data_34366 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 34366 _Entry.Title ; NMR structure of peptide 7, characterized by a cis-4-amino-Pro residue, with a significant lower MIC on E. coli ; _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' 34366 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. . . . 34366 2 A. Carotenuto A. . . . 34366 3 F. Merlino F. . . . 34366 4 P. Grieco P. . . . 34366 5 E. Novellino E. . . . 34366 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID AMPs . 34366 ANTIBIOTIC . 34366 'Proline derivatives' . 34366 Temporins . 34366 'peptide antimicrobial' . 34366 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 34366 spectral_peak_list 1 34366 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 112 34366 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 . 34366 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 6QXB . 34366 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 34366 _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. . . . 34366 1 2 A. Carotenuto A. . . . 34366 1 3 I. Antignano I. . . . 34366 1 4 R. Bellavita R. . . . 34366 1 5 B. Casciaro B. . . . 34366 1 6 M. Loffredo M. R. . . 34366 1 7 F. Merlino F. . . . 34366 1 8 E. Novellino E. . . . 34366 1 9 M. Mangoni M. L. . . 34366 1 10 F. Nocera F. P. . . 34366 1 11 D. Brancaccio D. . . . 34366 1 12 P. Punzi P. . . . 34366 1 13 D. Roversi D. . . . 34366 1 14 R. Ingenito R. . . . 34366 1 15 E. Bianchi E. . . . 34366 1 16 P. Grieco P. . . . 34366 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 34366 _Assembly.ID 1 _Assembly.Name PHE-VAL-CAP-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 . . . . . . 34366 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 34366 _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 1625.999 _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 . 34366 1 2 . VAL . 34366 1 3 . JKH . 34366 1 4 . TRP . 34366 1 5 . PHE . 34366 1 6 . SER . 34366 1 7 . LYS . 34366 1 8 . PHE . 34366 1 9 . LEU . 34366 1 10 . GLY . 34366 1 11 . ARG . 34366 1 12 . ILE . 34366 1 13 . LEU . 34366 1 14 . NH2 . 34366 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 34366 1 . VAL 2 2 34366 1 . JKH 3 3 34366 1 . TRP 4 4 34366 1 . PHE 5 5 34366 1 . SER 6 6 34366 1 . LYS 7 7 34366 1 . PHE 8 8 34366 1 . LEU 9 9 34366 1 . GLY 10 10 34366 1 . ARG 11 11 34366 1 . ILE 12 12 34366 1 . LEU 13 13 34366 1 . NH2 14 14 34366 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 34366 _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 . . . . . . . . . . . . . 34366 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 34366 _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' . . . . . . . . . . . . . . . . 34366 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_JKH _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_JKH _Chem_comp.Entry_ID 34366 _Chem_comp.ID JKH _Chem_comp.Provenance PDB _Chem_comp.Name 4-amino-Proline _Chem_comp.Type 'L-PEPTIDE LINKING' _Chem_comp.BMRB_code JKH _Chem_comp.PDB_code JKH _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2019-09-05 _Chem_comp.Modified_date 2019-09-05 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code P _Chem_comp.Three_letter_code JKH _Chem_comp.Number_atoms_all 20 _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/C5H10N2O2/c6-3-1-4(5(8)9)7-2-3/h3-4,7H,1-2,6H2,(H,8,9)/p+1/t3-,4-/m0/s1 _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID 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 1 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C5 H11 N2 O2' _Chem_comp.Formula_weight 131.153 _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 6QXB _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 C1C(CNC1C(=O)O)[NH3+] SMILES 'OpenEye OEToolkits' 2.0.7 34366 JKH C1[C@@H](CN[C@@H]1C(=O)O)[NH3+] SMILES_CANONICAL 'OpenEye OEToolkits' 2.0.7 34366 JKH InChI=1S/C5H10N2O2/c6-3-1-4(5(8)9)7-2-3/h3-4,7H,1-2,6H2,(H,8,9)/p+1/t3-,4-/m0/s1 InChI InChI 1.03 34366 JKH SHINASQYHDCLEU-IMJSIDKUSA-O InChIKey InChI 1.03 34366 JKH [NH3+][C@@H]1CN[C@@H](C1)C(O)=O SMILES_CANONICAL CACTVS 3.385 34366 JKH [NH3+][CH]1CN[CH](C1)C(O)=O SMILES CACTVS 3.385 34366 JKH 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 [(3~{S},5~{S})-5-carboxypyrrolidin-3-yl]azanium 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 2.0.7 34366 JKH 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 C1 . C . . N 0 . . . 1 no no . . . . -4.744 . 1.388 . 0.881 . -1.804 0.054 -0.062 1 . 34366 JKH N N N N1 . N . . N 0 . . . 1 no no . . . . -6.760 . 2.866 . 0.620 . 0.150 -1.361 0.367 2 . 34366 JKH CA CA CA C2 . C . . S 0 . . . 1 no no . . . . -6.145 . 1.581 . 0.208 . -0.466 -0.042 0.624 3 . 34366 JKH CD CD CD C3 . C . . N 0 . . . 1 no no . . . . -6.699 . 3.896 . -0.444 . 1.605 -1.178 0.211 4 . 34366 JKH CB CB CB C4 . C . . N 0 . . . 1 no no . . . . -6.125 . 1.758 . -1.331 . 0.526 0.982 0.019 5 . 34366 JKH CG CG CG C5 . C . . S 0 . . . 1 no no . . . . -5.916 . 3.256 . -1.609 . 1.893 0.331 0.356 6 . 34366 JKH NG2 NG2 NG2 N2 . N . . N 1 . . . 1 no no . . . . -4.470 . 3.591 . -1.585 . 2.921 0.758 -0.603 7 . 34366 JKH O O O O1 . O . . N 0 . . . 1 no no . . . . -3.703 . 1.455 . 0.221 . -2.080 -0.708 -0.958 8 . 34366 JKH OXT OXT OXT O2 . O . . N 0 . . . 1 no yes . . . . -4.736 . 1.137 . 2.201 . -2.691 0.984 0.325 9 . 34366 JKH H1 H1 H1 H1 . H . . N 0 . . . 1 no no . . . . -6.276 . 3.209 . 1.425 . -0.250 -1.794 -0.453 10 . 34366 JKH HA HA HA H3 . H . . N 0 . . . 1 no no . . . . -6.798 . 0.737 . 0.475 . -0.577 0.122 1.696 11 . 34366 JKH HD2 HD2 HD2 H4 . H . . N 0 . . . 1 no no . . . . -6.177 . 4.793 . -0.079 . 2.134 -1.732 0.986 12 . 34366 JKH HD3 HD3 HD3 H5 . H . . N 0 . . . 1 no no . . . . -7.713 . 4.170 . -0.770 . 1.919 -1.525 -0.774 13 . 34366 JKH HB3 HB3 HB3 H6 . H . . N 0 . . . 1 no no . . . . -7.080 . 1.424 . -1.762 . 0.389 1.069 -1.059 14 . 34366 JKH HB2 HB2 HB2 H7 . H . . N 0 . . . 1 no no . . . . -5.301 . 1.174 . -1.768 . 0.426 1.954 0.502 15 . 34366 JKH HG HG HG H8 . H . . N 0 . . . 1 no no . . . . -6.371 . 3.533 . -2.571 . 2.194 0.573 1.375 16 . 34366 JKH HG22 HG22 HG22 H9 . H . . N 0 . . . 0 no no . . . . -4.350 . 4.567 . -1.767 . 3.020 1.762 -0.566 17 . 34366 JKH HG21 HG21 HG21 H10 . H . . N 0 . . . 0 no no . . . . -4.092 . 3.371 . -0.686 . 3.801 0.325 -0.367 18 . 34366 JKH HXT HXT HXT H12 . H . . N 0 . . . 1 no no . . . . -3.840 . 1.030 . 2.498 . -3.536 1.008 -0.145 19 . 34366 JKH HG23 HG23 HG23 HG23 . H . . N 0 . . . 0 no no . . . . -3.993 . 3.060 . -2.286 . 2.649 0.481 -1.534 20 . 34366 JKH 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 CG NG2 no N 1 . 34366 JKH 2 . SING CG CB no N 2 . 34366 JKH 3 . SING CG CD no N 3 . 34366 JKH 4 . SING CB CA no N 4 . 34366 JKH 5 . SING CD N no N 5 . 34366 JKH 6 . SING CA N no N 6 . 34366 JKH 7 . SING CA C no N 7 . 34366 JKH 8 . DOUB O C no N 8 . 34366 JKH 9 . SING C OXT no N 9 . 34366 JKH 10 . SING N H1 no N 10 . 34366 JKH 11 . SING CA HA no N 11 . 34366 JKH 12 . SING CD HD2 no N 12 . 34366 JKH 13 . SING CD HD3 no N 13 . 34366 JKH 14 . SING CB HB3 no N 14 . 34366 JKH 15 . SING CB HB2 no N 15 . 34366 JKH 16 . SING CG HG no N 16 . 34366 JKH 17 . SING NG2 HG22 no N 17 . 34366 JKH 18 . SING NG2 HG21 no N 18 . 34366 JKH 19 . SING OXT HXT no N 19 . 34366 JKH 20 . SING NG2 HG23 no N 20 . 34366 JKH stop_ save_ save_chem_comp_NH2 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_NH2 _Chem_comp.Entry_ID 34366 _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 34366 NH2 N SMILES ACDLabs 10.04 34366 NH2 QGZKDVFQNNGYKY-UHFFFAOYAF InChIKey InChI 1.02b 34366 NH2 [NH2] SMILES CACTVS 3.341 34366 NH2 [NH2] SMILES 'OpenEye OEToolkits' 1.5.0 34366 NH2 [NH2] SMILES_CANONICAL CACTVS 3.341 34366 NH2 [NH2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 34366 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 34366 NH2 l^{2}-azane 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 34366 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 . 34366 NH2 HN1 HN1 HN1 1HN . H . . N 0 . . . 1 no no . . . . 9.517 . 8.769 . -7.044 . -0.385 -0.545 -0.771 2 . 34366 NH2 HN2 HN2 HN2 2HN . H . . N 0 . . . 1 no no . . . . 10.323 . 9.890 . -8.082 . 1.020 0.000 0.000 3 . 34366 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 . 34366 NH2 2 . SING N HN2 no N 2 . 34366 NH2 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 34366 _Sample.ID 1 _Sample.Name . _Sample.Type micelle _Sample.Sub_type . _Sample.Details '2.0 mM peptide, 10 % [U-99% 2H] D2O, 200 mM [U-99% 2H] SDS, 90 % 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 peptide 'natural abundance' . . 1 $entity_1 . . 2.0 . . mM . . . . 34366 1 2 D2O '[U-99% 2H]' . . . . . . 10 . . % . . . . 34366 1 3 SDS '[U-99% 2H]' . . . . . . 200 . . mM . . . . 34366 1 4 H2O 'natural abundance' . . . . . . 90 . . % . . . . 34366 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 34366 _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 34366 1 pH 5.0 . pH 34366 1 pressure 1 . atm 34366 1 temperature 298 . K 34366 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 34366 _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.' . . 34366 1 'Guntert, Mumenthaler and Wuthrich' . . 34366 1 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . refinement 34366 1 . 'structure calculation' 34366 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 34366 _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' . . 34366 2 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'chemical shift assignment' 34366 2 . 'peak picking' 34366 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 34366 _Software.ID 3 _Software.Type . _Software.Name NMRDraw _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 34366 3 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . processing 34366 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 34366 _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 34366 _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 . . . 34366 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 34366 _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 . . . . . . . . . . . . . . . . 34366 1 2 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34366 1 3 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34366 1 4 '2D DQF-COSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34366 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 34366 _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 . . . . . 34366 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 34366 _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' . . . 34366 1 2 '2D 1H-1H NOESY' . . . 34366 1 3 '2D 1H-1H TOCSY' . . . 34366 1 4 '2D DQF-COSY' . . . 34366 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 4.503 0.000 . . . . . . A 1 PHE HA . 34366 1 2 . 1 1 1 1 PHE HB2 H 1 3.239 0.000 . . . . . . A 1 PHE HB2 . 34366 1 3 . 1 1 1 1 PHE HB3 H 1 3.239 0.000 . . . . . . A 1 PHE HB3 . 34366 1 4 . 1 1 1 1 PHE HD1 H 1 7.428 0.000 . . . . . . A 1 PHE HD1 . 34366 1 5 . 1 1 1 1 PHE HD2 H 1 7.428 0.000 . . . . . . A 1 PHE HD2 . 34366 1 6 . 1 1 1 1 PHE HE1 H 1 7.305 0.000 . . . . . . A 1 PHE HE1 . 34366 1 7 . 1 1 1 1 PHE HE2 H 1 7.305 0.000 . . . . . . A 1 PHE HE2 . 34366 1 8 . 1 1 2 2 VAL H H 1 7.669 0.000 . . . . . . A 2 VAL H . 34366 1 9 . 1 1 2 2 VAL HA H 1 4.275 0.000 . . . . . . A 2 VAL HA . 34366 1 10 . 1 1 2 2 VAL HB H 1 1.947 0.000 . . . . . . A 2 VAL HB . 34366 1 11 . 1 1 2 2 VAL HG11 H 1 0.747 0.000 . . . . . . A 2 VAL HG11 . 34366 1 12 . 1 1 2 2 VAL HG12 H 1 0.747 0.000 . . . . . . A 2 VAL HG12 . 34366 1 13 . 1 1 2 2 VAL HG13 H 1 0.747 0.000 . . . . . . A 2 VAL HG13 . 34366 1 14 . 1 1 2 2 VAL HG21 H 1 0.747 0.000 . . . . . . A 2 VAL HG21 . 34366 1 15 . 1 1 2 2 VAL HG22 H 1 0.747 0.000 . . . . . . A 2 VAL HG22 . 34366 1 16 . 1 1 2 2 VAL HG23 H 1 0.747 0.000 . . . . . . A 2 VAL HG23 . 34366 1 17 . 1 1 3 3 JKH HA H 1 4.701 0.000 . . . . . . A 3 JKH HA . 34366 1 18 . 1 1 3 3 JKH HB2 H 1 2.410 0.000 . . . . . . A 3 JKH QB . 34366 1 19 . 1 1 3 3 JKH HB3 H 1 2.410 0.000 . . . . . . A 3 JKH QB . 34366 1 20 . 1 1 3 3 JKH HD2 H 1 4.156 0.000 . . . . . . A 3 JKH QD . 34366 1 21 . 1 1 3 3 JKH HD3 H 1 4.156 0.000 . . . . . . A 3 JKH QD . 34366 1 22 . 1 1 3 3 JKH HG21 H 1 2.813 0.000 . . . . . . A 3 JKH QG . 34366 1 23 . 1 1 3 3 JKH HG22 H 1 2.813 0.000 . . . . . . A 3 JKH QG . 34366 1 24 . 1 1 4 4 TRP H H 1 8.242 0.000 . . . . . . A 4 TRP H . 34366 1 25 . 1 1 4 4 TRP HA H 1 4.426 0.000 . . . . . . A 4 TRP HA . 34366 1 26 . 1 1 4 4 TRP HB2 H 1 3.161 0.000 . . . . . . A 4 TRP HB2 . 34366 1 27 . 1 1 4 4 TRP HB3 H 1 3.345 0.000 . . . . . . A 4 TRP HB3 . 34366 1 28 . 1 1 4 4 TRP HD1 H 1 7.531 0.001 . . . . . . A 4 TRP HD1 . 34366 1 29 . 1 1 4 4 TRP HE1 H 1 9.905 0.000 . . . . . . A 4 TRP HE1 . 34366 1 30 . 1 1 4 4 TRP HE3 H 1 7.257 0.000 . . . . . . A 4 TRP HE3 . 34366 1 31 . 1 1 4 4 TRP HZ2 H 1 7.301 0.001 . . . . . . A 4 TRP HZ2 . 34366 1 32 . 1 1 4 4 TRP HZ3 H 1 6.754 0.001 . . . . . . A 4 TRP HZ3 . 34366 1 33 . 1 1 4 4 TRP HH2 H 1 6.905 0.000 . . . . . . A 4 TRP HH2 . 34366 1 34 . 1 1 5 5 PHE H H 1 7.255 0.000 . . . . . . A 5 PHE H . 34366 1 35 . 1 1 5 5 PHE HA H 1 4.062 0.000 . . . . . . A 5 PHE HA . 34366 1 36 . 1 1 5 5 PHE HB2 H 1 2.869 0.000 . . . . . . A 5 PHE HB2 . 34366 1 37 . 1 1 5 5 PHE HB3 H 1 2.418 0.000 . . . . . . A 5 PHE HB3 . 34366 1 38 . 1 1 5 5 PHE HD1 H 1 7.007 0.000 . . . . . . A 5 PHE HD1 . 34366 1 39 . 1 1 5 5 PHE HD2 H 1 7.007 0.000 . . . . . . A 5 PHE HD2 . 34366 1 40 . 1 1 5 5 PHE HE1 H 1 7.134 0.000 . . . . . . A 5 PHE HE1 . 34366 1 41 . 1 1 5 5 PHE HE2 H 1 7.134 0.000 . . . . . . A 5 PHE HE2 . 34366 1 42 . 1 1 6 6 SER H H 1 8.235 0.000 . . . . . . A 6 SER H . 34366 1 43 . 1 1 6 6 SER HA H 1 3.946 0.000 . . . . . . A 6 SER HA . 34366 1 44 . 1 1 6 6 SER HB2 H 1 3.980 0.000 . . . . . . A 6 SER HB2 . 34366 1 45 . 1 1 6 6 SER HB3 H 1 3.980 0.000 . . . . . . A 6 SER HB3 . 34366 1 46 . 1 1 7 7 LYS H H 1 7.747 0.000 . . . . . . A 7 LYS H . 34366 1 47 . 1 1 7 7 LYS HA H 1 4.074 0.000 . . . . . . A 7 LYS HA . 34366 1 48 . 1 1 7 7 LYS HB2 H 1 1.901 0.003 . . . . . . A 7 LYS HB2 . 34366 1 49 . 1 1 7 7 LYS HB3 H 1 1.901 0.003 . . . . . . A 7 LYS HB3 . 34366 1 50 . 1 1 7 7 LYS HG2 H 1 1.421 0.000 . . . . . . A 7 LYS HG2 . 34366 1 51 . 1 1 7 7 LYS HG3 H 1 1.338 0.000 . . . . . . A 7 LYS HG3 . 34366 1 52 . 1 1 7 7 LYS HD2 H 1 1.666 0.000 . . . . . . A 7 LYS HD2 . 34366 1 53 . 1 1 7 7 LYS HD3 H 1 1.666 0.000 . . . . . . A 7 LYS HD3 . 34366 1 54 . 1 1 7 7 LYS HE2 H 1 2.951 0.000 . . . . . . A 7 LYS HE2 . 34366 1 55 . 1 1 7 7 LYS HE3 H 1 2.951 0.000 . . . . . . A 7 LYS HE3 . 34366 1 56 . 1 1 7 7 LYS HZ1 H 1 7.397 0.000 . . . . . . A 7 LYS HZ1 . 34366 1 57 . 1 1 7 7 LYS HZ2 H 1 7.397 0.000 . . . . . . A 7 LYS HZ2 . 34366 1 58 . 1 1 7 7 LYS HZ3 H 1 7.397 0.000 . . . . . . A 7 LYS HZ3 . 34366 1 59 . 1 1 8 8 PHE H H 1 8.062 0.000 . . . . . . A 8 PHE H . 34366 1 60 . 1 1 8 8 PHE HA H 1 4.301 0.000 . . . . . . A 8 PHE HA . 34366 1 61 . 1 1 8 8 PHE HB2 H 1 3.161 0.000 . . . . . . A 8 PHE HB2 . 34366 1 62 . 1 1 8 8 PHE HB3 H 1 3.161 0.000 . . . . . . A 8 PHE HB3 . 34366 1 63 . 1 1 8 8 PHE HD1 H 1 7.132 0.001 . . . . . . A 8 PHE HD1 . 34366 1 64 . 1 1 8 8 PHE HD2 H 1 7.132 0.001 . . . . . . A 8 PHE HD2 . 34366 1 65 . 1 1 8 8 PHE HE1 H 1 7.173 0.000 . . . . . . A 8 PHE HE1 . 34366 1 66 . 1 1 8 8 PHE HE2 H 1 7.173 0.000 . . . . . . A 8 PHE HE2 . 34366 1 67 . 1 1 9 9 LEU H H 1 8.287 0.000 . . . . . . A 9 LEU H . 34366 1 68 . 1 1 9 9 LEU HA H 1 3.704 0.000 . . . . . . A 9 LEU HA . 34366 1 69 . 1 1 9 9 LEU HB2 H 1 1.546 0.000 . . . . . . A 9 LEU HB2 . 34366 1 70 . 1 1 9 9 LEU HB3 H 1 1.460 0.000 . . . . . . A 9 LEU HB3 . 34366 1 71 . 1 1 9 9 LEU HG H 1 1.339 0.000 . . . . . . A 9 LEU HG . 34366 1 72 . 1 1 9 9 LEU HD11 H 1 0.725 0.000 . . . . . . A 9 LEU HD11 . 34366 1 73 . 1 1 9 9 LEU HD12 H 1 0.725 0.000 . . . . . . A 9 LEU HD12 . 34366 1 74 . 1 1 9 9 LEU HD13 H 1 0.725 0.000 . . . . . . A 9 LEU HD13 . 34366 1 75 . 1 1 9 9 LEU HD21 H 1 0.725 0.000 . . . . . . A 9 LEU HD21 . 34366 1 76 . 1 1 9 9 LEU HD22 H 1 0.725 0.000 . . . . . . A 9 LEU HD22 . 34366 1 77 . 1 1 9 9 LEU HD23 H 1 0.725 0.000 . . . . . . A 9 LEU HD23 . 34366 1 78 . 1 1 10 10 GLY H H 1 8.071 0.000 . . . . . . A 10 GLY H . 34366 1 79 . 1 1 10 10 GLY HA2 H 1 3.829 0.000 . . . . . . A 10 GLY HA2 . 34366 1 80 . 1 1 10 10 GLY HA3 H 1 3.726 0.000 . . . . . . A 10 GLY HA2 . 34366 1 81 . 1 1 11 11 ARG H H 1 7.601 0.000 . . . . . . A 11 ARG H . 34366 1 82 . 1 1 11 11 ARG HA H 1 4.165 0.000 . . . . . . A 11 ARG HA . 34366 1 83 . 1 1 11 11 ARG HB2 H 1 1.954 0.001 . . . . . . A 11 ARG HB2 . 34366 1 84 . 1 1 11 11 ARG HB3 H 1 1.954 0.001 . . . . . . A 11 ARG HB3 . 34366 1 85 . 1 1 11 11 ARG HG2 H 1 1.700 0.000 . . . . . . A 11 ARG HG2 . 34366 1 86 . 1 1 11 11 ARG HG3 H 1 1.604 0.001 . . . . . . A 11 ARG HG3 . 34366 1 87 . 1 1 11 11 ARG HD2 H 1 3.247 0.000 . . . . . . A 11 ARG HD2 . 34366 1 88 . 1 1 11 11 ARG HD3 H 1 3.169 0.000 . . . . . . A 11 ARG HD3 . 34366 1 89 . 1 1 11 11 ARG HE H 1 7.270 0.000 . . . . . . A 11 ARG HE . 34366 1 90 . 1 1 12 12 ILE H H 1 7.603 0.000 . . . . . . A 12 ILE H . 34366 1 91 . 1 1 12 12 ILE HA H 1 3.932 0.000 . . . . . . A 12 ILE HA . 34366 1 92 . 1 1 12 12 ILE HB H 1 1.728 0.000 . . . . . . A 12 ILE HB . 34366 1 93 . 1 1 12 12 ILE HG12 H 1 1.273 0.000 . . . . . . A 12 ILE HG12 . 34366 1 94 . 1 1 12 12 ILE HG13 H 1 0.994 0.000 . . . . . . A 12 ILE HG13 . 34366 1 95 . 1 1 12 12 ILE HG21 H 1 0.746 0.000 . . . . . . A 12 ILE HG21 . 34366 1 96 . 1 1 12 12 ILE HG22 H 1 0.746 0.000 . . . . . . A 12 ILE HG22 . 34366 1 97 . 1 1 12 12 ILE HG23 H 1 0.746 0.000 . . . . . . A 12 ILE HG23 . 34366 1 98 . 1 1 12 12 ILE HD11 H 1 0.588 0.000 . . . . . . A 12 ILE HD11 . 34366 1 99 . 1 1 12 12 ILE HD12 H 1 0.588 0.000 . . . . . . A 12 ILE HD12 . 34366 1 100 . 1 1 12 12 ILE HD13 H 1 0.588 0.000 . . . . . . A 12 ILE HD13 . 34366 1 101 . 1 1 13 13 LEU H H 1 8.020 0.000 . . . . . . A 13 LEU H . 34366 1 102 . 1 1 13 13 LEU HA H 1 4.249 0.000 . . . . . . A 13 LEU HA . 34366 1 103 . 1 1 13 13 LEU HB2 H 1 1.696 0.000 . . . . . . A 13 LEU HB2 . 34366 1 104 . 1 1 13 13 LEU HB3 H 1 1.696 0.000 . . . . . . A 13 LEU HB3 . 34366 1 105 . 1 1 13 13 LEU HG H 1 1.531 0.000 . . . . . . A 13 LEU HG . 34366 1 106 . 1 1 13 13 LEU HD11 H 1 0.845 0.000 . . . . . . A 13 LEU HD11 . 34366 1 107 . 1 1 13 13 LEU HD12 H 1 0.845 0.000 . . . . . . A 13 LEU HD12 . 34366 1 108 . 1 1 13 13 LEU HD13 H 1 0.845 0.000 . . . . . . A 13 LEU HD13 . 34366 1 109 . 1 1 13 13 LEU HD21 H 1 0.845 0.000 . . . . . . A 13 LEU HD21 . 34366 1 110 . 1 1 13 13 LEU HD22 H 1 0.845 0.000 . . . . . . A 13 LEU HD22 . 34366 1 111 . 1 1 13 13 LEU HD23 H 1 0.845 0.000 . . . . . . A 13 LEU HD23 . 34366 1 112 . 1 1 14 14 NH2 HN1 H 1 6.985 0.000 . . . . . . A 14 NH2 HN1 . 34366 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 34366 _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 4.426 7.531 1 U 1.012e+04 0.00e+00 - 0 63 74 0 3 4.426 8.242 1 U 1.049e+04 0.00e+00 - 0 63 61 0 5 3.161 8.242 1 U 9.486e+03 0.00e+00 - 0 65 61 0 7 7.531 9.905 1 U 1.798e+04 0.00e+00 - 0 74 78 0 9 7.531 7.531 1 U 1.352e+05 0.00e+00 - 0 74 74 0 10 7.300 7.300 1 U 1.104e+06 0.00e+00 - 0 81 81 0 14 6.753 6.753 1 U 9.821e+04 0.00e+00 - 0 79 79 0 16 7.257 7.257 1 U 9.949e+06 0.00e+00 - 0 75 75 0 23 3.946 8.235 1 U 2.307e+04 0.00e+00 - 0 110 108 0 24 3.980 8.235 1 U 4.320e+03 0.00e+00 - 0 114 108 0 32 4.275 7.669 1 U 6.927e+03 0.00e+00 - 0 27 25 0 33 1.947 7.669 1 U 8.108e+03 0.00e+00 - 0 29 25 0 38 3.161 7.531 1 U 1.297e+04 0.00e+00 - 0 65 74 0 39 4.062 7.255 1 U 1.754e+04 0.00e+00 - 0 87 85 0 40 2.869 7.255 1 U 3.972e+03 0.00e+00 - 0 90 85 0 42 2.418 7.255 1 U 3.886e+03 0.00e+00 - 0 89 85 0 44 3.345 8.242 1 U 6.781e+03 0.00e+00 - 0 66 61 0 50 4.301 8.062 1 U 8.425e+03 0.00e+00 - 0 146 144 0 51 3.161 8.062 1 U 1.020e+04 0.00e+00 - 0 150 144 0 53 3.704 8.287 1 U 6.950e+03 0.00e+00 - 0 169 167 0 55 1.460 8.287 1 U 8.498e+03 0.00e+00 - 0 171 167 0 56 1.339 8.287 1 U 7.623e+03 0.00e+00 - 0 175 167 0 57 0.725 8.287 1 U 8.897e+03 0.00e+00 - 0 186 167 0 63 4.074 7.747 1 U 1.091e+04 0.00e+00 - 0 120 118 0 67 1.900 7.747 1 U 1.481e+04 0.00e+00 - 0 124 118 0 68 1.666 7.747 1 U 3.455e+03 0.00e+00 - 0 132 118 0 69 1.421 7.747 1 U 5.520e+03 0.00e+00 - 0 127 118 0 76 4.165 7.601 1 U 2.057e+04 0.00e+00 - 0 198 196 0 78 1.700 7.601 1 U 1.831e+04 0.00e+00 - 0 205 196 0 79 1.604 7.601 1 U 9.683e+03 0.00e+00 - 0 204 196 0 81 2.869 7.007 1 U 1.022e+04 0.00e+00 - 0 90 104 0 82 4.062 7.007 1 U 1.215e+04 0.00e+00 - 0 87 104 0 83 4.301 7.132 1 U 2.863e+04 0.00e+00 - 0 146 163 0 85 3.161 7.132 1 U 2.758e+04 0.00e+00 - 0 150 163 0 92 3.726 7.601 1 U 1.037e+04 0.00e+00 - 0 192 196 0 93 3.829 7.601 1 U 7.611e+03 0.00e+00 - 0 191 196 0 94 3.829 8.071 1 U 1.794e+04 0.00e+00 - 0 191 189 0 95 3.726 8.071 1 U 1.916e+04 0.00e+00 - 0 192 189 0 99 3.932 7.603 1 U 1.587e+04 0.00e+00 - 0 226 224 0 107 0.746 7.603 1 U 1.226e+04 0.00e+00 - 0 229 224 0 108 0.588 7.603 1 U 5.568e+03 0.00e+00 - 0 238 224 0 109 4.249 8.020 1 U 1.279e+04 0.00e+00 - 0 247 245 0 110 1.696 8.020 1 U 2.904e+04 0.00e+00 - 0 251 245 0 111 1.531 8.020 1 U 1.289e+04 0.00e+00 - 0 253 245 0 112 0.845 8.020 1 U 1.802e+04 0.00e+00 - 0 264 245 0 116 0.746 8.020 1 U 8.118e+03 0.00e+00 - 0 229 245 0 143 4.503 7.669 1 U 1.602e+04 0.00e+00 - 0 4 25 0 144 3.239 7.669 1 U 7.522e+03 0.00e+00 - 0 8 25 0 149 9.905 7.300 1 U 2.593e+04 0.00e+00 - 0 78 81 0 150 9.905 7.531 1 U 2.813e+04 0.00e+00 - 0 78 74 0 169 8.287 8.287 1 U 2.805e+04 0.00e+00 - 0 167 167 0 170 8.235 8.235 1 U 7.113e+04 0.00e+00 - 0 108 108 0 171 8.071 8.071 1 U 3.927e+04 0.00e+00 - 0 189 189 0 172 8.020 8.020 1 U 5.611e+04 0.00e+00 - 0 245 245 0 173 8.062 8.062 1 U 2.092e+04 0.00e+00 - 0 144 144 0 174 7.669 7.669 1 U 3.468e+04 0.00e+00 - 0 25 25 0 175 7.747 7.747 1 U 2.904e+04 0.00e+00 - 0 118 118 0 176 8.242 8.242 1 U -8.843e+03 0.00e+00 - 0 61 61 0 177 7.601 7.601 1 U 5.302e+04 0.00e+00 - 0 196 196 0 178 7.603 7.603 1 U 5.362e+04 0.00e+00 - 0 224 224 0 185 7.397 7.397 1 U 4.946e+04 0.00e+00 - 0 138 138 0 186 7.255 7.255 1 U -8.828e+06 0.00e+00 - 0 85 85 0 187 7.270 7.270 1 U -1.037e+06 0.00e+00 - 0 212 212 0 188 7.007 7.007 1 U 2.363e+05 0.00e+00 - 0 104 104 0 189 7.132 7.132 1 U 1.492e+06 0.00e+00 - 0 163 163 0 193 9.905 9.905 1 U 5.627e+04 0.00e+00 - 0 78 78 0 194 0.747 9.905 1 U 5.705e+03 0.00e+00 - 0 40 78 0 204 7.747 8.062 1 U 5.070e+03 0.00e+00 - 0 118 144 0 206 8.287 8.071 1 U 1.059e+04 0.00e+00 - 0 167 189 0 207 8.071 8.287 1 U 5.406e+03 0.00e+00 - 0 189 167 0 209 8.062 8.287 1 U 5.241e+03 0.00e+00 - 0 144 167 0 210 8.235 7.747 1 U 5.536e+03 0.00e+00 - 0 108 118 0 211 7.747 8.235 1 U 6.492e+03 0.00e+00 - 0 118 108 0 215 8.235 7.255 1 U 5.383e+03 0.00e+00 - 0 108 85 0 217 7.255 8.235 1 U 3.721e+03 0.00e+00 - 0 85 108 0 224 7.132 8.287 1 U 3.750e+03 0.00e+00 - 0 163 167 0 225 8.287 7.132 1 U 1.048e+04 0.00e+00 - 0 0 163 0 233 8.062 7.132 1 U 1.125e+04 0.00e+00 - 0 144 0 0 234 7.132 8.062 1 U 3.568e+03 0.00e+00 - 0 163 144 0 239 7.255 7.007 1 U 1.025e+04 0.00e+00 - 0 85 104 0 242 7.007 7.255 1 U 7.425e+03 0.00e+00 - 0 104 85 0 244 0.588 0.588 1 U 7.898e+05 0.00e+00 - 0 238 238 0 245 0.747 0.747 1 U 1.953e+07 0.00e+00 - 0 40 40 0 246 0.845 0.845 1 U 2.254e+06 0.00e+00 - 0 264 264 0 247 0.746 0.746 1 U -1.800e+07 0.00e+00 - 0 229 229 0 248 1.338 1.338 1 U -4.956e+05 0.00e+00 - 0 126 126 0 249 1.421 1.421 1 U 1.015e+05 0.00e+00 - 0 127 127 0 250 1.339 1.339 1 U 5.813e+05 0.00e+00 - 0 175 175 0 251 1.460 1.460 1 U 1.192e+05 0.00e+00 - 0 171 171 0 252 1.546 1.546 1 U 1.289e+05 0.00e+00 - 0 172 172 0 254 1.666 1.666 1 U 4.434e+05 0.00e+00 - 0 132 132 0 255 1.604 1.604 1 U 1.313e+05 0.00e+00 - 0 204 204 0 256 1.700 1.700 1 U 5.818e+05 0.00e+00 - 0 205 205 0 257 1.900 1.900 1 U 1.156e+05 0.00e+00 - 0 124 124 0 258 1.954 1.954 1 U 7.540e+04 0.00e+00 - 0 202 202 0 259 2.410 2.410 1 U 1.885e+04 0.00e+00 - 0 49 49 0 260 2.813 2.813 1 U 3.063e+04 0.00e+00 - 0 53 53 0 261 2.418 2.418 1 U 9.954e+03 0.00e+00 - 0 89 89 0 262 2.951 2.951 1 U 5.897e+05 0.00e+00 - 0 136 136 0 263 3.161 3.161 1 U 5.788e+04 0.00e+00 - 0 150 150 0 264 2.869 2.869 1 U 2.033e+04 0.00e+00 - 0 90 90 0 266 3.161 3.161 1 U 5.788e+04 0.00e+00 - 0 65 65 0 268 3.169 3.169 1 U 7.702e+04 0.00e+00 - 0 208 208 0 269 3.247 3.247 1 U 1.238e+05 0.00e+00 - 0 209 209 0 270 3.345 3.345 1 U 8.266e+04 0.00e+00 - 0 66 66 0 271 3.239 3.239 1 U 2.625e+05 0.00e+00 - 0 8 8 0 272 3.829 3.829 1 U 8.082e+04 0.00e+00 - 0 191 191 0 273 3.726 3.726 1 U 8.258e+04 0.00e+00 - 0 192 192 0 274 4.275 4.275 1 U 7.403e+04 0.00e+00 - 0 27 27 0 275 3.932 3.932 1 U -2.543e+04 0.00e+00 - 0 226 226 0 276 3.980 3.980 1 U 4.825e+04 0.00e+00 - 0 114 114 0 278 4.074 4.074 1 U 3.111e+05 0.00e+00 - 0 120 120 0 279 4.165 4.165 1 U 3.561e+05 0.00e+00 - 0 198 198 0 280 4.062 4.062 1 U -1.329e+05 0.00e+00 - 0 87 87 0 281 4.701 4.701 1 U 2.153e+04 0.00e+00 - 0 45 45 0 282 4.249 4.249 1 U 2.322e+05 0.00e+00 - 0 247 247 0 283 4.301 4.301 1 U 1.193e+05 0.00e+00 - 0 146 146 0 284 4.426 4.426 1 U 6.635e+04 0.00e+00 - 0 63 63 0 285 1.900 4.426 1 U 6.179e+03 0.00e+00 - 0 124 63 0 289 2.869 4.062 1 U 3.937e+03 0.00e+00 - 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0 251 310 0 861 8.020 6.985 1 U 7.034e+03 0.00e+00 - 0 245 310 0 862 6.985 8.020 1 U 8.227e+03 0.00e+00 - 0 310 245 0 863 6.985 6.985 1 U 1.343e+05 0.00e+00 - 0 310 310 0 864 8.242 7.532 1 U 1.641e+04 0.00e+00 - 0 61 74 0 865 0.845 6.985 1 U 4.004e+03 0.00e+00 - 0 264 310 0 866 3.161 6.756 1 U 4.773e+03 0.00e+00 - 0 0 79 0 867 4.062 6.756 1 U 4.750e+03 0.00e+00 - 0 87 79 0 868 3.946 8.288 1 U 5.118e+03 0.00e+00 - 0 110 167 0 869 0.994 3.705 1 U 6.572e+03 0.00e+00 - 0 235 169 0 870 0.746 3.705 1 U 2.079e+04 0.00e+00 - 0 229 169 0 871 0.588 3.705 1 U 6.757e+03 0.00e+00 - 0 238 169 0 872 4.165 8.020 1 U 2.947e+03 0.00e+00 - 0 198 245 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 . . 34366 1 2 . . H 1 H . . 14 ppm . . . 4.76 . . 34366 1 stop_ save_