data_34634 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 34634 _Entry.Title ; NMR Solution Structure of Peptide 12: First-in-class cyclic Temporin L analogue with antibacterial and antibiofilm activities ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2021-06-08 _Entry.Accession_date 2021-06-08 _Entry.Last_release_date 2021-07-01 _Entry.Original_release_date 2021-07-01 _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. . . . 34634 2 A. Carotenuto A. . . . 34634 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'ANTIMICROBIAL PROTEIN' . 34634 Antimicrobial . 34634 Temporins . 34634 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 34634 spectral_peak_list 1 34634 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 120 34634 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' 34634 1 . . 2021-08-03 2021-06-08 original author 'original release' 34634 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 7OSD 'BMRB Entry Tracking System' 34634 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 34634 _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. . . . 34634 1 2 Bruno Casciaro B. . . . 34634 1 3 Salvatore 'Di Maro' S. . . . 34634 1 4 Diego Brancaccio D. . . . 34634 1 5 Alfonso Carotenuto A. . . . 34634 1 6 Annarita Falanga A. . . . 34634 1 7 Floriana Cappiello F. . . . 34634 1 8 Elisabetta Buommino E. . . . 34634 1 9 Stefania Galdiero S. . . . 34634 1 10 Ettore Novellino E. . . . 34634 1 11 Tom Grossmann T. N. . . 34634 1 12 'Maria Luisa' Mangoni M. L. . . 34634 1 13 Francesco Merlino F. . . . 34634 1 14 Paolo Grieco P. . . . 34634 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 34634 _Assembly.ID 1 _Assembly.Name PHE-VAL-PRO-TRP-PHE-LYS-LYS-PHE-DLE-GLU-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 . . . . . . 34634 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 34634 _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 ; FVPWFKKFXERILX ; _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 1724.140 _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 . 34634 1 2 . VAL . 34634 1 3 . PRO . 34634 1 4 . TRP . 34634 1 5 . PHE . 34634 1 6 . LYS . 34634 1 7 . LYS . 34634 1 8 . PHE . 34634 1 9 . DLE . 34634 1 10 . GLU . 34634 1 11 . ARG . 34634 1 12 . ILE . 34634 1 13 . LEU . 34634 1 14 . NH2 . 34634 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 34634 1 . VAL 2 2 34634 1 . PRO 3 3 34634 1 . TRP 4 4 34634 1 . PHE 5 5 34634 1 . LYS 6 6 34634 1 . LYS 7 7 34634 1 . PHE 8 8 34634 1 . DLE 9 9 34634 1 . GLU 10 10 34634 1 . ARG 11 11 34634 1 . ILE 12 12 34634 1 . LEU 13 13 34634 1 . NH2 14 14 34634 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 34634 _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 . . . . . . . . . . . . . 34634 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 34634 _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' . . . . . . . . . . . . . . . . 34634 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 34634 _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 34634 DLE CC(C)C[C@@H](N)C(O)=O SMILES_CANONICAL CACTVS 3.341 34634 DLE CC(C)C[C@H](C(=O)O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 34634 DLE CC(C)C[CH](N)C(O)=O SMILES CACTVS 3.341 34634 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 34634 DLE O=C(O)C(N)CC(C)C SMILES ACDLabs 10.04 34634 DLE ROHFNLRQFUQHCH-RXMQYKEDSA-N InChIKey InChI 1.03 34634 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 34634 DLE D-leucine 'SYSTEMATIC NAME' ACDLabs 10.04 34634 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 . 34634 DLE CA CA CA CA . C . . R 0 . . . 1 N N . . . . 12.726 . -1.779 . 8.236 . 0.165 0.466 -0.464 2 . 34634 DLE CB CB CB CB . C . . N 0 . . . 1 N N . . . . 11.198 . -1.770 . 8.316 . -0.068 -0.596 0.610 3 . 34634 DLE CG CG CG CG . C . . N 0 . . . 1 N N . . . . 10.552 . -0.587 . 9.017 . 0.176 0.012 1.992 4 . 34634 DLE CD1 CD1 CD1 CD1 . C . . N 0 . . . 1 N N . . . . 9.440 . 0.069 . 8.179 . -0.879 1.083 2.272 5 . 34634 DLE CD2 CD2 CD2 CD2 . C . . N 0 . . . 1 N N . . . . 9.991 . -1.069 . 10.349 . 0.086 -1.083 3.055 6 . 34634 DLE C C C C . C . . N 0 . . . 1 N N . . . . 13.370 . -1.627 . 9.629 . -0.192 -0.096 -1.815 7 . 34634 DLE O O O O . O . . N 0 . . . 1 N N . . . . 13.261 . -0.584 . 10.279 . 0.647 -0.660 -2.477 8 . 34634 DLE OXT OXT OXT OXT . O . . N 0 . . . 1 N Y . . . . 14.037 . -2.675 . 10.093 . -1.444 0.027 -2.284 9 . 34634 DLE H H H H . H . . N 0 . . . 1 N N . . . . 14.246 . -0.756 . 7.230 . 1.708 1.485 -1.245 10 . 34634 DLE H2 H2 H2 HN2 . H . . N 0 . . . 1 N Y . . . . 12.871 . 0.177 . 7.514 . 2.115 0.033 -0.655 11 . 34634 DLE HA HA HA HA . H . . N 0 . . . 1 N N . . . . 13.031 . -2.775 . 7.839 . -0.457 1.336 -0.256 12 . 34634 DLE HB2 HB2 HB2 1HB . H . . N 0 . . . 1 N N . . . . 10.771 . -1.873 . 7.291 . 0.617 -1.429 0.452 13 . 34634 DLE HB3 HB3 HB3 2HB . H . . N 0 . . . 1 N N . . . . 10.844 . -2.718 . 8.783 . -1.095 -0.955 0.548 14 . 34634 DLE HG HG HG HG . H . . N 0 . . . 1 N N . . . . 11.330 . 0.195 . 9.171 . 1.168 0.463 2.019 15 . 34634 DLE HD11 HD11 HD11 1HD1 . H . . N 0 . . . 0 N N . . . . 8.965 . 0.937 . 8.693 . -0.704 1.517 3.256 16 . 34634 DLE HD12 HD12 HD12 2HD1 . H . . N 0 . . . 0 N N . . . . 9.818 . 0.360 . 7.171 . -0.814 1.864 1.514 17 . 34634 DLE HD13 HD13 HD13 3HD1 . H . . N 0 . . . 0 N N . . . . 8.673 . -0.681 . 7.874 . -1.871 0.631 2.244 18 . 34634 DLE HD21 HD21 HD21 1HD2 . H . . N 0 . . . 0 N N . . . . 9.516 . -0.200 . 10.863 . -0.930 -1.475 3.088 19 . 34634 DLE HD22 HD22 HD22 2HD2 . H . . N 0 . . . 0 N N . . . . 9.295 . -1.932 . 10.234 . 0.777 -1.889 2.807 20 . 34634 DLE HD23 HD23 HD23 3HD2 . H . . N 0 . . . 0 N N . . . . 10.758 . -1.575 . 10.980 . 0.347 -0.668 4.028 21 . 34634 DLE HXT HXT HXT HXT . H . . N 0 . . . 1 N Y . . . . 14.433 . -2.581 . 10.951 . -1.674 -0.334 -3.150 22 . 34634 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 . 34634 DLE 2 . SING N H N N 2 . 34634 DLE 3 . SING N H2 N N 3 . 34634 DLE 4 . SING CA CB N N 4 . 34634 DLE 5 . SING CA C N N 5 . 34634 DLE 6 . SING CA HA N N 6 . 34634 DLE 7 . SING CB CG N N 7 . 34634 DLE 8 . SING CB HB2 N N 8 . 34634 DLE 9 . SING CB HB3 N N 9 . 34634 DLE 10 . SING CG CD1 N N 10 . 34634 DLE 11 . SING CG CD2 N N 11 . 34634 DLE 12 . SING CG HG N N 12 . 34634 DLE 13 . SING CD1 HD11 N N 13 . 34634 DLE 14 . SING CD1 HD12 N N 14 . 34634 DLE 15 . SING CD1 HD13 N N 15 . 34634 DLE 16 . SING CD2 HD21 N N 16 . 34634 DLE 17 . SING CD2 HD22 N N 17 . 34634 DLE 18 . SING CD2 HD23 N N 18 . 34634 DLE 19 . DOUB C O N N 19 . 34634 DLE 20 . SING C OXT N N 20 . 34634 DLE 21 . SING OXT HXT N N 21 . 34634 DLE stop_ save_ save_chem_comp_NH2 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_NH2 _Chem_comp.Entry_ID 34634 _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 34634 NH2 N SMILES ACDLabs 10.04 34634 NH2 QGZKDVFQNNGYKY-UHFFFAOYAF InChIKey InChI 1.02b 34634 NH2 [NH2] SMILES CACTVS 3.341 34634 NH2 [NH2] SMILES 'OpenEye OEToolkits' 1.5.0 34634 NH2 [NH2] SMILES_CANONICAL CACTVS 3.341 34634 NH2 [NH2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 34634 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 34634 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 . 34634 NH2 HN1 HN1 HN1 1HN . H . . N 0 . . . 1 N N . . . . 9.517 . 8.769 . -7.044 . -0.385 -0.545 -0.771 2 . 34634 NH2 HN2 HN2 HN2 2HN . H . . N 0 . . . 1 N N . . . . 10.323 . 9.890 . -8.082 . 1.020 0.000 0.000 3 . 34634 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 . 34634 NH2 2 . SING N HN2 N N 2 . 34634 NH2 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 34634 _Sample.ID 1 _Sample.Name . _Sample.Type micelle _Sample.Sub_type . _Sample.Details '2.0 mM PHE-VAL-PRO-TRP-PHE-LYS-LYS-PHE-DLE-GLU-ARG-ILE-LEU-NH2, 180 mM d-25 SDS, 20 mM d-38 DPC, 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-LYS-LYS-PHE-DLE-GLU-ARG-ILE-LEU-NH2 'natural abundance' 1 $assembly 1 $entity_1 . . 2.0 . . mM . . . . 34634 1 2 SDS d-25 . . . . . . 180 . . mM . . . . 34634 1 3 DPC d-38 . . . . . . 20 . . mM . . . . 34634 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 34634 _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' 0.0 . mM 34634 1 pH 5.0 . pH 34634 1 pressure 1 . atm 34634 1 temperature 298 . K 34634 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 34634 _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.' . . 34634 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID refinement . 34634 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 34634 _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' . . 34634 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'structure calculation' . 34634 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 34634 _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.' . . 34634 3 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 34634 3 'peak picking' . 34634 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 34634 _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' . . 34634 4 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 34634 4 processing . 34634 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 34634 _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 34634 _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 . . . 34634 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 34634 _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 . . . . . . . . . . . . . . . . . 34634 1 2 '2D 1H-1H NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34634 1 3 '2D 1H-1H TOCSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34634 1 4 '2D 1H-1H COSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34634 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 34634 _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 . . . . . 34634 1 H 1 DSS 'methyl protons' . . . . ppm 0 internal direct 1 . . . . . 34634 1 N 15 DSS 'methyl protons' . . . . ppm 0 na indirect 0.101329118 . . . . . 34634 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 34634 _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' . . . 34634 1 2 '2D 1H-1H NOESY' . . . 34634 1 3 '2D 1H-1H TOCSY' . . . 34634 1 4 '2D 1H-1H COSY' . . . 34634 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 4.433 0.000 . . . . . . A 1 PHE HA . 34634 1 2 . 1 . 1 1 1 PHE HB2 H 1 3.169 0.000 . . . . . . A 1 PHE HB2 . 34634 1 3 . 1 . 1 1 1 PHE HB3 H 1 3.233 0.000 . . . . . . A 1 PHE HB3 . 34634 1 4 . 1 . 1 1 1 PHE HD1 H 1 7.317 0.000 . . . . . . A 1 PHE HD1 . 34634 1 5 . 1 . 1 1 1 PHE HD2 H 1 7.317 0.000 . . . . . . A 1 PHE HD2 . 34634 1 6 . 1 . 1 1 1 PHE HE1 H 1 7.270 0.000 . . . . . . A 1 PHE HE1 . 34634 1 7 . 1 . 1 1 1 PHE HE2 H 1 7.270 0.000 . . . . . . A 1 PHE HE2 . 34634 1 8 . 1 . 1 2 2 VAL H H 1 7.735 0.000 . . . . . . A 2 VAL H . 34634 1 9 . 1 . 1 2 2 VAL HA H 1 4.189 0.000 . . . . . . A 2 VAL HA . 34634 1 10 . 1 . 1 2 2 VAL HB H 1 1.778 0.000 . . . . . . A 2 VAL HB . 34634 1 11 . 1 . 1 2 2 VAL HG11 H 1 0.693 0.000 . . . . . . A 2 VAL HG11 . 34634 1 12 . 1 . 1 2 2 VAL HG12 H 1 0.693 0.000 . . . . . . A 2 VAL HG12 . 34634 1 13 . 1 . 1 2 2 VAL HG13 H 1 0.693 0.000 . . . . . . A 2 VAL HG13 . 34634 1 14 . 1 . 1 2 2 VAL HG21 H 1 0.631 0.000 . . . . . . A 2 VAL HG21 . 34634 1 15 . 1 . 1 2 2 VAL HG22 H 1 0.631 0.000 . . . . . . A 2 VAL HG22 . 34634 1 16 . 1 . 1 2 2 VAL HG23 H 1 0.631 0.000 . . . . . . A 2 VAL HG23 . 34634 1 17 . 1 . 1 3 3 PRO HA H 1 4.388 0.000 . . . . . . A 3 PRO HA . 34634 1 18 . 1 . 1 3 3 PRO HB3 H 1 2.256 0.000 . . . . . . A 3 PRO HB3 . 34634 1 19 . 1 . 1 3 3 PRO HG2 H 1 2.014 0.000 . . . . . . A 3 PRO HG2 . 34634 1 20 . 1 . 1 3 3 PRO HG3 H 1 2.014 0.000 . . . . . . A 3 PRO HG3 . 34634 1 21 . 1 . 1 3 3 PRO HD2 H 1 3.705 0.004 . . . . . . A 3 PRO HD2 . 34634 1 22 . 1 . 1 3 3 PRO HD3 H 1 3.705 0.004 . . . . . . A 3 PRO HD3 . 34634 1 23 . 1 . 1 4 4 TRP H H 1 7.564 0.000 . . . . . . A 4 TRP H . 34634 1 24 . 1 . 1 4 4 TRP HA H 1 4.295 0.000 . . . . . . A 4 TRP HA . 34634 1 25 . 1 . 1 4 4 TRP HB2 H 1 3.193 0.000 . . . . . . A 4 TRP HB2 . 34634 1 26 . 1 . 1 4 4 TRP HB3 H 1 3.258 0.000 . . . . . . A 4 TRP HB3 . 34634 1 27 . 1 . 1 4 4 TRP HD1 H 1 7.365 0.000 . . . . . . A 4 TRP HD1 . 34634 1 28 . 1 . 1 4 4 TRP HE1 H 1 9.997 0.000 . . . . . . A 4 TRP HE1 . 34634 1 29 . 1 . 1 4 4 TRP HE3 H 1 7.209 0.000 . . . . . . A 4 TRP HE3 . 34634 1 30 . 1 . 1 4 4 TRP HZ2 H 1 7.289 0.000 . . . . . . A 4 TRP HZ2 . 34634 1 31 . 1 . 1 4 4 TRP HZ3 H 1 6.806 0.000 . . . . . . A 4 TRP HZ3 . 34634 1 32 . 1 . 1 4 4 TRP HH2 H 1 6.876 0.000 . . . . . . A 4 TRP HH2 . 34634 1 33 . 1 . 1 5 5 PHE H H 1 7.838 0.000 . . . . . . A 5 PHE H . 34634 1 34 . 1 . 1 5 5 PHE HA H 1 4.189 0.000 . . . . . . A 5 PHE HA . 34634 1 35 . 1 . 1 5 5 PHE HB2 H 1 2.621 0.000 . . . . . . A 5 PHE HB2 . 34634 1 36 . 1 . 1 5 5 PHE HB3 H 1 2.892 0.000 . . . . . . A 5 PHE HB3 . 34634 1 37 . 1 . 1 5 5 PHE HD1 H 1 7.082 0.000 . . . . . . A 5 PHE HD1 . 34634 1 38 . 1 . 1 5 5 PHE HD2 H 1 7.082 0.000 . . . . . . A 5 PHE HD2 . 34634 1 39 . 1 . 1 5 5 PHE HE1 H 1 7.166 0.000 . . . . . . A 5 PHE HE1 . 34634 1 40 . 1 . 1 5 5 PHE HE2 H 1 7.166 0.000 . . . . . . A 5 PHE HE2 . 34634 1 41 . 1 . 1 6 6 LYS H H 1 7.839 0.001 . . . . . . A 6 LYS H . 34634 1 42 . 1 . 1 6 6 LYS HA H 1 3.852 0.000 . . . . . . A 6 LYS HA . 34634 1 43 . 1 . 1 6 6 LYS HB2 H 1 1.364 0.000 . . . . . . A 6 LYS HB2 . 34634 1 44 . 1 . 1 6 6 LYS HB3 H 1 1.578 0.000 . . . . . . A 6 LYS HB3 . 34634 1 45 . 1 . 1 6 6 LYS HG2 H 1 1.193 0.000 . . . . . . A 6 LYS HG2 . 34634 1 46 . 1 . 1 6 6 LYS HG3 H 1 1.193 0.000 . . . . . . A 6 LYS HG3 . 34634 1 47 . 1 . 1 6 6 LYS HD2 H 1 1.461 0.000 . . . . . . A 6 LYS HD2 . 34634 1 48 . 1 . 1 6 6 LYS HD3 H 1 1.461 0.000 . . . . . . A 6 LYS HD3 . 34634 1 49 . 1 . 1 6 6 LYS HE2 H 1 2.650 0.000 . . . . . . A 6 LYS HE2 . 34634 1 50 . 1 . 1 7 7 LYS H H 1 7.807 0.000 . . . . . . A 7 LYS H . 34634 1 51 . 1 . 1 7 7 LYS HA H 1 3.969 0.000 . . . . . . A 7 LYS HA . 34634 1 52 . 1 . 1 7 7 LYS HB2 H 1 1.848 0.001 . . . . . . A 7 LYS HB2 . 34634 1 53 . 1 . 1 7 7 LYS HB3 H 1 1.848 0.001 . . . . . . A 7 LYS HB3 . 34634 1 54 . 1 . 1 7 7 LYS HG2 H 1 1.477 0.000 . . . . . . A 7 LYS HG2 . 34634 1 55 . 1 . 1 7 7 LYS HG3 H 1 1.477 0.000 . . . . . . A 7 LYS HG3 . 34634 1 56 . 1 . 1 7 7 LYS HD2 H 1 1.661 0.000 . . . . . . A 7 LYS HD2 . 34634 1 57 . 1 . 1 7 7 LYS HD3 H 1 1.661 0.000 . . . . . . A 7 LYS HD3 . 34634 1 58 . 1 . 1 7 7 LYS HE2 H 1 2.940 0.000 . . . . . . A 7 LYS HE2 . 34634 1 59 . 1 . 1 7 7 LYS HE3 H 1 2.940 0.000 . . . . . . A 7 LYS HE3 . 34634 1 60 . 1 . 1 7 7 LYS HZ1 H 1 7.384 0.040 . . . . . . A 7 LYS HZ1 . 34634 1 61 . 1 . 1 7 7 LYS HZ2 H 1 7.384 0.040 . . . . . . A 7 LYS HZ2 . 34634 1 62 . 1 . 1 7 7 LYS HZ3 H 1 7.384 0.040 . . . . . . A 7 LYS HZ3 . 34634 1 63 . 1 . 1 8 8 PHE H H 1 8.190 0.000 . . . . . . A 8 PHE H . 34634 1 64 . 1 . 1 8 8 PHE HA H 1 4.236 0.000 . . . . . . A 8 PHE HA . 34634 1 65 . 1 . 1 8 8 PHE HB2 H 1 2.972 0.000 . . . . . . A 8 PHE HB2 . 34634 1 66 . 1 . 1 8 8 PHE HB3 H 1 3.073 0.000 . . . . . . A 8 PHE HB3 . 34634 1 67 . 1 . 1 8 8 PHE HD1 H 1 7.110 0.000 . . . . . . A 8 PHE HD1 . 34634 1 68 . 1 . 1 8 8 PHE HD2 H 1 7.110 0.000 . . . . . . A 8 PHE HD2 . 34634 1 69 . 1 . 1 8 8 PHE HE1 H 1 7.156 0.000 . . . . . . A 8 PHE HE1 . 34634 1 70 . 1 . 1 8 8 PHE HE2 H 1 7.156 0.000 . . . . . . A 8 PHE HE2 . 34634 1 71 . 1 . 1 9 9 DLE H H 1 8.631 0.001 . . . . . . A 9 DLE H . 34634 1 72 . 1 . 1 9 9 DLE HA H 1 3.691 0.000 . . . . . . A 9 DLE HA . 34634 1 73 . 1 . 1 9 9 DLE HG H 1 1.383 0.000 . . . . . . A 9 DLE HG . 34634 1 74 . 1 . 1 9 9 DLE HB2 H 1 1.776 0.000 . . . . . . A 9 DLE QB . 34634 1 75 . 1 . 1 9 9 DLE HB3 H 1 1.776 0.000 . . . . . . A 9 DLE QB . 34634 1 76 . 1 . 1 9 9 DLE HD11 H 1 0.638 0.000 . . . . . . A 9 DLE QD1 . 34634 1 77 . 1 . 1 9 9 DLE HD12 H 1 0.638 0.000 . . . . . . A 9 DLE QD1 . 34634 1 78 . 1 . 1 9 9 DLE HD13 H 1 0.638 0.000 . . . . . . A 9 DLE QD1 . 34634 1 79 . 1 . 1 9 9 DLE HD21 H 1 0.696 0.000 . . . . . . A 9 DLE QD2 . 34634 1 80 . 1 . 1 9 9 DLE HD22 H 1 0.696 0.000 . . . . . . A 9 DLE QD2 . 34634 1 81 . 1 . 1 9 9 DLE HD23 H 1 0.696 0.000 . . . . . . A 9 DLE QD2 . 34634 1 82 . 1 . 1 10 10 GLU H H 1 7.941 0.001 . . . . . . A 10 GLU H . 34634 1 83 . 1 . 1 10 10 GLU HA H 1 3.823 0.000 . . . . . . A 10 GLU HA . 34634 1 84 . 1 . 1 10 10 GLU HB2 H 1 1.970 0.000 . . . . . . A 10 GLU HB2 . 34634 1 85 . 1 . 1 10 10 GLU HB3 H 1 1.970 0.000 . . . . . . A 10 GLU HB3 . 34634 1 86 . 1 . 1 10 10 GLU HG2 H 1 2.198 0.001 . . . . . . A 10 GLU HG2 . 34634 1 87 . 1 . 1 10 10 GLU HG3 H 1 2.317 0.005 . . . . . . A 10 GLU HG3 . 34634 1 88 . 1 . 1 11 11 ARG H H 1 7.959 0.000 . . . . . . A 11 ARG H . 34634 1 89 . 1 . 1 11 11 ARG HA H 1 4.073 0.000 . . . . . . A 11 ARG HA . 34634 1 90 . 1 . 1 11 11 ARG HB2 H 1 1.973 0.001 . . . . . . A 11 ARG HB2 . 34634 1 91 . 1 . 1 11 11 ARG HB3 H 1 1.973 0.001 . . . . . . A 11 ARG HB3 . 34634 1 92 . 1 . 1 11 11 ARG HG2 H 1 1.591 0.000 . . . . . . A 11 ARG HG2 . 34634 1 93 . 1 . 1 11 11 ARG HG3 H 1 1.698 0.000 . . . . . . A 11 ARG HG3 . 34634 1 94 . 1 . 1 11 11 ARG HD2 H 1 3.128 0.000 . . . . . . A 11 ARG HD2 . 34634 1 95 . 1 . 1 11 11 ARG HD3 H 1 3.247 0.000 . . . . . . A 11 ARG HD3 . 34634 1 96 . 1 . 1 11 11 ARG HE H 1 7.260 0.000 . . . . . . A 11 ARG HE . 34634 1 97 . 1 . 1 12 12 ILE H H 1 7.507 0.000 . . . . . . A 12 ILE H . 34634 1 98 . 1 . 1 12 12 ILE HA H 1 3.911 0.000 . . . . . . A 12 ILE HA . 34634 1 99 . 1 . 1 12 12 ILE HB H 1 1.721 0.000 . . . . . . A 12 ILE HB . 34634 1 100 . 1 . 1 12 12 ILE HG12 H 1 1.007 0.000 . . . . . . A 12 ILE HG12 . 34634 1 101 . 1 . 1 12 12 ILE HG13 H 1 1.041 0.000 . . . . . . A 12 ILE HG13 . 34634 1 102 . 1 . 1 12 12 ILE HG21 H 1 0.759 0.000 . . . . . . A 12 ILE HG21 . 34634 1 103 . 1 . 1 12 12 ILE HG22 H 1 0.759 0.000 . . . . . . A 12 ILE HG22 . 34634 1 104 . 1 . 1 12 12 ILE HG23 H 1 0.759 0.000 . . . . . . A 12 ILE HG23 . 34634 1 105 . 1 . 1 12 12 ILE HD11 H 1 0.570 0.000 . . . . . . A 12 ILE HD11 . 34634 1 106 . 1 . 1 12 12 ILE HD12 H 1 0.570 0.000 . . . . . . A 12 ILE HD12 . 34634 1 107 . 1 . 1 12 12 ILE HD13 H 1 0.570 0.000 . . . . . . A 12 ILE HD13 . 34634 1 108 . 1 . 1 13 13 LEU H H 1 8.038 0.000 . . . . . . A 13 LEU H . 34634 1 109 . 1 . 1 13 13 LEU HA H 1 4.258 0.000 . . . . . . A 13 LEU HA . 34634 1 110 . 1 . 1 13 13 LEU HB2 H 1 1.527 0.000 . . . . . . A 13 LEU HB2 . 34634 1 111 . 1 . 1 13 13 LEU HB3 H 1 1.527 0.000 . . . . . . A 13 LEU HB3 . 34634 1 112 . 1 . 1 13 13 LEU HG H 1 1.683 0.000 . . . . . . A 13 LEU HG . 34634 1 113 . 1 . 1 13 13 LEU HD11 H 1 0.847 0.002 . . . . . . A 13 LEU HD11 . 34634 1 114 . 1 . 1 13 13 LEU HD12 H 1 0.847 0.002 . . . . . . A 13 LEU HD12 . 34634 1 115 . 1 . 1 13 13 LEU HD13 H 1 0.847 0.002 . . . . . . A 13 LEU HD13 . 34634 1 116 . 1 . 1 13 13 LEU HD21 H 1 0.847 0.002 . . . . . . A 13 LEU HD21 . 34634 1 117 . 1 . 1 13 13 LEU HD22 H 1 0.847 0.002 . . . . . . A 13 LEU HD22 . 34634 1 118 . 1 . 1 13 13 LEU HD23 H 1 0.847 0.002 . . . . . . A 13 LEU HD23 . 34634 1 119 . 1 . 1 14 14 NH2 HN1 H 1 7.006 0.000 . . . . . . A 14 NH2 HN1 . 34634 1 120 . 1 . 1 14 14 NH2 HN2 H 1 6.861 0.000 . . . . . . A 14 NH2 HN2 . 34634 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 34634 _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 1Hy #INAME 2 1Hx 2 9.997 9.997 1 U 1.180e+05 0.00e+00 - 0 76 76 0 4 7.365 9.997 1 U 1.119e+04 0.00e+00 - 0 72 76 0 6 7.289 7.289 1 U 1.903e+05 0.00e+00 - 0 79 79 0 9 9.997 7.365 1 U 1.054e+04 0.00e+00 - 0 76 72 0 11 7.289 9.997 1 U 4.854e+03 0.00e+00 - 0 79 76 0 18 6.876 6.876 1 U 7.125e+04 0.00e+00 - 0 80 80 0 20 6.806 6.806 1 U 6.648e+04 0.00e+00 - 0 77 77 0 21 6.876 6.806 1 U 8.996e+03 0.00e+00 - 0 80 77 0 22 6.806 6.876 1 U 5.686e+03 0.00e+00 - 0 77 80 0 24 7.209 6.806 1 U 6.725e+03 0.00e+00 - 0 73 77 0 25 7.209 7.209 1 U 1.782e+05 0.00e+00 - 0 73 73 0 26 7.289 6.876 1 U 9.658e+03 0.00e+00 - 0 79 80 0 28 7.365 7.365 1 U 2.028e+05 0.00e+00 - 0 72 72 0 29 3.193 7.365 1 U 4.007e+03 0.00e+00 - 0 63 72 0 30 3.258 7.365 1 U 2.916e+03 0.00e+00 - 0 64 72 0 31 4.295 7.365 1 U 2.495e+03 0.00e+00 - 0 61 72 0 34 7.564 7.564 1 U 2.689e+04 0.00e+00 - 0 59 59 0 35 3.258 7.564 1 U 9.754e+02 0.00e+00 - 0 64 59 0 38 4.189 7.838 1 U 1.646e+03 0.00e+00 - 0 85 83 0 41 7.838 7.838 1 U -7.252e+06 0.00e+00 - 0 83 83 0 43 4.189 7.082 1 U 1.961e+03 0.00e+00 - 0 85 102 0 49 2.892 7.082 1 U 2.687e+03 0.00e+00 - 0 88 102 0 50 2.621 7.082 1 U 2.054e+03 0.00e+00 - 0 87 102 0 56 7.839 7.839 1 U -6.802e+06 0.00e+00 - 0 106 106 0 60 1.778 7.735 1 U 3.483e+03 0.00e+00 - 0 29 25 0 67 1.848 7.807 1 U 1.358e+04 0.00e+00 - 0 122 116 0 68 1.661 7.807 1 U 2.868e+03 0.00e+00 - 0 130 116 0 69 1.477 7.807 1 U 2.824e+03 0.00e+00 - 0 126 116 0 72 1.661 7.418 1 U 9.037e+02 0.00e+00 - 0 130 139 0 100 1.973 7.959 1 U 5.009e+03 0.00e+00 - 0 200 194 0 103 4.258 8.038 1 U 5.279e+03 0.00e+00 - 0 243 241 0 110 4.073 7.507 1 U 1.219e+03 0.00e+00 - 0 196 220 0 111 3.911 7.507 1 U 2.547e+03 0.00e+00 - 0 222 220 0 112 1.721 7.507 1 U 5.527e+03 0.00e+00 - 0 224 220 0 113 1.591 7.507 1 U 1.101e+03 0.00e+00 - 0 202 220 0 114 0.759 7.507 1 U 1.604e+03 0.00e+00 - 0 225 220 0 117 1.973 7.507 1 U 3.937e+03 0.00e+00 - 0 200 220 0 124 1.527 8.038 1 U 4.516e+03 0.00e+00 - 0 247 241 0 125 1.683 8.038 1 U 1.398e+04 0.00e+00 - 0 249 241 0 127 0.845 8.038 1 U 4.055e+03 0.00e+00 - 0 260 241 0 131 4.433 7.317 1 U 6.459e+03 0.00e+00 - 0 4 21 0 132 4.189 7.166 1 U 2.184e+02 0.00e+00 - 0 85 103 0 133 2.621 7.166 1 U 7.065e+02 0.00e+00 - 0 87 103 0 134 8.631 8.631 1 U 1.916e+04 0.00e+00 - 0 165 165 0 136 8.190 8.190 1 U 1.679e+04 0.00e+00 - 0 142 142 0 137 7.807 7.807 1 U 9.691e+04 0.00e+00 - 0 116 116 0 138 7.735 7.735 1 U 5.972e+04 0.00e+00 - 0 25 25 0 139 7.507 7.507 1 U 4.602e+04 0.00e+00 - 0 220 220 0 140 7.317 7.317 1 U 6.577e+05 0.00e+00 - 0 21 21 0 141 2.972 4.236 1 U 1.077e+03 0.00e+00 - 0 146 144 0 142 4.189 4.189 1 U 3.447e+04 0.00e+00 - 0 85 85 0 143 4.295 4.295 1 U 1.125e+04 0.00e+00 - 0 61 61 0 144 3.852 3.852 1 U 3.894e+04 0.00e+00 - 0 108 108 0 145 3.969 3.969 1 U 6.879e+04 0.00e+00 - 0 118 118 0 146 3.691 3.691 1 U 4.622e+04 0.00e+00 - 0 167 167 0 147 4.073 4.073 1 U 1.077e+05 0.00e+00 - 0 196 196 0 148 4.189 4.189 1 U 3.447e+04 0.00e+00 - 0 27 27 0 149 3.911 3.911 1 U 1.108e+05 0.00e+00 - 0 222 222 0 152 2.892 2.892 1 U 6.790e+04 0.00e+00 - 0 88 88 0 153 2.621 2.621 1 U 3.177e+04 0.00e+00 - 0 87 87 0 154 2.940 2.940 1 U 3.526e+05 0.00e+00 - 0 134 134 0 161 2.256 2.256 1 U 6.281e+04 0.00e+00 - 0 48 48 0 166 2.892 7.166 1 U 7.926e+02 0.00e+00 - 0 88 103 0 171 1.973 1.973 1 U 1.712e+05 0.00e+00 - 0 200 200 0 176 0.845 7.507 1 U 5.201e+02 0.00e+00 - 0 260 220 0 177 0.570 7.507 1 U 9.321e+02 0.00e+00 - 0 234 220 0 192 8.038 8.038 1 U 7.817e+04 0.00e+00 - 0 241 241 0 193 7.959 7.959 1 U 1.835e+04 0.00e+00 - 0 194 194 0 194 7.166 7.166 1 U 5.019e+05 0.00e+00 - 0 103 103 0 195 7.156 7.156 1 U 3.190e+05 0.00e+00 - 0 162 162 0 196 7.110 7.110 1 U 6.796e+05 0.00e+00 - 0 161 161 0 215 7.338 7.338 1 U -1.100e+05 0.00e+00 - 0 139 139 0 218 7.307 7.735 1 U 1.077e+03 0.00e+00 - 0 0 25 0 219 7.735 7.317 1 U 1.904e+03 0.00e+00 - 0 25 21 0 224 7.564 7.365 1 U 3.824e+03 0.00e+00 - 0 59 72 0 225 7.365 7.564 1 U 2.208e+03 0.00e+00 - 0 72 59 0 228 6.806 7.209 1 U 8.170e+03 0.00e+00 - 0 77 73 0 241 7.838 7.564 1 U 5.381e+02 0.00e+00 - 0 83 59 0 250 3.233 3.233 1 U 1.113e+05 0.00e+00 - 0 7 7 0 251 3.169 3.169 1 U 1.627e+05 0.00e+00 - 0 6 6 0 252 3.233 3.169 1 U 6.437e+04 0.00e+00 - 0 7 6 0 253 3.169 3.233 1 U 8.451e+04 0.00e+00 - 0 6 7 0 254 3.128 3.128 1 U 1.358e+05 0.00e+00 - 0 208 208 0 256 3.258 3.258 1 U 1.541e+05 0.00e+00 - 0 64 64 0 257 3.193 3.193 1 U 2.530e+04 0.00e+00 - 0 63 63 0 260 1.661 1.661 1 U 2.099e+05 0.00e+00 - 0 130 130 0 262 1.683 1.683 1 U 1.551e+05 0.00e+00 - 0 249 249 0 267 1.477 1.477 1 U 6.947e+04 0.00e+00 - 0 126 126 0 268 1.007 1.007 1 U 9.860e+04 0.00e+00 - 0 231 231 0 271 0.759 0.759 1 U 1.148e+06 0.00e+00 - 0 225 225 0 273 0.570 0.570 1 U 3.943e+05 0.00e+00 - 0 234 234 0 274 0.693 0.693 1 U 8.236e+05 0.00e+00 - 0 30 30 0 275 1.778 1.778 1 U 1.258e+05 0.00e+00 - 0 29 29 0 276 3.707 2.256 1 U 1.992e+03 0.00e+00 - 0 55 48 0 277 3.707 2.014 1 U 1.049e+04 0.00e+00 - 0 55 53 0 279 2.256 3.707 1 U 1.431e+03 0.00e+00 - 0 48 55 0 280 2.014 3.707 1 U 9.522e+03 0.00e+00 - 0 53 55 0 283 1.778 3.707 1 U 2.253e+03 0.00e+00 - 0 29 55 0 301 4.388 2.256 1 U 6.838e+03 0.00e+00 - 0 45 48 0 303 4.258 4.258 1 U 3.053e+04 0.00e+00 - 0 243 243 0 304 4.258 1.527 1 U 5.351e+03 0.00e+00 - 0 243 247 0 305 4.258 1.683 1 U 5.673e+03 0.00e+00 - 0 243 249 0 306 4.258 0.850 1 U 2.661e+04 0.00e+00 - 0 243 260 0 307 4.295 3.193 1 U 7.317e+03 0.00e+00 - 0 61 63 0 321 8.038 6.861 1 U 2.060e+03 0.00e+00 - 0 241 263 0 322 6.861 8.038 1 U 2.090e+03 0.00e+00 - 0 263 241 0 324 8.038 7.006 1 U 4.148e+03 0.00e+00 - 0 241 262 0 325 7.006 7.006 1 U 7.353e+04 0.00e+00 - 0 262 262 0 326 6.861 6.861 1 U 4.335e+04 0.00e+00 - 0 263 263 0 327 6.861 7.006 1 U 4.491e+04 0.00e+00 - 0 263 262 0 328 7.006 6.861 1 U 4.038e+04 0.00e+00 - 0 262 263 0 329 4.258 7.006 1 U 1.322e+03 0.00e+00 - 0 243 262 0 330 4.258 6.861 1 U 8.150e+02 0.00e+00 - 0 243 263 0 331 4.073 7.006 1 U 5.104e+02 0.00e+00 - 0 196 262 0 336 1.527 7.006 1 U 7.165e+02 0.00e+00 - 0 247 262 0 337 1.683 7.006 1 U 1.591e+03 0.00e+00 - 0 249 262 0 338 0.845 7.006 1 U 7.086e+02 0.00e+00 - 0 260 262 0 343 1.527 6.861 1 U 5.892e+02 0.00e+00 - 0 247 263 0 344 1.683 6.861 1 U 9.733e+02 0.00e+00 - 0 249 263 0 358 1.007 0.570 1 U 1.113e+04 0.00e+00 - 0 231 234 0 364 1.007 0.759 1 U 1.602e+04 0.00e+00 - 0 231 225 0 370 1.041 0.570 1 U 1.922e+03 0.00e+00 - 0 232 234 0 371 1.383 0.638 1 U 9.772e+03 0.00e+00 - 0 173 174 0 372 1.776 0.638 1 U 1.022e+04 0.00e+00 - 0 171 174 0 375 7.959 7.507 1 U 2.385e+03 0.00e+00 - 0 194 220 0 376 7.507 7.959 1 U 2.225e+03 0.00e+00 - 0 220 194 0 393 1.383 0.696 1 U 6.517e+02 0.00e+00 - 0 173 175 0 406 1.721 0.570 1 U 3.373e+03 0.00e+00 - 0 224 234 0 407 1.776 0.696 1 U 1.261e+04 0.00e+00 - 0 171 175 0 415 1.007 1.721 1 U 5.399e+03 0.00e+00 - 0 231 224 0 422 3.128 1.973 1 U 2.459e+03 0.00e+00 - 0 208 200 0 423 2.940 1.848 1 U 9.080e+02 0.00e+00 - 0 134 122 0 424 2.940 1.661 1 U 3.491e+03 0.00e+00 - 0 134 130 0 426 3.128 1.698 1 U 3.014e+03 0.00e+00 - 0 208 203 0 430 1.973 3.128 1 U 3.106e+03 0.00e+00 - 0 200 208 0 431 1.698 3.128 1 U 4.081e+03 0.00e+00 - 0 203 208 0 432 1.848 2.940 1 U 9.804e+02 0.00e+00 - 0 122 134 0 433 1.661 2.940 1 U 5.584e+03 0.00e+00 - 0 130 134 0 434 2.892 2.621 1 U 8.465e+03 0.00e+00 - 0 88 87 0 435 2.621 2.892 1 U 9.022e+03 0.00e+00 - 0 87 88 0 438 1.477 2.940 1 U 1.348e+03 0.00e+00 - 0 126 134 0 439 2.940 1.477 1 U 5.779e+02 0.00e+00 - 0 134 126 0 440 3.911 1.721 1 U 2.559e+03 0.00e+00 - 0 222 224 0 468 4.189 2.621 1 U 1.457e+03 0.00e+00 - 0 85 87 0 469 4.189 3.707 1 U 1.231e+04 0.00e+00 - 0 27 55 0 471 3.707 4.189 1 U 6.789e+03 0.00e+00 - 0 55 27 0 478 3.128 4.073 1 U 1.085e+03 0.00e+00 - 0 208 196 0 480 3.193 4.295 1 U 6.656e+02 0.00e+00 - 0 63 61 0 481 3.258 4.295 1 U 6.974e+02 0.00e+00 - 0 64 61 0 483 4.295 3.258 1 U 5.985e+03 0.00e+00 - 0 61 64 0 495 2.892 4.189 1 U 4.614e+02 0.00e+00 - 0 88 85 0 496 4.189 2.892 1 U 1.609e+03 0.00e+00 - 0 85 88 0 498 2.621 4.189 1 U 3.872e+02 0.00e+00 - 0 87 85 0 500 1.527 4.258 1 U 1.453e+03 0.00e+00 - 0 247 243 0 501 1.683 4.258 1 U 1.418e+03 0.00e+00 - 0 249 243 0 502 1.041 3.911 1 U 3.171e+02 0.00e+00 - 0 232 222 0 503 1.007 3.911 1 U 3.478e+03 0.00e+00 - 0 231 222 0 504 3.911 1.041 1 U 1.076e+03 0.00e+00 - 0 222 232 0 505 3.911 1.007 1 U 2.159e+03 0.00e+00 - 0 222 231 0 506 3.911 0.759 1 U 9.979e+03 0.00e+00 - 0 222 225 0 507 3.911 0.570 1 U 5.673e+03 0.00e+00 - 0 222 234 0 508 0.759 3.911 1 U 6.331e+03 0.00e+00 - 0 225 222 0 509 0.570 3.911 1 U 4.687e+03 0.00e+00 - 0 234 222 0 510 0.638 3.691 1 U 2.476e+03 0.00e+00 - 0 174 167 0 511 1.969 4.189 1 U 5.758e+02 0.00e+00 - 0 0 27 0 512 0.850 4.258 1 U 2.869e+03 0.00e+00 - 0 260 243 0 513 3.691 1.776 1 U 3.835e+03 0.00e+00 - 0 167 171 0 514 3.691 1.383 1 U 1.330e+03 0.00e+00 - 0 167 173 0 519 1.721 3.911 1 U 3.483e+03 0.00e+00 - 0 224 222 0 521 1.973 4.073 1 U 7.499e+03 0.00e+00 - 0 200 196 0 536 1.477 3.969 1 U 1.756e+03 0.00e+00 - 0 126 118 0 546 3.258 3.193 1 U 2.417e+04 0.00e+00 - 0 64 63 0 547 3.193 3.258 1 U 6.911e+03 0.00e+00 - 0 63 64 0 552 3.691 0.696 1 U 2.820e+03 0.00e+00 - 0 167 175 0 553 3.691 0.638 1 U 8.736e+03 0.00e+00 - 0 167 174 0 561 1.776 3.691 1 U 1.181e+03 0.00e+00 - 0 171 167 0 562 1.383 3.691 1 U 6.763e+02 0.00e+00 - 0 173 167 0 568 7.807 3.969 1 U 3.710e+03 0.00e+00 - 0 116 118 0 569 7.735 4.189 1 U 9.066e+02 0.00e+00 - 0 25 27 0 571 7.507 3.911 1 U 2.784e+03 0.00e+00 - 0 220 222 0 573 7.338 2.940 1 U 8.522e+02 0.00e+00 - 0 139 134 0 576 7.735 1.778 1 U 2.993e+03 0.00e+00 - 0 25 29 0 594 7.839 3.852 1 U 1.312e+03 0.00e+00 - 0 106 108 0 608 7.838 2.892 1 U 1.417e+03 0.00e+00 - 0 83 88 0 610 7.317 3.233 1 U 3.634e+03 0.00e+00 - 0 21 7 0 611 7.317 3.169 1 U 3.877e+03 0.00e+00 - 0 21 6 0 612 8.038 4.258 1 U 1.007e+03 0.00e+00 - 0 241 243 0 613 8.038 1.683 1 U 6.824e+03 0.00e+00 - 0 241 249 0 614 8.038 1.527 1 U 2.849e+03 0.00e+00 - 0 241 247 0 615 8.038 3.911 1 U 1.461e+03 0.00e+00 - 0 241 222 0 616 8.038 0.850 1 U 4.210e+03 0.00e+00 - 0 241 260 0 618 8.038 1.721 1 U 4.899e+03 0.00e+00 - 0 241 224 0 621 7.807 1.848 1 U 7.193e+03 0.00e+00 - 0 116 122 0 623 7.807 3.852 1 U 6.875e+02 0.00e+00 - 0 116 108 0 632 7.735 3.233 1 U 1.704e+03 0.00e+00 - 0 25 7 0 633 7.838 2.621 1 U 7.477e+02 0.00e+00 - 0 83 87 0 635 7.564 3.193 1 U 2.446e+03 0.00e+00 - 0 59 63 0 636 7.564 3.258 1 U 1.770e+03 0.00e+00 - 0 59 64 0 639 7.507 4.073 1 U 1.191e+03 0.00e+00 - 0 220 196 0 640 7.507 1.721 1 U 4.346e+03 0.00e+00 - 0 220 224 0 641 7.507 1.007 1 U 3.072e+03 0.00e+00 - 0 220 231 0 642 7.507 1.041 1 U 1.430e+03 0.00e+00 - 0 220 232 0 643 7.507 0.759 1 U 2.752e+03 0.00e+00 - 0 220 225 0 644 7.507 0.570 1 U 1.189e+03 0.00e+00 - 0 220 234 0 650 4.433 4.433 1 U 1.477e+03 0.00e+00 - 0 4 4 0 651 7.365 3.258 1 U 2.030e+03 0.00e+00 - 0 72 64 0 652 7.365 3.193 1 U 2.748e+03 0.00e+00 - 0 72 63 0 663 7.209 3.193 1 U 2.469e+03 0.00e+00 - 0 73 63 0 665 7.082 7.082 1 U 3.301e+05 0.00e+00 - 0 102 102 0 667 7.082 2.621 1 U 9.463e+02 0.00e+00 - 0 102 87 0 686 1.778 9.997 1 U 8.881e+02 0.00e+00 - 0 29 76 0 687 4.433 3.233 1 U 3.732e+03 0.00e+00 - 0 4 7 0 688 4.433 3.169 1 U 4.101e+03 0.00e+00 - 0 4 6 0 690 3.969 1.848 1 U 5.962e+03 0.00e+00 - 0 118 122 0 691 3.969 1.477 1 U 1.239e+03 0.00e+00 - 0 118 126 0 697 8.038 7.507 1 U 4.540e+03 0.00e+00 - 0 241 220 0 698 7.507 8.038 1 U 6.974e+03 0.00e+00 - 0 220 241 0 700 4.433 7.271 1 U 9.659e+02 0.00e+00 - 0 4 22 0 701 4.388 4.388 1 U 3.771e+03 0.00e+00 - 0 45 45 0 703 3.823 3.823 1 U 8.161e+04 0.00e+00 - 0 300 300 0 720 4.073 1.973 1 U 8.931e+03 0.00e+00 - 0 196 200 0 724 7.507 7.006 1 U 4.093e+02 0.00e+00 - 0 220 262 0 736 3.128 1.591 1 U 2.798e+03 0.00e+00 - 0 208 202 0 738 1.591 3.128 1 U 3.445e+03 0.00e+00 - 0 202 208 0 743 4.073 7.959 1 U 2.314e+03 0.00e+00 - 0 196 194 0 753 3.823 6.861 1 U 8.796e+02 0.00e+00 - 0 300 263 0 757 3.969 7.807 1 U 5.809e+03 0.00e+00 - 0 118 116 0 763 3.852 7.839 1 U 2.642e+03 0.00e+00 - 0 108 106 0 764 0.693 7.735 1 U 4.527e+03 0.00e+00 - 0 30 25 0 765 0.631 7.735 1 U 9.863e+02 0.00e+00 - 0 31 25 0 767 3.696 7.735 1 U 1.244e+03 0.00e+00 - 0 55 25 0 769 4.295 7.564 1 U 1.203e+03 0.00e+00 - 0 61 59 0 772 2.945 7.807 1 U 5.419e+02 0.00e+00 - 0 0 116 0 775 2.892 7.838 1 U 2.341e+03 0.00e+00 - 0 88 83 0 776 2.621 7.838 1 U 1.493e+03 0.00e+00 - 0 87 83 0 778 3.911 8.038 1 U 1.990e+03 0.00e+00 - 0 222 241 0 781 0.759 8.038 1 U 2.505e+03 0.00e+00 - 0 225 241 0 790 0.845 6.861 1 U 5.004e+02 0.00e+00 - 0 260 263 0 803 0.631 7.270 1 U 8.025e+02 0.00e+00 - 0 31 22 0 805 4.433 7.735 1 U 6.572e+03 0.00e+00 - 0 4 25 0 806 4.189 7.270 1 U 7.280e+02 0.00e+00 - 0 27 22 0 812 4.388 2.015 1 U 5.407e+03 0.00e+00 - 0 45 53 0 814 3.193 7.564 1 U 1.176e+03 0.00e+00 - 0 63 59 0 816 4.388 7.564 1 U 1.458e+03 0.00e+00 - 0 45 59 0 819 4.189 7.317 1 U 1.443e+03 0.00e+00 - 0 27 21 0 820 0.693 7.270 1 U 8.956e+02 0.00e+00 - 0 30 22 0 821 0.631 7.317 1 U 1.288e+03 0.00e+00 - 0 31 21 0 822 0.693 7.317 1 U 3.023e+03 0.00e+00 - 0 30 21 0 825 3.696 7.365 1 U 5.658e+02 0.00e+00 - 0 55 72 0 827 0.693 7.365 1 U 1.312e+03 0.00e+00 - 0 30 72 0 828 1.778 7.365 1 U 7.366e+02 0.00e+00 - 0 29 72 0 829 2.034 7.365 1 U 1.511e+03 0.00e+00 - 0 0 72 0 830 3.823 7.006 1 U 1.192e+03 0.00e+00 - 0 300 262 0 831 4.189 7.735 1 U 2.579e+03 0.00e+00 - 0 27 25 0 832 1.591 7.260 1 U 2.734e+03 0.00e+00 - 0 202 210 0 833 1.698 7.260 1 U 1.955e+03 0.00e+00 - 0 203 210 0 834 1.973 7.260 1 U 2.355e+03 0.00e+00 - 0 200 210 0 839 1.477 7.420 1 U 6.436e+02 0.00e+00 - 0 126 139 0 840 1.848 7.419 1 U 2.610e+02 0.00e+00 - 0 122 139 0 854 1.591 1.591 1 U 2.003e+05 0.00e+00 - 0 202 202 0 858 1.698 1.698 1 U 1.231e+05 0.00e+00 - 0 203 203 0 859 1.721 1.721 1 U 7.192e+04 0.00e+00 - 0 224 224 0 860 1.848 1.848 1 U 1.307e+05 0.00e+00 - 0 122 122 0 862 0.631 0.631 1 U 1.111e+06 0.00e+00 - 0 31 31 0 864 0.845 0.849 1 U 1.862e+06 0.00e+00 - 0 260 260 0 865 7.006 8.038 1 U 3.613e+03 0.00e+00 - 0 262 241 0 866 3.233 7.735 1 U 6.154e+02 0.00e+00 - 0 7 25 0 867 3.169 7.735 1 U 1.413e+03 0.00e+00 - 0 6 25 0 868 4.189 0.693 1 U 8.157e+03 0.00e+00 - 0 27 30 0 869 4.189 0.631 1 U 8.100e+03 0.00e+00 - 0 27 31 0 870 0.693 9.997 1 U 9.385e+02 0.00e+00 - 0 30 76 0 871 0.631 9.997 1 U 1.348e+03 0.00e+00 - 0 31 76 0 872 3.710 3.707 1 U 5.815e+04 0.00e+00 - 0 55 55 0 876 4.236 4.236 1 U 1.419e+04 0.00e+00 - 0 144 144 0 877 4.236 3.073 1 U 5.986e+03 0.00e+00 - 0 144 147 0 878 4.236 2.972 1 U 4.432e+03 0.00e+00 - 0 144 146 0 879 3.073 3.073 1 U 5.221e+04 0.00e+00 - 0 147 147 0 880 2.972 2.972 1 U 6.819e+04 0.00e+00 - 0 146 146 0 881 4.236 8.190 1 U 1.639e+03 0.00e+00 - 0 144 142 0 882 3.073 8.190 1 U 3.079e+03 0.00e+00 - 0 147 142 0 883 2.972 8.190 1 U 2.777e+03 0.00e+00 - 0 146 142 0 884 3.691 8.631 1 U 2.185e+03 0.00e+00 - 0 167 165 0 885 0.638 8.631 1 U 1.326e+03 0.00e+00 - 0 174 165 0 886 4.236 8.631 1 U 1.121e+03 0.00e+00 - 0 144 165 0 888 3.691 7.941 1 U 1.743e+03 0.00e+00 - 0 167 187 0 889 2.312 7.941 1 U 3.952e+03 0.00e+00 - 0 307 187 0 890 2.197 7.941 1 U 5.598e+03 0.00e+00 - 0 306 187 0 891 3.823 7.941 1 U 3.466e+03 0.00e+00 - 0 300 187 0 892 3.823 2.321 1 U 2.361e+03 0.00e+00 - 0 300 307 0 893 3.823 2.197 1 U 2.487e+03 0.00e+00 - 0 300 306 0 894 3.823 1.970 1 U 3.602e+03 0.00e+00 - 0 300 304 0 895 1.971 7.941 1 U 4.633e+03 0.00e+00 - 0 304 187 0 896 1.973 3.247 1 U 2.929e+03 0.00e+00 - 0 200 207 0 897 1.698 3.247 1 U 3.078e+03 0.00e+00 - 0 203 207 0 898 1.591 3.247 1 U 2.494e+03 0.00e+00 - 0 202 207 0 899 3.247 1.973 1 U 2.248e+03 0.00e+00 - 0 207 200 0 900 3.247 1.698 1 U 2.502e+03 0.00e+00 - 0 207 203 0 901 3.247 1.591 1 U 1.915e+03 0.00e+00 - 0 207 202 0 902 1.698 4.073 1 U 2.967e+03 0.00e+00 - 0 203 196 0 903 1.591 4.073 1 U 1.924e+03 0.00e+00 - 0 202 196 0 904 4.073 1.698 1 U 3.146e+03 0.00e+00 - 0 196 203 0 906 4.073 1.591 1 U 2.412e+03 0.00e+00 - 0 196 202 0 907 3.247 3.247 1 U 8.847e+03 0.00e+00 - 0 207 207 0 908 3.247 4.073 1 U 2.057e+03 0.00e+00 - 0 207 196 0 909 3.969 8.191 1 U 1.032e+03 0.00e+00 - 0 118 142 0 910 3.969 7.941 1 U 1.308e+03 0.00e+00 - 0 118 187 0 911 3.823 8.038 1 U 1.254e+03 0.00e+00 - 0 300 241 0 912 3.852 7.807 1 U 1.869e+03 0.00e+00 - 0 108 116 0 913 3.852 8.632 1 U 9.804e+02 0.00e+00 - 0 108 165 0 914 4.189 8.191 1 U 2.046e+01 0.00e+00 - 0 85 142 0 916 2.958 7.419 1 U 2.131e+03 0.00e+00 - 0 0 139 0 917 3.233 7.317 1 U 4.676e+03 0.00e+00 - 0 7 21 0 918 3.169 7.317 1 U 5.704e+03 0.00e+00 - 0 6 21 0 919 2.650 1.578 1 U 6.432e+02 0.00e+00 - 0 331 111 0 920 2.650 1.364 1 U 1.338e+03 0.00e+00 - 0 331 110 0 921 2.650 1.193 1 U 8.221e+02 0.00e+00 - 0 331 325 0 922 2.650 1.461 1 U 1.759e+03 0.00e+00 - 0 331 329 0 923 3.852 1.369 1 U 2.267e+03 0.00e+00 - 0 108 0 0 924 3.852 1.463 1 U 1.102e+03 0.00e+00 - 0 108 0 0 925 3.852 1.581 1 U 9.606e+02 0.00e+00 - 0 108 0 0 926 2.650 7.429 1 U 1.724e+03 0.00e+00 - 0 331 0 0 927 4.388 7.807 1 U 7.929e+02 0.00e+00 - 0 45 116 0 928 4.236 7.959 1 U 1.015e+03 0.00e+00 - 0 144 194 0 929 4.236 7.507 1 U 4.297e+02 0.00e+00 - 0 144 220 0 930 7.941 7.941 1 U 4.211e+04 0.00e+00 - 0 187 187 0 931 8.632 8.190 1 U 1.215e+03 0.00e+00 - 0 165 142 0 932 8.631 7.943 1 U 1.943e+03 0.00e+00 - 0 165 187 0 933 8.189 8.631 1 U 1.211e+03 0.00e+00 - 0 142 165 0 934 7.943 8.631 1 U 1.779e+03 0.00e+00 - 0 187 165 0 935 7.808 8.190 1 U 1.435e+03 0.00e+00 - 0 116 142 0 936 8.190 7.807 1 U 3.301e+03 0.00e+00 - 0 142 116 0 937 8.190 7.841 1 U 4.887e+02 0.00e+00 - 0 142 106 0 938 9.997 7.289 1 U 5.801e+03 0.00e+00 - 0 76 79 0 940 2.972 7.110 1 U 7.259e+03 0.00e+00 - 0 146 161 0 941 3.073 7.110 1 U 5.925e+03 0.00e+00 - 0 147 161 0 942 3.073 7.156 1 U 2.203e+03 0.00e+00 - 0 147 162 0 943 2.972 7.156 1 U 2.464e+03 0.00e+00 - 0 146 162 0 944 8.190 7.111 1 U 7.407e+02 0.00e+00 - 0 142 161 0 945 8.631 7.111 1 U 9.208e+02 0.00e+00 - 0 165 161 0 946 3.247 7.260 1 U 4.949e+03 0.00e+00 - 0 207 210 0 947 3.128 7.260 1 U 5.830e+03 0.00e+00 - 0 208 210 0 948 4.236 7.111 1 U 7.877e+03 0.00e+00 - 0 144 161 0 949 4.236 7.156 1 U 3.027e+03 0.00e+00 - 0 144 162 0 950 4.295 7.209 1 U 2.141e+03 0.00e+00 - 0 61 73 0 952 3.193 7.210 1 U 2.995e+03 0.00e+00 - 0 63 73 0 953 2.972 8.634 1 U 1.676e+03 0.00e+00 - 0 146 165 0 954 4.295 1.850 1 U 2.559e+03 0.00e+00 - 0 61 122 0 955 3.969 2.199 1 U 1.726e+03 0.00e+00 - 0 118 306 0 956 4.236 1.976 1 U 3.286e+03 0.00e+00 - 0 144 200 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 . . 34634 1 2 . . H 1 H . . 8400 Hz . . . 4.70 . . 34634 1 stop_ save_