data_34632 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 34632 _Entry.Title ; NMR SOLUTION STRUCTURE OF [Pro3,DLeu9]TL ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2021-06-08 _Entry.Accession_date 2021-06-08 _Entry.Last_release_date 2021-06-30 _Entry.Original_release_date 2021-06-30 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _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 D. Brancaccio D. . . . 34632 2 A. Carotenuto A. . . . 34632 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'ANTIMICROBIAL PROTEIN' . 34632 antimicrobic . 34632 'conformational analysis' . 34632 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 34632 spectral_peak_list 1 34632 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 110 34632 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 . . 2022-06-09 2021-06-08 update BMRB 'update entry citation' 34632 1 . . 2021-08-03 2021-06-08 original author 'original release' 34632 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 7OS8 'BMRB Entry Tracking System' 34632 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 34632 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 34296619 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; First-in-Class Cyclic Temporin L Analogue: Design, Synthesis, and Antimicrobial Assessment ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Med. Chem.' _Citation.Journal_name_full 'Journal of medicinal chemistry' _Citation.Journal_volume 64 _Citation.Journal_issue 15 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1520-4804 _Citation.Journal_CSD 0353 _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 11675 _Citation.Page_last 11694 _Citation.Year 2021 _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 Rosa Bellavita R. . . . 34632 1 2 Bruno Casciaro B. . . . 34632 1 3 Salvatore 'Di Maro' S. . . . 34632 1 4 Diego Brancaccio D. . . . 34632 1 5 Alfonso Carotenuto A. . . . 34632 1 6 Annarita Falanga A. . . . 34632 1 7 Floriana Cappiello F. . . . 34632 1 8 Elisabetta Buommino E. . . . 34632 1 9 Stefania Galdiero S. . . . 34632 1 10 Ettore Novellino E. . . . 34632 1 11 Tom Grossmann T. N. . . 34632 1 12 'Maria Luisa' Mangoni M. L. . . 34632 1 13 Francesco Merlino F. . . . 34632 1 14 Paolo Grieco P. . . . 34632 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 34632 _Assembly.ID 1 _Assembly.Name PHE-VAL-PRO-TRP-PHE-SER-LYS-PHE-DLE-GLY-ARG-ILE-LEU-NH2 _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 . . . . . . 34632 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 34632 _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 ; FVPWFSKFXGRILX ; _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 14 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method syn _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 1609.976 _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 . PHE . 34632 1 2 . VAL . 34632 1 3 . PRO . 34632 1 4 . TRP . 34632 1 5 . PHE . 34632 1 6 . SER . 34632 1 7 . LYS . 34632 1 8 . PHE . 34632 1 9 . DLE . 34632 1 10 . GLY . 34632 1 11 . ARG . 34632 1 12 . ILE . 34632 1 13 . LEU . 34632 1 14 . NH2 . 34632 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . PHE 1 1 34632 1 . VAL 2 2 34632 1 . PRO 3 3 34632 1 . TRP 4 4 34632 1 . PHE 5 5 34632 1 . SER 6 6 34632 1 . LYS 7 7 34632 1 . PHE 8 8 34632 1 . DLE 9 9 34632 1 . GLY 10 10 34632 1 . ARG 11 11 34632 1 . ILE 12 12 34632 1 . LEU 13 13 34632 1 . NH2 14 14 34632 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 34632 _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 . 8407 organism . 'Rana temporaria' 'common frog' . . Eukaryota Metazoa Rana temporaria . . . . . . . . . . . . . 34632 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 34632 _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' . . . . . . . . . . . . . . . . 34632 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_DLE _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_DLE _Chem_comp.Entry_ID 34632 _Chem_comp.ID DLE _Chem_comp.Provenance PDB _Chem_comp.Name D-LEUCINE _Chem_comp.Type 'D-PEPTIDE LINKING' _Chem_comp.BMRB_code DLE _Chem_comp.PDB_code DLE _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2020-07-10 _Chem_comp.Modified_date 2020-07-10 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code L _Chem_comp.Three_letter_code DLE _Chem_comp.Number_atoms_all 22 _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/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t5-/m1/s1 _Chem_comp.Mon_nstd_flag no _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 . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C6 H13 N O2' _Chem_comp.Formula_weight 131.173 _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 1GMK _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 CC(C)CC(C(=O)O)N SMILES 'OpenEye OEToolkits' 1.5.0 34632 DLE CC(C)C[C@@H](N)C(O)=O SMILES_CANONICAL CACTVS 3.341 34632 DLE CC(C)C[C@H](C(=O)O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 34632 DLE CC(C)C[CH](N)C(O)=O SMILES CACTVS 3.341 34632 DLE InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t5-/m1/s1 InChI InChI 1.03 34632 DLE O=C(O)C(N)CC(C)C SMILES ACDLabs 10.04 34632 DLE ROHFNLRQFUQHCH-RXMQYKEDSA-N InChIKey InChI 1.03 34632 DLE 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 '(2R)-2-amino-4-methyl-pentanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 34632 DLE D-leucine 'SYSTEMATIC NAME' ACDLabs 10.04 34632 DLE 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 N N . . . . 13.228 . -0.750 . 7.284 . 1.579 0.865 -0.459 1 . 34632 DLE CA CA CA CA . C . . R 0 . . . 1 N N . . . . 12.726 . -1.779 . 8.236 . 0.165 0.466 -0.464 2 . 34632 DLE CB CB CB CB . C . . N 0 . . . 1 N N . . . . 11.198 . -1.770 . 8.316 . -0.068 -0.596 0.610 3 . 34632 DLE CG CG CG CG . C . . N 0 . . . 1 N N . . . . 10.552 . -0.587 . 9.017 . 0.176 0.012 1.992 4 . 34632 DLE CD1 CD1 CD1 CD1 . C . . N 0 . . . 1 N N . . . . 9.440 . 0.069 . 8.179 . -0.879 1.083 2.272 5 . 34632 DLE CD2 CD2 CD2 CD2 . C . . N 0 . . . 1 N N . . . . 9.991 . -1.069 . 10.349 . 0.086 -1.083 3.055 6 . 34632 DLE C C C C . C . . N 0 . . . 1 N N . . . . 13.370 . -1.627 . 9.629 . -0.192 -0.096 -1.815 7 . 34632 DLE O O O O . O . . N 0 . . . 1 N N . . . . 13.261 . -0.584 . 10.279 . 0.647 -0.660 -2.477 8 . 34632 DLE OXT OXT OXT OXT . O . . N 0 . . . 1 N Y . . . . 14.037 . -2.675 . 10.093 . -1.444 0.027 -2.284 9 . 34632 DLE H H H H . H . . N 0 . . . 1 N N . . . . 14.246 . -0.756 . 7.230 . 1.708 1.485 -1.245 10 . 34632 DLE H2 H2 H2 HN2 . H . . N 0 . . . 1 N Y . . . . 12.871 . 0.177 . 7.514 . 2.115 0.033 -0.655 11 . 34632 DLE HA HA HA HA . H . . N 0 . . . 1 N N . . . . 13.031 . -2.775 . 7.839 . -0.457 1.336 -0.256 12 . 34632 DLE HB2 HB2 HB2 1HB . H . . N 0 . . . 1 N N . . . . 10.771 . -1.873 . 7.291 . 0.617 -1.429 0.452 13 . 34632 DLE HB3 HB3 HB3 2HB . H . . N 0 . . . 1 N N . . . . 10.844 . -2.718 . 8.783 . -1.095 -0.955 0.548 14 . 34632 DLE HG HG HG HG . H . . N 0 . . . 1 N N . . . . 11.330 . 0.195 . 9.171 . 1.168 0.463 2.019 15 . 34632 DLE HD11 HD11 HD11 1HD1 . H . . N 0 . . . 0 N N . . . . 8.965 . 0.937 . 8.693 . -0.704 1.517 3.256 16 . 34632 DLE HD12 HD12 HD12 2HD1 . H . . N 0 . . . 0 N N . . . . 9.818 . 0.360 . 7.171 . -0.814 1.864 1.514 17 . 34632 DLE HD13 HD13 HD13 3HD1 . H . . N 0 . . . 0 N N . . . . 8.673 . -0.681 . 7.874 . -1.871 0.631 2.244 18 . 34632 DLE HD21 HD21 HD21 1HD2 . H . . N 0 . . . 0 N N . . . . 9.516 . -0.200 . 10.863 . -0.930 -1.475 3.088 19 . 34632 DLE HD22 HD22 HD22 2HD2 . H . . N 0 . . . 0 N N . . . . 9.295 . -1.932 . 10.234 . 0.777 -1.889 2.807 20 . 34632 DLE HD23 HD23 HD23 3HD2 . H . . N 0 . . . 0 N N . . . . 10.758 . -1.575 . 10.980 . 0.347 -0.668 4.028 21 . 34632 DLE HXT HXT HXT HXT . H . . N 0 . . . 1 N Y . . . . 14.433 . -2.581 . 10.951 . -1.674 -0.334 -3.150 22 . 34632 DLE 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 N N 1 . 34632 DLE 2 . SING N H N N 2 . 34632 DLE 3 . SING N H2 N N 3 . 34632 DLE 4 . SING CA CB N N 4 . 34632 DLE 5 . SING CA C N N 5 . 34632 DLE 6 . SING CA HA N N 6 . 34632 DLE 7 . SING CB CG N N 7 . 34632 DLE 8 . SING CB HB2 N N 8 . 34632 DLE 9 . SING CB HB3 N N 9 . 34632 DLE 10 . SING CG CD1 N N 10 . 34632 DLE 11 . SING CG CD2 N N 11 . 34632 DLE 12 . SING CG HG N N 12 . 34632 DLE 13 . SING CD1 HD11 N N 13 . 34632 DLE 14 . SING CD1 HD12 N N 14 . 34632 DLE 15 . SING CD1 HD13 N N 15 . 34632 DLE 16 . SING CD2 HD21 N N 16 . 34632 DLE 17 . SING CD2 HD22 N N 17 . 34632 DLE 18 . SING CD2 HD23 N N 18 . 34632 DLE 19 . DOUB C O N N 19 . 34632 DLE 20 . SING C OXT N N 20 . 34632 DLE 21 . SING OXT HXT N N 21 . 34632 DLE stop_ save_ save_chem_comp_NH2 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_NH2 _Chem_comp.Entry_ID 34632 _Chem_comp.ID NH2 _Chem_comp.Provenance PDB _Chem_comp.Name 'AMINO GROUP' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code NH2 _Chem_comp.PDB_code NH2 _Chem_comp.Ambiguous_flag yes _Chem_comp.Initial_date 2020-07-10 _Chem_comp.Modified_date 2020-07-10 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code NH2 _Chem_comp.Number_atoms_all 3 _Chem_comp.Number_atoms_nh 1 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1/H3N/h1H3 _Chem_comp.Mon_nstd_flag no _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 . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'H2 N' _Chem_comp.Formula_weight 16.023 _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 'OpenEye OEToolkits' _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 2FLY _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 InChI=1/H3N/h1H3 InChI InChI 1.02b 34632 NH2 N SMILES ACDLabs 10.04 34632 NH2 QGZKDVFQNNGYKY-UHFFFAOYAF InChIKey InChI 1.02b 34632 NH2 [NH2] SMILES CACTVS 3.341 34632 NH2 [NH2] SMILES 'OpenEye OEToolkits' 1.5.0 34632 NH2 [NH2] SMILES_CANONICAL CACTVS 3.341 34632 NH2 [NH2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 34632 NH2 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 ammonia 'SYSTEMATIC NAME' ACDLabs 10.04 34632 NH2 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 N N . . . . 10.091 . 8.978 . -7.810 . 0.000 0.000 0.000 1 . 34632 NH2 HN1 HN1 HN1 1HN . H . . N 0 . . . 1 N N . . . . 9.517 . 8.769 . -7.044 . -0.385 -0.545 -0.771 2 . 34632 NH2 HN2 HN2 HN2 2HN . H . . N 0 . . . 1 N N . . . . 10.323 . 9.890 . -8.082 . 1.020 0.000 0.000 3 . 34632 NH2 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 HN1 N N 1 . 34632 NH2 2 . SING N HN2 N N 2 . 34632 NH2 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 34632 _Sample.ID 1 _Sample.Name . _Sample.Type micelle _Sample.Sub_type . _Sample.Details '2 mM PHE-VAL-PRO-TRP-PHE-SER-LYS-PHE-DLE-GLY-ARG-ILE-LEU-NH2, 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 PHE-VAL-PRO-TRP-PHE-SER-LYS-PHE-DLE-GLY-ARG-ILE-LEU-NH2 'natural abundance' 1 $assembly 1 $entity_1 . . 2 . . mM . . . . 34632 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 34632 _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 34632 1 pH 5.0 . pH 34632 1 pressure 1 . atm 34632 1 temperature 298 . K 34632 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 34632 _Software.ID 1 _Software.Type . _Software.Name 'Insight II' _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Accelrys Software Inc.' . . 34632 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID refinement . 34632 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 34632 _Software.ID 2 _Software.Type . _Software.Name CYANA _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 34632 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'structure calculation' . 34632 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 34632 _Software.ID 3 _Software.Type . _Software.Name XEASY _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bartels et al.' . . 34632 3 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 34632 3 'peak picking' . 34632 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 34632 _Software.ID 4 _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' . . 34632 4 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 34632 4 processing . 34632 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 34632 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE NEO' _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 34632 _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 NEO' . 700 . . . 34632 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 34632 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_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.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 1D-1H no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34632 1 2 '2D 1H-1H NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34632 1 3 '2D 1H-1H TOCSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34632 1 4 '2D 1H-1H COSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34632 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 34632 _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 DSS 'methyl protons' . . . . ppm 0 na indirect 0.251449530 . . . . . 34632 1 H 1 DSS 'methyl protons' . . . . ppm 0 internal direct 1 . . . . . 34632 1 N 15 DSS 'methyl protons' . . . . ppm 0 na indirect 0.101329118 . . . . . 34632 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 34632 _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 1D-1H . . . 34632 1 2 '2D 1H-1H NOESY' . . . 34632 1 3 '2D 1H-1H TOCSY' . . . 34632 1 4 '2D 1H-1H COSY' . . . 34632 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 PHE HA H 1 4.408 0.002 . . . . . . A 1 PHE HA . 34632 1 2 . 1 . 1 1 1 PHE HB2 H 1 3.124 0.000 . . . . . . A 1 PHE HB2 . 34632 1 3 . 1 . 1 1 1 PHE HB3 H 1 3.200 0.001 . . . . . . A 1 PHE HB3 . 34632 1 4 . 1 . 1 1 1 PHE HD1 H 1 7.300 0.000 . . . . . . A 1 PHE HD1 . 34632 1 5 . 1 . 1 1 1 PHE HD2 H 1 7.300 0.000 . . . . . . A 1 PHE HD2 . 34632 1 6 . 1 . 1 2 2 VAL H H 1 7.512 0.000 . . . . . . A 2 VAL H . 34632 1 7 . 1 . 1 2 2 VAL HA H 1 4.185 0.000 . . . . . . A 2 VAL HA . 34632 1 8 . 1 . 1 2 2 VAL HB H 1 1.673 0.001 . . . . . . A 2 VAL HB . 34632 1 9 . 1 . 1 2 2 VAL HG11 H 1 0.612 0.000 . . . . . . A 2 VAL HG11 . 34632 1 10 . 1 . 1 2 2 VAL HG12 H 1 0.612 0.000 . . . . . . A 2 VAL HG12 . 34632 1 11 . 1 . 1 2 2 VAL HG13 H 1 0.612 0.000 . . . . . . A 2 VAL HG13 . 34632 1 12 . 1 . 1 2 2 VAL HG21 H 1 0.612 0.000 . . . . . . A 2 VAL HG21 . 34632 1 13 . 1 . 1 2 2 VAL HG22 H 1 0.612 0.000 . . . . . . A 2 VAL HG22 . 34632 1 14 . 1 . 1 2 2 VAL HG23 H 1 0.612 0.000 . . . . . . A 2 VAL HG23 . 34632 1 15 . 1 . 1 3 3 PRO HA H 1 4.324 0.000 . . . . . . A 3 PRO HA . 34632 1 16 . 1 . 1 3 3 PRO HB2 H 1 2.174 0.000 . . . . . . A 3 PRO HB2 . 34632 1 17 . 1 . 1 3 3 PRO HB3 H 1 2.174 0.000 . . . . . . A 3 PRO HB3 . 34632 1 18 . 1 . 1 3 3 PRO HG2 H 1 1.950 0.001 . . . . . . A 3 PRO HG2 . 34632 1 19 . 1 . 1 3 3 PRO HG3 H 1 1.950 0.001 . . . . . . A 3 PRO HG3 . 34632 1 20 . 1 . 1 3 3 PRO HD2 H 1 3.575 0.000 . . . . . . A 3 PRO HD2 . 34632 1 21 . 1 . 1 3 3 PRO HD3 H 1 3.658 0.000 . . . . . . A 3 PRO HD3 . 34632 1 22 . 1 . 1 4 4 TRP H H 1 7.414 0.000 . . . . . . A 4 TRP H . 34632 1 23 . 1 . 1 4 4 TRP HA H 1 4.313 0.000 . . . . . . A 4 TRP HA . 34632 1 24 . 1 . 1 4 4 TRP HB2 H 1 3.065 0.000 . . . . . . A 4 TRP HB2 . 34632 1 25 . 1 . 1 4 4 TRP HB3 H 1 3.154 0.000 . . . . . . A 4 TRP HB3 . 34632 1 26 . 1 . 1 4 4 TRP HD1 H 1 7.251 0.001 . . . . . . A 4 TRP HD1 . 34632 1 27 . 1 . 1 4 4 TRP HE1 H 1 9.946 0.001 . . . . . . A 4 TRP HE1 . 34632 1 28 . 1 . 1 4 4 TRP HE3 H 1 7.184 0.000 . . . . . . A 4 TRP HE3 . 34632 1 29 . 1 . 1 4 4 TRP HZ2 H 1 7.344 0.000 . . . . . . A 4 TRP HZ2 . 34632 1 30 . 1 . 1 4 4 TRP HZ3 H 1 6.896 0.005 . . . . . . A 4 TRP HZ3 . 34632 1 31 . 1 . 1 4 4 TRP HH2 H 1 7.006 0.001 . . . . . . A 4 TRP HH2 . 34632 1 32 . 1 . 1 5 5 PHE H H 1 7.489 0.000 . . . . . . A 5 PHE H . 34632 1 33 . 1 . 1 5 5 PHE HA H 1 4.418 0.000 . . . . . . A 5 PHE HA . 34632 1 34 . 1 . 1 5 5 PHE HB2 H 1 2.881 0.000 . . . . . . A 5 PHE HB2 . 34632 1 35 . 1 . 1 5 5 PHE HB3 H 1 3.115 0.000 . . . . . . A 5 PHE HB3 . 34632 1 36 . 1 . 1 5 5 PHE HD1 H 1 7.142 0.000 . . . . . . A 5 PHE HD1 . 34632 1 37 . 1 . 1 5 5 PHE HD2 H 1 7.142 0.000 . . . . . . A 5 PHE HD2 . 34632 1 38 . 1 . 1 5 5 PHE HE1 H 1 7.190 0.000 . . . . . . A 5 PHE HE1 . 34632 1 39 . 1 . 1 5 5 PHE HE2 H 1 7.190 0.000 . . . . . . A 5 PHE HE2 . 34632 1 40 . 1 . 1 6 6 SER H H 1 8.067 0.000 . . . . . . A 6 SER H . 34632 1 41 . 1 . 1 6 6 SER HA H 1 4.236 0.004 . . . . . . A 6 SER HA . 34632 1 42 . 1 . 1 6 6 SER HB2 H 1 3.936 0.001 . . . . . . A 6 SER HB2 . 34632 1 43 . 1 . 1 6 6 SER HB3 H 1 3.936 0.001 . . . . . . A 6 SER HB3 . 34632 1 44 . 1 . 1 7 7 LYS H H 1 7.791 0.000 . . . . . . A 7 LYS H . 34632 1 45 . 1 . 1 7 7 LYS HA H 1 4.170 0.004 . . . . . . A 7 LYS HA . 34632 1 46 . 1 . 1 7 7 LYS HB2 H 1 1.705 0.002 . . . . . . A 7 LYS HB2 . 34632 1 47 . 1 . 1 7 7 LYS HB3 H 1 1.705 0.002 . . . . . . A 7 LYS HB3 . 34632 1 48 . 1 . 1 7 7 LYS HG2 H 1 1.212 0.000 . . . . . . A 7 LYS HG2 . 34632 1 49 . 1 . 1 7 7 LYS HG3 H 1 1.212 0.000 . . . . . . A 7 LYS HG3 . 34632 1 50 . 1 . 1 7 7 LYS HD2 H 1 1.542 0.001 . . . . . . A 7 LYS HD2 . 34632 1 51 . 1 . 1 7 7 LYS HD3 H 1 1.542 0.001 . . . . . . A 7 LYS HD3 . 34632 1 52 . 1 . 1 7 7 LYS HE2 H 1 2.856 0.002 . . . . . . A 7 LYS HE2 . 34632 1 53 . 1 . 1 7 7 LYS HE3 H 1 2.856 0.002 . . . . . . A 7 LYS HE3 . 34632 1 54 . 1 . 1 7 7 LYS HZ1 H 1 7.338 0.000 . . . . . . A 7 LYS HZ1 . 34632 1 55 . 1 . 1 7 7 LYS HZ2 H 1 7.338 0.000 . . . . . . A 7 LYS HZ2 . 34632 1 56 . 1 . 1 7 7 LYS HZ3 H 1 7.338 0.000 . . . . . . A 7 LYS HZ3 . 34632 1 57 . 1 . 1 8 8 PHE H H 1 7.901 0.001 . . . . . . A 8 PHE H . 34632 1 58 . 1 . 1 8 8 PHE HA H 1 4.489 0.000 . . . . . . A 8 PHE HA . 34632 1 59 . 1 . 1 8 8 PHE HB2 H 1 3.013 0.001 . . . . . . A 8 PHE HB2 . 34632 1 60 . 1 . 1 8 8 PHE HB3 H 1 3.013 0.001 . . . . . . A 8 PHE HB3 . 34632 1 61 . 1 . 1 8 8 PHE HD1 H 1 7.150 0.000 . . . . . . A 8 PHE HD1 . 34632 1 62 . 1 . 1 8 8 PHE HD2 H 1 7.150 0.000 . . . . . . A 8 PHE HD2 . 34632 1 63 . 1 . 1 8 8 PHE HE1 H 1 7.194 0.000 . . . . . . A 8 PHE HE1 . 34632 1 64 . 1 . 1 8 8 PHE HE2 H 1 7.194 0.000 . . . . . . A 8 PHE HE2 . 34632 1 65 . 1 . 1 9 9 DLE H H 1 8.485 0.000 . . . . . . A 9 DLE H . 34632 1 66 . 1 . 1 9 9 DLE HA H 1 4.085 0.000 . . . . . . A 9 DLE HA . 34632 1 67 . 1 . 1 9 9 DLE HB2 H 1 1.532 0.001 . . . . . . A 9 DLE HB2 . 34632 1 68 . 1 . 1 9 9 DLE HB3 H 1 1.703 0.001 . . . . . . A 9 DLE HB3 . 34632 1 69 . 1 . 1 9 9 DLE HD11 H 1 0.701 0.000 . . . . . . A 9 DLE HD11 . 34632 1 70 . 1 . 1 9 9 DLE HD12 H 1 0.701 0.000 . . . . . . A 9 DLE HD12 . 34632 1 71 . 1 . 1 9 9 DLE HD13 H 1 0.701 0.000 . . . . . . A 9 DLE HD13 . 34632 1 72 . 1 . 1 9 9 DLE HD21 H 1 0.769 0.001 . . . . . . A 9 DLE HD21 . 34632 1 73 . 1 . 1 9 9 DLE HD22 H 1 0.769 0.001 . . . . . . A 9 DLE HD22 . 34632 1 74 . 1 . 1 9 9 DLE HD23 H 1 0.769 0.001 . . . . . . A 9 DLE HD23 . 34632 1 75 . 1 . 1 9 9 DLE HG H 1 1.472 0.726 . . . . . . A 9 DLE HG . 34632 1 76 . 1 . 1 10 10 GLY H H 1 8.307 0.001 . . . . . . A 10 GLY H . 34632 1 77 . 1 . 1 10 10 GLY HA2 H 1 3.785 0.001 . . . . . . A 10 GLY HA2 . 34632 1 78 . 1 . 1 10 10 GLY HA3 H 1 3.849 0.000 . . . . . . A 10 GLY HA3 . 34632 1 79 . 1 . 1 11 11 ARG H H 1 7.998 0.000 . . . . . . A 11 ARG H . 34632 1 80 . 1 . 1 11 11 ARG HA H 1 4.172 0.000 . . . . . . A 11 ARG HA . 34632 1 81 . 1 . 1 11 11 ARG HB2 H 1 1.892 0.000 . . . . . . A 11 ARG HB2 . 34632 1 82 . 1 . 1 11 11 ARG HB3 H 1 1.892 0.000 . . . . . . A 11 ARG HB3 . 34632 1 83 . 1 . 1 11 11 ARG HG2 H 1 1.724 0.000 . . . . . . A 11 ARG HG2 . 34632 1 84 . 1 . 1 11 11 ARG HG3 H 1 1.724 0.000 . . . . . . A 11 ARG HG3 . 34632 1 85 . 1 . 1 11 11 ARG HD2 H 1 3.149 0.000 . . . . . . A 11 ARG HD2 . 34632 1 86 . 1 . 1 11 11 ARG HD3 H 1 3.197 0.000 . . . . . . A 11 ARG HD3 . 34632 1 87 . 1 . 1 12 12 ILE H H 1 7.420 0.000 . . . . . . A 12 ILE H . 34632 1 88 . 1 . 1 12 12 ILE HA H 1 4.030 0.001 . . . . . . A 12 ILE HA . 34632 1 89 . 1 . 1 12 12 ILE HB H 1 1.800 0.001 . . . . . . A 12 ILE HB . 34632 1 90 . 1 . 1 12 12 ILE HG12 H 1 1.116 0.001 . . . . . . A 12 ILE HG12 . 34632 1 91 . 1 . 1 12 12 ILE HG13 H 1 1.332 0.001 . . . . . . A 12 ILE HG13 . 34632 1 92 . 1 . 1 12 12 ILE HG21 H 1 0.843 0.000 . . . . . . A 12 ILE HG21 . 34632 1 93 . 1 . 1 12 12 ILE HG22 H 1 0.843 0.000 . . . . . . A 12 ILE HG22 . 34632 1 94 . 1 . 1 12 12 ILE HG23 H 1 0.843 0.000 . . . . . . A 12 ILE HG23 . 34632 1 95 . 1 . 1 12 12 ILE HD11 H 1 0.748 0.001 . . . . . . A 12 ILE HD11 . 34632 1 96 . 1 . 1 12 12 ILE HD12 H 1 0.748 0.001 . . . . . . A 12 ILE HD12 . 34632 1 97 . 1 . 1 12 12 ILE HD13 H 1 0.748 0.001 . . . . . . A 12 ILE HD13 . 34632 1 98 . 1 . 1 13 13 LEU H H 1 8.009 0.000 . . . . . . A 13 LEU H . 34632 1 99 . 1 . 1 13 13 LEU HA H 1 4.272 0.000 . . . . . . A 13 LEU HA . 34632 1 100 . 1 . 1 13 13 LEU HB2 H 1 1.647 0.000 . . . . . . A 13 LEU HB2 . 34632 1 101 . 1 . 1 13 13 LEU HB3 H 1 1.647 0.000 . . . . . . A 13 LEU HB3 . 34632 1 102 . 1 . 1 13 13 LEU HG H 1 1.537 0.000 . . . . . . A 13 LEU HG . 34632 1 103 . 1 . 1 13 13 LEU HD11 H 1 0.870 0.001 . . . . . . A 13 LEU HD11 . 34632 1 104 . 1 . 1 13 13 LEU HD12 H 1 0.870 0.001 . . . . . . A 13 LEU HD12 . 34632 1 105 . 1 . 1 13 13 LEU HD13 H 1 0.870 0.001 . . . . . . A 13 LEU HD13 . 34632 1 106 . 1 . 1 13 13 LEU HD21 H 1 0.870 0.001 . . . . . . A 13 LEU HD21 . 34632 1 107 . 1 . 1 13 13 LEU HD22 H 1 0.870 0.001 . . . . . . A 13 LEU HD22 . 34632 1 108 . 1 . 1 13 13 LEU HD23 H 1 0.870 0.001 . . . . . . A 13 LEU HD23 . 34632 1 109 . 1 . 1 14 14 NH2 HN1 H 1 7.066 0.000 . . . . . . A 14 NH2 HN1 . 34632 1 110 . 1 . 1 14 14 NH2 HN2 H 1 6.933 0.000 . . . . . . A 14 NH2 HN2 . 34632 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 34632 _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 1H-1H NOESY' _Spectral_peak_list.Experiment_class . _Spectral_peak_list.Experiment_type . _Spectral_peak_list.Number_of_spectral_dimensions 2 _Spectral_peak_list.Chemical_shift_list . _Spectral_peak_list.Assigned_chem_shift_list_ID 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 H1 #INAME 2 H1 2 9.947 9.947 1 U 2.274e+05 1.02e+04 a 0 76 76 0 4 7.251 9.947 1 U 2.237e+05 5.45e+02 a 0 72 76 0 6 7.344 7.344 1 U 3.415e+06 2.62e+04 a 0 79 79 0 8 9.947 7.344 1 U 4.150e+04 2.85e+03 a 0 76 79 0 9 9.947 7.251 1 U 8.263e+04 6.00e+03 a 0 76 72 0 11 7.344 9.947 1 U 1.088e+05 5.13e+02 a 0 79 76 0 14 3.154 7.184 1 U 7.837e+05 3.50e+03 a 0 64 73 0 15 3.065 7.184 1 U 1.793e+05 6.19e+03 a 0 63 73 0 17 7.006 7.344 1 U 3.789e+05 1.65e+03 a 0 80 79 0 18 7.006 7.006 1 U 1.698e+06 7.16e+03 a 0 80 80 0 19 6.891 7.344 1 U 8.709e+04 5.91e+02 a 0 77 79 0 20 6.891 6.900 1 U 1.467e+06 5.56e+03 a 0 77 77 0 21 7.009 6.900 1 U 4.009e+05 2.81e+03 a 0 80 77 0 22 6.891 7.006 1 U 4.401e+05 1.24e+03 a 0 77 80 0 23 7.344 6.900 1 U 6.101e+04 4.43e+02 a 0 79 77 0 24 7.184 6.900 1 U 3.394e+05 1.71e+03 a 0 73 77 0 25 7.184 7.184 1 U 7.567e+06 1.85e+05 a 0 73 73 0 26 7.344 7.006 1 U 3.074e+05 1.34e+03 a 0 79 80 0 27 7.184 7.006 1 U 7.159e+04 1.62e+03 a 0 73 80 0 28 7.251 7.251 1 U 8.262e+06 3.73e+04 a 0 72 72 0 29 3.065 7.251 1 U 1.631e+05 1.95e+03 a 0 63 72 0 30 3.154 7.251 1 U 2.493e+05 1.77e+03 a 0 64 72 0 31 4.313 7.251 1 U 1.688e+05 4.18e+02 a 0 61 72 0 32 4.313 7.184 1 U 1.788e+05 8.15e+02 a 0 61 73 0 34 7.414 7.414 1 U 1.559e+06 9.96e+03 a 0 59 59 0 35 3.154 7.414 1 U 1.859e+05 8.64e+02 a 0 64 59 0 36 3.065 7.414 1 U 1.604e+05 1.03e+03 a 0 63 59 0 37 4.313 7.489 1 U 1.345e+05 6.93e+02 a 0 61 83 0 38 4.418 7.489 1 U 1.631e+05 3.09e+03 a 0 85 83 0 39 3.115 7.489 1 U 2.894e+05 1.76e+03 a 0 88 83 0 40 2.881 7.489 1 U 1.704e+05 4.61e+02 a 0 87 83 0 41 7.489 7.489 1 U 8.388e+05 1.46e+04 a 0 83 83 0 43 4.418 7.142 1 U 2.587e+05 2.43e+03 a 0 85 102 0 44 4.234 8.067 1 U 1.660e+05 8.14e+02 a 0 108 106 0 46 3.936 8.067 1 U 2.807e+05 4.72e+02 a 0 112 106 0 48 4.418 8.067 1 U 1.187e+05 4.72e+02 a 0 85 106 0 49 3.115 7.142 1 U 5.090e+05 4.28e+03 a 0 88 102 0 50 2.881 7.142 1 U 3.130e+05 1.43e+03 a 0 87 102 0 51 3.115 8.067 1 U 1.063e+05 6.65e+02 a 0 88 106 0 52 2.881 8.067 1 U 7.862e+04 4.81e+02 a 0 87 106 0 56 8.067 8.067 1 U 8.208e+05 2.01e+03 a 0 106 106 0 58 2.857 7.338 1 U 1.484e+05 5.91e+02 a 0 134 139 0 59 4.185 7.512 1 U 1.154e+05 4.92e+02 a 0 27 25 0 60 1.672 7.512 1 U 1.436e+05 4.93e+02 a 0 29 25 0 61 0.612 7.512 1 U 4.626e+05 5.01e+02 a 0 40 25 0 65 4.166 7.791 1 U 1.510e+05 9.34e+02 a 0 118 116 0 67 1.705 7.791 1 U 2.737e+05 5.84e+02 a 0 122 116 0 68 1.543 7.791 1 U 3.528e+04 5.01e+02 a 0 130 116 0 69 1.212 7.791 1 U 4.523e+04 5.57e+02 a 0 126 116 0 71 1.212 7.338 1 U 5.630e+02 5.58e+02 a 0 0 139 0 72 1.543 7.338 1 U 4.975e+04 5.63e+02 a 0 130 139 0 73 1.705 7.338 1 U 2.315e+03 7.17e+02 a 0 0 139 0 74 3.936 7.791 1 U 9.094e+04 4.67e+02 a 0 112 116 0 75 4.234 7.791 1 U 9.888e+04 1.18e+03 a 0 108 116 0 76 4.408 7.512 1 U 3.712e+05 1.59e+03 a 0 4 25 0 77 3.199 7.512 1 U 6.694e+04 1.02e+03 a 0 7 25 0 79 4.166 7.901 1 U 9.884e+04 5.95e+02 a 0 118 142 0 80 4.489 7.901 1 U 1.198e+05 6.16e+02 a 0 144 142 0 81 3.013 7.901 1 U 4.168e+05 6.22e+02 a 0 148 142 0 82 1.705 7.901 1 U 1.631e+05 6.21e+02 a 0 122 142 0 83 4.489 8.485 1 U 1.746e+05 5.31e+02 a 0 144 165 0 84 3.013 8.485 1 U 1.497e+05 5.57e+02 a 0 148 165 0 85 1.704 8.485 1 U 1.003e+05 5.33e+02 a 0 170 165 0 86 1.531 8.485 1 U 6.985e+04 5.43e+02 a 0 169 165 0 87 1.129 8.485 1 U 6.406e+04 5.61e+02 a 0 173 165 0 88 0.769 8.485 1 U 6.311e+04 7.00e+02 a 0 175 165 0 89 0.701 8.485 1 U 8.293e+04 5.53e+02 a 0 174 165 0 90 4.085 8.485 1 U 1.564e+05 5.31e+02 a 0 167 165 0 91 4.085 8.307 1 U 9.466e+04 5.32e+02 a 0 167 187 0 92 3.849 8.307 1 U 3.281e+05 1.94e+03 a 0 190 187 0 93 3.785 8.307 1 U 2.497e+05 1.51e+03 a 0 189 187 0 94 1.704 8.307 1 U 4.331e+04 6.13e+02 a 0 170 187 0 95 1.531 8.307 1 U 3.042e+04 5.77e+02 a 0 169 187 0 96 0.701 8.307 1 U 2.466e+04 4.68e+02 a 0 174 187 0 97 3.785 7.998 1 U 9.583e+04 1.05e+03 a 0 189 194 0 98 3.849 7.998 1 U 9.952e+04 8.78e+02 a 0 190 194 0 99 4.172 7.998 1 U 1.563e+05 4.25e+02 a 0 196 194 0 100 1.892 7.998 1 U 3.224e+05 9.44e+02 a 0 200 194 0 103 4.272 8.009 1 U 1.753e+05 6.96e+02 a 0 243 241 0 105 3.124 7.512 1 U 1.174e+05 2.38e+03 a 0 6 25 0 106 3.199 7.300 1 U 1.945e+05 1.59e+03 a 0 7 21 0 107 3.124 7.300 1 U 2.408e+05 1.90e+03 a 0 6 21 0 108 1.543 7.901 1 U 2.280e+04 6.38e+02 a 0 130 142 0 109 0.769 8.307 1 U 1.266e+04 4.29e+02 a 0 175 187 0 110 4.172 7.420 1 U 9.772e+04 4.99e+02 a 0 196 220 0 111 4.030 7.420 1 U 6.645e+04 2.55e+03 a 0 222 220 0 112 1.800 7.420 1 U 2.657e+05 1.23e+03 a 0 224 220 0 113 1.332 7.420 1 U 1.110e+05 5.08e+02 a 0 232 220 0 114 1.116 7.420 1 U 1.317e+05 4.74e+02 a 0 231 220 0 117 1.892 7.420 1 U 1.560e+05 2.11e+03 a 0 200 220 0 120 1.332 8.009 1 U 4.707e+04 5.77e+02 a 0 232 241 0 121 1.116 8.009 1 U 5.455e+04 5.52e+02 a 0 231 241 0 122 4.030 8.009 1 U 4.562e+04 2.11e+03 a 0 222 241 0 123 1.800 8.009 1 U 2.522e+05 1.55e+03 a 0 224 241 0 124 1.647 8.009 1 U 5.217e+05 1.91e+03 a 0 247 241 0 125 1.537 8.009 1 U 2.121e+05 1.22e+03 a 0 249 241 0 127 0.871 8.009 1 U 8.272e+04 3.11e+03 a 0 260 241 0 129 4.313 8.067 1 U 5.263e+04 7.52e+02 a 0 61 106 0 130 4.489 8.307 1 U 2.472e+04 4.66e+02 a 0 144 187 0 131 4.408 7.300 1 U 2.011e+05 7.79e+02 a 0 4 21 0 132 4.418 7.190 1 U 2.197e+05 3.20e+03 a 0 85 103 0 133 2.881 7.190 1 U 1.592e+05 1.49e+03 a 0 87 103 0 134 8.485 8.485 1 U 4.745e+05 8.74e+02 a 0 165 165 0 135 8.307 8.307 1 U 5.729e+05 2.16e+03 a 0 187 187 0 136 7.901 7.901 1 U 7.019e+05 1.78e+03 a 0 142 142 0 137 7.791 7.791 1 U 8.874e+05 2.26e+03 a 0 116 116 0 138 7.512 7.512 1 U 1.246e+06 6.68e+03 a 0 25 25 0 139 7.420 7.420 1 U 1.244e+06 8.89e+03 a 0 220 220 0 140 7.300 7.300 1 U 6.379e+06 4.23e+04 a 0 21 21 0 141 4.489 4.489 1 U 4.177e+05 1.36e+03 a 0 144 144 0 142 4.418 4.418 1 U 1.147e+06 1.26e+04 a 0 85 85 0 143 4.313 4.313 1 U 2.299e+06 2.23e+04 a 0 61 61 0 144 4.234 4.234 1 U 2.201e+06 9.09e+03 a 0 108 108 0 145 4.166 4.174 1 U 1.484e+06 2.97e+04 a 0 118 118 0 146 4.085 4.085 1 U 6.475e+05 5.13e+03 a 0 167 167 0 147 4.172 4.172 1 U 3.032e+06 1.91e+04 a 0 196 196 0 148 4.185 4.185 1 U 2.608e+06 1.97e+04 a 0 27 27 0 149 4.030 4.030 1 U 1.141e+06 1.36e+04 a 0 222 222 0 150 3.849 3.849 1 U 1.109e+06 1.05e+04 a 0 190 190 0 151 3.785 3.785 1 U 1.194e+06 1.17e+04 a 0 189 189 0 152 3.115 3.115 1 U 2.343e+06 2.27e+04 a 0 88 88 0 153 2.881 2.881 1 U 1.386e+06 2.11e+04 a 0 87 87 0 154 2.857 2.857 1 U 4.455e+06 1.56e+04 a 0 134 134 0 155 3.658 7.414 1 U 2.188e+04 5.47e+02 a 0 55 59 0 156 3.575 7.414 1 U 2.632e+04 5.78e+02 a 0 54 59 0 157 2.174 7.414 1 U 4.082e+04 5.68e+02 a 0 49 59 0 158 3.658 3.658 1 U 7.116e+05 8.10e+03 a 0 55 55 0 159 3.575 3.575 1 U 7.920e+05 4.18e+03 a 0 54 54 0 160 1.950 7.414 1 U 1.748e+05 1.68e+03 a 0 53 59 0 161 2.174 2.174 1 U 8.493e+05 2.40e+03 a 0 49 49 0 162 1.950 1.950 1 U 4.643e+06 5.72e+03 a 0 53 53 0 164 4.489 7.194 1 U 3.416e+05 2.45e+03 a 0 144 162 0 165 4.489 7.150 1 U 1.165e+05 2.31e+03 a 0 144 161 0 166 3.115 7.190 1 U 1.578e+05 7.83e+03 a 0 88 103 0 167 3.013 7.194 1 U 7.213e+05 3.92e+03 a 0 148 162 0 168 3.013 7.150 1 U 3.126e+05 3.72e+03 a 0 148 161 0 171 1.892 1.892 1 U 3.201e+06 7.70e+03 a 0 200 200 0 172 3.197 7.998 1 U 1.796e+04 8.07e+02 a 0 207 194 0 173 3.149 7.998 1 U 2.382e+04 8.08e+02 a 0 206 194 0 174 1.724 7.998 1 U 1.725e+05 2.41e+03 a 0 204 194 0 176 0.843 7.420 1 U 1.386e+05 5.26e+02 a 0 225 220 0 177 0.748 7.420 1 U 9.125e+04 6.44e+02 a 0 234 220 0 178 0.843 8.009 1 U 1.927e+05 1.98e+03 a 0 225 241 0 179 0.748 8.009 1 U 7.519e+04 7.40e+02 a 0 234 241 0 180 3.658 7.251 1 U 2.011e+04 4.35e+02 a 0 55 72 0 181 3.575 7.251 1 U 2.531e+04 5.43e+02 a 0 54 72 0 182 4.234 7.901 1 U 2.260e+04 7.41e+02 a 0 108 142 0 183 4.418 7.901 1 U 3.244e+04 8.34e+02 a 0 85 142 0 184 4.418 7.791 1 U 2.658e+04 5.56e+02 a 0 85 116 0 185 4.313 7.791 1 U 4.727e+04 5.80e+02 a 0 61 116 0 186 1.950 7.251 1 U 1.022e+05 4.35e+02 a 0 53 72 0 187 2.174 7.251 1 U 2.150e+04 4.50e+02 a 0 49 72 0 188 4.166 8.307 1 U 2.433e+04 5.46e+02 a 0 118 187 0 189 1.950 7.183 1 U 6.046e+04 1.24e+03 a 0 53 73 0 190 2.174 7.183 1 U 1.695e+04 5.17e+02 a 0 49 73 0 191 1.672 7.251 1 U 2.700e+04 4.43e+02 a 0 29 72 0 192 8.009 8.009 1 U 1.110e+06 6.17e+03 a 0 241 241 0 193 7.998 7.998 1 U 1.232e+06 5.93e+03 a 0 194 194 0 194 7.190 7.190 1 U 7.268e+06 1.10e+05 a 0 103 103 0 195 7.194 7.194 1 U 7.268e+06 1.10e+05 a 0 162 162 0 196 7.150 7.150 1 U 6.347e+06 1.57e+05 a 0 161 161 0 197 8.485 8.307 1 U 9.822e+04 5.51e+02 a 0 165 187 0 198 8.307 8.485 1 U 1.152e+05 5.68e+02 a 0 187 165 0 199 8.067 7.791 1 U 1.146e+05 3.62e+02 a 0 106 116 0 200 7.791 8.067 1 U 1.204e+05 5.24e+02 a 0 116 106 0 201 7.998 8.307 1 U 8.970e+04 5.96e+02 a 0 194 187 0 202 8.307 7.998 1 U 8.024e+04 4.68e+02 a 0 187 194 0 204 8.485 8.485 1 U 4.745e+05 8.74e+02 a 0 165 165 0 205 7.901 8.485 1 U 5.960e+04 4.39e+02 a 0 142 165 0 206 7.901 7.791 1 U 1.453e+05 7.98e+02 a 0 142 116 0 207 7.791 7.901 1 U 1.367e+05 6.10e+02 a 0 116 142 0 208 8.067 7.900 1 U 1.285e+04 5.90e+02 a 0 106 142 0 209 7.901 8.067 1 U 1.750e+04 5.78e+02 a 0 142 106 0 210 8.485 7.998 1 U 1.009e+04 5.27e+02 a 0 165 194 0 211 7.998 8.485 1 U 1.802e+04 5.57e+02 a 0 194 165 0 212 8.485 7.194 1 U 7.813e+04 5.03e+02 a 0 165 162 0 213 8.485 7.150 1 U 2.825e+04 5.54e+02 a 0 165 161 0 214 7.194 8.485 1 U 5.360e+04 5.67e+02 a 0 162 165 0 215 7.338 7.338 1 U 3.116e+06 4.57e+04 a 0 139 139 0 216 8.067 7.489 1 U 1.132e+05 4.34e+02 a 0 106 83 0 217 7.489 8.067 1 U 1.079e+05 1.30e+03 a 0 83 106 0 218 7.300 7.512 1 U 8.128e+04 9.63e+02 a 0 21 25 0 219 7.512 7.300 1 U 6.614e+04 6.71e+02 a 0 25 21 0 220 7.489 7.190 1 U 8.768e+04 1.04e+03 a 0 83 103 0 221 7.489 7.142 1 U 9.245e+04 1.21e+03 a 0 83 102 0 222 7.142 7.489 1 U 1.228e+05 1.35e+03 a 0 102 83 0 223 7.190 7.489 1 U 1.308e+05 1.64e+03 a 0 103 83 0 224 7.414 7.251 1 U 9.323e+04 1.04e+03 a 0 59 72 0 225 7.251 7.414 1 U 4.786e+04 8.04e+02 a 0 72 59 0 226 7.414 7.184 1 U 7.084e+04 7.45e+02 a 0 59 73 0 227 7.184 7.414 1 U 9.050e+04 8.65e+02 a 0 73 59 0 228 6.891 7.185 1 U 5.593e+05 1.86e+03 a 0 77 73 0 229 8.067 7.190 1 U 2.195e+04 6.68e+02 a 0 106 103 0 230 8.067 7.142 1 U 4.031e+04 5.71e+02 a 0 106 102 0 231 7.142 8.067 1 U 4.451e+04 8.33e+02 a 0 102 106 0 232 7.190 8.067 1 U 3.718e+04 1.13e+03 a 0 103 106 0 233 7.194 7.901 1 U 1.182e+05 8.22e+02 a 0 162 142 0 234 7.150 7.901 1 U 3.388e+04 1.72e+03 a 0 161 142 0 235 7.902 7.150 1 U 3.505e+04 7.59e+02 a 0 142 161 0 236 7.901 7.194 1 U 1.053e+05 6.52e+02 a 0 142 162 0 237 7.150 7.791 1 U 2.774e+04 1.03e+03 a 0 161 116 0 238 7.194 7.791 1 U 5.840e+04 8.00e+02 a 0 162 116 0 239 7.791 7.150 1 U 6.868e+03 4.50e+02 a 0 116 161 0 240 7.791 7.194 1 U 1.402e+04 3.42e+02 a 0 116 162 0 241 7.489 7.414 1 U 1.040e+05 3.03e+03 a 0 83 59 0 242 7.414 7.489 1 U 1.480e+05 2.60e+03 a 0 59 83 0 245 3.936 3.936 1 U 8.113e+06 1.10e+05 a 0 112 112 0 246 3.785 3.849 1 U 6.546e+05 6.67e+03 a 0 189 190 0 247 3.849 3.785 1 U 8.997e+05 6.96e+03 a 0 190 189 0 248 3.658 3.575 1 U 5.450e+05 2.85e+03 a 0 55 54 0 249 3.575 3.658 1 U 4.787e+05 4.40e+03 a 0 54 55 0 250 3.199 3.201 1 U 2.370e+06 1.73e+04 a 0 7 7 0 251 3.124 3.124 1 U 2.692e+06 1.88e+04 a 0 6 6 0 252 3.199 3.124 1 U 1.745e+06 1.24e+04 a 0 7 6 0 253 3.124 3.201 1 U 1.570e+06 1.77e+04 a 0 6 7 0 254 3.197 3.197 1 U 2.370e+06 1.73e+04 a 0 207 207 0 255 3.149 3.149 1 U 3.148e+06 3.57e+04 a 0 206 206 0 256 3.154 3.154 1 U 3.148e+06 3.57e+04 a 0 64 64 0 257 3.065 3.065 1 U 9.307e+05 8.46e+03 a 0 63 63 0 258 3.013 3.013 1 U 2.504e+06 4.84e+03 a 0 148 148 0 259 1.800 1.800 1 U 1.681e+06 9.52e+03 a 0 224 224 0 260 1.543 1.541 1 U 2.281e+06 9.35e+04 a 0 130 130 0 261 1.531 1.532 1 U 2.864e+06 1.68e+04 a 0 169 169 0 262 1.537 1.537 1 U 2.281e+06 9.35e+04 a 0 249 249 0 265 1.704 1.703 1 U 3.633e+06 2.12e+04 a 0 170 170 0 266 1.332 1.332 1 U 2.411e+06 1.95e+04 a 0 232 232 0 267 1.212 1.212 1 U 1.669e+07 2.26e+05 a 0 126 126 0 268 1.116 1.116 1 U 1.183e+06 1.22e+04 a 0 231 231 0 269 1.129 1.129 1 U 1.039e+06 2.16e+04 a 0 173 173 0 270 0.871 0.871 1 U 1.289e+07 1.95e+05 a 0 260 260 0 271 0.843 0.843 1 U 1.654e+07 1.39e+05 a 0 225 225 0 272 0.769 0.769 1 U 1.878e+07 1.47e+05 a 0 175 175 0 273 0.748 0.748 1 U 5.669e+06 5.79e+04 a 0 234 234 0 274 0.612 0.612 1 U 7.266e+06 4.94e+04 a 0 40 40 0 275 1.672 1.672 1 U 3.302e+06 2.70e+04 a 0 29 29 0 276 3.658 2.174 1 U 6.696e+04 6.06e+02 a 0 55 49 0 277 3.658 1.950 1 U 4.497e+05 1.70e+03 a 0 55 53 0 278 3.658 1.673 1 U 9.078e+04 8.33e+02 a 0 55 29 0 279 2.174 3.658 1 U 5.644e+04 4.96e+02 a 0 49 55 0 280 1.950 3.658 1 U 3.583e+05 8.30e+02 a 0 53 55 0 283 1.672 3.658 1 U 8.337e+04 4.06e+02 a 0 29 55 0 284 0.612 3.658 1 U 1.392e+05 4.57e+02 a 0 40 55 0 285 3.658 0.612 1 U 1.545e+05 1.13e+03 a 0 55 40 0 286 3.575 2.174 1 U 5.939e+04 6.49e+02 a 0 54 49 0 287 3.575 1.950 1 U 4.601e+05 1.87e+03 a 0 54 53 0 288 3.575 1.672 1 U 1.187e+05 6.92e+02 a 0 54 29 0 289 3.575 0.612 1 U 1.675e+05 1.16e+03 a 0 54 40 0 290 2.174 3.575 1 U 5.617e+04 5.70e+02 a 0 49 54 0 291 1.950 3.575 1 U 4.186e+05 9.23e+02 a 0 53 54 0 292 1.673 3.575 1 U 1.095e+05 4.98e+02 a 0 29 54 0 293 0.612 3.575 1 U 1.693e+05 4.93e+02 a 0 40 54 0 294 2.174 1.950 1 U 1.027e+06 5.67e+02 a 0 49 53 0 295 1.950 2.174 1 U 9.540e+05 4.93e+02 a 0 53 49 0 296 1.950 0.612 1 U 7.384e+04 4.21e+02 a 0 53 40 0 297 1.892 1.724 1 U 7.224e+05 2.73e+03 a 0 200 204 0 298 1.724 1.892 1 U 4.814e+05 2.13e+03 a 0 204 200 0 299 1.800 1.332 1 U 1.250e+05 6.15e+02 a 0 224 232 0 300 1.332 1.800 1 U 1.531e+05 6.73e+02 a 0 232 224 0 301 4.324 2.174 1 U 2.406e+05 3.65e+02 a 0 45 49 0 302 4.324 1.950 1 U 3.819e+05 4.97e+02 a 0 45 53 0 303 4.272 4.272 1 U 2.871e+06 1.40e+04 a 0 243 243 0 304 4.272 1.647 1 U 3.922e+05 1.20e+03 a 0 243 247 0 305 4.272 1.537 1 U 2.980e+05 7.10e+02 a 0 243 249 0 306 4.272 0.871 1 U 6.462e+04 5.91e+03 a 0 243 260 0 307 4.313 3.065 1 U 3.129e+05 6.22e+02 a 0 61 63 0 308 3.849 7.420 1 U 9.207e+03 5.93e+02 a 0 190 220 0 309 3.785 7.420 1 U 1.068e+04 5.75e+02 a 0 189 220 0 310 4.489 7.998 1 U 8.665e+03 5.95e+02 a 0 144 194 0 311 4.234 8.307 1 U 2.565e+03 5.99e+02 a 0 108 187 0 312 4.234 8.485 1 U 1.053e+04 4.96e+02 a 0 108 165 0 313 4.313 7.901 1 U 5.576e+03 6.40e+02 a 0 61 142 0 314 3.936 7.901 1 U 6.653e+03 6.05e+02 a 0 112 142 0 315 3.115 7.791 1 U 1.627e+04 6.72e+02 a 0 88 116 0 321 8.009 6.933 1 U 2.929e+04 7.22e+02 a 0 241 263 0 322 6.933 8.009 1 U 2.680e+04 5.18e+02 a 0 263 241 0 323 7.066 8.009 1 U 5.187e+04 5.48e+02 a 0 262 241 0 324 8.009 7.066 1 U 6.002e+04 5.16e+02 a 0 241 262 0 325 7.066 7.066 1 U 1.082e+06 1.66e+04 a 0 262 262 0 326 6.933 6.933 1 U 6.869e+05 8.49e+03 a 0 263 263 0 327 6.933 7.066 1 U 5.486e+05 2.54e+03 a 0 263 262 0 328 7.066 6.933 1 U 5.426e+05 2.64e+03 a 0 262 263 0 329 4.272 7.066 1 U 2.198e+04 5.19e+02 a 0 243 262 0 330 4.272 6.933 1 U 1.460e+04 3.87e+02 a 0 243 263 0 331 4.172 7.066 1 U 9.110e+02 6.60e+02 a 0 196 262 0 332 4.030 7.066 1 U 6.850e+02 5.97e+02 a 0 222 262 0 333 3.849 7.066 1 U 8.620e+02 7.04e+02 a 0 190 262 0 334 3.785 7.066 1 U 9.067e+03 5.69e+02 a 0 189 262 0 335 1.800 7.066 1 U 1.734e+03 6.54e+02 a 0 224 262 0 336 1.647 7.066 1 U 3.392e+04 6.88e+02 a 0 247 262 0 337 1.537 7.066 1 U 1.962e+04 6.93e+02 a 0 249 262 0 338 0.843 7.066 1 U 3.569e+04 5.49e+02 a 0 225 262 0 339 4.030 6.933 1 U 3.030e+02 2.83e+02 a 0 222 263 0 340 3.849 6.933 1 U 4.300e+02 3.50e+02 a 0 190 263 0 341 3.785 6.933 1 U 2.428e+03 5.73e+02 a 0 189 263 0 342 1.800 6.933 1 U 6.070e+02 4.96e+02 a 0 224 263 0 343 1.647 6.933 1 U 1.774e+04 6.23e+02 a 0 247 263 0 344 1.537 6.933 1 U 3.996e+03 7.15e+02 a 0 249 263 0 345 0.843 6.933 1 U 3.178e+03 8.56e+02 a 0 225 263 0 346 0.612 7.414 1 U 1.186e+05 5.89e+02 a 0 40 59 0 347 3.013 8.307 1 U 1.188e+04 5.45e+02 a 0 148 187 0 348 3.013 7.998 1 U 1.232e+04 5.85e+02 a 0 148 194 0 349 3.115 7.901 1 U 1.516e+04 8.73e+02 a 0 88 142 0 350 4.085 7.998 1 U 2.737e+04 9.30e+02 a 0 167 194 0 351 4.166 8.485 1 U 9.140e+03 6.29e+02 a 0 118 165 0 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1.531 0.701 1 U 3.200e+05 1.01e+03 a 0 169 174 0 372 1.704 0.701 1 U 2.522e+05 1.66e+03 a 0 170 174 0 373 0.701 1.532 1 U 2.377e+05 1.51e+03 a 0 174 169 0 374 0.701 1.703 1 U 3.024e+05 1.93e+03 a 0 174 170 0 375 7.998 7.420 1 U 3.520e+05 6.47e+02 a 0 194 220 0 376 7.420 7.999 1 U 3.075e+05 1.14e+03 a 0 220 194 0 377 7.791 7.489 1 U 7.791e+03 5.14e+02 a 0 116 83 0 378 7.489 7.791 1 U 1.317e+04 6.40e+02 a 0 83 116 0 379 7.902 7.489 1 U 1.902e+03 6.39e+02 a 0 142 83 0 380 7.489 7.903 1 U 5.469e+03 5.84e+02 a 0 83 142 0 381 8.485 7.901 1 U 6.358e+04 5.53e+02 a 0 165 142 0 382 8.485 7.791 1 U 3.830e+03 6.15e+02 a 0 165 116 0 383 7.791 8.485 1 U 3.009e+03 6.13e+02 a 0 116 165 0 384 7.150 8.485 1 U 8.721e+03 1.16e+03 a 0 161 165 0 385 8.307 7.902 1 U 5.863e+03 5.66e+02 a 0 187 142 0 386 7.904 8.307 1 U 6.621e+03 5.87e+02 a 0 142 187 0 387 7.420 8.307 1 U 4.129e+03 6.52e+02 a 0 220 187 0 388 8.307 7.420 1 U 4.558e+03 5.23e+02 a 0 187 220 0 391 1.950 8.067 1 U 1.168e+04 5.06e+02 a 0 53 106 0 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200 0 411 0.748 1.892 1 U 4.505e+04 6.96e+02 a 0 234 200 0 412 1.116 1.892 1 U 2.706e+04 5.62e+02 a 0 231 200 0 413 1.892 0.844 1 U 5.962e+04 9.71e+02 a 0 200 225 0 414 1.892 0.746 1 U 4.809e+04 9.90e+02 a 0 200 234 0 415 1.116 1.801 1 U 1.369e+05 5.92e+02 a 0 231 224 0 416 1.803 1.116 1 U 1.211e+05 1.18e+03 a 0 224 231 0 417 1.672 1.950 1 U 5.990e+04 5.63e+02 a 0 29 53 0 418 1.950 1.675 1 U 8.288e+04 1.13e+03 a 0 53 29 0 419 1.537 1.800 1 U 9.058e+04 9.45e+02 a 0 249 224 0 420 1.800 1.537 1 U 1.421e+05 1.83e+03 a 0 224 249 0 421 3.149 1.892 1 U 2.774e+05 1.46e+03 a 0 206 200 0 422 3.197 1.892 1 U 1.911e+05 1.89e+03 a 0 207 200 0 423 2.857 1.704 1 U 6.211e+04 5.91e+02 a 0 134 122 0 424 2.857 1.541 1 U 1.372e+04 3.42e+03 a 0 134 130 0 425 3.149 1.724 1 U 2.358e+05 1.80e+03 a 0 206 204 0 426 3.197 1.724 1 U 1.945e+05 1.60e+03 a 0 207 204 0 427 1.724 1.724 1 U 3.502e+06 1.87e+04 a 0 204 204 0 428 1.892 3.149 1 U 3.203e+05 1.36e+03 a 0 200 206 0 429 1.724 3.149 1 U 2.733e+05 1.48e+03 a 0 204 206 0 430 1.892 3.197 1 U 1.656e+05 1.65e+03 a 0 200 207 0 431 1.724 3.197 1 U 1.306e+05 1.33e+03 a 0 204 207 0 432 1.705 2.857 1 U 4.632e+04 5.69e+02 a 0 122 134 0 433 1.543 2.857 1 U 3.288e+04 3.54e+03 a 0 130 134 0 434 3.115 2.881 1 U 6.012e+05 9.25e+02 a 0 88 87 0 435 2.881 3.115 1 U 6.748e+05 8.64e+02 a 0 87 88 0 436 1.950 3.065 1 U 1.053e+04 5.99e+02 a 0 53 63 0 437 3.065 1.950 1 U 5.685e+03 6.25e+02 a 0 63 53 0 438 1.212 2.857 1 U 2.823e+04 7.07e+02 a 0 126 134 0 439 2.857 1.212 1 U 1.810e+02 1.80e+03 a 0 134 126 0 440 4.030 1.803 1 U 1.380e+05 1.27e+03 a 0 222 224 0 441 3.013 1.704 1 U 8.271e+04 5.83e+02 a 0 148 122 0 442 3.013 1.541 1 U 8.732e+03 6.21e+02 a 0 148 130 0 443 1.705 3.013 1 U 9.285e+04 5.98e+02 a 0 122 148 0 444 1.543 3.013 1 U 1.724e+04 6.87e+02 a 0 130 148 0 445 2.174 0.612 1 U 6.110e+02 4.81e+02 a 0 49 40 0 446 1.130 3.013 1 U 3.775e+04 5.86e+02 a 0 173 148 0 447 0.770 3.013 1 U 4.054e+04 7.53e+02 a 0 175 148 0 448 0.701 3.013 1 U 4.044e+04 5.70e+02 a 0 174 148 0 449 3.013 1.130 1 U 1.961e+04 5.43e+02 a 0 148 173 0 450 3.013 0.769 1 U 2.924e+04 5.64e+02 a 0 148 175 0 451 3.013 0.701 1 U 3.918e+04 4.73e+02 a 0 148 174 0 452 4.185 0.612 1 U 4.036e+05 8.21e+02 a 0 27 40 0 453 4.313 0.612 1 U 6.165e+04 4.20e+02 a 0 61 40 0 455 0.612 4.185 1 U 4.711e+05 5.80e+02 a 0 40 27 0 456 0.612 4.313 1 U 8.284e+04 7.71e+02 a 0 40 61 0 458 4.185 2.174 1 U 1.581e+04 4.37e+02 a 0 27 49 0 459 4.185 1.950 1 U 1.683e+05 1.08e+03 a 0 27 53 0 460 2.174 4.324 1 U 3.667e+05 4.64e+02 a 0 49 45 0 461 1.950 4.324 1 U 5.214e+05 6.03e+02 a 0 53 45 0 462 4.315 3.658 1 U 3.767e+04 4.28e+02 a 0 0 55 0 463 4.315 3.575 1 U 4.023e+04 4.72e+02 a 0 0 54 0 465 4.234 3.936 1 U 4.113e+05 5.71e+02 a 0 108 112 0 466 3.936 4.234 1 U 6.935e+05 1.62e+03 a 0 112 108 0 467 4.489 3.013 1 U 3.613e+05 8.45e+02 a 0 144 148 0 468 4.418 2.881 1 U 1.375e+05 5.03e+02 a 0 85 87 0 469 4.185 3.658 1 U 3.190e+05 6.80e+02 a 0 27 55 0 470 4.185 3.575 1 U 3.154e+05 6.98e+02 a 0 27 54 0 471 3.658 4.185 1 U 4.391e+05 1.70e+03 a 0 55 27 0 472 3.575 4.185 1 U 3.875e+05 1.82e+03 a 0 54 27 0 473 3.575 4.315 1 U 5.919e+04 6.65e+02 a 0 54 0 0 474 3.658 4.315 1 U 6.510e+04 6.58e+02 a 0 55 0 0 475 4.166 3.013 1 U 2.805e+04 5.37e+02 a 0 118 148 0 476 3.013 4.174 1 U 3.711e+04 5.67e+02 a 0 148 118 0 477 2.857 4.174 1 U 9.486e+03 5.95e+02 a 0 134 118 0 478 3.197 4.172 1 U 8.648e+04 1.47e+03 a 0 207 196 0 479 3.149 4.172 1 U 1.014e+05 1.63e+03 a 0 206 196 0 480 3.065 4.313 1 U 3.686e+05 1.81e+03 a 0 63 61 0 481 3.154 4.313 1 U 3.657e+05 1.69e+03 a 0 64 61 0 482 2.881 4.313 1 U 3.591e+04 6.61e+02 a 0 87 61 0 483 4.313 3.154 1 U 2.721e+05 6.71e+02 a 0 61 64 0 484 4.313 2.881 1 U 7.258e+03 6.39e+02 a 0 61 87 0 485 4.172 3.197 1 U 5.930e+04 6.85e+02 a 0 196 207 0 486 4.172 3.149 1 U 8.995e+04 7.49e+02 a 0 196 206 0 487 4.085 3.013 1 U 2.398e+04 5.87e+02 a 0 167 148 0 488 4.085 3.849 1 U 1.685e+04 5.91e+02 a 0 167 190 0 489 4.085 3.785 1 U 2.304e+04 5.86e+02 a 0 167 189 0 490 3.849 4.085 1 U 7.278e+03 6.56e+02 a 0 190 167 0 491 3.785 4.085 1 U 7.360e+02 6.48e+02 a 0 189 167 0 492 3.013 4.085 1 U 1.111e+04 5.82e+02 a 0 148 167 0 493 4.172 3.785 1 U 1.852e+04 5.04e+02 a 0 196 189 0 494 4.172 3.849 1 U 1.698e+04 5.80e+02 a 0 196 190 0 495 3.116 4.418 1 U 3.031e+05 1.01e+03 a 0 88 85 0 496 4.418 3.116 1 U 2.850e+05 1.60e+03 a 0 85 88 0 497 3.014 4.489 1 U 1.783e+05 6.06e+02 a 0 148 144 0 498 2.881 4.418 1 U 1.327e+05 5.82e+02 a 0 87 85 0 499 1.800 4.272 1 U 4.113e+04 7.62e+02 a 0 224 243 0 500 1.647 4.272 1 U 4.788e+05 1.85e+03 a 0 247 243 0 501 1.537 4.272 1 U 4.058e+05 9.59e+02 a 0 249 243 0 502 1.332 4.030 1 U 7.364e+04 5.23e+02 a 0 232 222 0 503 1.116 4.030 1 U 1.280e+05 5.74e+02 a 0 231 222 0 504 4.030 1.332 1 U 2.136e+04 1.32e+03 a 0 222 232 0 505 4.030 1.116 1 U 5.319e+04 2.48e+03 a 0 222 231 0 506 4.030 0.843 1 U 1.360e+05 5.34e+03 a 0 222 225 0 507 4.030 0.748 1 U 7.586e+04 3.46e+03 a 0 222 234 0 508 0.843 4.030 1 U 3.216e+05 9.43e+02 a 0 225 222 0 509 0.749 4.030 1 U 1.815e+05 1.20e+03 a 0 234 222 0 510 0.701 4.085 1 U 2.578e+05 1.04e+03 a 0 174 167 0 511 1.950 4.185 1 U 2.126e+05 3.24e+03 a 0 53 27 0 512 0.844 4.272 1 U 7.672e+05 1.46e+03 a 0 225 243 0 513 4.085 1.703 1 U 1.770e+05 9.10e+02 a 0 167 170 0 514 4.085 1.532 1 U 1.508e+05 8.71e+02 a 0 167 169 0 515 3.936 3.116 1 U 6.375e+03 5.79e+02 a 0 112 88 0 516 3.936 2.881 1 U 1.581e+03 5.97e+02 a 0 112 87 0 517 3.849 4.172 1 U 2.910e+04 8.81e+02 a 0 190 196 0 518 3.785 4.172 1 U 3.136e+04 6.50e+02 a 0 189 196 0 519 1.800 4.031 1 U 1.509e+05 7.04e+02 a 0 224 222 0 520 1.892 4.031 1 U 1.801e+04 6.33e+02 a 0 200 222 0 521 1.892 4.172 1 U 5.752e+05 2.67e+03 a 0 200 196 0 522 1.724 4.172 1 U 7.223e+05 2.71e+03 a 0 204 196 0 523 4.172 1.724 1 U 6.290e+05 2.36e+03 a 0 196 204 0 524 3.936 1.950 1 U 1.893e+04 5.42e+02 a 0 112 53 0 525 1.950 3.936 1 U 1.744e+04 5.77e+02 a 0 53 112 0 526 3.115 4.234 1 U 2.061e+04 7.28e+02 a 0 88 108 0 527 3.014 4.234 1 U 1.460e+04 6.30e+02 a 0 148 108 0 528 2.881 4.234 1 U 8.473e+03 6.71e+02 a 0 87 108 0 529 4.234 3.013 1 U 1.705e+03 6.15e+02 a 0 108 148 0 530 4.234 3.114 1 U 7.730e+02 6.63e+02 a 0 108 88 0 532 2.881 0.612 1 U 4.231e+04 6.26e+02 a 0 87 40 0 533 4.418 0.612 1 U 2.464e+04 1.86e+03 a 0 85 40 0 534 0.612 4.418 1 U 8.101e+04 4.79e+02 a 0 40 85 0 535 0.612 2.881 1 U 3.950e+04 5.28e+02 a 0 40 87 0 536 1.212 4.174 1 U 7.642e+04 6.02e+02 a 0 126 118 0 537 3.936 1.703 1 U 1.730e+04 5.80e+02 a 0 112 122 0 538 4.489 1.892 1 U 2.178e+04 4.92e+02 a 0 144 200 0 540 4.489 4.173 1 U 1.908e+04 4.93e+02 a 0 144 118 0 541 4.489 4.085 1 U 7.879e+03 5.30e+02 a 0 144 167 0 542 4.166 4.489 1 U 3.511e+03 5.59e+02 a 0 118 144 0 543 4.085 4.489 1 U 6.336e+03 6.53e+02 a 0 167 144 0 544 4.235 4.418 1 U 6.498e+03 5.92e+02 a 0 108 85 0 545 4.418 4.234 1 U 2.747e+04 9.72e+02 a 0 85 108 0 546 3.154 3.065 1 U 8.434e+05 4.65e+03 a 0 64 63 0 547 3.065 3.154 1 U 7.216e+05 6.60e+03 a 0 63 64 0 548 4.489 1.704 1 U 4.082e+04 5.15e+02 a 0 144 0 0 549 4.489 0.769 1 U 4.310e+03 4.99e+02 a 0 144 175 0 550 4.489 0.701 1 U 1.557e+04 5.24e+02 a 0 144 174 0 551 4.489 1.541 1 U 2.469e+03 5.68e+02 a 0 144 130 0 552 4.085 0.771 1 U 9.127e+04 1.16e+03 a 0 167 175 0 553 4.085 0.702 1 U 3.927e+05 7.80e+02 a 0 167 174 0 554 4.418 1.672 1 U 6.671e+03 8.40e+02 a 0 85 29 0 555 4.031 1.892 1 U 5.286e+03 6.22e+02 a 0 222 200 0 556 3.849 1.892 1 U 8.400e+02 7.55e+02 a 0 190 200 0 557 3.785 1.892 1 U 1.632e+03 6.70e+02 a 0 189 200 0 558 1.892 3.785 1 U 1.731e+03 7.13e+02 a 0 200 189 0 559 1.892 3.849 1 U 1.689e+03 7.06e+02 a 0 200 190 0 560 1.130 4.085 1 U 4.579e+04 7.56e+02 a 0 173 167 0 561 1.704 4.085 1 U 1.401e+05 8.52e+02 a 0 170 167 0 562 1.531 4.085 1 U 1.583e+05 6.63e+02 a 0 169 167 0 563 8.485 4.085 1 U 9.587e+04 4.50e+02 a 0 165 167 0 564 8.307 3.849 1 U 2.357e+05 1.16e+03 a 0 187 190 0 565 8.307 3.785 1 U 2.762e+05 1.03e+03 a 0 187 189 0 566 8.067 3.933 1 U 2.003e+05 5.12e+02 a 0 106 112 0 567 7.901 3.015 1 U 3.560e+05 5.25e+02 a 0 142 148 0 568 7.791 4.174 1 U 1.552e+05 5.82e+02 a 0 116 118 0 569 7.512 4.185 1 U 1.283e+05 8.16e+02 a 0 25 27 0 570 7.489 4.418 1 U 1.452e+05 4.45e+03 a 0 83 85 0 571 7.420 4.031 1 U 1.097e+05 6.91e+02 a 0 220 222 0 572 7.414 4.313 1 U 2.809e+05 3.10e+03 a 0 59 61 0 573 7.338 2.851 1 U 1.560e+05 5.56e+02 a 0 139 134 0 574 7.251 4.313 1 U 1.208e+05 1.14e+03 a 0 72 61 0 575 7.512 0.612 1 U 4.062e+05 7.49e+02 a 0 25 40 0 576 7.512 1.672 1 U 1.224e+05 5.18e+02 a 0 25 29 0 577 8.485 3.849 1 U 2.621e+04 5.73e+02 a 0 165 190 0 578 8.485 3.785 1 U 3.295e+04 5.71e+02 a 0 165 189 0 579 8.485 3.011 1 U 1.463e+05 4.71e+02 a 0 165 173 0 580 8.485 1.703 1 U 7.162e+04 5.45e+02 a 0 165 170 0 581 8.485 1.532 1 U 5.142e+04 4.17e+02 a 0 165 169 0 582 8.485 0.770 1 U 4.312e+04 3.89e+02 a 0 165 175 0 583 8.485 0.701 1 U 8.781e+04 4.32e+02 a 0 165 174 0 584 8.307 0.770 1 U 6.226e+03 6.27e+02 a 0 187 175 0 585 8.307 0.701 1 U 3.184e+04 5.23e+02 a 0 187 174 0 586 8.307 3.011 1 U 1.535e+04 6.17e+02 a 0 187 173 0 587 8.307 1.703 1 U 3.015e+04 6.19e+02 a 0 187 170 0 588 8.307 1.532 1 U 1.974e+04 5.41e+02 a 0 187 169 0 589 8.307 4.085 1 U 5.964e+04 4.80e+02 a 0 187 167 0 590 8.485 4.171 1 U 8.239e+03 5.37e+02 a 0 165 118 0 591 8.485 4.245 1 U 1.739e+04 5.04e+02 a 0 165 108 0 592 8.485 4.489 1 U 8.064e+04 4.49e+02 a 0 165 144 0 593 7.901 4.489 1 U 4.077e+04 5.07e+02 a 0 142 144 0 594 8.067 4.242 1 U 1.929e+05 9.74e+02 a 0 106 108 0 595 8.067 4.313 1 U 4.703e+04 1.14e+03 a 0 106 61 0 596 8.067 4.418 1 U 8.684e+04 4.04e+02 a 0 106 85 0 597 8.067 3.115 1 U 8.463e+04 4.93e+02 a 0 106 88 0 598 8.067 2.881 1 U 5.016e+04 3.76e+02 a 0 106 87 0 599 8.067 3.015 1 U 9.971e+03 5.97e+02 a 0 106 148 0 600 8.307 4.171 1 U 2.270e+04 4.95e+02 a 0 187 118 0 601 8.310 4.245 1 U 5.772e+03 6.19e+02 a 0 187 108 0 602 8.307 4.489 1 U 4.843e+03 5.73e+02 a 0 187 144 0 603 7.998 3.849 1 U 9.040e+04 7.48e+02 a 0 194 190 0 604 7.998 3.785 1 U 1.055e+05 6.60e+02 a 0 194 189 0 606 7.142 4.418 1 U 1.381e+05 1.78e+03 a 0 102 85 0 608 7.489 3.115 1 U 3.363e+05 1.06e+03 a 0 83 88 0 609 7.300 4.406 1 U 1.504e+05 6.44e+02 a 0 21 4 0 610 7.300 3.201 1 U 1.607e+05 9.24e+02 a 0 21 7 0 611 7.300 3.124 1 U 1.955e+05 1.81e+03 a 0 21 6 0 612 8.009 4.272 1 U 1.941e+05 1.13e+03 a 0 241 243 0 613 8.009 1.537 1 U 2.028e+05 9.81e+02 a 0 241 249 0 614 8.009 1.647 1 U 4.087e+05 1.20e+03 a 0 241 247 0 615 8.009 4.025 1 U 8.275e+04 5.79e+02 a 0 241 222 0 616 8.009 0.871 1 U 4.351e+04 2.10e+03 a 0 241 260 0 617 8.009 1.116 1 U 3.573e+04 4.57e+02 a 0 241 231 0 618 8.009 1.803 1 U 2.114e+05 1.04e+03 a 0 241 224 0 619 8.009 1.332 1 U 3.053e+04 5.83e+02 a 0 241 232 0 620 7.901 1.710 1 U 1.272e+05 6.42e+02 a 0 142 122 0 621 7.791 1.706 1 U 2.247e+05 4.98e+02 a 0 116 122 0 622 7.791 3.939 1 U 6.049e+04 4.30e+02 a 0 116 112 0 623 7.791 4.235 1 U 1.014e+05 6.91e+02 a 0 116 108 0 624 7.790 4.418 1 U 1.474e+04 4.83e+02 a 0 116 85 0 625 7.790 4.313 1 U 4.316e+04 7.36e+02 a 0 116 61 0 626 7.901 4.418 1 U 1.495e+04 4.04e+02 a 0 142 85 0 627 7.901 4.313 1 U 3.787e+03 6.36e+02 a 0 142 61 0 628 7.901 4.234 1 U 2.278e+04 5.94e+02 a 0 142 108 0 629 7.901 4.174 1 U 1.073e+05 5.64e+02 a 0 142 118 0 630 7.901 1.542 1 U 3.801e+03 6.68e+02 a 0 142 130 0 631 7.512 4.411 1 U 3.093e+05 1.74e+03 a 0 25 4 0 632 7.512 3.201 1 U 6.243e+04 7.80e+02 a 0 25 7 0 633 7.489 2.881 1 U 1.243e+05 6.86e+02 a 0 83 87 0 634 7.489 4.313 1 U 1.577e+05 1.69e+03 a 0 83 61 0 635 7.414 3.065 1 U 1.534e+05 1.09e+03 a 0 59 63 0 636 7.414 3.154 1 U 1.562e+05 1.04e+03 a 0 59 64 0 637 7.414 3.575 1 U 1.640e+04 4.55e+02 a 0 59 54 0 638 7.414 3.658 1 U 9.503e+03 5.37e+02 a 0 59 55 0 639 7.420 4.172 1 U 1.010e+05 7.34e+02 a 0 220 196 0 640 7.420 1.797 1 U 2.241e+05 7.54e+02 a 0 220 224 0 641 7.420 1.122 1 U 7.180e+04 5.98e+02 a 0 220 231 0 642 7.420 1.328 1 U 7.534e+04 4.43e+02 a 0 220 232 0 643 7.420 0.843 1 U 9.992e+04 8.11e+02 a 0 220 225 0 644 7.420 0.748 1 U 5.541e+04 7.98e+02 a 0 220 234 0 645 7.420 3.850 1 U 3.738e+03 5.98e+02 a 0 220 190 0 646 7.420 3.788 1 U 5.402e+03 5.02e+02 a 0 220 189 0 647 7.414 1.947 1 U 1.222e+05 7.98e+02 a 0 59 53 0 648 7.338 1.703 1 U 1.089e+04 6.72e+02 a 0 139 122 0 649 7.338 1.541 1 U 5.120e+04 4.94e+02 a 0 139 130 0 650 4.408 4.407 1 U 1.478e+06 8.13e+03 a 0 4 4 0 651 7.251 3.154 1 U 1.417e+05 2.35e+03 a 0 72 64 0 652 7.251 3.065 1 U 1.267e+05 1.74e+03 a 0 72 63 0 653 7.251 3.658 1 U 1.623e+03 6.03e+02 a 0 72 55 0 654 7.251 3.575 1 U 6.624e+03 4.21e+02 a 0 72 54 0 655 7.251 1.946 1 U 5.295e+04 5.00e+02 a 0 72 53 0 656 7.251 1.676 1 U 1.154e+04 4.74e+02 a 0 72 29 0 657 7.190 4.418 1 U 1.430e+05 2.14e+03 a 0 103 85 0 660 7.066 4.273 1 U 1.678e+04 3.44e+02 a 0 262 243 0 662 7.184 4.313 1 U 1.409e+05 1.03e+03 a 0 73 61 0 663 7.184 3.065 1 U 1.617e+05 2.69e+03 a 0 73 63 0 664 7.194 4.490 1 U 1.083e+05 6.86e+02 a 0 162 144 0 665 7.142 7.142 1 U 6.388e+06 9.93e+04 a 0 102 102 0 666 7.195 3.013 1 U 1.354e+05 5.80e+03 a 0 162 148 0 667 7.142 2.881 1 U 1.867e+05 1.20e+03 a 0 102 87 0 668 7.190 2.881 1 U 7.593e+04 1.31e+03 a 0 103 87 0 669 7.066 3.850 1 U 1.833e+03 6.09e+02 a 0 262 190 0 670 7.066 3.786 1 U 2.686e+03 6.20e+02 a 0 262 189 0 671 7.066 1.647 1 U 1.603e+04 5.82e+02 a 0 262 247 0 672 7.066 0.843 1 U 2.919e+04 6.05e+02 a 0 262 225 0 673 6.933 3.850 1 U 5.640e+02 4.33e+02 a 0 263 190 0 674 6.933 3.789 1 U 5.960e+02 4.38e+02 a 0 263 189 0 675 6.933 1.647 1 U 4.374e+03 5.95e+02 a 0 263 247 0 676 6.933 1.537 1 U 5.950e+02 4.38e+02 a 0 263 249 0 677 6.933 0.843 1 U 1.080e+04 4.99e+02 a 0 263 225 0 679 6.933 4.273 1 U 8.935e+03 5.68e+02 a 0 263 243 0 680 2.176 7.489 1 U 5.640e+02 5.08e+02 a 0 0 83 0 681 4.318 7.414 1 U 3.477e+05 6.71e+02 a 0 61 59 0 682 3.658 7.512 1 U 3.266e+04 5.61e+02 a 0 55 25 0 683 3.575 7.513 1 U 3.118e+04 5.27e+02 a 0 54 25 0 684 0.612 9.945 1 U 3.583e+04 4.39e+02 a 0 40 76 0 685 0.612 7.255 1 U 1.061e+05 6.27e+02 a 0 40 72 0 686 1.672 9.945 1 U 1.000e+04 6.03e+02 a 0 29 76 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 . . 8400 Hz . . . 4.70 . . 34632 1 2 . . H 1 H . . 8400 Hz . . . 4.70 . . 34632 1 stop_ save_