data_34367 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 34367 _Entry.Title ; NMR structure of peptide 8, characterized by a trans-4-cyclohexyl-Pro, with a dramatic reduction in activity on E. coli ATCC and lost effect on P. aeruginosa. ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2019-03-07 _Entry.Accession_date 2019-03-07 _Entry.Last_release_date 2019-10-03 _Entry.Original_release_date 2019-10-03 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.1.32 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _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_experimental_methods.ID _Entry_experimental_methods.Method _Entry_experimental_methods.Subtype _Entry_experimental_methods.Entry_ID 1 'SOLUTION NMR' 'SOLUTION NMR' 34367 stop_ 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. . . . 34367 2 A. Carotenuto A. . . . 34367 3 F. Merlino F. . . . 34367 4 P. Grieco P. . . . 34367 5 E. Novellino E. . . . 34367 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID AMPs . 34367 ANTIBIOTIC . 34367 Antimicrobial . 34367 'Proline derivatives' . 34367 Temporins . 34367 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 34367 spectral_peak_list 1 34367 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 112 34367 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2019-10-10 . original BMRB . 34367 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 6QXC . 34367 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 34367 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI 10.1002/cmdc.201900221 _Citation.PubMed_ID 31087626 _Citation.Full_citation . _Citation.Title ; The Outcomes of Decorated Prolines in the Discovery of Antimicrobial Peptides from Temporin-L. ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Chemmedchem _Citation.Journal_name_full . _Citation.Journal_volume 14 _Citation.Journal_issue 13 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1860-7187 _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 1283 _Citation.Page_last 1290 _Citation.Year 2019 _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 E. Buommino E. . . . 34367 1 2 A. Carotenuto A. . . . 34367 1 3 I. Antignano I. . . . 34367 1 4 R. Bellavita R. . . . 34367 1 5 B. Casciaro B. . . . 34367 1 6 M. Loffredo M. R. . . 34367 1 7 F. Merlino F. . . . 34367 1 8 E. Novellino E. . . . 34367 1 9 M. Mangoni M. L. . . 34367 1 10 F. Nocera F. P. . . 34367 1 11 D. Brancaccio D. . . . 34367 1 12 P. Punzi P. . . . 34367 1 13 D. Roversi D. . . . 34367 1 14 R. Ingenito R. . . . 34367 1 15 E. Bianchi E. . . . 34367 1 16 P. Grieco P. . . . 34367 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 34367 _Assembly.ID 1 _Assembly.Name PHE-VAL-TCP-TRP-PHE-SER-LYS-PHE-LEU-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 entity_1 1 $entity_1 A A yes . . . . . . 34367 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 34367 _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 ; FVXWFSKFLGRILX ; _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 1692.120 _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 . 34367 1 2 . VAL . 34367 1 3 . PH6 . 34367 1 4 . TRP . 34367 1 5 . PHE . 34367 1 6 . SER . 34367 1 7 . LYS . 34367 1 8 . PHE . 34367 1 9 . LEU . 34367 1 10 . GLY . 34367 1 11 . ARG . 34367 1 12 . ILE . 34367 1 13 . LEU . 34367 1 14 . NH2 . 34367 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 34367 1 . VAL 2 2 34367 1 . PH6 3 3 34367 1 . TRP 4 4 34367 1 . PHE 5 5 34367 1 . SER 6 6 34367 1 . LYS 7 7 34367 1 . PHE 8 8 34367 1 . LEU 9 9 34367 1 . GLY 10 10 34367 1 . ARG 11 11 34367 1 . ILE 12 12 34367 1 . LEU 13 13 34367 1 . NH2 14 14 34367 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 34367 _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 . 428381 organism . 'Pseudis bolbodactyla' 'Pseudis bolbodactyla' . . Eukaryota Metazoa Pseudis bolbodactyla . . . . . . . . . . . . . 34367 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 34367 _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' . . . . . . . . . . . . . . . . 34367 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_PH6 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_PH6 _Chem_comp.Entry_ID 34367 _Chem_comp.ID PH6 _Chem_comp.Provenance PDB _Chem_comp.Name (4S)-4-cyclohexyl-L-proline _Chem_comp.Type 'L-PEPTIDE LINKING' _Chem_comp.BMRB_code PH6 _Chem_comp.PDB_code PH6 _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2015-05-30 _Chem_comp.Modified_date 2015-05-30 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code P _Chem_comp.Three_letter_code PH6 _Chem_comp.Number_atoms_all 33 _Chem_comp.Number_atoms_nh 14 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C11H19NO2/c13-11(14)10-6-9(7-12-10)8-4-2-1-3-5-8/h8-10,12H,1-7H2,(H,13,14)/t9-,10+/m1/s1 _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID PRO _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 'C11 H19 N O2' _Chem_comp.Formula_weight 197.274 _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 Corina _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 5AH4 _Chem_comp.Processing_site EBI _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID C1CCC(CC1)C2CC(NC2)C(=O)O SMILES 'OpenEye OEToolkits' 1.7.6 34367 PH6 C1CCC(CC1)[C@@H]2C[C@H](NC2)C(=O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.6 34367 PH6 InChI=1S/C11H19NO2/c13-11(14)10-6-9(7-12-10)8-4-2-1-3-5-8/h8-10,12H,1-7H2,(H,13,14)/t9-,10+/m1/s1 InChI InChI 1.03 34367 PH6 O=C(O)C2NCC(C1CCCCC1)C2 SMILES ACDLabs 12.01 34367 PH6 OC(=O)[C@@H]1C[C@H](CN1)C2CCCCC2 SMILES_CANONICAL CACTVS 3.385 34367 PH6 OC(=O)[CH]1C[CH](CN1)C2CCCCC2 SMILES CACTVS 3.385 34367 PH6 XRZWVSXEDRYQGC-ZJUUUORDSA-N InChIKey InChI 1.03 34367 PH6 stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID '(2S,4S)-4-cyclohexylpyrrolidine-2-carboxylic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.7.6 34367 PH6 (4S)-4-cyclohexyl-L-proline 'SYSTEMATIC NAME' ACDLabs 12.01 34367 PH6 stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID C C C C . C . . N 0 . . . 1 no no . . . . 142.560 . -17.421 . 100.043 . -3.392 0.397 0.077 1 . 34367 PH6 O O O O . O . . N 0 . . . 1 no no . . . . 143.617 . -17.342 . 99.421 . -4.059 -0.249 -0.695 2 . 34367 PH6 CA CA CA CA . C . . S 0 . . . 1 no no . . . . 142.018 . -16.190 . 100.743 . -2.038 -0.106 0.507 3 . 34367 PH6 CB CB CB CB . C . . N 0 . . . 1 no no . . . . 140.893 . -15.676 . 99.867 . -0.922 0.603 -0.289 4 . 34367 PH6 CG CG CG CG . C . . S 0 . . . 1 no no . . . . 141.614 . -14.951 . 98.736 . 0.144 -0.483 -0.540 5 . 34367 PH6 CD CD CD CD . C . . N 0 . . . 1 no no . . . . 142.657 . -14.175 . 99.501 . -0.417 -1.758 0.126 6 . 34367 PH6 N N N N . N . . N 0 . . . 1 no no . . . . 142.949 . -15.057 . 100.634 . -1.887 -1.544 0.164 7 . 34367 PH6 C1 C1 C1 C1 . C . . N 0 . . . 1 no no . . . . 140.663 . -14.073 . 97.939 . 1.471 -0.085 0.109 8 . 34367 PH6 C6 C6 C6 C6 . C . . N 0 . . . 1 no no . . . . 141.357 . -12.904 . 97.246 . 2.513 -1.175 -0.151 9 . 34367 PH6 C5 C5 C5 C5 . C . . N 0 . . . 1 no no . . . . 141.375 . -13.052 . 95.727 . 3.841 -0.777 0.498 10 . 34367 PH6 C4 C4 C4 C4 . C . . N 0 . . . 1 no no . . . . 139.957 . -13.147 . 95.172 . 4.325 0.545 -0.101 11 . 34367 PH6 C3 C3 C3 C3 . C . . N 0 . . . 1 no no . . . . 139.067 . -14.059 . 96.020 . 3.283 1.635 0.159 12 . 34367 PH6 C2 C2 C2 C2 . C . . N 0 . . . 1 no no . . . . 139.907 . -14.936 . 96.939 . 1.956 1.237 -0.490 13 . 34367 PH6 OXT OXT OXT OXT . O . . N 0 . . . 1 no yes . . . . 141.871 . -18.571 . 100.097 . -3.853 1.566 0.548 14 . 34367 PH6 HA HA HA HA . H . . N 0 . . . 1 no no . . . . 141.695 . -16.395 . 101.774 . -1.898 0.048 1.577 15 . 34367 PH6 HXT HXT HXT HXT . H . . N 0 . . . 1 no no . . . . 142.330 . -19.239 . 99.602 . -4.725 1.850 0.241 16 . 34367 PH6 HB2 HB2 HB2 HB2 . H . . N 0 . . . 1 no no . . . . 140.289 . -16.508 . 99.477 . -1.311 0.977 -1.237 17 . 34367 PH6 HB3 HB3 HB3 HB3 . H . . N 0 . . . 1 no no . . . . 140.246 . -14.984 . 100.426 . -0.500 1.420 0.296 18 . 34367 PH6 H H H H . H . . N 0 . . . 1 no no . . . . 142.896 . -14.520 . 101.476 . -2.320 -2.130 0.862 19 . 34367 PH6 HG2 HG2 HG2 HG2 . H . . N 0 . . . 1 no no . . . . 142.098 . -15.682 . 98.071 . 0.278 -0.643 -1.610 20 . 34367 PH6 HD2 HD2 HD2 HD2 . H . . N 0 . . . 1 no no . . . . 143.555 . -14.006 . 98.888 . -0.176 -2.637 -0.472 21 . 34367 PH6 HD3 HD3 HD3 HD3 . H . . N 0 . . . 1 no no . . . . 142.260 . -13.208 . 99.843 . -0.023 -1.864 1.137 22 . 34367 PH6 H1 H1 H1 H1 . H . . N 0 . . . 1 no no . . . . 139.927 . -13.654 . 98.641 . 1.329 0.033 1.183 23 . 34367 PH6 H61 H61 H61 H61 . H . . N 0 . . . 1 no no . . . . 140.826 . -11.976 . 97.504 . 2.168 -2.117 0.275 24 . 34367 PH6 H62 H62 H62 H62 . H . . N 0 . . . 1 no no . . . . 142.394 . -12.845 . 97.607 . 2.655 -1.293 -1.225 25 . 34367 PH6 H21 H21 H21 H21 . H . . N 0 . . . 1 no no . . . . 140.627 . -15.510 . 96.337 . 2.098 1.119 -1.564 26 . 34367 PH6 H22 H22 H22 H22 . H . . N 0 . . . 1 no no . . . . 139.248 . -15.630 . 97.482 . 1.213 2.013 -0.305 27 . 34367 PH6 H51 H51 H51 H51 . H . . N 0 . . . 1 no no . . . . 141.876 . -12.178 . 95.286 . 3.699 -0.659 1.572 28 . 34367 PH6 H52 H52 H52 H52 . H . . N 0 . . . 1 no no . . . . 141.928 . -13.965 . 95.461 . 4.583 -1.553 0.313 29 . 34367 PH6 H41 H41 H41 H41 . H . . N 0 . . . 1 no no . . . . 139.516 . -12.140 . 95.152 . 5.270 0.829 0.361 30 . 34367 PH6 H42 H42 H42 H42 . H . . N 0 . . . 1 no no . . . . 140.003 . -13.548 . 94.149 . 4.467 0.427 -1.175 31 . 34367 PH6 H31 H31 H31 H31 . H . . N 0 . . . 1 no no . . . . 138.394 . -13.439 . 96.630 . 3.141 1.753 1.234 32 . 34367 PH6 H32 H32 H32 H32 . H . . N 0 . . . 1 no no . . . . 138.472 . -14.701 . 95.354 . 3.628 2.577 -0.267 33 . 34367 PH6 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 . DOUB C O no N 1 . 34367 PH6 2 . SING C CA no N 2 . 34367 PH6 3 . SING C OXT no N 3 . 34367 PH6 4 . SING CA CB no N 4 . 34367 PH6 5 . SING CA N no N 5 . 34367 PH6 6 . SING CB CG no N 6 . 34367 PH6 7 . SING CG CD no N 7 . 34367 PH6 8 . SING CG C1 no N 8 . 34367 PH6 9 . SING CD N no N 9 . 34367 PH6 10 . SING C1 C6 no N 10 . 34367 PH6 11 . SING C1 C2 no N 11 . 34367 PH6 12 . SING C6 C5 no N 12 . 34367 PH6 13 . SING C5 C4 no N 13 . 34367 PH6 14 . SING C4 C3 no N 14 . 34367 PH6 15 . SING C3 C2 no N 15 . 34367 PH6 16 . SING CA HA no N 16 . 34367 PH6 17 . SING OXT HXT no N 17 . 34367 PH6 18 . SING CB HB2 no N 18 . 34367 PH6 19 . SING CB HB3 no N 19 . 34367 PH6 20 . SING N H no N 20 . 34367 PH6 21 . SING CG HG2 no N 21 . 34367 PH6 22 . SING CD HD2 no N 22 . 34367 PH6 23 . SING CD HD3 no N 23 . 34367 PH6 24 . SING C1 H1 no N 24 . 34367 PH6 25 . SING C6 H61 no N 25 . 34367 PH6 26 . SING C6 H62 no N 26 . 34367 PH6 27 . SING C2 H21 no N 27 . 34367 PH6 28 . SING C2 H22 no N 28 . 34367 PH6 29 . SING C5 H51 no N 29 . 34367 PH6 30 . SING C5 H52 no N 30 . 34367 PH6 31 . SING C4 H41 no N 31 . 34367 PH6 32 . SING C4 H42 no N 32 . 34367 PH6 33 . SING C3 H31 no N 33 . 34367 PH6 34 . SING C3 H32 no N 34 . 34367 PH6 stop_ save_ save_chem_comp_NH2 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_NH2 _Chem_comp.Entry_ID 34367 _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 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _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 . _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 34367 NH2 N SMILES ACDLabs 10.04 34367 NH2 QGZKDVFQNNGYKY-UHFFFAOYAF InChIKey InChI 1.02b 34367 NH2 [NH2] SMILES CACTVS 3.341 34367 NH2 [NH2] SMILES 'OpenEye OEToolkits' 1.5.0 34367 NH2 [NH2] SMILES_CANONICAL CACTVS 3.341 34367 NH2 [NH2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 34367 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 34367 NH2 l^{2}-azane 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 34367 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 no no . . . . 10.091 . 8.978 . -7.810 . 0.000 0.000 0.000 1 . 34367 NH2 HN1 HN1 HN1 1HN . H . . N 0 . . . 1 no no . . . . 9.517 . 8.769 . -7.044 . -0.385 -0.545 -0.771 2 . 34367 NH2 HN2 HN2 HN2 2HN . H . . N 0 . . . 1 no no . . . . 10.323 . 9.890 . -8.082 . 1.020 0.000 0.000 3 . 34367 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 no N 1 . 34367 NH2 2 . SING N HN2 no N 2 . 34367 NH2 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 34367 _Sample.ID 1 _Sample.Name . _Sample.Type micelle _Sample.Sub_type . _Sample.Details '200 mM [U-100% 2H] SDS, 10 % v/v [U-99% 2H] D2O, 2 mM peptide, 90 % v/v H2O, 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 SDS '[U-100% 2H]' . . . . . . 200 . . mM . . . . 34367 1 2 D2O '[U-99% 2H]' . . . . . . 10 . . '% v/v' . . . . 34367 1 3 peptide 'natural abundance' . . 1 $entity_1 . . 2 . . mM . . . . 34367 1 4 H2O 'natural abundance' . . . . . . 90 . . '% v/v' . . . . 34367 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 34367 _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 34367 1 pH 5.0 . pH 34367 1 pressure 1 . atm 34367 1 temperature 298 . K 34367 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 34367 _Software.ID 1 _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 P.' . . 34367 1 'Guntert, Mumenthaler and Wuthrich' . . 34367 1 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . refinement 34367 1 . 'structure calculation' 34367 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 34367 _Software.ID 2 _Software.Type . _Software.Name CARA _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Keller and Wuthrich' . . 34367 2 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'chemical shift assignment' 34367 2 . 'peak picking' 34367 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 34367 _Software.ID 3 _Software.Type . _Software.Name NMR _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . processing 34367 3 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 34367 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _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 34367 _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 Varian INOVA . 700 . . . 34367 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 34367 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '1D 1H' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34367 1 2 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34367 1 3 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34367 1 4 '2D DQF-COSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34367 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 34367 _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 H 1 TSP 'methyl protons' . . . . ppm 0.0 internal direct 1.0 . . . . . 34367 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 34367 _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' . . . 34367 1 2 '2D 1H-1H NOESY' . . . 34367 1 3 '2D 1H-1H TOCSY' . . . 34367 1 4 '2D DQF-COSY' . . . 34367 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.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 4.327 0.000 . . . . . . A 1 PHE HA . 34367 1 2 . 1 1 1 1 PHE HB2 H 1 3.067 0.000 . . . . . . A 1 PHE HB2 . 34367 1 3 . 1 1 1 1 PHE HB3 H 1 3.284 0.000 . . . . . . A 1 PHE HB3 . 34367 1 4 . 1 1 1 1 PHE HD1 H 1 7.236 0.001 . . . . . . A 1 PHE HD1 . 34367 1 5 . 1 1 1 1 PHE HD2 H 1 7.236 0.001 . . . . . . A 1 PHE HD2 . 34367 1 6 . 1 1 1 1 PHE HE1 H 1 7.278 0.002 . . . . . . A 1 PHE HE1 . 34367 1 7 . 1 1 1 1 PHE HE2 H 1 7.278 0.002 . . . . . . A 1 PHE HE2 . 34367 1 8 . 1 1 2 2 VAL H H 1 7.903 0.000 . . . . . . A 2 VAL H . 34367 1 9 . 1 1 2 2 VAL HA H 1 4.204 0.001 . . . . . . A 2 VAL HA . 34367 1 10 . 1 1 2 2 VAL HB H 1 1.765 0.000 . . . . . . A 2 VAL HB . 34367 1 11 . 1 1 2 2 VAL HG11 H 1 0.740 0.001 . . . . . . A 2 VAL HG11 . 34367 1 12 . 1 1 2 2 VAL HG12 H 1 0.740 0.001 . . . . . . A 2 VAL HG12 . 34367 1 13 . 1 1 2 2 VAL HG13 H 1 0.740 0.001 . . . . . . A 2 VAL HG13 . 34367 1 14 . 1 1 2 2 VAL HG21 H 1 0.804 0.001 . . . . . . A 2 VAL HG21 . 34367 1 15 . 1 1 2 2 VAL HG22 H 1 0.804 0.001 . . . . . . A 2 VAL HG22 . 34367 1 16 . 1 1 2 2 VAL HG23 H 1 0.804 0.001 . . . . . . A 2 VAL HG23 . 34367 1 17 . 1 1 3 3 PH6 HA H 1 4.354 0.001 . . . . . . A 3 PH6 HA . 34367 1 18 . 1 1 3 3 PH6 HB2 H 1 1.696 0.000 . . . . . . A 3 PH6 HB2 . 34367 1 19 . 1 1 3 3 PH6 HB3 H 1 1.859 0.000 . . . . . . A 3 PH6 HB3 . 34367 1 20 . 1 1 3 3 PH6 HD2 H 1 3.075 0.001 . . . . . . A 3 PH6 HD2 . 34367 1 21 . 1 1 3 3 PH6 HD3 H 1 3.653 0.000 . . . . . . A 3 PH6 HD3 . 34367 1 22 . 1 1 3 3 PH6 HG2 H 1 1.624 0.000 . . . . . . A 3 PH6 HG2 . 34367 1 23 . 1 1 4 4 TRP H H 1 7.667 0.000 . . . . . . A 4 TRP H . 34367 1 24 . 1 1 4 4 TRP HA H 1 4.365 0.000 . . . . . . A 4 TRP HA . 34367 1 25 . 1 1 4 4 TRP HB2 H 1 3.208 0.000 . . . . . . A 4 TRP HB2 . 34367 1 26 . 1 1 4 4 TRP HB3 H 1 3.208 0.000 . . . . . . A 4 TRP HB3 . 34367 1 27 . 1 1 4 4 TRP HD1 H 1 7.305 0.000 . . . . . . A 4 TRP HD1 . 34367 1 28 . 1 1 4 4 TRP HE1 H 1 10.090 0.000 . . . . . . A 4 TRP HE1 . 34367 1 29 . 1 1 4 4 TRP HE3 H 1 7.377 0.000 . . . . . . A 4 TRP HE3 . 34367 1 30 . 1 1 4 4 TRP HZ2 H 1 7.419 0.000 . . . . . . A 4 TRP HZ2 . 34367 1 31 . 1 1 4 4 TRP HZ3 H 1 6.954 0.000 . . . . . . A 4 TRP HZ3 . 34367 1 32 . 1 1 4 4 TRP HH2 H 1 7.023 0.000 . . . . . . A 4 TRP HH2 . 34367 1 33 . 1 1 5 5 PHE H H 1 7.374 0.000 . . . . . . A 5 PHE H . 34367 1 34 . 1 1 5 5 PHE HA H 1 4.353 0.000 . . . . . . A 5 PHE HA . 34367 1 35 . 1 1 5 5 PHE HB2 H 1 2.908 0.000 . . . . . . A 5 PHE HB2 . 34367 1 36 . 1 1 5 5 PHE HB3 H 1 3.058 0.000 . . . . . . A 5 PHE HB3 . 34367 1 37 . 1 1 5 5 PHE HD1 H 1 7.071 0.000 . . . . . . A 5 PHE HD1 . 34367 1 38 . 1 1 5 5 PHE HD2 H 1 7.071 0.000 . . . . . . A 5 PHE HD2 . 34367 1 39 . 1 1 5 5 PHE HE1 H 1 7.216 0.000 . . . . . . A 5 PHE HE1 . 34367 1 40 . 1 1 5 5 PHE HE2 H 1 7.216 0.000 . . . . . . A 5 PHE HE2 . 34367 1 41 . 1 1 6 6 SER H H 1 8.038 0.000 . . . . . . A 6 SER H . 34367 1 42 . 1 1 6 6 SER HA H 1 4.057 0.000 . . . . . . A 6 SER HA . 34367 1 43 . 1 1 6 6 SER HB2 H 1 3.892 0.000 . . . . . . A 6 SER HB2 . 34367 1 44 . 1 1 6 6 SER HB3 H 1 3.892 0.000 . . . . . . A 6 SER HB3 . 34367 1 45 . 1 1 7 7 LYS H H 1 7.913 0.000 . . . . . . A 7 LYS H . 34367 1 46 . 1 1 7 7 LYS HA H 1 4.091 0.000 . . . . . . A 7 LYS HA . 34367 1 47 . 1 1 7 7 LYS HB2 H 1 1.805 0.000 . . . . . . A 7 LYS HB2 . 34367 1 48 . 1 1 7 7 LYS HB3 H 1 1.805 0.000 . . . . . . A 7 LYS HB3 . 34367 1 49 . 1 1 7 7 LYS HG2 H 1 1.285 0.000 . . . . . . A 7 LYS HG2 . 34367 1 50 . 1 1 7 7 LYS HG3 H 1 1.285 0.000 . . . . . . A 7 LYS HG3 . 34367 1 51 . 1 1 7 7 LYS HD2 H 1 1.606 0.000 . . . . . . A 7 LYS HD2 . 34367 1 52 . 1 1 7 7 LYS HD3 H 1 1.606 0.000 . . . . . . A 7 LYS HD3 . 34367 1 53 . 1 1 7 7 LYS HE2 H 1 2.900 0.000 . . . . . . A 7 LYS HE2 . 34367 1 54 . 1 1 7 7 LYS HE3 H 1 2.900 0.000 . . . . . . A 7 LYS HE3 . 34367 1 55 . 1 1 7 7 LYS HZ1 H 1 7.399 0.000 . . . . . . A 7 LYS HZ1 . 34367 1 56 . 1 1 7 7 LYS HZ2 H 1 7.399 0.000 . . . . . . A 7 LYS HZ2 . 34367 1 57 . 1 1 7 7 LYS HZ3 H 1 7.399 0.000 . . . . . . A 7 LYS HZ3 . 34367 1 58 . 1 1 8 8 PHE H H 1 7.911 0.000 . . . . . . A 8 PHE H . 34367 1 59 . 1 1 8 8 PHE HA H 1 4.360 0.000 . . . . . . A 8 PHE HA . 34367 1 60 . 1 1 8 8 PHE HB2 H 1 3.083 0.000 . . . . . . A 8 PHE HB2 . 34367 1 61 . 1 1 8 8 PHE HB3 H 1 3.083 0.000 . . . . . . A 8 PHE HB3 . 34367 1 62 . 1 1 8 8 PHE HD1 H 1 7.154 0.000 . . . . . . A 8 PHE HD1 . 34367 1 63 . 1 1 8 8 PHE HD2 H 1 7.154 0.000 . . . . . . A 8 PHE HD2 . 34367 1 64 . 1 1 8 8 PHE HE1 H 1 7.190 0.003 . . . . . . A 8 PHE HE1 . 34367 1 65 . 1 1 8 8 PHE HE2 H 1 7.190 0.003 . . . . . . A 8 PHE HE2 . 34367 1 66 . 1 1 9 9 LEU H H 1 8.092 0.000 . . . . . . A 9 LEU H . 34367 1 67 . 1 1 9 9 LEU HA H 1 3.880 0.000 . . . . . . A 9 LEU HA . 34367 1 68 . 1 1 9 9 LEU HB2 H 1 1.473 0.000 . . . . . . A 9 LEU HB2 . 34367 1 69 . 1 1 9 9 LEU HB3 H 1 1.695 0.000 . . . . . . A 9 LEU HB3 . 34367 1 70 . 1 1 9 9 LEU HG H 1 1.396 0.000 . . . . . . A 9 LEU HG . 34367 1 71 . 1 1 9 9 LEU HD11 H 1 0.866 0.000 . . . . . . A 9 LEU HD11 . 34367 1 72 . 1 1 9 9 LEU HD12 H 1 0.866 0.000 . . . . . . A 9 LEU HD12 . 34367 1 73 . 1 1 9 9 LEU HD13 H 1 0.866 0.000 . . . . . . A 9 LEU HD13 . 34367 1 74 . 1 1 9 9 LEU HD21 H 1 0.866 0.000 . . . . . . A 9 LEU HD21 . 34367 1 75 . 1 1 9 9 LEU HD22 H 1 0.866 0.000 . . . . . . A 9 LEU HD22 . 34367 1 76 . 1 1 9 9 LEU HD23 H 1 0.866 0.000 . . . . . . A 9 LEU HD23 . 34367 1 77 . 1 1 10 10 GLY H H 1 8.161 0.000 . . . . . . A 10 GLY H . 34367 1 78 . 1 1 10 10 GLY HA2 H 1 3.870 0.000 . . . . . . A 10 GLY HA2 . 34367 1 79 . 1 1 10 10 GLY HA3 H 1 3.775 0.000 . . . . . . A 10 GLY HA2 . 34367 1 80 . 1 1 11 11 ARG H H 1 7.666 0.000 . . . . . . A 11 ARG H . 34367 1 81 . 1 1 11 11 ARG HA H 1 4.169 0.000 . . . . . . A 11 ARG HA . 34367 1 82 . 1 1 11 11 ARG HB2 H 1 1.940 0.001 . . . . . . A 11 ARG HB2 . 34367 1 83 . 1 1 11 11 ARG HB3 H 1 1.940 0.001 . . . . . . A 11 ARG HB3 . 34367 1 84 . 1 1 11 11 ARG HG2 H 1 1.616 0.000 . . . . . . A 11 ARG HG2 . 34367 1 85 . 1 1 11 11 ARG HG3 H 1 1.704 0.000 . . . . . . A 11 ARG HG3 . 34367 1 86 . 1 1 11 11 ARG HD2 H 1 3.178 0.000 . . . . . . A 11 ARG HD2 . 34367 1 87 . 1 1 11 11 ARG HD3 H 1 3.217 0.000 . . . . . . A 11 ARG HD3 . 34367 1 88 . 1 1 11 11 ARG HE H 1 7.242 0.000 . . . . . . A 11 ARG HE . 34367 1 89 . 1 1 12 12 ILE H H 1 7.608 0.000 . . . . . . A 12 ILE H . 34367 1 90 . 1 1 12 12 ILE HA H 1 3.968 0.000 . . . . . . A 12 ILE HA . 34367 1 91 . 1 1 12 12 ILE HB H 1 1.728 0.000 . . . . . . A 12 ILE HB . 34367 1 92 . 1 1 12 12 ILE HG12 H 1 1.068 0.001 . . . . . . A 12 ILE HG12 . 34367 1 93 . 1 1 12 12 ILE HG13 H 1 1.370 0.000 . . . . . . A 12 ILE HG13 . 34367 1 94 . 1 1 12 12 ILE HG21 H 1 0.807 0.000 . . . . . . A 12 ILE HG21 . 34367 1 95 . 1 1 12 12 ILE HG22 H 1 0.807 0.000 . . . . . . A 12 ILE HG22 . 34367 1 96 . 1 1 12 12 ILE HG23 H 1 0.807 0.000 . . . . . . A 12 ILE HG23 . 34367 1 97 . 1 1 12 12 ILE HD11 H 1 0.687 0.000 . . . . . . A 12 ILE HD11 . 34367 1 98 . 1 1 12 12 ILE HD12 H 1 0.687 0.000 . . . . . . A 12 ILE HD12 . 34367 1 99 . 1 1 12 12 ILE HD13 H 1 0.687 0.000 . . . . . . A 12 ILE HD13 . 34367 1 100 . 1 1 13 13 LEU H H 1 7.976 0.000 . . . . . . A 13 LEU H . 34367 1 101 . 1 1 13 13 LEU HA H 1 4.270 0.000 . . . . . . A 13 LEU HA . 34367 1 102 . 1 1 13 13 LEU HB2 H 1 1.709 0.001 . . . . . . A 13 LEU HB2 . 34367 1 103 . 1 1 13 13 LEU HB3 H 1 1.709 0.001 . . . . . . A 13 LEU HB3 . 34367 1 104 . 1 1 13 13 LEU HG H 1 1.556 0.000 . . . . . . A 13 LEU HG . 34367 1 105 . 1 1 13 13 LEU HD11 H 1 0.870 0.001 . . . . . . A 13 LEU HD11 . 34367 1 106 . 1 1 13 13 LEU HD12 H 1 0.870 0.001 . . . . . . A 13 LEU HD12 . 34367 1 107 . 1 1 13 13 LEU HD13 H 1 0.870 0.001 . . . . . . A 13 LEU HD13 . 34367 1 108 . 1 1 13 13 LEU HD21 H 1 0.870 0.001 . . . . . . A 13 LEU HD21 . 34367 1 109 . 1 1 13 13 LEU HD22 H 1 0.870 0.001 . . . . . . A 13 LEU HD22 . 34367 1 110 . 1 1 13 13 LEU HD23 H 1 0.870 0.001 . . . . . . A 13 LEU HD23 . 34367 1 111 . 1 1 14 14 NH2 HN1 H 1 7.034 0.000 . . . . . . A 14 NH2 HN1 . 34367 1 112 . 1 1 14 14 NH2 HN2 H 1 6.953 0.001 . . . . . . A 14 NH2 HN2 . 34367 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 34367 _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.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 H1y # INAME 2 H1x 2 4.365 7.305 1 U 2.289e+04 0.00e+00 - 0 63 74 0 3 4.365 7.667 1 U 1.727e+04 0.00e+00 - 0 63 61 0 5 3.208 7.667 1 U 1.008e+04 0.00e+00 - 0 67 61 0 7 7.305 10.090 1 U 6.690e+04 0.00e+00 - 0 74 78 0 9 7.305 7.305 1 U 7.974e+05 0.00e+00 - 0 74 74 0 10 7.419 7.419 1 U 5.507e+05 0.00e+00 - 0 81 81 0 14 6.954 6.954 1 U 4.932e+05 0.00e+00 - 0 79 79 0 16 7.377 7.377 1 U -3.358e+05 0.00e+00 - 0 75 75 0 23 4.057 8.038 1 U 2.559e+04 0.00e+00 - 0 110 108 0 24 3.892 8.038 1 U 3.439e+04 0.00e+00 - 0 114 108 0 32 4.203 7.903 1 U 2.311e+04 0.00e+00 - 0 27 25 0 33 1.765 7.903 1 U 4.224e+04 0.00e+00 - 0 29 25 0 38 3.208 7.305 1 U 3.369e+04 0.00e+00 - 0 67 74 0 39 4.353 7.374 1 U 3.116e+04 0.00e+00 - 0 87 85 0 41 3.058 7.374 1 U 9.158e+03 0.00e+00 - 0 90 85 0 42 2.908 7.374 1 U 5.771e+03 0.00e+00 - 0 89 85 0 49 2.908 8.038 1 U 1.094e+04 0.00e+00 - 0 89 108 0 50 4.360 7.911 1 U 2.355e+04 0.00e+00 - 0 146 144 0 51 3.083 7.911 1 U 7.399e+04 0.00e+00 - 0 150 144 0 53 3.880 8.092 1 U 1.926e+04 0.00e+00 - 0 169 167 0 55 1.473 8.092 1 U 1.225e+04 0.00e+00 - 0 171 167 0 56 1.396 8.092 1 U 2.136e+03 0.00e+00 - 0 175 167 0 57 0.866 8.092 1 U 1.397e+04 0.00e+00 - 0 186 167 0 63 4.091 7.913 1 U 3.519e+04 0.00e+00 - 0 120 118 0 67 1.805 7.913 1 U 3.867e+04 0.00e+00 - 0 124 118 0 68 1.606 7.913 1 U 8.823e+03 0.00e+00 - 0 132 118 0 70 1.285 7.913 1 U 1.811e+04 0.00e+00 - 0 128 118 0 76 4.169 7.666 1 U 3.088e+04 0.00e+00 - 0 198 196 0 78 1.704 7.666 1 U 2.130e+04 0.00e+00 - 0 205 196 0 79 1.616 7.666 1 U 1.192e+04 0.00e+00 - 0 204 196 0 81 3.058 7.071 1 U 3.722e+04 0.00e+00 - 0 90 104 0 82 4.353 7.071 1 U 3.420e+04 0.00e+00 - 0 87 104 0 83 4.360 7.154 1 U 5.180e+04 0.00e+00 - 0 146 163 0 85 3.083 7.154 1 U 6.327e+04 0.00e+00 - 0 150 163 0 92 3.775 7.666 1 U 1.267e+04 0.00e+00 - 0 192 196 0 93 3.870 7.666 1 U 1.970e+04 0.00e+00 - 0 191 196 0 94 3.870 8.161 1 U 6.786e+04 0.00e+00 - 0 191 189 0 95 3.775 8.161 1 U 4.377e+04 0.00e+00 - 0 192 189 0 99 3.968 7.608 1 U 2.898e+04 0.00e+00 - 0 226 224 0 107 0.807 7.608 1 U 1.947e+04 0.00e+00 - 0 229 224 0 108 0.687 7.608 1 U 8.325e+03 0.00e+00 - 0 238 224 0 109 4.270 7.976 1 U 3.203e+04 0.00e+00 - 0 247 245 0 110 1.709 7.976 1 U 6.935e+04 0.00e+00 - 0 251 245 0 111 1.556 7.976 1 U 2.461e+04 0.00e+00 - 0 253 245 0 112 0.870 7.976 1 U 2.986e+04 0.00e+00 - 0 264 245 0 115 4.353 8.038 1 U 1.842e+04 0.00e+00 - 0 87 108 0 116 0.807 7.976 1 U 1.439e+04 0.00e+00 - 0 229 245 0 144 3.284 7.903 1 U 1.292e+04 0.00e+00 - 0 7 25 0 149 10.090 7.419 1 U 4.274e+04 0.00e+00 - 0 78 81 0 150 10.090 7.305 1 U 7.957e+04 0.00e+00 - 0 78 74 0 169 8.092 8.092 1 U 9.115e+04 0.00e+00 - 0 167 167 0 170 8.038 8.038 1 U 1.866e+05 0.00e+00 - 0 108 108 0 171 8.161 8.161 1 U 1.909e+05 0.00e+00 - 0 189 189 0 172 7.976 7.976 1 U 2.349e+05 0.00e+00 - 0 245 245 0 173 7.911 7.911 1 U 1.252e+07 0.00e+00 - 0 144 144 0 174 7.903 7.903 1 U -2.121e+06 0.00e+00 - 0 25 25 0 175 7.913 7.913 1 U -1.033e+07 0.00e+00 - 0 118 118 0 176 7.667 7.667 1 U 1.112e+05 0.00e+00 - 0 61 61 0 177 7.666 7.666 1 U 8.958e+04 0.00e+00 - 0 196 196 0 178 7.608 7.608 1 U 2.094e+05 0.00e+00 - 0 224 224 0 185 7.399 7.399 1 U 2.091e+05 0.00e+00 - 0 138 138 0 186 7.374 7.374 1 U 7.787e+05 0.00e+00 - 0 85 85 0 187 7.242 7.242 1 U 1.122e+06 0.00e+00 - 0 212 212 0 188 7.071 7.071 1 U 1.500e+06 0.00e+00 - 0 104 104 0 189 7.154 7.154 1 U 2.443e+06 0.00e+00 - 0 163 163 0 193 10.090 10.090 1 U 3.378e+05 0.00e+00 - 0 78 78 0 202 7.911 8.161 1 U 7.821e+03 0.00e+00 - 0 144 189 0 203 8.161 7.911 1 U 8.153e+03 0.00e+00 - 0 189 144 0 206 8.092 8.161 1 U 2.420e+04 0.00e+00 - 0 167 189 0 207 8.161 8.092 1 U 1.967e+04 0.00e+00 - 0 189 167 0 208 8.092 7.911 1 U 2.143e+04 0.00e+00 - 0 167 144 0 209 7.911 8.092 1 U 2.018e+04 0.00e+00 - 0 144 167 0 210 8.038 7.913 1 U 2.143e+04 0.00e+00 - 0 108 118 0 211 7.913 8.038 1 U 2.446e+04 0.00e+00 - 0 118 108 0 224 7.154 8.092 1 U 5.608e+03 0.00e+00 - 0 163 167 0 225 8.092 7.154 1 U 1.064e+04 0.00e+00 - 0 167 163 0 229 7.667 7.305 1 U 7.920e+03 0.00e+00 - 0 61 74 0 233 7.911 7.154 1 U 1.775e+04 0.00e+00 - 0 144 163 0 234 7.154 7.911 1 U 1.122e+04 0.00e+00 - 0 163 144 0 244 0.687 0.687 1 U 1.405e+06 0.00e+00 - 0 238 238 0 245 0.739 0.739 1 U 1.992e+06 0.00e+00 - 0 30 30 0 246 0.870 0.870 1 U 3.147e+06 0.00e+00 - 0 264 264 0 247 0.807 0.807 1 U -1.833e+06 0.00e+00 - 0 229 229 0 248 1.285 1.285 1 U 1.094e+06 0.00e+00 - 0 128 128 0 250 1.396 1.396 1 U 7.018e+04 0.00e+00 - 0 175 175 0 251 1.473 1.473 1 U 1.242e+05 0.00e+00 - 0 171 171 0 252 1.695 1.695 1 U -4.834e+08 0.00e+00 - 0 172 172 0 254 1.606 1.606 1 U 2.907e+06 0.00e+00 - 0 132 132 0 255 1.616 1.616 1 U -3.473e+06 0.00e+00 - 0 204 204 0 256 1.704 1.704 1 U -1.759e+08 0.00e+00 - 0 205 205 0 257 1.805 1.805 1 U 5.457e+05 0.00e+00 - 0 124 124 0 258 1.940 1.940 1 U 4.139e+05 0.00e+00 - 0 202 202 0 259 1.859 1.859 1 U 1.575e+05 0.00e+00 - 0 48 48 0 260 1.624 1.624 1 U 2.611e+06 0.00e+00 - 0 51 51 0 261 2.908 2.908 1 U 2.474e+05 0.00e+00 - 0 89 89 0 262 2.900 2.900 1 U 1.126e+06 0.00e+00 - 0 136 136 0 263 3.083 3.083 1 U 1.028e+05 0.00e+00 - 0 150 150 0 264 3.058 3.058 1 U 4.002e+05 0.00e+00 - 0 90 90 0 266 3.208 3.208 1 U -3.261e+05 0.00e+00 - 0 67 67 0 268 3.178 3.178 1 U 3.463e+05 0.00e+00 - 0 208 208 0 269 3.217 3.217 1 U 7.129e+05 0.00e+00 - 0 209 209 0 271 3.284 3.284 1 U 2.544e+05 0.00e+00 - 0 7 7 0 272 3.870 3.870 1 U 6.722e+05 0.00e+00 - 0 191 191 0 273 3.775 3.775 1 U 1.007e+05 0.00e+00 - 0 192 192 0 274 4.203 4.203 1 U 2.619e+05 0.00e+00 - 0 27 27 0 275 3.968 3.968 1 U 1.621e+06 0.00e+00 - 0 226 226 0 276 3.892 3.892 1 U 4.544e+05 0.00e+00 - 0 114 114 0 278 4.091 4.091 1 U 4.551e+05 0.00e+00 - 0 120 120 0 279 4.169 4.169 1 U 5.538e+05 0.00e+00 - 0 198 198 0 280 4.353 4.353 1 U -2.045e+07 0.00e+00 - 0 87 87 0 281 4.354 4.354 1 U 2.535e+07 0.00e+00 - 0 45 45 0 282 4.270 4.270 1 U 6.388e+05 0.00e+00 - 0 247 247 0 283 4.360 4.360 1 U -7.345e+06 0.00e+00 - 0 146 146 0 284 4.365 4.365 1 U 2.842e+06 0.00e+00 - 0 63 63 0 289 3.058 4.353 1 U 3.564e+03 0.00e+00 - 0 90 87 0 291 1.695 4.057 1 U 1.639e+04 0.00e+00 - 0 172 110 0 292 1.473 4.057 1 U 5.279e+03 0.00e+00 - 0 171 110 0 295 1.709 1.709 1 U 8.558e+07 0.00e+00 - 0 251 251 0 299 1.709 3.775 1 U 6.323e+03 0.00e+00 - 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0 238 245 0 871 7.903 7.238 1 U 2.085e+04 0.00e+00 - 0 25 21 0 872 7.903 7.280 1 U 4.321e+03 0.00e+00 - 0 25 22 0 873 0.866 7.072 1 U 1.958e+04 0.00e+00 - 0 186 104 0 874 0.739 7.072 1 U 1.165e+04 0.00e+00 - 0 30 104 0 875 1.765 10.090 1 U 5.255e+03 0.00e+00 - 0 29 78 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 . . 14 ppm . . . 4.76 . . 34367 1 2 . . H 1 H . . 14 ppm . . . 4.76 . . 34367 1 stop_ save_