_num . _Constraint_stat_list.RDC_CN_i_1_tot_num . _Constraint_stat_list.RDC_CAHA_tot_num . _Constraint_stat_list.RDC_HNHA_tot_num . _Constraint_stat_list.RDC_HNHA_i_1_tot_num . _Constraint_stat_list.RDC_CAC_tot_num . _Constraint_stat_list.RDC_CAN_tot_num . _Constraint_stat_list.RDC_intraresidue_tot_num . _Constraint_stat_list.RDC_sequential_tot_num . _Constraint_stat_list.RDC_medium_range_tot_num . _Constraint_stat_list.RDC_long_range_tot_num . _Constraint_stat_list.RDC_other_tot_num . _Constraint_stat_list.RDC_unambig_intramol_tot_num . _Constraint_stat_list.RDC_unambig_intermol_tot_num . _Constraint_stat_list.RDC_ambig_intramol_tot_num . _Constraint_stat_list.RDC_ambig_intermol_tot_num . _Constraint_stat_list.RDC_intermol_tot_num . _Constraint_stat_list.Protein_phi_angle_tot_num . _Constraint_stat_list.Protein_psi_angle_tot_num . _Constraint_stat_list.Protein_chi_one_angle_tot_num . _Constraint_stat_list.Protein_other_angle_tot_num . _Constraint_stat_list.Protein_ambig_dihedral_tot_num . _Constraint_stat_list.Protein_other_tot_num . _Constraint_stat_list.NA_alpha_angle_tot_num . _Constraint_stat_list.NA_beta_angle_tot_num . _Constraint_stat_list.NA_gamma_angle_tot_num . _Constraint_stat_list.NA_delta_angle_tot_num . _Constraint_stat_list.NA_epsilon_angle_tot_num . _Constraint_stat_list.NA_chi_angle_tot_num . _Constraint_stat_list.NA_sugar_pucker_tot_num . _Constraint_stat_list.NA_other_angle_tot_num . _Constraint_stat_list.NA_amb_dihedral_angle_tot_num . _Constraint_stat_list.NA_other_tot_num . _Constraint_stat_list.H_bonds_constrained_tot_num . _Constraint_stat_list.Constr_def_H_bonds_tot_num . _Constraint_stat_list.SS_bonds_constrained_tot_num . _Constraint_stat_list.Constr_def_SS_bonds_tot_num . _Constraint_stat_list.Derived_coupling_const_tot_num . _Constraint_stat_list.Derived_CACB_chem_shift_tot_num . _Constraint_stat_list.Derived_1H_chem_shifts_tot_num . _Constraint_stat_list.Derived_photo_cidnps_tot_num . _Constraint_stat_list.Derived_paramag_relax_tot_num . _Constraint_stat_list.Assumed_distances_tot_num . _Constraint_stat_list.Assumed_angles_tot_num . _Constraint_stat_list.Constraints_per_residue_avg . _Constraint_stat_list.Constr_violations_per_residue_avg . _Constraint_stat_list.Dist_constr_violat_stat_calc_method . loop_ _Constraint_stat_list_ens.Constraint_stats_not_available _Constraint_stat_list_ens.Dist_constraint_violation_max _Constraint_stat_list_ens.Upper_dist_constr_violat_max _Constraint_stat_list_ens.Lower_dist_constr_violat_max _Constraint_stat_list_ens.Dist_constraint_violation_avg _Constraint_stat_list_ens.All_dist_rmsd _Constraint_stat_list_ens.All_dist_rmsd_err _Constraint_stat_list_ens.Intraresidue_dist_rmsd _Constraint_stat_list_ens.Intraresidue_dist_rmsd_err _Constraint_stat_list_ens.Sequential_dist_rmsd _Constraint_stat_list_ens.Sequential_dist_rmsd_err _Constraint_stat_list_ens.Short_range_dist_rmsd _Constraint_stat_list_ens.Short_range_dist_rmsd_err _Constraint_stat_list_ens.Long_range_dist_rmsd _Constraint_stat_list_ens.Long_range_dist_rmsd_err _Constraint_stat_list_ens.Unamb_intermol_dist_rmsd _Constraint_stat_list_ens.Unamb_intermol_dist_rmsd_err _Constraint_stat_list_ens.Amb_intermol_dist_rmsd _Constraint_stat_list_ens.Amb_intermol_dist_rmsd_err _Constraint_stat_list_ens.Amb_intramol_dist_rmsd _Constraint_stat_list_ens.Amb_intramol_dist_rmsd_err _Constraint_stat_list_ens.Hydrogen_bond_rmsd _Constraint_stat_list_ens.Hydrogen_bond_rmsd_err _Constraint_stat_list_ens.Dihedral_const_stat_calc_meth _Constraint_stat_list_ens.Dihedral_const_violat_max _Constraint_stat_list_ens.Dihedral_const_violat_avg _Constraint_stat_list_ens.Dihedral_angle_rmsd _Constraint_stat_list_ens.Dihedral_angle_rmsd_err _Constraint_stat_list_ens.Dipolar_1H_1H_rmsd _Constraint_stat_list_ens.Dipolar_1H_1H_rmsd_err _Constraint_stat_list_ens.Dipolar_1H_15N_rmsd _Constraint_stat_list_ens.Dipolar_1H_15N_rmsd_err _Constraint_stat_list_ens.Dipolar_1H_13C_rmsd _Constraint_stat_list_ens.Dipolar_1H_13C_rmsd_err _Constraint_stat_list_ens.Dipolar_13C_13C_rmsd _Constraint_stat_list_ens.Dipolar_13C_13C_rmsd_err _Constraint_stat_list_ens.Entry_ID _Constraint_stat_list_ens.Constraint_stat_list_ID no . 1.26 . . 0.18 0.23 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 20110 1 stop_ loop_ _Constraint_file.ID _Constraint_file.Constraint_filename _Constraint_file.Software_ID _Constraint_file.Software_label _Constraint_file.Software_name _Constraint_file.Block_ID _Constraint_file.Constraint_type _Constraint_file.Constraint_subtype _Constraint_file.Constraint_subsubtype _Constraint_file.Constraint_number _Constraint_file.Entry_ID _Constraint_file.Constraint_stat_list_ID . VPgpU.upl 2 $NOAH . . distance NOE . 284 20110 1 stop_ save_