data_30748 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 30748 _Entry.Title ; Solution structure of vicilin-buried peptide-10 from cucumber ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2020-04-29 _Entry.Accession_date 2020-04-29 _Entry.Last_release_date 2020-05-26 _Entry.Original_release_date 2020-05-26 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.6.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype 'SOLUTION NMR' _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 C. Payne C. D. . . 30748 2 K. Rosengren K. J. . . 30748 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'PLANT PROTEIN' . 30748 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 30748 spectral_peak_list 1 30748 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 81 30748 '1H chemical shifts' 225 30748 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2020-10-19 . original BMRB . 30748 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 6WQJ 'BMRB Entry Tracking System' 30748 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 30748 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 32997497 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Defining the Familial Fold of the Vicilin-Buried Peptide Family ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Nat. Prod.' _Citation.Journal_name_full 'Journal of natural products' _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN 1520-6025 _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 . _Citation.Page_last . _Citation.Year 2020 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Colton Payne C. D. . . 30748 1 2 Grishma Vadlamani G. . . . 30748 1 3 Mark Fisher M. F. . . 30748 1 4 Jingjing Zhang J. . . . 30748 1 5 Richard Clark R. J. . . 30748 1 6 Joshua Mylne J. S. . . 30748 1 7 'K Johan' Rosengren K. J. . . 30748 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 30748 _Assembly.ID 1 _Assembly.Name 'Vicilin-buried peptide-10' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 unit_1 1 $entity_1 A A yes . . . . . . 30748 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_asym_ID_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_asym_ID_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 disulfide single . 1 . 1 CYS 7 7 SG . 1 . 1 CYS 29 29 SG . . . . . . . . . . . . 30748 1 2 disulfide single . 1 . 1 CYS 11 11 SG . 1 . 1 CYS 25 25 SG . . . . . . . . . . . . 30748 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 30748 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; XKETEICRQWCQVMKPQGGE EQRRCQQECEERLRD ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer yes _Entity.Nstd_chirality . _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 35 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method syn _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 4328.845 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . 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 . PCA . 30748 1 2 . LYS . 30748 1 3 . GLU . 30748 1 4 . THR . 30748 1 5 . GLU . 30748 1 6 . ILE . 30748 1 7 . CYS . 30748 1 8 . ARG . 30748 1 9 . GLN . 30748 1 10 . TRP . 30748 1 11 . CYS . 30748 1 12 . GLN . 30748 1 13 . VAL . 30748 1 14 . MET . 30748 1 15 . LYS . 30748 1 16 . PRO . 30748 1 17 . GLN . 30748 1 18 . GLY . 30748 1 19 . GLY . 30748 1 20 . GLU . 30748 1 21 . GLU . 30748 1 22 . GLN . 30748 1 23 . ARG . 30748 1 24 . ARG . 30748 1 25 . CYS . 30748 1 26 . GLN . 30748 1 27 . GLN . 30748 1 28 . GLU . 30748 1 29 . CYS . 30748 1 30 . GLU . 30748 1 31 . GLU . 30748 1 32 . ARG . 30748 1 33 . LEU . 30748 1 34 . ARG . 30748 1 35 . ASP . 30748 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 . PCA 1 1 30748 1 . LYS 2 2 30748 1 . GLU 3 3 30748 1 . THR 4 4 30748 1 . GLU 5 5 30748 1 . ILE 6 6 30748 1 . CYS 7 7 30748 1 . ARG 8 8 30748 1 . GLN 9 9 30748 1 . TRP 10 10 30748 1 . CYS 11 11 30748 1 . GLN 12 12 30748 1 . VAL 13 13 30748 1 . MET 14 14 30748 1 . LYS 15 15 30748 1 . PRO 16 16 30748 1 . GLN 17 17 30748 1 . GLY 18 18 30748 1 . GLY 19 19 30748 1 . GLU 20 20 30748 1 . GLU 21 21 30748 1 . GLN 22 22 30748 1 . ARG 23 23 30748 1 . ARG 24 24 30748 1 . CYS 25 25 30748 1 . GLN 26 26 30748 1 . GLN 27 27 30748 1 . GLU 28 28 30748 1 . CYS 29 29 30748 1 . GLU 30 30 30748 1 . GLU 31 31 30748 1 . ARG 32 32 30748 1 . LEU 33 33 30748 1 . ARG 34 34 30748 1 . ASP 35 35 30748 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 30748 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity_1 . 3659 organism . 'Cucumis sativus' Cucumber . . Eukaryota Viridiplantae Cucumis sativus . . . . . . . . . . . . . 30748 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 30748 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'chemical synthesis' . . . . . . . . . . . . . . . . 30748 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_PCA _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_PCA _Chem_comp.Entry_ID 30748 _Chem_comp.ID PCA _Chem_comp.Provenance PDB _Chem_comp.Name 'PYROGLUTAMIC ACID' _Chem_comp.Type 'L-PEPTIDE LINKING' _Chem_comp.BMRB_code PCA _Chem_comp.PDB_code PCA _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2019-11-14 _Chem_comp.Modified_date 2019-11-14 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces PCC _Chem_comp.One_letter_code Q _Chem_comp.Three_letter_code PCA _Chem_comp.Number_atoms_all 16 _Chem_comp.Number_atoms_nh 9 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)/t3-/m0/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 GLN _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 'C5 H7 N O3' _Chem_comp.Formula_weight 129.114 _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 RCSB _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 C1CC(=O)NC1C(=O)O SMILES 'OpenEye OEToolkits' 1.5.0 30748 PCA C1CC(=O)N[C@@H]1C(=O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 30748 PCA InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)/t3-/m0/s1 InChI InChI 1.03 30748 PCA O=C(O)C1NC(=O)CC1 SMILES ACDLabs 10.04 30748 PCA OC(=O)[C@@H]1CCC(=O)N1 SMILES_CANONICAL CACTVS 3.341 30748 PCA OC(=O)[CH]1CCC(=O)N1 SMILES CACTVS 3.341 30748 PCA ODHCTXKNWHHXJC-VKHMYHEASA-N InChIKey InChI 1.03 30748 PCA 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)-5-oxopyrrolidine-2-carboxylic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 30748 PCA 5-oxo-L-proline 'SYSTEMATIC NAME' ACDLabs 10.04 30748 PCA 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 N N N N . N . . N 0 . . . 1 no no . . . . 38.821 . 57.719 . 67.990 . 0.713 0.531 -0.633 1 . 30748 PCA CA CA CA CA . C . . S 0 . . . 1 no no . . . . 38.455 . 58.883 . 67.183 . -0.328 0.539 0.400 2 . 30748 PCA CB CB CB CB . C . . N 0 . . . 1 no no . . . . 37.375 . 59.639 . 67.947 . -1.455 -0.368 -0.140 3 . 30748 PCA CG CG CG CG . C . . N 0 . . . 1 no no . . . . 37.746 . 59.312 . 69.375 . -1.232 -0.272 -1.667 4 . 30748 PCA CD CD CD CD . C . . N 0 . . . 1 no no . . . . 38.398 . 57.930 . 69.250 . 0.231 0.082 -1.807 5 . 30748 PCA OE OE OE OE . O . . N 0 . . . 1 no no . . . . 38.575 . 57.133 . 70.197 . 0.876 -0.019 -2.829 6 . 30748 PCA C C C C . C . . N 0 . . . 1 no no . . . . 39.640 . 59.813 . 66.967 . 0.214 -0.015 1.691 7 . 30748 PCA O O O O . O . . N 0 . . . 1 no no . . . . 40.560 . 59.863 . 67.790 . 1.122 -0.812 1.672 8 . 30748 PCA OXT OXT OXT OXT . O . . N 0 . . . 1 no yes . . . . 39.626 . 60.540 . 65.853 . -0.311 0.374 2.863 9 . 30748 PCA H H H HN . H . . N 0 . . . 1 no no . . . . 39.309 . 56.868 . 67.709 . 1.631 0.810 -0.489 10 . 30748 PCA HA HA HA HA . H . . N 0 . . . 1 no no . . . . 38.103 . 58.540 . 66.181 . -0.700 1.552 0.552 11 . 30748 PCA HB2 HB2 HB2 1HB . H . . N 0 . . . 1 no no . . . . 37.293 . 60.725 . 67.710 . -1.331 -1.393 0.208 12 . 30748 PCA HB3 HB3 HB3 2HB . H . . N 0 . . . 1 no no . . . . 36.325 . 59.396 . 67.657 . -2.435 0.019 0.136 13 . 30748 PCA HG2 HG2 HG2 1HG . H . . N 0 . . . 1 no no . . . . 38.375 . 60.080 . 69.881 . -1.439 -1.230 -2.144 14 . 30748 PCA HG3 HG3 HG3 2HG . H . . N 0 . . . 1 no no . . . . 36.900 . 59.365 . 70.100 . -1.857 0.511 -2.095 15 . 30748 PCA HXT HXT HXT HXT . H . . N 0 . . . 1 no yes . . . . 40.365 . 61.120 . 65.718 . 0.036 0.018 3.692 16 . 30748 PCA 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 no N 1 . 30748 PCA 2 . SING N CD no N 2 . 30748 PCA 3 . SING N H no N 3 . 30748 PCA 4 . SING CA CB no N 4 . 30748 PCA 5 . SING CA C no N 5 . 30748 PCA 6 . SING CA HA no N 6 . 30748 PCA 7 . SING CB CG no N 7 . 30748 PCA 8 . SING CB HB2 no N 8 . 30748 PCA 9 . SING CB HB3 no N 9 . 30748 PCA 10 . SING CG CD no N 10 . 30748 PCA 11 . SING CG HG2 no N 11 . 30748 PCA 12 . SING CG HG3 no N 12 . 30748 PCA 13 . DOUB CD OE no N 13 . 30748 PCA 14 . DOUB C O no N 14 . 30748 PCA 15 . SING C OXT no N 15 . 30748 PCA 16 . SING OXT HXT no N 16 . 30748 PCA stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 30748 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '1.5 mg/mL VBP-10, 90% H2O/10% D2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 VBP-10 'natural abundance' . . 1 $entity_1 . . 1.5 . . mg/mL . . . . 30748 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 30748 _Sample.ID 2 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '1.5 mg/mL VBP-10, 100% D2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '100% 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 VBP-10 'natural abundance' . . 1 $entity_1 . . 1.5 . . mg/mL . . . . 30748 2 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 30748 _Sample_condition_list.ID 1 _Sample_condition_list.Name . _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 . mM 30748 1 pH 3.5 0.2 pH 30748 1 pressure 1 . atm 30748 1 temperature 298 . K 30748 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 30748 _Sample_condition_list.ID 2 _Sample_condition_list.Name . _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 . mM 30748 2 pH 3.5 0.3 pH 30748 2 pressure 1 . atm 30748 2 temperature 298 . K 30748 2 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 30748 _Software.ID 1 _Software.Type . _Software.Name TopSpin _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 30748 1 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . processing 30748 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 30748 _Software.ID 2 _Software.Type . _Software.Name CARA _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Keller and Wuthrich' . . 30748 2 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'chemical shift assignment' 30748 2 . 'peak picking' 30748 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 30748 _Software.ID 3 _Software.Type . _Software.Name CYANA _Software.Version 3.97 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 30748 3 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'structure calculation' 30748 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 30748 _Software.ID 4 _Software.Type . _Software.Name CNS _Software.Version 1.2 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Brunger, Adams, Clore, Gros, Nilges and Read' . . 30748 4 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . refinement 30748 4 . 'structure calculation' 30748 4 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 30748 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details 'Equipped with a cryoprobe.' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 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 30748 _NMR_spectrometer_list.ID 1 _NMR_spectrometer_list.Name . loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 NMR_spectrometer_1 Bruker 'AVANCE III' . 700 . . . 30748 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 30748 _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 TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30748 1 2 '2D NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30748 1 3 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30748 1 4 '2D NOESY' no . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30748 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_1 _Chem_shift_reference.Entry_ID 30748 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name . _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 water protons . . . . ppm 4.769 internal indirect 0.25144953 . . . . . 30748 1 H 1 water protons . . . . ppm 4.769 internal direct 1.0 . . . . . 30748 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 30748 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D TOCSY' . . . 30748 1 2 '2D NOESY' . . . 30748 1 3 '2D 1H-13C HSQC' . . . 30748 1 4 '2D NOESY' . . . 30748 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 1 1 PCA H H 1 7.992 0.003 . . . . . . A 1 PCA H . 30748 1 2 . 1 . 1 1 1 PCA CA C 13 59.366 0.000 . . . . . . A 1 PCA CA . 30748 1 3 . 1 . 1 1 1 PCA HA H 1 4.452 0.000 . . . . . . A 1 PCA HA . 30748 1 4 . 1 . 1 1 1 PCA HB2 H 1 2.114 0.009 . . . . . . A 1 PCA HB2 . 30748 1 5 . 1 . 1 1 1 PCA HB3 H 1 2.114 0.009 . . . . . . A 1 PCA HB3 . 30748 1 6 . 1 . 1 1 1 PCA HG2 H 1 2.571 0.000 . . . . . . A 1 PCA HG2 . 30748 1 7 . 1 . 1 1 1 PCA HG3 H 1 2.438 0.001 . . . . . . A 1 PCA HG3 . 30748 1 8 . 1 . 1 2 2 LYS H H 1 8.628 0.000 . . . . . . A 2 LYS H . 30748 1 9 . 1 . 1 2 2 LYS HA H 1 4.294 0.001 . . . . . . A 2 LYS HA . 30748 1 10 . 1 . 1 2 2 LYS HB2 H 1 1.889 0.009 . . . . . . A 2 LYS HB2 . 30748 1 11 . 1 . 1 2 2 LYS HB3 H 1 1.846 0.008 . . . . . . A 2 LYS HB3 . 30748 1 12 . 1 . 1 2 2 LYS HG2 H 1 1.478 0.010 . . . . . . A 2 LYS HG2 . 30748 1 13 . 1 . 1 2 2 LYS HG3 H 1 1.432 0.000 . . . . . . A 2 LYS HG3 . 30748 1 14 . 1 . 1 2 2 LYS CA C 13 56.082 0.000 . . . . . . A 2 LYS CA . 30748 1 15 . 1 . 1 2 2 LYS CB C 13 32.552 0.000 . . . . . . A 2 LYS CB . 30748 1 16 . 1 . 1 2 2 LYS CG C 13 24.775 0.000 . . . . . . A 2 LYS CG . 30748 1 17 . 1 . 1 3 3 GLU H H 1 9.010 0.004 . . . . . . A 3 GLU H . 30748 1 18 . 1 . 1 3 3 GLU HA H 1 4.175 0.004 . . . . . . A 3 GLU HA . 30748 1 19 . 1 . 1 3 3 GLU HB2 H 1 2.096 0.006 . . . . . . A 3 GLU HB2 . 30748 1 20 . 1 . 1 3 3 GLU HB3 H 1 2.055 0.005 . . . . . . A 3 GLU HB3 . 30748 1 21 . 1 . 1 3 3 GLU HG2 H 1 2.424 0.008 . . . . . . A 3 GLU HG2 . 30748 1 22 . 1 . 1 3 3 GLU HG3 H 1 2.424 0.008 . . . . . . A 3 GLU HG3 . 30748 1 23 . 1 . 1 3 3 GLU CA C 13 57.579 0.000 . . . . . . A 3 GLU CA . 30748 1 24 . 1 . 1 3 3 GLU CB C 13 27.993 0.000 . . . . . . A 3 GLU CB . 30748 1 25 . 1 . 1 3 3 GLU CG C 13 33.918 0.000 . . . . . . A 3 GLU CG . 30748 1 26 . 1 . 1 4 4 THR H H 1 7.913 0.001 . . . . . . A 4 THR H . 30748 1 27 . 1 . 1 4 4 THR HA H 1 3.998 0.000 . . . . . . A 4 THR HA . 30748 1 28 . 1 . 1 4 4 THR HB H 1 4.167 0.000 . . . . . . A 4 THR HB . 30748 1 29 . 1 . 1 4 4 THR HG21 H 1 1.204 0.000 . . . . . . A 4 THR HG21 . 30748 1 30 . 1 . 1 4 4 THR HG22 H 1 1.204 0.000 . . . . . . A 4 THR HG22 . 30748 1 31 . 1 . 1 4 4 THR HG23 H 1 1.204 0.000 . . . . . . A 4 THR HG23 . 30748 1 32 . 1 . 1 4 4 THR CA C 13 64.427 0.000 . . . . . . A 4 THR CA . 30748 1 33 . 1 . 1 4 4 THR CB C 13 45.219 23.538 . . . . . . A 4 THR CB . 30748 1 34 . 1 . 1 5 5 GLU H H 1 7.990 0.000 . . . . . . A 5 GLU H . 30748 1 35 . 1 . 1 5 5 GLU HA H 1 4.217 0.000 . . . . . . A 5 GLU HA . 30748 1 36 . 1 . 1 5 5 GLU HB2 H 1 2.123 0.003 . . . . . . A 5 GLU HB2 . 30748 1 37 . 1 . 1 5 5 GLU HB3 H 1 2.123 0.003 . . . . . . A 5 GLU HB3 . 30748 1 38 . 1 . 1 5 5 GLU HG2 H 1 2.399 0.008 . . . . . . A 5 GLU HG2 . 30748 1 39 . 1 . 1 5 5 GLU HG3 H 1 2.399 0.008 . . . . . . A 5 GLU HG3 . 30748 1 40 . 1 . 1 5 5 GLU CA C 13 56.702 0.000 . . . . . . A 5 GLU CA . 30748 1 41 . 1 . 1 5 5 GLU CB C 13 29.293 0.000 . . . . . . A 5 GLU CB . 30748 1 42 . 1 . 1 5 5 GLU CG C 13 33.726 0.000 . . . . . . A 5 GLU CG . 30748 1 43 . 1 . 1 6 6 ILE H H 1 8.041 0.001 . . . . . . A 6 ILE H . 30748 1 44 . 1 . 1 6 6 ILE HA H 1 3.853 0.000 . . . . . . A 6 ILE HA . 30748 1 45 . 1 . 1 6 6 ILE HB H 1 1.798 0.000 . . . . . . A 6 ILE HB . 30748 1 46 . 1 . 1 6 6 ILE HG12 H 1 1.571 0.000 . . . . . . A 6 ILE HG12 . 30748 1 47 . 1 . 1 6 6 ILE HG13 H 1 1.141 0.000 . . . . . . A 6 ILE HG13 . 30748 1 48 . 1 . 1 6 6 ILE HG21 H 1 0.793 0.015 . . . . . . A 6 ILE HG21 . 30748 1 49 . 1 . 1 6 6 ILE HG22 H 1 0.793 0.015 . . . . . . A 6 ILE HG22 . 30748 1 50 . 1 . 1 6 6 ILE HG23 H 1 0.793 0.015 . . . . . . A 6 ILE HG23 . 30748 1 51 . 1 . 1 6 6 ILE HD11 H 1 0.813 0.004 . . . . . . A 6 ILE HD11 . 30748 1 52 . 1 . 1 6 6 ILE HD12 H 1 0.813 0.004 . . . . . . A 6 ILE HD12 . 30748 1 53 . 1 . 1 6 6 ILE HD13 H 1 0.813 0.004 . . . . . . A 6 ILE HD13 . 30748 1 54 . 1 . 1 6 6 ILE CA C 13 64.106 0.000 . . . . . . A 6 ILE CA . 30748 1 55 . 1 . 1 6 6 ILE CB C 13 37.914 0.000 . . . . . . A 6 ILE CB . 30748 1 56 . 1 . 1 7 7 CYS H H 1 8.101 0.000 . . . . . . A 7 CYS H . 30748 1 57 . 1 . 1 7 7 CYS HA H 1 4.708 0.000 . . . . . . A 7 CYS HA . 30748 1 58 . 1 . 1 7 7 CYS HB2 H 1 3.166 0.006 . . . . . . A 7 CYS HB2 . 30748 1 59 . 1 . 1 7 7 CYS HB3 H 1 2.949 0.000 . . . . . . A 7 CYS HB3 . 30748 1 60 . 1 . 1 7 7 CYS CA C 13 52.862 0.000 . . . . . . A 7 CYS CA . 30748 1 61 . 1 . 1 7 7 CYS CB C 13 41.698 0.000 . . . . . . A 7 CYS CB . 30748 1 62 . 1 . 1 8 8 ARG H H 1 8.399 0.003 . . . . . . A 8 ARG H . 30748 1 63 . 1 . 1 8 8 ARG HA H 1 3.975 0.000 . . . . . . A 8 ARG HA . 30748 1 64 . 1 . 1 8 8 ARG HB2 H 1 1.948 0.000 . . . . . . A 8 ARG HB2 . 30748 1 65 . 1 . 1 8 8 ARG HB3 H 1 1.948 0.000 . . . . . . A 8 ARG HB3 . 30748 1 66 . 1 . 1 8 8 ARG HG2 H 1 1.692 0.001 . . . . . . A 8 ARG HG2 . 30748 1 67 . 1 . 1 8 8 ARG HG3 H 1 1.493 0.000 . . . . . . A 8 ARG HG3 . 30748 1 68 . 1 . 1 8 8 ARG HD2 H 1 3.242 0.000 . . . . . . A 8 ARG HD2 . 30748 1 69 . 1 . 1 8 8 ARG HD3 H 1 3.178 0.006 . . . . . . A 8 ARG HD3 . 30748 1 70 . 1 . 1 8 8 ARG HE H 1 7.485 0.003 . . . . . . A 8 ARG HE . 30748 1 71 . 1 . 1 8 8 ARG CA C 13 58.422 0.000 . . . . . . A 8 ARG CA . 30748 1 72 . 1 . 1 8 8 ARG CB C 13 29.711 0.000 . . . . . . A 8 ARG CB . 30748 1 73 . 1 . 1 8 8 ARG CG C 13 27.198 0.000 . . . . . . A 8 ARG CG . 30748 1 74 . 1 . 1 9 9 GLN H H 1 8.011 0.000 . . . . . . A 9 GLN H . 30748 1 75 . 1 . 1 9 9 GLN HA H 1 4.071 0.006 . . . . . . A 9 GLN HA . 30748 1 76 . 1 . 1 9 9 GLN HB2 H 1 2.213 0.014 . . . . . . A 9 GLN HB2 . 30748 1 77 . 1 . 1 9 9 GLN HB3 H 1 2.213 0.014 . . . . . . A 9 GLN HB3 . 30748 1 78 . 1 . 1 9 9 GLN HG2 H 1 2.549 0.010 . . . . . . A 9 GLN HG2 . 30748 1 79 . 1 . 1 9 9 GLN HG3 H 1 2.420 0.002 . . . . . . A 9 GLN HG3 . 30748 1 80 . 1 . 1 9 9 GLN HE21 H 1 7.407 0.000 . . . . . . A 9 GLN HE21 . 30748 1 81 . 1 . 1 9 9 GLN HE22 H 1 6.797 0.002 . . . . . . A 9 GLN HE22 . 30748 1 82 . 1 . 1 9 9 GLN CA C 13 58.732 0.000 . . . . . . A 9 GLN CA . 30748 1 83 . 1 . 1 9 9 GLN CB C 13 28.435 0.000 . . . . . . A 9 GLN CB . 30748 1 84 . 1 . 1 9 9 GLN CG C 13 33.163 0.000 . . . . . . A 9 GLN CG . 30748 1 85 . 1 . 1 10 10 TRP H H 1 8.517 0.000 . . . . . . A 10 TRP H . 30748 1 86 . 1 . 1 10 10 TRP HA H 1 4.354 0.000 . . . . . . A 10 TRP HA . 30748 1 87 . 1 . 1 10 10 TRP HB2 H 1 3.487 0.000 . . . . . . A 10 TRP HB2 . 30748 1 88 . 1 . 1 10 10 TRP HB3 H 1 3.431 0.000 . . . . . . A 10 TRP HB3 . 30748 1 89 . 1 . 1 10 10 TRP HD1 H 1 7.269 0.001 . . . . . . A 10 TRP HD1 . 30748 1 90 . 1 . 1 10 10 TRP HE3 H 1 7.664 0.000 . . . . . . A 10 TRP HE3 . 30748 1 91 . 1 . 1 10 10 TRP CA C 13 56.117 0.000 . . . . . . A 10 TRP CA . 30748 1 92 . 1 . 1 10 10 TRP CB C 13 29.521 0.000 . . . . . . A 10 TRP CB . 30748 1 93 . 1 . 1 11 11 CYS H H 1 8.632 0.002 . . . . . . A 11 CYS H . 30748 1 94 . 1 . 1 11 11 CYS HA H 1 4.247 0.007 . . . . . . A 11 CYS HA . 30748 1 95 . 1 . 1 11 11 CYS HB2 H 1 3.276 0.000 . . . . . . A 11 CYS HB2 . 30748 1 96 . 1 . 1 11 11 CYS HB3 H 1 2.981 0.000 . . . . . . A 11 CYS HB3 . 30748 1 97 . 1 . 1 11 11 CYS CA C 13 55.515 0.000 . . . . . . A 11 CYS CA . 30748 1 98 . 1 . 1 11 11 CYS CB C 13 41.736 0.000 . . . . . . A 11 CYS CB . 30748 1 99 . 1 . 1 12 12 GLN H H 1 8.044 0.001 . . . . . . A 12 GLN H . 30748 1 100 . 1 . 1 12 12 GLN HA H 1 4.030 0.002 . . . . . . A 12 GLN HA . 30748 1 101 . 1 . 1 12 12 GLN HB2 H 1 2.258 0.003 . . . . . . A 12 GLN HB2 . 30748 1 102 . 1 . 1 12 12 GLN HB3 H 1 2.113 0.007 . . . . . . A 12 GLN HB3 . 30748 1 103 . 1 . 1 12 12 GLN HG2 H 1 2.461 0.001 . . . . . . A 12 GLN HG2 . 30748 1 104 . 1 . 1 12 12 GLN HG3 H 1 2.373 0.004 . . . . . . A 12 GLN HG3 . 30748 1 105 . 1 . 1 12 12 GLN CA C 13 58.388 0.000 . . . . . . A 12 GLN CA . 30748 1 106 . 1 . 1 12 12 GLN CB C 13 28.058 0.000 . . . . . . A 12 GLN CB . 30748 1 107 . 1 . 1 12 12 GLN CG C 13 34.579 0.000 . . . . . . A 12 GLN CG . 30748 1 108 . 1 . 1 13 13 VAL H H 1 7.249 0.000 . . . . . . A 13 VAL H . 30748 1 109 . 1 . 1 13 13 VAL HA H 1 3.877 0.000 . . . . . . A 13 VAL HA . 30748 1 110 . 1 . 1 13 13 VAL HB H 1 2.028 0.000 . . . . . . A 13 VAL HB . 30748 1 111 . 1 . 1 13 13 VAL HG21 H 1 0.827 0.000 . . . . . . A 13 VAL HG21 . 30748 1 112 . 1 . 1 13 13 VAL HG22 H 1 0.827 0.000 . . . . . . A 13 VAL HG22 . 30748 1 113 . 1 . 1 13 13 VAL HG23 H 1 0.827 0.000 . . . . . . A 13 VAL HG23 . 30748 1 114 . 1 . 1 13 13 VAL CA C 13 64.003 0.000 . . . . . . A 13 VAL CA . 30748 1 115 . 1 . 1 13 13 VAL CB C 13 32.053 0.000 . . . . . . A 13 VAL CB . 30748 1 116 . 1 . 1 14 14 MET H H 1 7.909 0.000 . . . . . . A 14 MET H . 30748 1 117 . 1 . 1 14 14 MET HA H 1 4.254 0.000 . . . . . . A 14 MET HA . 30748 1 118 . 1 . 1 14 14 MET HB2 H 1 1.627 0.003 . . . . . . A 14 MET HB2 . 30748 1 119 . 1 . 1 14 14 MET HB3 H 1 1.593 0.000 . . . . . . A 14 MET HB3 . 30748 1 120 . 1 . 1 14 14 MET HG2 H 1 2.268 0.000 . . . . . . A 14 MET HG2 . 30748 1 121 . 1 . 1 14 14 MET HG3 H 1 2.268 0.000 . . . . . . A 14 MET HG3 . 30748 1 122 . 1 . 1 14 14 MET CA C 13 58.762 0.000 . . . . . . A 14 MET CA . 30748 1 123 . 1 . 1 14 14 MET CG C 13 34.824 0.000 . . . . . . A 14 MET CG . 30748 1 124 . 1 . 1 15 15 LYS H H 1 7.882 0.000 . . . . . . A 15 LYS H . 30748 1 125 . 1 . 1 15 15 LYS HA H 1 4.883 0.000 . . . . . . A 15 LYS HA . 30748 1 126 . 1 . 1 15 15 LYS HB2 H 1 1.908 0.004 . . . . . . A 15 LYS HB2 . 30748 1 127 . 1 . 1 15 15 LYS HB3 H 1 1.490 0.000 . . . . . . A 15 LYS HB3 . 30748 1 128 . 1 . 1 15 15 LYS HG2 H 1 1.329 0.000 . . . . . . A 15 LYS HG2 . 30748 1 129 . 1 . 1 15 15 LYS HG3 H 1 1.218 0.000 . . . . . . A 15 LYS HG3 . 30748 1 130 . 1 . 1 15 15 LYS CA C 13 52.466 0.000 . . . . . . A 15 LYS CA . 30748 1 131 . 1 . 1 15 15 LYS CB C 13 31.621 0.000 . . . . . . A 15 LYS CB . 30748 1 132 . 1 . 1 15 15 LYS CG C 13 24.168 0.000 . . . . . . A 15 LYS CG . 30748 1 133 . 1 . 1 16 16 PRO HA H 1 4.448 0.000 . . . . . . A 16 PRO HA . 30748 1 134 . 1 . 1 16 16 PRO HB2 H 1 2.338 0.000 . . . . . . A 16 PRO HB2 . 30748 1 135 . 1 . 1 16 16 PRO HB3 H 1 1.941 0.000 . . . . . . A 16 PRO HB3 . 30748 1 136 . 1 . 1 16 16 PRO HG2 H 1 1.991 0.000 . . . . . . A 16 PRO HG2 . 30748 1 137 . 1 . 1 16 16 PRO HG3 H 1 1.991 0.000 . . . . . . A 16 PRO HG3 . 30748 1 138 . 1 . 1 16 16 PRO HD2 H 1 3.597 0.000 . . . . . . A 16 PRO HD2 . 30748 1 139 . 1 . 1 16 16 PRO HD3 H 1 3.487 0.000 . . . . . . A 16 PRO HD3 . 30748 1 140 . 1 . 1 16 16 PRO CA C 13 63.840 0.000 . . . . . . A 16 PRO CA . 30748 1 141 . 1 . 1 16 16 PRO CB C 13 31.793 0.000 . . . . . . A 16 PRO CB . 30748 1 142 . 1 . 1 16 16 PRO CG C 13 27.167 0.000 . . . . . . A 16 PRO CG . 30748 1 143 . 1 . 1 17 17 GLN H H 1 9.086 0.000 . . . . . . A 17 GLN H . 30748 1 144 . 1 . 1 17 17 GLN HA H 1 4.264 0.000 . . . . . . A 17 GLN HA . 30748 1 145 . 1 . 1 17 17 GLN HB2 H 1 2.085 0.000 . . . . . . A 17 GLN HB2 . 30748 1 146 . 1 . 1 17 17 GLN HB3 H 1 2.085 0.000 . . . . . . A 17 GLN HB3 . 30748 1 147 . 1 . 1 17 17 GLN HG2 H 1 2.476 0.000 . . . . . . A 17 GLN HG2 . 30748 1 148 . 1 . 1 17 17 GLN HG3 H 1 2.412 0.000 . . . . . . A 17 GLN HG3 . 30748 1 149 . 1 . 1 17 17 GLN HE21 H 1 7.596 0.000 . . . . . . A 17 GLN HE21 . 30748 1 150 . 1 . 1 17 17 GLN HE22 H 1 6.889 0.005 . . . . . . A 17 GLN HE22 . 30748 1 151 . 1 . 1 17 17 GLN CA C 13 55.377 0.000 . . . . . . A 17 GLN CA . 30748 1 152 . 1 . 1 17 17 GLN CB C 13 27.130 0.000 . . . . . . A 17 GLN CB . 30748 1 153 . 1 . 1 17 17 GLN CG C 13 31.989 0.000 . . . . . . A 17 GLN CG . 30748 1 154 . 1 . 1 18 18 GLY H H 1 7.946 0.007 . . . . . . A 18 GLY H . 30748 1 155 . 1 . 1 18 18 GLY HA2 H 1 4.161 0.000 . . . . . . A 18 GLY HA2 . 30748 1 156 . 1 . 1 18 18 GLY HA3 H 1 3.784 0.000 . . . . . . A 18 GLY HA3 . 30748 1 157 . 1 . 1 18 18 GLY CA C 13 45.085 0.000 . . . . . . A 18 GLY CA . 30748 1 158 . 1 . 1 19 19 GLY H H 1 8.574 0.000 . . . . . . A 19 GLY H . 30748 1 159 . 1 . 1 19 19 GLY HA2 H 1 4.102 0.008 . . . . . . A 19 GLY HA2 . 30748 1 160 . 1 . 1 19 19 GLY HA3 H 1 3.900 0.000 . . . . . . A 19 GLY HA3 . 30748 1 161 . 1 . 1 19 19 GLY CA C 13 45.749 0.000 . . . . . . A 19 GLY CA . 30748 1 162 . 1 . 1 20 20 GLU H H 1 8.887 0.000 . . . . . . A 20 GLU H . 30748 1 163 . 1 . 1 20 20 GLU HA H 1 4.114 0.000 . . . . . . A 20 GLU HA . 30748 1 164 . 1 . 1 20 20 GLU HB2 H 1 2.122 0.000 . . . . . . A 20 GLU HB2 . 30748 1 165 . 1 . 1 20 20 GLU HB3 H 1 2.052 0.000 . . . . . . A 20 GLU HB3 . 30748 1 166 . 1 . 1 20 20 GLU HG2 H 1 2.411 0.003 . . . . . . A 20 GLU HG2 . 30748 1 167 . 1 . 1 20 20 GLU HG3 H 1 2.411 0.003 . . . . . . A 20 GLU HG3 . 30748 1 168 . 1 . 1 20 20 GLU CA C 13 58.268 0.000 . . . . . . A 20 GLU CA . 30748 1 169 . 1 . 1 20 20 GLU CB C 13 28.405 0.000 . . . . . . A 20 GLU CB . 30748 1 170 . 1 . 1 20 20 GLU CG C 13 33.709 0.000 . . . . . . A 20 GLU CG . 30748 1 171 . 1 . 1 21 21 GLU H H 1 8.915 0.000 . . . . . . A 21 GLU H . 30748 1 172 . 1 . 1 21 21 GLU HA H 1 4.060 0.006 . . . . . . A 21 GLU HA . 30748 1 173 . 1 . 1 21 21 GLU HB2 H 1 2.100 0.003 . . . . . . A 21 GLU HB2 . 30748 1 174 . 1 . 1 21 21 GLU HB3 H 1 1.970 0.000 . . . . . . A 21 GLU HB3 . 30748 1 175 . 1 . 1 21 21 GLU HG2 H 1 2.459 0.000 . . . . . . A 21 GLU HG2 . 30748 1 176 . 1 . 1 21 21 GLU HG3 H 1 2.404 0.008 . . . . . . A 21 GLU HG3 . 30748 1 177 . 1 . 1 21 21 GLU CA C 13 58.440 0.000 . . . . . . A 21 GLU CA . 30748 1 178 . 1 . 1 21 21 GLU CB C 13 27.938 0.000 . . . . . . A 21 GLU CB . 30748 1 179 . 1 . 1 22 22 GLN H H 1 8.106 0.000 . . . . . . A 22 GLN H . 30748 1 180 . 1 . 1 22 22 GLN HA H 1 4.055 0.005 . . . . . . A 22 GLN HA . 30748 1 181 . 1 . 1 22 22 GLN HB2 H 1 2.126 0.014 . . . . . . A 22 GLN HB2 . 30748 1 182 . 1 . 1 22 22 GLN HB3 H 1 2.126 0.014 . . . . . . A 22 GLN HB3 . 30748 1 183 . 1 . 1 22 22 GLN HG2 H 1 2.219 0.007 . . . . . . A 22 GLN HG2 . 30748 1 184 . 1 . 1 22 22 GLN HG3 H 1 2.219 0.007 . . . . . . A 22 GLN HG3 . 30748 1 185 . 1 . 1 22 22 GLN CA C 13 58.526 0.000 . . . . . . A 22 GLN CA . 30748 1 186 . 1 . 1 22 22 GLN CG C 13 34.077 0.000 . . . . . . A 22 GLN CG . 30748 1 187 . 1 . 1 23 23 ARG H H 1 7.962 0.000 . . . . . . A 23 ARG H . 30748 1 188 . 1 . 1 23 23 ARG HA H 1 4.075 0.000 . . . . . . A 23 ARG HA . 30748 1 189 . 1 . 1 23 23 ARG HB2 H 1 1.911 0.007 . . . . . . A 23 ARG HB2 . 30748 1 190 . 1 . 1 23 23 ARG HB3 H 1 1.911 0.007 . . . . . . A 23 ARG HB3 . 30748 1 191 . 1 . 1 23 23 ARG HG2 H 1 1.750 0.008 . . . . . . A 23 ARG HG2 . 30748 1 192 . 1 . 1 23 23 ARG HG3 H 1 1.586 0.000 . . . . . . A 23 ARG HG3 . 30748 1 193 . 1 . 1 23 23 ARG HD2 H 1 3.232 0.009 . . . . . . A 23 ARG HD2 . 30748 1 194 . 1 . 1 23 23 ARG HD3 H 1 3.232 0.009 . . . . . . A 23 ARG HD3 . 30748 1 195 . 1 . 1 23 23 ARG HE H 1 7.451 0.001 . . . . . . A 23 ARG HE . 30748 1 196 . 1 . 1 23 23 ARG CA C 13 58.853 0.000 . . . . . . A 23 ARG CA . 30748 1 197 . 1 . 1 23 23 ARG CB C 13 29.699 0.000 . . . . . . A 23 ARG CB . 30748 1 198 . 1 . 1 23 23 ARG CG C 13 27.319 0.000 . . . . . . A 23 ARG CG . 30748 1 199 . 1 . 1 24 24 ARG H H 1 8.484 0.007 . . . . . . A 24 ARG H . 30748 1 200 . 1 . 1 24 24 ARG HA H 1 4.128 0.004 . . . . . . A 24 ARG HA . 30748 1 201 . 1 . 1 24 24 ARG HB2 H 1 1.902 0.001 . . . . . . A 24 ARG HB2 . 30748 1 202 . 1 . 1 24 24 ARG HB3 H 1 1.902 0.001 . . . . . . A 24 ARG HB3 . 30748 1 203 . 1 . 1 24 24 ARG HG2 H 1 1.761 0.005 . . . . . . A 24 ARG HG2 . 30748 1 204 . 1 . 1 24 24 ARG HG3 H 1 1.632 0.002 . . . . . . A 24 ARG HG3 . 30748 1 205 . 1 . 1 24 24 ARG HD2 H 1 3.215 0.005 . . . . . . A 24 ARG HD2 . 30748 1 206 . 1 . 1 24 24 ARG HD3 H 1 3.215 0.005 . . . . . . A 24 ARG HD3 . 30748 1 207 . 1 . 1 24 24 ARG HE H 1 7.399 0.000 . . . . . . A 24 ARG HE . 30748 1 208 . 1 . 1 24 24 ARG CA C 13 57.614 0.000 . . . . . . A 24 ARG CA . 30748 1 209 . 1 . 1 24 24 ARG CB C 13 28.443 0.000 . . . . . . A 24 ARG CB . 30748 1 210 . 1 . 1 24 24 ARG CG C 13 27.095 0.000 . . . . . . A 24 ARG CG . 30748 1 211 . 1 . 1 25 25 CYS H H 1 7.769 0.001 . . . . . . A 25 CYS H . 30748 1 212 . 1 . 1 25 25 CYS HA H 1 4.299 0.003 . . . . . . A 25 CYS HA . 30748 1 213 . 1 . 1 25 25 CYS HB2 H 1 3.605 0.000 . . . . . . A 25 CYS HB2 . 30748 1 214 . 1 . 1 25 25 CYS HB3 H 1 3.129 0.000 . . . . . . A 25 CYS HB3 . 30748 1 215 . 1 . 1 25 25 CYS CA C 13 56.375 0.000 . . . . . . A 25 CYS CA . 30748 1 216 . 1 . 1 25 25 CYS CB C 13 43.157 0.000 . . . . . . A 25 CYS CB . 30748 1 217 . 1 . 1 26 26 GLN H H 1 8.384 0.003 . . . . . . A 26 GLN H . 30748 1 218 . 1 . 1 26 26 GLN HA H 1 3.744 0.000 . . . . . . A 26 GLN HA . 30748 1 219 . 1 . 1 26 26 GLN HB2 H 1 2.282 0.003 . . . . . . A 26 GLN HB2 . 30748 1 220 . 1 . 1 26 26 GLN HB3 H 1 2.175 0.005 . . . . . . A 26 GLN HB3 . 30748 1 221 . 1 . 1 26 26 GLN HG2 H 1 2.417 0.002 . . . . . . A 26 GLN HG2 . 30748 1 222 . 1 . 1 26 26 GLN HE21 H 1 7.773 0.000 . . . . . . A 26 GLN HE21 . 30748 1 223 . 1 . 1 26 26 GLN CB C 13 28.125 0.000 . . . . . . A 26 GLN CB . 30748 1 224 . 1 . 1 27 27 GLN H H 1 8.069 0.001 . . . . . . A 27 GLN H . 30748 1 225 . 1 . 1 27 27 GLN HA H 1 4.071 0.006 . . . . . . A 27 GLN HA . 30748 1 226 . 1 . 1 27 27 GLN HB2 H 1 2.236 0.000 . . . . . . A 27 GLN HB2 . 30748 1 227 . 1 . 1 27 27 GLN HB3 H 1 2.155 0.006 . . . . . . A 27 GLN HB3 . 30748 1 228 . 1 . 1 27 27 GLN HG2 H 1 2.532 0.000 . . . . . . A 27 GLN HG2 . 30748 1 229 . 1 . 1 27 27 GLN HG3 H 1 2.396 0.003 . . . . . . A 27 GLN HG3 . 30748 1 230 . 1 . 1 27 27 GLN HE21 H 1 7.478 0.009 . . . . . . A 27 GLN HE21 . 30748 1 231 . 1 . 1 27 27 GLN HE22 H 1 6.797 0.000 . . . . . . A 27 GLN HE22 . 30748 1 232 . 1 . 1 27 27 GLN CA C 13 58.546 0.000 . . . . . . A 27 GLN CA . 30748 1 233 . 1 . 1 27 27 GLN CB C 13 28.283 0.000 . . . . . . A 27 GLN CB . 30748 1 234 . 1 . 1 27 27 GLN CG C 13 34.289 0.000 . . . . . . A 27 GLN CG . 30748 1 235 . 1 . 1 28 28 GLU H H 1 8.312 0.000 . . . . . . A 28 GLU H . 30748 1 236 . 1 . 1 28 28 GLU HA H 1 4.055 0.003 . . . . . . A 28 GLU HA . 30748 1 237 . 1 . 1 28 28 GLU HB2 H 1 2.227 0.000 . . . . . . A 28 GLU HB2 . 30748 1 238 . 1 . 1 28 28 GLU HB3 H 1 2.109 0.006 . . . . . . A 28 GLU HB3 . 30748 1 239 . 1 . 1 28 28 GLU HG2 H 1 2.602 0.006 . . . . . . A 28 GLU HG2 . 30748 1 240 . 1 . 1 28 28 GLU HG3 H 1 2.409 0.007 . . . . . . A 28 GLU HG3 . 30748 1 241 . 1 . 1 28 28 GLU CA C 13 58.698 0.000 . . . . . . A 28 GLU CA . 30748 1 242 . 1 . 1 28 28 GLU CB C 13 28.228 0.000 . . . . . . A 28 GLU CB . 30748 1 243 . 1 . 1 28 28 GLU CG C 13 33.189 0.000 . . . . . . A 28 GLU CG . 30748 1 244 . 1 . 1 29 29 CYS H H 1 8.470 0.008 . . . . . . A 29 CYS H . 30748 1 245 . 1 . 1 29 29 CYS HA H 1 4.120 0.000 . . . . . . A 29 CYS HA . 30748 1 246 . 1 . 1 29 29 CYS HB2 H 1 3.327 0.000 . . . . . . A 29 CYS HB2 . 30748 1 247 . 1 . 1 29 29 CYS HB3 H 1 3.153 0.000 . . . . . . A 29 CYS HB3 . 30748 1 248 . 1 . 1 29 29 CYS CA C 13 58.509 0.000 . . . . . . A 29 CYS CA . 30748 1 249 . 1 . 1 29 29 CYS CB C 13 43.119 0.000 . . . . . . A 29 CYS CB . 30748 1 250 . 1 . 1 30 30 GLU H H 1 8.389 0.002 . . . . . . A 30 GLU H . 30748 1 251 . 1 . 1 30 30 GLU HA H 1 3.848 0.000 . . . . . . A 30 GLU HA . 30748 1 252 . 1 . 1 30 30 GLU HB2 H 1 2.171 0.000 . . . . . . A 30 GLU HB2 . 30748 1 253 . 1 . 1 30 30 GLU HB3 H 1 2.094 0.000 . . . . . . A 30 GLU HB3 . 30748 1 254 . 1 . 1 30 30 GLU HG2 H 1 2.690 0.000 . . . . . . A 30 GLU HG2 . 30748 1 255 . 1 . 1 30 30 GLU HG3 H 1 2.235 0.000 . . . . . . A 30 GLU HG3 . 30748 1 256 . 1 . 1 30 30 GLU CB C 13 27.752 0.000 . . . . . . A 30 GLU CB . 30748 1 257 . 1 . 1 30 30 GLU CG C 13 34.242 0.000 . . . . . . A 30 GLU CG . 30748 1 258 . 1 . 1 31 31 GLU H H 1 7.799 0.000 . . . . . . A 31 GLU H . 30748 1 259 . 1 . 1 31 31 GLU HA H 1 4.094 0.000 . . . . . . A 31 GLU HA . 30748 1 260 . 1 . 1 31 31 GLU HB2 H 1 2.179 0.000 . . . . . . A 31 GLU HB2 . 30748 1 261 . 1 . 1 31 31 GLU HB3 H 1 2.179 0.000 . . . . . . A 31 GLU HB3 . 30748 1 262 . 1 . 1 31 31 GLU HG2 H 1 2.596 0.000 . . . . . . A 31 GLU HG2 . 30748 1 263 . 1 . 1 31 31 GLU HG3 H 1 2.490 0.000 . . . . . . A 31 GLU HG3 . 30748 1 264 . 1 . 1 31 31 GLU CA C 13 58.801 0.000 . . . . . . A 31 GLU CA . 30748 1 265 . 1 . 1 31 31 GLU CB C 13 28.070 0.000 . . . . . . A 31 GLU CB . 30748 1 266 . 1 . 1 31 31 GLU CG C 13 33.696 0.000 . . . . . . A 31 GLU CG . 30748 1 267 . 1 . 1 32 32 ARG H H 1 7.690 0.006 . . . . . . A 32 ARG H . 30748 1 268 . 1 . 1 32 32 ARG HA H 1 4.195 0.000 . . . . . . A 32 ARG HA . 30748 1 269 . 1 . 1 32 32 ARG HB2 H 1 1.901 0.000 . . . . . . A 32 ARG HB2 . 30748 1 270 . 1 . 1 32 32 ARG HB3 H 1 1.901 0.000 . . . . . . A 32 ARG HB3 . 30748 1 271 . 1 . 1 32 32 ARG HG2 H 1 1.733 0.000 . . . . . . A 32 ARG HG2 . 30748 1 272 . 1 . 1 32 32 ARG HG3 H 1 1.637 0.004 . . . . . . A 32 ARG HG3 . 30748 1 273 . 1 . 1 32 32 ARG HD2 H 1 3.169 0.000 . . . . . . A 32 ARG HD2 . 30748 1 274 . 1 . 1 32 32 ARG HD3 H 1 3.169 0.000 . . . . . . A 32 ARG HD3 . 30748 1 275 . 1 . 1 32 32 ARG HE H 1 7.184 0.000 . . . . . . A 32 ARG HE . 30748 1 276 . 1 . 1 32 32 ARG CA C 13 57.545 0.000 . . . . . . A 32 ARG CA . 30748 1 277 . 1 . 1 32 32 ARG CB C 13 28.546 0.000 . . . . . . A 32 ARG CB . 30748 1 278 . 1 . 1 32 32 ARG CG C 13 27.233 0.000 . . . . . . A 32 ARG CG . 30748 1 279 . 1 . 1 33 33 LEU H H 1 7.772 0.000 . . . . . . A 33 LEU H . 30748 1 280 . 1 . 1 33 33 LEU HA H 1 4.255 0.000 . . . . . . A 33 LEU HA . 30748 1 281 . 1 . 1 33 33 LEU HB2 H 1 1.681 0.004 . . . . . . A 33 LEU HB2 . 30748 1 282 . 1 . 1 33 33 LEU HB3 H 1 1.547 0.000 . . . . . . A 33 LEU HB3 . 30748 1 283 . 1 . 1 33 33 LEU HD11 H 1 0.818 0.000 . . . . . . A 33 LEU HD11 . 30748 1 284 . 1 . 1 33 33 LEU HD12 H 1 0.818 0.000 . . . . . . A 33 LEU HD12 . 30748 1 285 . 1 . 1 33 33 LEU HD13 H 1 0.818 0.000 . . . . . . A 33 LEU HD13 . 30748 1 286 . 1 . 1 33 33 LEU HD21 H 1 0.762 0.000 . . . . . . A 33 LEU HD21 . 30748 1 287 . 1 . 1 33 33 LEU HD22 H 1 0.762 0.000 . . . . . . A 33 LEU HD22 . 30748 1 288 . 1 . 1 33 33 LEU HD23 H 1 0.762 0.000 . . . . . . A 33 LEU HD23 . 30748 1 289 . 1 . 1 33 33 LEU CA C 13 56.220 0.000 . . . . . . A 33 LEU CA . 30748 1 290 . 1 . 1 34 34 ARG H H 1 7.699 0.000 . . . . . . A 34 ARG H . 30748 1 291 . 1 . 1 34 34 ARG HA H 1 4.295 0.000 . . . . . . A 34 ARG HA . 30748 1 292 . 1 . 1 34 34 ARG HB2 H 1 1.910 0.007 . . . . . . A 34 ARG HB2 . 30748 1 293 . 1 . 1 34 34 ARG HB3 H 1 1.836 0.000 . . . . . . A 34 ARG HB3 . 30748 1 294 . 1 . 1 34 34 ARG HG2 H 1 1.689 0.000 . . . . . . A 34 ARG HG2 . 30748 1 295 . 1 . 1 34 34 ARG HG3 H 1 1.647 0.000 . . . . . . A 34 ARG HG3 . 30748 1 296 . 1 . 1 34 34 ARG HD2 H 1 3.193 0.000 . . . . . . A 34 ARG HD2 . 30748 1 297 . 1 . 1 34 34 ARG HD3 H 1 3.193 0.000 . . . . . . A 34 ARG HD3 . 30748 1 298 . 1 . 1 34 34 ARG HE H 1 7.222 0.003 . . . . . . A 34 ARG HE . 30748 1 299 . 1 . 1 34 34 ARG CA C 13 57.321 0.000 . . . . . . A 34 ARG CA . 30748 1 300 . 1 . 1 34 34 ARG CB C 13 30.416 0.000 . . . . . . A 34 ARG CB . 30748 1 301 . 1 . 1 34 34 ARG CG C 13 26.872 0.000 . . . . . . A 34 ARG CG . 30748 1 302 . 1 . 1 35 35 ASP H H 1 7.917 0.001 . . . . . . A 35 ASP H . 30748 1 303 . 1 . 1 35 35 ASP HA H 1 4.560 0.000 . . . . . . A 35 ASP HA . 30748 1 304 . 1 . 1 35 35 ASP HB2 H 1 2.862 0.000 . . . . . . A 35 ASP HB2 . 30748 1 305 . 1 . 1 35 35 ASP HB3 H 1 2.796 0.000 . . . . . . A 35 ASP HB3 . 30748 1 306 . 1 . 1 35 35 ASP CA C 13 52.862 0.000 . . . . . . A 35 ASP CA . 30748 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 30748 _Spectral_peak_list.ID 1 _Spectral_peak_list.Name . _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.Chem_shift_reference_ID 1 _Spectral_peak_list.Chem_shift_reference_label $chem_shift_reference_1 _Spectral_peak_list.Experiment_ID 2 _Spectral_peak_list.Experiment_name '2D NOESY' _Spectral_peak_list.Experiment_class . _Spectral_peak_list.Experiment_type . _Spectral_peak_list.Number_of_spectral_dimensions 2 _Spectral_peak_list.Chemical_shift_list . _Spectral_peak_list.Assigned_chem_shift_list_ID 1 _Spectral_peak_list.Assigned_chem_shift_list_label $assigned_chemical_shifts_1 _Spectral_peak_list.Details . _Spectral_peak_list.Text_data_format text _Spectral_peak_list.Text_data ; # Number of dimensions 2 #INAME 1 1H #INAME 2 1H 2 3.998 7.913 1 U 4.322e+05 0.00e+00 e 0 59 57 0 3 4.167 7.913 1 U 1.252e+06 0.00e+00 e 0 44 57 0 4 1.204 7.913 1 U 5.763e+05 0.00e+00 e 0 62 57 0 5 1.204 7.990 1 U 1.425e+05 0.00e+00 e 0 62 70 0 6 4.167 7.990 1 U 4.592e+05 0.00e+00 e 0 61 70 0 7 3.998 7.990 1 U 2.265e+05 0.00e+00 e 0 59 70 0 8 4.167 3.998 1 U 2.509e+06 0.00e+00 e 0 61 59 0 9 3.998 1.204 1 U 1.236e+06 0.00e+00 e 0 59 62 0 10 4.167 1.204 1 U 2.572e+06 0.00e+00 e 0 61 62 0 11 2.400 7.990 1 U 4.085e+05 0.00e+00 e 0 80 70 0 12 2.125 7.990 1 U 1.771e+06 0.00e+00 e 0 76 70 0 13 4.217 7.990 1 U 3.045e+05 0.00e+00 e 0 72 70 0 14 4.217 2.125 1 U 6.697e+05 0.00e+00 e 0 72 76 0 15 4.217 2.386 1 U 4.623e+05 0.00e+00 e 0 72 80 0 16 2.400 2.125 1 U 7.378e+04 0.00e+00 e 0 80 76 0 17 4.560 7.917 1 U 4.389e+05 0.00e+00 e 0 598 596 0 18 2.862 7.917 1 U 1.016e+05 0.00e+00 e 0 600 596 0 19 2.796 7.917 1 U 4.718e+05 0.00e+00 e 0 601 596 0 20 4.295 7.699 1 U 2.589e+05 0.00e+00 e 0 572 570 0 22 4.560 2.862 1 U 3.660e+05 0.00e+00 e 0 598 600 0 23 4.560 2.796 1 U 2.542e+05 0.00e+00 e 0 598 601 0 24 2.862 2.796 1 U 1.543e+07 0.00e+00 e 0 600 601 0 25 1.836 7.699 1 U 1.177e+05 0.00e+00 e 0 575 570 0 26 1.689 7.699 1 U 9.327e+04 0.00e+00 e 0 552 522 0 27 1.647 7.699 1 U 9.413e+04 0.00e+00 e 0 531 522 0 28 4.295 3.193 1 U 2.421e+05 0.00e+00 e 0 572 584 0 29 4.295 1.836 1 U 4.684e+05 0.00e+00 e 0 19 22 0 30 4.295 1.689 1 U 7.420e+04 0.00e+00 e 0 19 31 0 31 4.295 1.647 1 U 1.134e+05 0.00e+00 e 0 572 579 0 32 3.193 1.836 1 U 3.999e+05 0.00e+00 e 0 584 575 0 33 3.193 1.689 1 U 8.962e+04 0.00e+00 e 0 129 124 0 34 3.193 1.647 1 U 2.599e+05 0.00e+00 e 0 584 579 0 35 1.836 1.689 1 U 3.638e+05 0.00e+00 e 0 22 31 0 36 1.836 1.647 1 U 4.101e+05 0.00e+00 e 0 575 579 0 37 1.689 1.647 1 U 1.503e+06 0.00e+00 e 0 578 579 0 38 1.836 7.917 1 U 1.660e+05 0.00e+00 e 0 575 596 0 39 4.295 7.917 1 U 9.795e+05 0.00e+00 e 0 572 596 0 40 4.101 8.574 1 U 7.685e+05 0.00e+00 e 0 316 314 0 41 3.900 8.574 1 U 1.561e+06 0.00e+00 e 0 317 314 0 42 4.101 3.900 1 U 7.343e+06 0.00e+00 e 0 316 317 0 43 3.784 8.574 1 U 1.000e+06 0.00e+00 e 0 310 314 0 44 4.161 8.574 1 U 1.033e+06 0.00e+00 e 0 309 314 0 47 4.161 3.784 1 U 3.672e+06 0.00e+00 e 0 309 310 0 48 4.161 7.943 1 U 2.640e+05 0.00e+00 e 0 309 307 0 49 3.784 7.943 1 U 3.697e+05 0.00e+00 e 0 310 307 0 54 4.708 8.101 1 U 7.852e+04 0.00e+00 e 0 108 106 0 55 3.169 8.101 1 U 6.541e+05 0.00e+00 e 0 110 106 0 56 2.949 8.101 1 U 2.240e+05 0.00e+00 e 0 111 106 0 57 4.708 8.400 1 U 4.609e+04 0.00e+00 e 0 108 116 0 58 4.708 8.517 1 U 2.357e+05 0.00e+00 e 0 108 160 0 59 3.853 0.810 1 U 6.254e+04 0.00e+00 e 0 87 90 0 61 1.141 0.810 1 U 1.322e+05 0.00e+00 e 0 97 90 0 62 0.810 8.041 1 U 2.214e+05 0.00e+00 e 0 99 85 0 63 0.810 8.101 1 U 3.922e+05 0.00e+00 e 0 99 106 0 64 1.798 8.101 1 U 2.978e+05 0.00e+00 e 0 89 106 0 65 1.798 8.041 1 U 5.473e+05 0.00e+00 e 0 89 85 0 66 3.853 8.101 1 U 4.472e+04 0.00e+00 e 0 87 106 0 67 3.853 8.041 1 U 2.685e+05 0.00e+00 e 0 87 85 0 68 4.217 8.041 1 U 3.617e+05 0.00e+00 e 0 72 85 0 69 3.853 1.141 1 U 1.846e+05 0.00e+00 e 0 87 97 0 71 1.798 0.810 1 U 1.172e+06 0.00e+00 e 0 89 90 0 72 0.786 8.041 1 U 2.396e+05 0.00e+00 e 0 90 85 0 73 1.571 8.041 1 U 4.571e+05 0.00e+00 e 0 96 85 0 74 1.948 8.400 1 U 1.632e+06 0.00e+00 e 0 122 116 0 75 1.692 8.400 1 U 1.640e+05 0.00e+00 e 0 124 116 0 76 1.493 8.400 1 U 1.588e+04 0.00e+00 e 0 125 116 0 77 3.975 8.400 1 U 3.704e+05 0.00e+00 e 0 118 116 0 78 2.949 8.400 1 U 2.292e+05 0.00e+00 e 0 111 116 0 79 3.169 8.400 1 U 2.162e+05 0.00e+00 e 0 110 116 0 80 4.217 8.400 1 U 8.680e+04 0.00e+00 e 0 72 116 0 81 3.975 1.948 1 U 5.737e+05 0.00e+00 e 0 118 122 0 82 3.242 1.948 1 U 2.117e+05 0.00e+00 e 0 128 122 0 83 3.175 1.948 1 U 3.412e+05 0.00e+00 e 0 129 122 0 84 3.242 1.692 1 U 3.168e+05 0.00e+00 e 0 128 124 0 85 3.175 1.692 1 U 1.764e+05 0.00e+00 e 0 129 124 0 86 3.975 1.692 1 U 2.227e+05 0.00e+00 e 0 118 124 0 87 3.975 1.493 1 U 2.001e+05 0.00e+00 e 0 118 125 0 88 3.175 1.493 1 U 1.890e+05 0.00e+00 e 0 129 125 0 89 3.242 1.493 1 U 3.031e+05 0.00e+00 e 0 128 125 0 90 0.762 7.772 1 U 8.181e+04 0.00e+00 e 0 558 548 0 91 0.818 7.772 1 U 9.222e+04 0.00e+00 e 0 557 548 0 92 4.255 7.772 1 U 3.303e+05 0.00e+00 e 0 550 548 0 93 4.255 7.699 1 U 1.122e+05 0.00e+00 e 0 550 570 0 94 1.733 7.772 1 U 4.809e+05 0.00e+00 e 0 530 548 0 95 1.547 7.772 1 U 5.259e+05 0.00e+00 e 0 553 548 0 96 1.679 7.772 1 U 1.072e+06 0.00e+00 e 0 552 548 0 97 4.255 1.679 1 U 2.878e+05 0.00e+00 e 0 550 552 0 98 4.255 1.547 1 U 1.031e+06 0.00e+00 e 0 550 553 0 100 4.255 0.818 1 U 2.348e+05 0.00e+00 e 0 550 557 0 101 4.255 0.762 1 U 1.307e+06 0.00e+00 e 0 550 558 0 102 1.679 1.547 1 U 4.960e+06 0.00e+00 e 0 552 553 0 104 1.679 0.818 1 U 4.331e+05 0.00e+00 e 0 552 557 0 105 1.679 0.762 1 U 3.427e+05 0.00e+00 e 0 552 558 0 107 1.547 0.818 1 U 3.702e+05 0.00e+00 e 0 553 557 0 108 1.547 0.762 1 U 4.780e+05 0.00e+00 e 0 553 558 0 111 0.818 0.762 1 U 5.633e+05 0.00e+00 e 0 99 90 0 112 4.354 8.517 1 U 5.935e+05 0.00e+00 e 0 162 160 0 113 3.487 8.517 1 U 7.994e+05 0.00e+00 e 0 164 160 0 114 3.431 8.517 1 U 1.287e+06 0.00e+00 e 0 165 160 0 115 3.431 8.633 1 U 3.695e+05 0.00e+00 e 0 165 184 0 116 3.487 8.633 1 U 4.918e+05 0.00e+00 e 0 164 184 0 117 3.276 8.633 1 U 9.487e+05 0.00e+00 e 0 188 184 0 118 2.981 8.633 1 U 3.722e+05 0.00e+00 e 0 189 184 0 119 4.354 7.664 1 U 1.903e+05 0.00e+00 e 0 162 174 0 120 3.487 7.664 1 U 3.365e+05 0.00e+00 e 0 164 174 0 121 3.431 7.664 1 U 1.712e+05 0.00e+00 e 0 165 174 0 122 4.354 7.270 1 U 3.630e+05 0.00e+00 e 0 162 173 0 123 3.487 7.270 1 U 1.766e+05 0.00e+00 e 0 164 173 0 124 3.431 7.270 1 U 2.948e+05 0.00e+00 e 0 165 173 0 125 4.241 8.633 1 U 1.028e+05 0.00e+00 e 0 186 184 0 127 3.276 8.044 1 U 8.034e+04 0.00e+00 e 0 188 194 0 128 8.633 8.044 1 U 9.942e+04 0.00e+00 e 0 184 194 0 129 4.029 8.044 1 U 1.540e+05 0.00e+00 e 0 196 194 0 131 2.375 8.044 1 U 6.786e+04 0.00e+00 e 0 203 194 0 132 2.257 8.044 1 U 5.545e+05 0.00e+00 e 0 198 194 0 133 2.117 8.044 1 U 1.139e+06 0.00e+00 e 0 76 85 0 135 4.029 2.375 1 U 3.273e+05 0.00e+00 e 0 196 203 0 136 4.029 2.257 1 U 1.924e+05 0.00e+00 e 0 196 198 0 137 4.029 2.117 1 U 4.051e+05 0.00e+00 e 0 196 199 0 141 2.375 2.257 1 U 7.649e+05 0.00e+00 e 0 203 198 0 142 2.375 2.117 1 U 4.326e+05 0.00e+00 e 0 203 199 0 143 2.257 2.117 1 U 9.581e+05 0.00e+00 e 0 198 199 0 144 8.044 7.249 1 U 9.720e+04 0.00e+00 e 0 194 212 0 145 4.029 7.249 1 U 7.674e+04 0.00e+00 e 0 196 212 0 146 3.877 7.249 1 U 2.840e+05 0.00e+00 e 0 214 212 0 147 1.002 7.249 1 U 6.756e+05 0.00e+00 e 0 217 212 0 148 0.827 7.249 1 U 1.013e+05 0.00e+00 e 0 218 212 0 149 2.028 7.249 1 U 4.222e+05 0.00e+00 e 0 216 212 0 150 3.877 2.028 1 U 3.839e+05 0.00e+00 e 0 214 216 0 151 3.877 1.002 1 U 9.511e+05 0.00e+00 e 0 214 217 0 152 3.877 0.827 1 U 5.998e+05 0.00e+00 e 0 214 218 0 153 2.028 1.002 1 U 1.231e+06 0.00e+00 e 0 216 217 0 154 2.028 0.827 1 U 2.261e+05 0.00e+00 e 0 216 218 0 155 1.002 0.827 1 U 3.463e+05 0.00e+00 e 0 217 218 0 156 4.264 9.086 1 U 2.644e+05 0.00e+00 e 0 291 289 0 157 4.264 7.943 1 U 1.308e+05 0.00e+00 e 0 291 307 0 158 2.085 9.086 1 U 7.977e+05 0.00e+00 e 0 295 289 0 159 1.941 9.086 3 U 1.245e+05 0.00e+00 e 0 278 289 0 161 2.085 7.943 1 U 7.023e+04 0.00e+00 e 0 295 307 0 162 4.264 2.085 1 U 5.923e+05 0.00e+00 e 0 291 295 0 165 4.448 9.086 1 U 3.876e+05 0.00e+00 e 0 275 289 0 166 4.448 2.338 1 U 1.325e+06 0.00e+00 e 0 275 277 0 167 3.597 2.338 1 U 4.004e+05 0.00e+00 e 0 284 277 0 168 3.487 2.338 1 U 3.245e+05 0.00e+00 e 0 285 277 0 169 3.487 1.991 1 U 8.268e+05 0.00e+00 e 0 285 283 0 170 3.487 1.941 1 U 2.767e+05 0.00e+00 e 0 285 278 0 171 3.597 1.991 1 U 3.901e+05 0.00e+00 e 0 284 283 0 172 3.597 1.941 1 U 7.915e+05 0.00e+00 e 0 284 278 0 173 4.448 1.991 1 U 2.294e+05 0.00e+00 e 0 275 283 0 174 4.448 1.941 1 U 7.851e+05 0.00e+00 e 0 275 278 0 175 2.338 1.991 1 U 1.211e+06 0.00e+00 e 0 277 283 0 177 2.338 1.941 1 U 3.377e+06 0.00e+00 e 0 277 278 0 178 9.086 7.943 1 U 2.000e+05 0.00e+00 e 0 289 307 0 179 9.008 7.913 1 U 4.390e+05 0.00e+00 e 0 42 57 0 180 2.058 9.008 1 U 4.549e+05 0.00e+00 e 0 47 42 0 181 2.095 9.008 1 U 1.707e+05 0.00e+00 e 0 46 42 0 182 2.430 9.008 1 U 4.035e+05 0.00e+00 e 0 52 42 0 183 4.177 9.008 1 U 4.637e+05 0.00e+00 e 0 44 42 0 184 4.177 2.430 1 U 5.467e+05 0.00e+00 e 0 44 52 0 185 4.177 2.095 1 U 1.056e+06 0.00e+00 e 0 44 46 0 186 4.177 2.058 1 U 3.425e+05 0.00e+00 e 0 44 47 0 187 2.430 2.095 1 U 3.030e+05 0.00e+00 e 0 52 46 0 188 2.430 2.058 1 U 6.326e+05 0.00e+00 e 0 52 47 0 190 2.430 7.913 1 U 3.034e+05 0.00e+00 e 0 52 57 0 191 2.095 7.913 1 U 6.848e+04 0.00e+00 e 0 46 57 0 192 2.058 7.913 1 U 5.863e+04 0.00e+00 e 0 47 57 0 193 4.293 8.628 1 U 7.117e+05 0.00e+00 e 0 19 17 0 196 2.992 1.686 1 U 1.660e+05 0.00e+00 e 0 35 31 0 199 4.293 1.885 1 U 6.379e+05 0.00e+00 e 0 19 21 0 200 4.293 1.853 1 U 3.247e+05 0.00e+00 e 0 19 22 0 201 4.293 1.686 1 U 1.282e+05 0.00e+00 e 0 19 31 0 202 4.293 1.471 1 U 1.737e+05 0.00e+00 e 0 19 25 0 203 4.293 1.432 1 U 1.000e+05 0.00e+00 e 0 19 26 0 205 1.885 1.853 1 U 1.022e+07 0.00e+00 e 0 21 22 0 206 1.885 1.686 1 U 8.006e+04 0.00e+00 e 0 21 31 0 207 1.885 1.471 1 U 2.797e+05 0.00e+00 e 0 21 25 0 208 1.686 1.471 1 U 7.162e+05 0.00e+00 e 0 31 25 0 210 1.885 1.432 1 U 1.754e+05 0.00e+00 e 0 21 26 0 211 1.885 8.628 1 U 7.862e+05 0.00e+00 e 0 21 17 0 212 1.853 8.628 1 U 8.110e+05 0.00e+00 e 0 22 17 0 213 1.471 8.628 1 U 3.468e+05 0.00e+00 e 0 25 17 0 215 1.432 8.628 1 U 1.211e+05 0.00e+00 e 0 26 17 0 217 4.293 9.008 1 U 8.244e+05 0.00e+00 e 0 19 42 0 218 1.885 9.008 1 U 2.227e+05 0.00e+00 e 0 21 42 0 219 4.452 8.628 1 U 8.956e+05 0.00e+00 e 0 4 17 0 220 8.628 7.990 2 U 3.417e+05 0.00e+00 e 0 17 2 0 222 8.400 8.101 1 U 3.045e+05 0.00e+00 e 0 116 106 0 223 4.075 8.517 1 U 1.353e+05 0.00e+00 e 0 144 160 0 224 4.075 8.011 1 U 2.776e+05 0.00e+00 e 0 144 142 0 225 2.213 8.011 1 U 1.041e+06 0.00e+00 e 0 148 142 0 226 2.421 8.011 1 U 6.849e+04 0.00e+00 e 0 151 142 0 227 2.557 8.011 1 U 1.591e+05 0.00e+00 e 0 150 142 0 228 1.948 8.011 1 U 6.124e+05 0.00e+00 e 0 122 142 0 229 3.975 8.011 1 U 7.445e+04 0.00e+00 e 0 118 142 0 231 4.075 2.421 1 U 2.457e+05 0.00e+00 e 0 144 151 0 232 4.075 2.213 1 U 6.268e+05 0.00e+00 e 0 144 148 0 236 8.517 8.011 1 U 1.624e+05 0.00e+00 e 0 160 142 0 237 8.400 8.011 1 U 1.821e+05 0.00e+00 e 0 116 142 0 238 2.213 8.517 1 U 1.097e+06 0.00e+00 e 0 148 160 0 239 4.708 3.169 1 U 2.600e+05 0.00e+00 e 0 108 110 0 240 4.708 2.949 1 U 5.245e+05 0.00e+00 e 0 108 111 0 241 3.169 2.949 1 U 3.423e+06 0.00e+00 e 0 110 111 0 242 3.276 2.981 1 U 2.208e+06 0.00e+00 e 0 188 189 0 243 4.241 2.981 1 U 3.673e+05 0.00e+00 e 0 186 189 0 249 1.329 7.882 1 U 2.796e+04 0.00e+00 e 0 256 248 0 250 1.218 7.882 1 U 1.736e+04 0.00e+00 e 0 257 248 0 251 1.910 7.882 1 U 3.012e+05 0.00e+00 e 0 252 248 0 252 4.883 7.882 1 U 1.838e+05 0.00e+00 e 0 250 248 0 265 2.996 1.910 1 U 1.398e+05 0.00e+00 e 0 35 21 0 267 2.996 1.329 1 U 2.255e+05 0.00e+00 e 0 264 256 0 268 2.996 1.218 1 U 1.533e+05 0.00e+00 e 0 264 257 0 269 2.851 1.490 1 U 5.807e+04 0.00e+00 e 0 265 253 0 272 2.851 1.218 1 U 5.504e+04 0.00e+00 e 0 265 257 0 279 2.996 2.851 1 U 1.749e+06 0.00e+00 e 0 264 265 0 280 4.254 7.909 1 U 2.519e+05 0.00e+00 e 0 232 230 0 282 2.409 8.887 1 U 1.423e+05 0.00e+00 e 0 331 321 0 284 2.052 8.887 1 U 2.381e+05 0.00e+00 e 0 326 321 0 285 3.900 8.887 1 U 5.216e+05 0.00e+00 e 0 317 321 0 286 4.114 2.409 1 U 8.075e+04 0.00e+00 e 0 323 331 0 287 4.114 2.122 1 U 1.326e+06 0.00e+00 e 0 323 325 0 288 4.114 2.052 1 U 1.495e+05 0.00e+00 e 0 323 326 0 289 2.409 2.122 1 U 1.061e+05 0.00e+00 e 0 80 76 0 290 2.409 2.052 1 U 6.366e+05 0.00e+00 e 0 331 326 0 291 2.122 2.052 1 U 4.630e+06 0.00e+00 e 0 325 326 0 292 4.195 7.686 1 U 3.540e+05 0.00e+00 e 0 524 522 0 294 1.901 7.686 1 U 3.274e+05 0.00e+00 e 0 528 522 0 295 1.733 7.686 1 U 9.660e+04 0.00e+00 e 0 530 522 0 296 1.635 7.686 1 U 6.729e+04 0.00e+00 e 0 531 522 0 297 4.195 3.169 1 U 1.958e+05 0.00e+00 e 0 524 536 0 298 4.195 1.901 1 U 7.034e+05 0.00e+00 e 0 524 528 0 299 4.195 1.733 1 U 2.215e+05 0.00e+00 e 0 524 530 0 300 4.195 1.635 1 U 6.389e+04 0.00e+00 e 0 524 531 0 301 3.169 1.901 1 U 1.443e+05 0.00e+00 e 0 536 528 0 302 3.169 1.733 1 U 4.821e+05 0.00e+00 e 0 536 530 0 303 3.169 1.635 1 U 3.398e+05 0.00e+00 e 0 536 531 0 304 1.901 1.733 1 U 8.703e+05 0.00e+00 e 0 375 377 0 305 1.901 1.635 1 U 1.126e+05 0.00e+00 e 0 252 262 0 306 1.733 1.635 1 U 1.035e+06 0.00e+00 e 0 530 531 0 307 1.901 7.772 1 U 1.489e+06 0.00e+00 e 0 401 421 0 311 2.490 7.799 1 U 1.334e+05 0.00e+00 e 0 516 507 0 312 2.596 7.799 1 U 1.559e+05 0.00e+00 e 0 515 507 0 313 4.094 7.799 1 U 4.700e+05 0.00e+00 e 0 509 507 0 314 4.094 2.596 1 U 2.484e+05 0.00e+00 e 0 509 515 0 315 4.094 2.490 1 U 2.970e+05 0.00e+00 e 0 509 516 0 318 2.596 2.490 1 U 8.335e+06 0.00e+00 e 0 515 516 0 319 2.596 2.179 1 U 3.234e+05 0.00e+00 e 0 515 513 0 323 2.490 2.179 1 U 0.000e+00 0.00e+00 e 0 516 513 0 324 4.195 7.772 1 U 2.741e+05 0.00e+00 e 0 524 548 0 325 2.179 7.799 1 U 1.346e+06 0.00e+00 e 0 513 507 0 326 4.094 2.179 1 U 6.785e+05 0.00e+00 e 0 509 513 0 327 4.094 7.686 1 U 1.126e+05 0.00e+00 e 0 509 522 0 328 2.179 7.686 1 U 2.671e+05 0.00e+00 e 0 513 522 0 329 8.390 7.799 1 U 2.963e+05 0.00e+00 e 0 492 507 0 330 2.690 8.390 1 U 7.184e+05 0.00e+00 e 0 500 492 0 331 2.094 8.390 1 U 3.158e+05 0.00e+00 e 0 497 492 0 332 3.848 8.390 1 U 3.480e+05 0.00e+00 e 0 494 492 0 333 2.094 7.799 1 U 2.563e+05 0.00e+00 e 0 497 507 0 336 3.848 2.094 1 U 4.796e+05 0.00e+00 e 0 494 497 0 337 2.690 2.094 1 U 4.687e+05 0.00e+00 e 0 500 497 0 338 4.120 8.467 1 U 2.581e+05 0.00e+00 e 0 397 395 0 339 3.327 8.467 1 U 5.989e+05 0.00e+00 e 0 486 482 0 340 3.153 8.467 1 U 6.397e+05 0.00e+00 e 0 487 482 0 341 3.153 8.390 1 U 6.037e+04 0.00e+00 e 0 110 116 0 342 3.327 8.390 1 U 2.032e+05 0.00e+00 e 0 486 492 0 343 4.120 8.390 1 U 1.468e+05 0.00e+00 e 0 397 431 0 344 4.120 3.327 1 U 3.584e+05 0.00e+00 e 0 484 486 0 345 4.120 3.153 1 U 3.441e+05 0.00e+00 e 0 484 487 0 346 3.327 3.153 1 U 2.671e+06 0.00e+00 e 0 486 487 0 347 4.075 7.962 1 U 4.900e+05 0.00e+00 e 0 371 369 0 348 1.917 7.962 1 U 1.914e+06 0.00e+00 e 0 375 369 0 349 1.748 7.962 1 U 3.396e+05 0.00e+00 e 0 377 369 0 350 1.586 7.962 1 U 1.408e+05 0.00e+00 e 0 378 369 0 351 4.075 1.917 1 U 1.112e+06 0.00e+00 e 0 371 375 0 352 4.075 1.748 1 U 1.731e+05 0.00e+00 e 0 371 377 0 353 4.075 1.586 1 U 3.793e+05 0.00e+00 e 0 371 378 0 354 3.238 1.917 1 U 1.340e+05 0.00e+00 e 0 383 375 0 355 3.238 1.748 1 U 3.162e+05 0.00e+00 e 0 383 377 0 356 3.238 1.586 1 U 6.368e+05 0.00e+00 e 0 383 378 0 357 1.917 1.748 1 U 9.368e+05 0.00e+00 e 0 375 377 0 358 1.917 1.586 1 U 7.585e+05 0.00e+00 e 0 375 378 0 359 1.748 1.586 1 U 2.890e+06 0.00e+00 e 0 377 378 0 362 1.631 8.487 1 U 1.532e+05 0.00e+00 e 0 404 395 0 363 1.766 8.487 1 U 2.513e+05 0.00e+00 e 0 377 395 0 364 1.903 8.487 1 U 2.526e+06 0.00e+00 e 0 375 395 0 365 4.130 8.487 1 U 3.714e+05 0.00e+00 e 0 397 395 0 367 4.130 3.208 1 U 2.130e+05 0.00e+00 e 0 397 409 0 368 4.130 1.903 1 U 6.673e+05 0.00e+00 e 0 397 401 0 369 4.130 1.755 1 U 2.587e+05 0.00e+00 e 0 397 403 0 370 4.130 1.631 1 U 1.231e+05 0.00e+00 e 0 397 404 0 372 3.219 1.903 1 U 4.096e+05 0.00e+00 e 0 383 375 0 373 3.219 1.755 1 U 5.602e+05 0.00e+00 e 0 383 377 0 374 3.219 1.635 2 U 3.703e+05 0.00e+00 e 0 409 404 0 376 1.903 1.755 1 U 1.404e+06 0.00e+00 e 0 375 377 0 377 1.903 1.631 1 U 1.385e+05 0.00e+00 e 0 252 262 0 379 1.766 1.631 1 U 1.840e+06 0.00e+00 e 0 403 404 0 381 4.075 8.487 1 U 1.402e+05 0.00e+00 e 0 371 395 0 382 8.487 7.962 1 U 5.559e+05 0.00e+00 e 0 395 369 0 383 8.487 7.768 1 U 4.331e+04 0.00e+00 e 0 395 421 0 385 3.129 7.768 1 U 4.119e+05 0.00e+00 e 0 426 421 0 386 3.605 7.768 1 U 4.684e+05 0.00e+00 e 0 425 421 0 387 4.298 7.768 1 U 1.944e+05 0.00e+00 e 0 423 421 0 388 4.298 8.383 1 U 1.406e+05 0.00e+00 e 0 423 431 0 389 3.605 8.383 1 U 4.860e+05 0.00e+00 e 0 425 431 0 390 3.129 8.383 1 U 1.573e+05 0.00e+00 e 0 426 431 0 393 4.298 3.129 1 U 8.966e+05 0.00e+00 e 0 423 426 0 394 3.605 3.129 1 U 3.280e+06 0.00e+00 e 0 425 426 0 395 8.383 7.768 1 U 2.952e+05 0.00e+00 e 0 431 421 0 396 8.383 8.069 1 U 1.322e+05 0.00e+00 e 0 431 449 0 398 3.744 8.383 1 U 3.406e+05 0.00e+00 e 0 433 431 0 399 2.416 8.383 3 U 3.720e+05 0.00e+00 e 0 439 431 0 400 2.283 8.383 1 U 4.735e+05 0.00e+00 e 0 435 431 0 401 2.179 8.383 1 U 2.226e+05 0.00e+00 e 0 436 431 0 402 3.744 2.416 3 U 9.705e+04 0.00e+00 e 0 433 439 0 403 3.744 2.283 1 U 6.198e+05 0.00e+00 e 0 433 435 0 404 3.744 2.179 1 U 1.213e+05 0.00e+00 e 0 433 436 0 405 2.416 2.283 3 U 3.057e+06 0.00e+00 e 0 439 435 0 406 2.416 2.179 3 U 0.000e+00 0.00e+00 e 0 439 436 0 407 2.283 2.179 1 U 1.305e+06 0.00e+00 e 0 435 436 0 408 4.063 8.069 1 U 1.988e+05 0.00e+00 e 0 451 449 0 409 2.532 8.069 1 U 5.464e+04 0.00e+00 e 0 457 449 0 411 2.236 8.069 1 U 3.934e+05 0.00e+00 e 0 453 449 0 412 2.164 8.069 1 U 5.751e+05 0.00e+00 e 0 436 449 0 413 4.063 2.532 1 U 7.090e+04 0.00e+00 e 0 144 150 0 414 4.063 2.395 1 U 5.003e+05 0.00e+00 e 0 338 345 0 415 4.063 2.236 1 U 3.026e+05 0.00e+00 e 0 144 148 0 416 4.063 2.150 1 U 5.304e+05 0.00e+00 e 0 353 357 0 417 2.532 2.395 1 U 1.297e+06 0.00e+00 e 0 457 458 0 418 2.532 2.236 1 U 0.000e+00 0.00e+00 e 0 457 453 0 419 2.532 2.150 1 U 2.757e+05 0.00e+00 e 0 457 454 0 420 2.395 2.236 1 U 4.024e+05 0.00e+00 e 0 458 453 0 422 2.236 2.150 1 U 9.877e+05 0.00e+00 e 0 453 454 0 423 4.053 8.312 1 U 8.768e+05 0.00e+00 e 0 469 467 0 424 8.312 8.069 1 U 2.569e+05 0.00e+00 e 0 467 449 0 425 2.605 8.312 1 U 7.221e+05 0.00e+00 e 0 475 467 0 426 2.416 8.312 1 U 2.126e+05 0.00e+00 e 0 476 467 0 427 2.227 8.312 1 U 1.250e+06 0.00e+00 e 0 471 467 0 428 2.106 8.312 1 U 4.915e+05 0.00e+00 e 0 472 467 0 429 4.053 2.605 1 U 1.492e+05 0.00e+00 e 0 469 475 0 430 4.053 2.402 1 U 2.936e+04 0.00e+00 e 0 338 345 0 431 4.053 2.106 1 U 2.842e+05 0.00e+00 e 0 338 340 0 432 4.053 2.227 1 U 3.609e+05 0.00e+00 e 0 353 361 0 433 2.605 2.402 1 U 1.497e+05 0.00e+00 e 0 475 476 0 434 2.605 2.227 1 U 1.488e+05 0.00e+00 e 0 475 471 0 435 2.605 2.106 1 U 5.226e+05 0.00e+00 e 0 475 472 0 437 2.416 2.106 1 U 6.763e+04 0.00e+00 e 0 52 46 0 438 2.227 2.106 1 U 1.144e+06 0.00e+00 e 0 361 357 0 439 2.164 8.312 1 U 4.337e+05 0.00e+00 e 0 454 467 0 440 2.106 8.467 1 U 1.914e+05 0.00e+00 e 0 472 482 0 441 2.227 8.467 1 U 3.268e+05 0.00e+00 e 0 471 482 0 443 3.975 3.175 1 U 2.159e+05 0.00e+00 e 0 118 129 0 444 3.242 3.175 1 U 3.545e+06 0.00e+00 e 0 128 129 0 445 2.098 8.915 1 U 3.121e+05 0.00e+00 e 0 340 336 0 446 2.415 8.915 1 U 2.535e+05 0.00e+00 e 0 331 336 0 447 2.459 8.915 1 U 1.436e+05 0.00e+00 e 0 344 336 0 448 4.064 8.915 1 U 2.056e+05 0.00e+00 e 0 338 336 0 449 4.064 2.459 1 U 1.559e+05 0.00e+00 e 0 338 344 0 450 4.064 2.415 1 U 1.853e+05 0.00e+00 e 0 144 151 0 451 4.064 2.098 1 U 6.500e+05 0.00e+00 e 0 338 340 0 453 2.459 2.098 1 U 4.232e+05 0.00e+00 e 0 202 199 0 454 2.415 2.098 1 U 3.440e+05 0.00e+00 e 0 52 46 0 455 4.114 8.887 1 U 8.722e+05 0.00e+00 e 0 316 321 0 458 2.122 8.887 1 U 5.886e+05 0.00e+00 e 0 325 321 0 465 4.051 8.106 1 U 9.030e+04 0.00e+00 e 0 338 351 0 468 2.213 8.106 1 U 2.708e+04 0.00e+00 e 0 361 351 0 469 2.125 8.106 1 U 1.013e+05 0.00e+00 e 0 357 351 0 471 4.051 2.213 1 U 3.893e+05 0.00e+00 e 0 353 361 0 473 4.051 2.125 1 U 1.450e+05 0.00e+00 e 0 353 357 0 477 2.125 7.962 1 U 6.053e+05 0.00e+00 e 0 357 369 0 478 3.175 7.483 1 U 6.146e+05 0.00e+00 e 0 129 132 0 479 3.242 7.483 1 U 1.149e+05 0.00e+00 e 0 128 132 0 480 1.948 7.483 1 U 2.578e+05 0.00e+00 e 0 122 132 0 481 1.692 7.483 1 U 9.214e+04 0.00e+00 e 0 124 132 0 482 1.493 7.483 1 U 1.943e+05 0.00e+00 e 0 125 132 0 483 3.238 7.452 1 U 1.515e+06 0.00e+00 e 0 383 385 0 484 1.917 7.452 1 U 3.818e+05 0.00e+00 e 0 375 385 0 486 1.586 7.452 1 U 5.052e+04 0.00e+00 e 0 378 385 0 489 2.851 1.329 1 U 1.736e+05 0.00e+00 e 0 265 256 0 491 1.903 7.400 1 U 2.379e+05 0.00e+00 e 0 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0.00e+00 e 0 252 253 0 551 1.910 1.622 1 U 3.803e+05 0.00e+00 e 0 252 262 0 559 1.329 1.218 1 U 1.313e+06 0.00e+00 e 0 256 257 0 562 2.996 1.490 1 U 1.490e+05 0.00e+00 e 0 35 25 0 563 2.851 1.910 1 U 4.914e+04 0.00e+00 e 0 265 252 0 564 7.909 7.249 1 U 2.038e+05 0.00e+00 e 0 230 212 0 565 4.075 8.383 2 U 1.088e+05 0.00e+00 e 0 451 492 0 566 3.900 7.962 2 U 6.908e+04 0.00e+00 e 0 317 307 0 569 3.487 7.882 2 U 1.025e+05 0.00e+00 e 0 285 248 0 570 3.784 2.122 4 U 5.628e+05 0.00e+00 e 0 0 0 0 571 3.900 2.122 4 U 7.180e+05 0.00e+00 e 0 0 0 0 572 3.900 2.338 4 U 6.658e+05 0.00e+00 e 0 0 0 0 573 3.900 1.910 4 U 7.500e+04 0.00e+00 e 0 0 0 0 576 4.452 2.571 1 U 5.708e+05 0.00e+00 e 0 4 10 0 579 2.058 1.728 4 U 4.731e+05 0.00e+00 e 0 0 0 0 580 2.256 0.998 3 U 1.785e+05 0.00e+00 e 0 198 217 0 581 4.167 0.810 4 U 2.301e+05 0.00e+00 e 0 0 0 0 582 1.970 8.915 1 U 3.123e+05 0.00e+00 e 0 341 336 0 583 2.052 8.915 1 U 6.454e+04 0.00e+00 e 0 326 336 0 584 4.114 8.915 1 U 2.290e+05 0.00e+00 e 0 323 336 0 585 4.064 1.970 1 U 8.746e+05 0.00e+00 e 0 338 341 0 586 2.459 1.970 1 U 2.224e+05 0.00e+00 e 0 344 341 0 587 2.415 1.970 1 U 1.722e+05 0.00e+00 e 0 345 341 0 588 2.098 1.970 1 U 3.686e+06 0.00e+00 e 0 340 341 0 589 2.213 7.962 1 U 5.450e+04 0.00e+00 e 0 361 369 0 591 2.981 8.044 1 U 1.321e+05 0.00e+00 e 0 189 194 0 595 2.412 7.596 1 U 3.727e+05 0.00e+00 e 0 298 302 0 596 2.476 7.596 1 U 6.783e+05 0.00e+00 e 0 297 302 0 598 2.421 7.407 1 U 1.504e+05 0.00e+00 e 0 151 155 0 599 2.422 7.773 1 U 3.454e+05 0.00e+00 e 0 439 444 0 600 2.275 7.773 2 U 2.493e+05 0.00e+00 e 0 435 444 0 605 4.452 7.995 1 U 5.236e+05 0.00e+00 e 0 4 2 0 606 3.597 3.487 1 U 4.035e+06 0.00e+00 e 0 284 285 0 607 1.698 1.493 1 U 2.652e+06 0.00e+00 e 0 31 25 0 608 2.571 2.437 1 U 1.946e+06 0.00e+00 e 0 10 11 0 609 4.452 2.439 1 U 1.742e+05 0.00e+00 e 0 4 11 0 610 2.551 2.189 3 U 3.647e+05 0.00e+00 e 0 150 148 0 611 1.571 1.141 1 U 1.300e+06 0.00e+00 e 0 96 97 0 612 1.530 1.091 4 U 6.458e+05 0.00e+00 e 0 0 0 0 613 2.476 9.086 1 U 3.290e+04 0.00e+00 e 0 297 289 0 614 2.412 9.086 1 U 8.672e+04 0.00e+00 e 0 298 289 0 615 2.476 6.886 1 U 2.668e+05 0.00e+00 e 0 297 303 0 616 2.412 6.887 1 U 1.510e+05 0.00e+00 e 0 298 303 0 617 2.085 7.596 1 U 1.069e+05 0.00e+00 e 0 295 302 0 618 1.686 8.628 3 U 0.000e+00 0.00e+00 - 0 31 17 0 619 2.571 8.628 1 U 5.482e+04 0.00e+00 e 0 10 17 0 620 2.123 8.628 1 U 2.037e+05 0.00e+00 e 0 8 17 0 621 2.589 2.120 3 U 5.589e+05 0.00e+00 e 0 475 472 0 622 3.853 1.571 1 U 9.145e+04 0.00e+00 e 0 87 96 0 623 3.853 0.786 1 U 7.488e+05 0.00e+00 e 0 87 90 0 624 1.798 0.786 1 U 1.122e+06 0.00e+00 e 0 89 90 0 625 1.571 0.810 1 U 2.643e+05 0.00e+00 e 0 96 90 0 626 1.141 0.786 1 U 6.602e+05 0.00e+00 e 0 97 90 0 627 1.571 0.786 1 U 2.747e+05 0.00e+00 e 0 96 90 0 628 1.141 8.041 1 U 2.782e+05 0.00e+00 e 0 97 85 0 629 0.786 7.268 4 U 1.287e+05 0.00e+00 e 0 90 173 0 631 2.421 6.799 1 U 6.265e+04 0.00e+00 e 0 151 156 0 632 3.975 8.632 4 U 5.236e+04 0.00e+00 e 0 118 184 0 634 4.080 8.044 4 U 6.469e+04 0.00e+00 e 0 0 0 0 635 2.045 7.909 1 U 1.748e+05 0.00e+00 e 0 47 57 0 636 1.002 7.909 1 U 5.540e+04 0.00e+00 e 0 217 230 0 637 4.445 7.490 4 U 1.702e+05 0.00e+00 e 0 0 0 0 638 4.036 7.490 4 U 5.439e+05 0.00e+00 e 0 196 132 0 639 3.775 7.490 4 U 1.281e+05 0.00e+00 e 0 0 0 0 640 2.363 7.489 3 U 2.672e+05 0.00e+00 e 0 203 132 0 641 2.321 7.489 4 U 1.580e+05 0.00e+00 e 0 0 0 0 642 2.155 7.487 3 U 1.701e+05 0.00e+00 e 0 454 462 0 643 2.109 7.488 3 U 2.467e+05 0.00e+00 e 0 199 132 0 644 1.894 7.488 4 U 2.040e+04 0.00e+00 e 0 0 0 0 645 3.597 9.086 4 U 6.781e+04 0.00e+00 e 0 284 289 0 646 4.264 2.476 1 U 4.911e+04 0.00e+00 e 0 291 297 0 647 4.264 2.412 1 U 6.816e+04 0.00e+00 e 0 291 298 0 648 2.476 2.085 1 U 1.272e+06 0.00e+00 e 0 297 295 0 649 2.412 2.085 1 U 1.193e+06 0.00e+00 e 0 52 46 0 650 2.122 8.915 1 U 7.739e+04 0.00e+00 e 0 325 336 0 651 4.091 8.887 1 U 1.271e+05 0.00e+00 e 0 316 321 0 652 6.898 7.596 1 U 1.360e+07 0.00e+00 e 0 303 302 0 653 6.810 7.407 4 U 1.438e+07 0.00e+00 e 0 0 0 0 654 2.286 8.070 3 U 8.892e+04 0.00e+00 e 0 435 449 0 655 4.130 8.312 1 U 9.752e+04 0.00e+00 e 0 397 467 0 656 4.130 8.071 1 U 1.066e+05 0.00e+00 e 0 397 449 0 657 2.173 7.773 3 U 1.799e+05 0.00e+00 e 0 436 444 0 658 6.817 7.773 4 U 8.393e+06 0.00e+00 e 0 0 0 0 659 2.264 7.487 3 U 9.964e+04 0.00e+00 e 0 198 132 0 660 2.402 7.487 3 U 5.547e+04 0.00e+00 e 0 458 462 0 662 4.304 8.312 4 U 8.255e+04 0.00e+00 e 0 423 467 0 663 10.325 7.270 4 U 1.315e+06 0.00e+00 e 0 0 0 0 664 10.329 7.485 4 U 4.467e+05 0.00e+00 e 0 0 0 0 665 7.206 7.487 4 U 6.885e+05 0.00e+00 e 0 0 0 0 666 7.202 7.661 4 U 1.472e+06 0.00e+00 e 0 0 0 0 668 7.495 7.667 4 U 1.466e+05 0.00e+00 e 0 0 0 0 669 1.917 7.915 3 U 2.620e+05 0.00e+00 e 0 574 596 0 670 2.235 8.390 1 U 1.138e+05 0.00e+00 e 0 501 492 0 671 2.171 8.390 1 U 5.289e+05 0.00e+00 e 0 436 431 0 672 2.690 2.235 1 U 2.810e+05 0.00e+00 e 0 500 501 0 673 2.690 2.171 1 U 8.770e+04 0.00e+00 e 0 500 496 0 674 3.848 2.235 1 U 5.948e+05 0.00e+00 e 0 494 501 0 675 3.848 2.171 1 U 3.595e+05 0.00e+00 e 0 494 496 0 676 3.132 7.796 4 U 1.482e+05 0.00e+00 e 0 0 0 0 678 3.149 7.665 4 U 7.685e+04 0.00e+00 e 0 0 0 0 679 2.395 8.070 1 U 5.232e+04 0.00e+00 e 0 458 449 0 680 1.746 7.449 3 U 8.549e+03 0.00e+00 e 0 377 385 0 682 1.913 7.216 3 U 1.585e+05 0.00e+00 e 0 574 586 0 683 2.395 7.469 1 U 2.617e+05 0.00e+00 e 0 458 462 0 684 2.532 7.469 1 U 2.552e+05 0.00e+00 e 0 457 462 0 685 2.395 6.797 1 U 1.142e+05 0.00e+00 e 0 458 463 0 686 6.801 7.469 4 U 2.193e+07 0.00e+00 e 0 0 0 0 687 4.059 7.799 4 U 1.436e+05 0.00e+00 e 0 469 507 0 688 2.462 8.044 1 U 7.393e+04 0.00e+00 e 0 202 194 0 689 4.029 2.462 1 U 5.847e+04 0.00e+00 e 0 196 202 0 690 2.462 2.375 1 U 9.705e+05 0.00e+00 e 0 202 203 0 691 2.117 7.249 1 U 7.326e+04 0.00e+00 e 0 199 212 0 692 2.213 6.794 1 U 1.547e+05 0.00e+00 e 0 148 156 0 693 8.628 8.041 2 U 6.385e+04 0.00e+00 e 0 184 194 0 694 9.020 8.628 1 U 4.311e+05 0.00e+00 e 0 42 17 0 695 1.686 1.432 1 U 2.520e+04 0.00e+00 e 0 31 26 0 696 4.452 2.105 1 U 1.197e+05 0.00e+00 e 0 4 8 0 697 4.075 2.557 1 U 9.117e+03 0.00e+00 e 0 144 150 0 698 4.217 1.948 1 U 4.838e+05 0.00e+00 e 0 72 122 0 700 4.075 8.390 3 U 1.072e+05 0.00e+00 e 0 451 492 0 701 2.084 6.888 3 U 6.354e+04 0.00e+00 e 0 295 303 0 702 1.941 6.886 4 U 1.072e+05 0.00e+00 e 0 278 303 0 703 1.818 6.885 4 U 5.436e+04 0.00e+00 e 0 0 0 0 704 1.513 6.889 4 U 1.707e+05 0.00e+00 e 0 0 0 0 705 4.257 7.496 4 U 1.158e+05 0.00e+00 e 0 0 0 0 706 8.488 8.313 1 U 4.629e+05 0.00e+00 e 0 482 467 0 ; loop_ _Spectral_dim.ID _Spectral_dim.Axis_code _Spectral_dim.Spectrometer_frequency _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Under_sampling_type _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Value_first_point _Spectral_dim.Absolute_peak_positions _Spectral_dim.Acquisition _Spectral_dim.Center_frequency_offset _Spectral_dim.Encoding_code _Spectral_dim.Encoded_reduced_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 . . H 1 H . . 12.0755 ppm . . . 4.769 . . 30748 1 2 . . H 1 H . . 12.0755 ppm . . . 4.769 . . 30748 1 stop_ save_