data_34400 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 34400 _Entry.Title ; RW16 peptide ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2019-05-16 _Entry.Accession_date 2019-05-16 _Entry.Last_release_date 2019-10-17 _Entry.Original_release_date 2019-10-17 _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' 34400 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 M. Jobin M. L. . . 34400 2 A. Grelard A. . . . 34400 3 I. Alves I. . . . 34400 4 C. Mackereth C. D. . . 34400 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID Arginine . 34400 Cell-penetrating . 34400 'MEMBRANE PROTEIN' . 34400 Membrane . 34400 Tryptophan . 34400 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 34400 spectral_peak_list 1 34400 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 30 34400 '1H chemical shifts' 146 34400 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 . . 2019-10-21 . original BMRB . 34400 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 6RQS . 34400 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 34400 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI 10.3390/ijms20184441 _Citation.PubMed_ID 31505894 _Citation.Full_citation . _Citation.Title ; Biophysical Insight on the Membrane Insertion of an Arginine-Rich Cell-Penetrating Peptide. ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Int. J. Mol. Sci.' _Citation.Journal_name_full . _Citation.Journal_volume 20 _Citation.Journal_issue 18 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1422-0067 _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 E4441 _Citation.Page_last E4441 _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 M. Jobin M. L. . . 34400 1 2 L. Vamparys L. . . . 34400 1 3 R. Deniau R. . . . 34400 1 4 A. Grelard A. . . . 34400 1 5 C. Mackereth C. D. . . 34400 1 6 P. Fuchs P. F.J. . . 34400 1 7 I. Alves I. D. . . 34400 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 34400 _Assembly.ID 1 _Assembly.Name ARG-ARG-TRP-ARG-ARG-TRP-TRP-ARG-ARG-TRP-TRP-ARG-ARG-TRP-ARG-ARG _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 . . . . . . 34400 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 34400 _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 ; XXRRWRRWWRRWWRRWRR ; _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 18 _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 3032.639 _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 -1 BTN . 34400 1 2 0 KFB . 34400 1 3 1 ARG . 34400 1 4 2 ARG . 34400 1 5 3 TRP . 34400 1 6 4 ARG . 34400 1 7 5 ARG . 34400 1 8 6 TRP . 34400 1 9 7 TRP . 34400 1 10 8 ARG . 34400 1 11 9 ARG . 34400 1 12 10 TRP . 34400 1 13 11 TRP . 34400 1 14 12 ARG . 34400 1 15 13 ARG . 34400 1 16 14 TRP . 34400 1 17 15 ARG . 34400 1 18 16 ARG . 34400 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 . BTN 1 1 34400 1 . KFB 2 2 34400 1 . ARG 3 3 34400 1 . ARG 4 4 34400 1 . TRP 5 5 34400 1 . ARG 6 6 34400 1 . ARG 7 7 34400 1 . TRP 8 8 34400 1 . TRP 9 9 34400 1 . ARG 10 10 34400 1 . ARG 11 11 34400 1 . TRP 12 12 34400 1 . TRP 13 13 34400 1 . ARG 14 14 34400 1 . ARG 15 15 34400 1 . TRP 16 16 34400 1 . ARG 17 17 34400 1 . ARG 18 18 34400 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 34400 _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 . 32630 'no natural source' . 'synthetic construct' . . . . . synthetic construct . . . . . . . . . . . . . 34400 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 34400 _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' . . . . . . . . . . . . . . . . 34400 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_BTN _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_BTN _Chem_comp.Entry_ID 34400 _Chem_comp.ID BTN _Chem_comp.Provenance PDB _Chem_comp.Name BIOTIN _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code BTN _Chem_comp.PDB_code BTN _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2014-04-29 _Chem_comp.Modified_date 2014-04-29 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code BTN _Chem_comp.Number_atoms_all 32 _Chem_comp.Number_atoms_nh 16 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C10H16N2O3S/c13-8(14)4-2-1-3-7-9-6(5-16-7)11-10(15)12-9/h6-7,9H,1-5H2,(H,13,14)(H2,11,12,15)/t6-,7-,9-/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 . _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 'C10 H16 N2 O3 S' _Chem_comp.Formula_weight 244.311 _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 1DF8 _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 C1C2C(C(S1)CCCCC(=O)O)NC(=O)N2 SMILES 'OpenEye OEToolkits' 1.7.6 34400 BTN C1[C@H]2[C@@H]([C@@H](S1)CCCCC(=O)O)NC(=O)N2 SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.6 34400 BTN InChI=1S/C10H16N2O3S/c13-8(14)4-2-1-3-7-9-6(5-16-7)11-10(15)12-9/h6-7,9H,1-5H2,(H,13,14)(H2,11,12,15)/t6-,7-,9-/m0/s1 InChI InChI 1.03 34400 BTN O=C1NC2C(SCC2N1)CCCCC(=O)O SMILES ACDLabs 12.01 34400 BTN OC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12 SMILES_CANONICAL CACTVS 3.385 34400 BTN OC(=O)CCCC[CH]1SC[CH]2NC(=O)N[CH]12 SMILES CACTVS 3.385 34400 BTN YBJHBAHKTGYVGT-ZKWXMUAHSA-N InChIKey InChI 1.03 34400 BTN 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 '5-[(3aS,4S,6aR)-2-oxidanylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.7.6 34400 BTN '5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoic acid' 'SYSTEMATIC NAME' ACDLabs 12.01 34400 BTN 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 C11 C11 C11 C11 . C . . N 0 . . . 1 no no . . . . 32.564 . 18.139 . 14.071 . 5.089 -0.280 0.173 1 . 34400 BTN O11 O11 O11 O11 . O . . N 0 . . . 1 no no . . . . 33.426 . 17.463 . 13.473 . 4.956 -1.473 0.030 2 . 34400 BTN O12 O12 O12 O12 . O . . N 0 . . . 1 no yes . . . . 32.532 . 19.392 . 13.966 . 6.299 0.233 0.444 3 . 34400 BTN C10 C10 C10 C10 . C . . N 0 . . . 1 no no . . . . 31.599 . 17.450 . 14.962 . 3.896 0.631 0.039 4 . 34400 BTN C9 C9 C9 C9 . C . . N 0 . . . 1 no no . . . . 31.226 . 16.046 . 14.560 . 2.651 -0.200 -0.276 5 . 34400 BTN C8 C8 C8 C8 . C . . N 0 . . . 1 no no . . . . 30.516 . 16.036 . 13.200 . 1.440 0.725 -0.412 6 . 34400 BTN C7 C7 C7 C7 . C . . N 0 . . . 1 no no . . . . 30.016 . 14.626 . 12.822 . 0.196 -0.106 -0.727 7 . 34400 BTN C2 C2 C2 C2 . C . . S 0 . . . 1 no no . . . . 29.208 . 14.551 . 11.545 . -1.015 0.819 -0.863 8 . 34400 BTN S1 S1 S1 S1 . S . . N 0 . . . 1 no no . . . . 27.511 . 15.228 . 11.703 . -1.419 1.604 0.751 9 . 34400 BTN C6 C6 C6 C6 . C . . N 0 . . . 1 no no . . . . 27.167 . 14.650 . 10.023 . -3.205 1.827 0.371 10 . 34400 BTN C5 C5 C5 C5 . C . . R 0 . . . 1 no no . . . . 27.736 . 13.248 . 9.974 . -3.530 0.581 -0.476 11 . 34400 BTN N1 N1 N1 N1 . N . . N 0 . . . 1 no no . . . . 26.885 . 12.181 . 10.497 . -3.970 -0.507 0.412 12 . 34400 BTN C3 C3 C3 C3 . C . . N 0 . . . 1 no no . . . . 27.458 . 11.546 . 11.529 . -3.141 -1.549 0.271 13 . 34400 BTN O3 O3 O3 O3 . O . . N 0 . . . 1 no no . . . . 26.977 . 10.602 . 12.205 . -3.271 -2.589 0.888 14 . 34400 BTN N2 N2 N2 N2 . N . . N 0 . . . 1 no no . . . . 28.648 . 12.121 . 11.821 . -2.154 -1.343 -0.612 15 . 34400 BTN C4 C4 C4 C4 . C . . S 0 . . . 1 no no . . . . 28.967 . 13.206 . 10.901 . -2.289 0.010 -1.175 16 . 34400 BTN HO2 HO2 HO2 HO2 . H . . N 0 . . . 1 no yes . . . . 33.233 . 19.680 . 13.393 . 7.034 -0.391 0.517 17 . 34400 BTN H101 H101 H101 H101 . H . . N 0 . . . 0 no no . . . . 32.040 . 17.407 . 15.969 . 3.745 1.171 0.974 18 . 34400 BTN H102 H102 H102 H102 . H . . N 0 . . . 0 no no . . . . 30.677 . 18.050 . 14.990 . 4.071 1.343 -0.767 19 . 34400 BTN H91 H91 H91 H91 . H . . N 0 . . . 1 no no . . . . 32.139 . 15.436 . 14.494 . 2.802 -0.740 -1.211 20 . 34400 BTN H92 H92 H92 H92 . H . . N 0 . . . 1 no no . . . . 30.554 . 15.620 . 15.320 . 2.476 -0.912 0.530 21 . 34400 BTN H81 H81 H81 H81 . H . . N 0 . . . 1 no no . . . . 29.655 . 16.719 . 13.243 . 1.289 1.265 0.523 22 . 34400 BTN H82 H82 H82 H82 . H . . N 0 . . . 1 no no . . . . 31.220 . 16.382 . 12.429 . 1.616 1.437 -1.218 23 . 34400 BTN H71 H71 H71 H71 . H . . N 0 . . . 1 no no . . . . 30.894 . 13.973 . 12.709 . 0.346 -0.646 -1.662 24 . 34400 BTN H72 H72 H72 H72 . H . . N 0 . . . 1 no no . . . . 29.387 . 14.256 . 13.645 . 0.020 -0.818 0.079 25 . 34400 BTN H2 H2 H2 H2 . H . . N 0 . . . 1 no no . . . . 29.696 . 15.198 . 10.801 . -0.838 1.576 -1.627 26 . 34400 BTN H61 H61 H61 H61 . H . . N 0 . . . 1 no no . . . . 26.084 . 14.636 . 9.832 . -3.797 1.837 1.286 27 . 34400 BTN H62 H62 H62 H62 . H . . N 0 . . . 1 no no . . . . 27.662 . 15.295 . 9.282 . -3.367 2.738 -0.205 28 . 34400 BTN H5 H5 H5 H5 . H . . N 0 . . . 1 no no . . . . 28.050 . 13.015 . 8.946 . -4.307 0.812 -1.205 29 . 34400 BTN HN1 HN1 HN1 HN1 . H . . N 0 . . . 1 no no . . . . 25.984 . 11.952 . 10.129 . -4.738 -0.474 1.004 30 . 34400 BTN HN2 HN2 HN2 HN2 . H . . N 0 . . . 1 no no . . . . 29.237 . 11.836 . 12.577 . -1.462 -1.982 -0.843 31 . 34400 BTN H4 H4 H4 H4 . H . . N 0 . . . 1 no no . . . . 29.848 . 12.935 . 10.301 . -2.451 -0.038 -2.252 32 . 34400 BTN 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 C11 O11 no N 1 . 34400 BTN 2 . SING C11 O12 no N 2 . 34400 BTN 3 . SING C11 C10 no N 3 . 34400 BTN 4 . SING O12 HO2 no N 4 . 34400 BTN 5 . SING C10 C9 no N 5 . 34400 BTN 6 . SING C10 H101 no N 6 . 34400 BTN 7 . SING C10 H102 no N 7 . 34400 BTN 8 . SING C9 C8 no N 8 . 34400 BTN 9 . SING C9 H91 no N 9 . 34400 BTN 10 . SING C9 H92 no N 10 . 34400 BTN 11 . SING C8 C7 no N 11 . 34400 BTN 12 . SING C8 H81 no N 12 . 34400 BTN 13 . SING C8 H82 no N 13 . 34400 BTN 14 . SING C7 C2 no N 14 . 34400 BTN 15 . SING C7 H71 no N 15 . 34400 BTN 16 . SING C7 H72 no N 16 . 34400 BTN 17 . SING C2 S1 no N 17 . 34400 BTN 18 . SING C2 C4 no N 18 . 34400 BTN 19 . SING C2 H2 no N 19 . 34400 BTN 20 . SING S1 C6 no N 20 . 34400 BTN 21 . SING C6 C5 no N 21 . 34400 BTN 22 . SING C6 H61 no N 22 . 34400 BTN 23 . SING C6 H62 no N 23 . 34400 BTN 24 . SING C5 N1 no N 24 . 34400 BTN 25 . SING C5 C4 no N 25 . 34400 BTN 26 . SING C5 H5 no N 26 . 34400 BTN 27 . SING N1 C3 no N 27 . 34400 BTN 28 . SING N1 HN1 no N 28 . 34400 BTN 29 . DOUB C3 O3 no N 29 . 34400 BTN 30 . SING C3 N2 no N 30 . 34400 BTN 31 . SING N2 C4 no N 31 . 34400 BTN 32 . SING N2 HN2 no N 32 . 34400 BTN 33 . SING C4 H4 no N 33 . 34400 BTN stop_ save_ save_chem_comp_KFB _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_KFB _Chem_comp.Entry_ID 34400 _Chem_comp.ID KFB _Chem_comp.Provenance PDB _Chem_comp.Name '5-Aminovaleric Acid' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code KFB _Chem_comp.PDB_code KFB _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2019-05-18 _Chem_comp.Modified_date 2019-05-18 _Chem_comp.Release_status HOLD _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code KFB _Chem_comp.Number_atoms_all 19 _Chem_comp.Number_atoms_nh 8 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C5H11NO2/c6-4-2-1-3-5(7)8/h1-4,6H2,(H,7,8) _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 '5-aminopentanoic acid' _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C5 H11 N O2' _Chem_comp.Formula_weight 117.146 _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 yes _Chem_comp.Ideal_coordinates_details Corina _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 6RQS _Chem_comp.Processing_site PDBE _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 C(CCN)CC(=O)O SMILES 'OpenEye OEToolkits' 2.0.7 34400 KFB C(CCN)CC(=O)O SMILES_CANONICAL 'OpenEye OEToolkits' 2.0.7 34400 KFB InChI=1S/C5H11NO2/c6-4-2-1-3-5(7)8/h1-4,6H2,(H,7,8) InChI InChI 1.03 34400 KFB JJMDCOVWQOJGCB-UHFFFAOYSA-N InChIKey InChI 1.03 34400 KFB NCCCCC(O)=O SMILES CACTVS 3.385 34400 KFB NCCCCC(O)=O SMILES_CANONICAL CACTVS 3.385 34400 KFB 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 '5-azanylpentanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 2.0.7 34400 KFB 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 CA CA CA C1 . C . . N 0 . . . 1 no no . . . . . . . . . . 0.874 -0.726 -0.012 1 . 34400 KFB CB CB CB C2 . C . . N 0 . . . 1 no no . . . . . . . . . . -0.284 0.274 -0.004 2 . 34400 KFB CG CG CG C3 . C . . N 0 . . . 1 no no . . . . . . . . . . -1.613 -0.484 -0.020 3 . 34400 KFB CD CD CD C4 . C . . N 0 . . . 1 no no . . . . . . . . . . -2.771 0.516 -0.012 4 . 34400 KFB C C C C5 . C . . N 0 . . . 1 no no . . . . . . . . . . 2.183 0.021 0.003 5 . 34400 KFB O O O O1 . O . . N 0 . . . 1 no no . . . . . . . . . . 2.189 1.229 0.018 6 . 34400 KFB O1 O1 O1 O2 . O . . N 0 . . . 1 no yes . . . . . . . . . . 3.342 -0.656 -0.001 7 . 34400 KFB H4 H4 H4 H4 . H . . N 0 . . . 1 no no . . . . . . . . . . 0.809 -1.363 0.870 8 . 34400 KFB H5 H5 H5 H5 . H . . N 0 . . . 1 no no . . . . . . . . . . -0.227 0.889 0.893 9 . 34400 KFB H6 H6 H6 H6 . H . . N 0 . . . 1 no no . . . . . . . . . . -0.219 0.912 -0.886 10 . 34400 KFB H7 H7 H7 H7 . H . . N 0 . . . 1 no no . . . . . . . . . . -1.670 -1.099 -0.918 11 . 34400 KFB H8 H8 H8 H8 . H . . N 0 . . . 1 no no . . . . . . . . . . -1.677 -1.122 0.862 12 . 34400 KFB H9 H9 H9 H9 . H . . N 0 . . . 1 no no . . . . . . . . . . -2.714 1.131 0.886 13 . 34400 KFB H11 H11 H11 H11 . H . . N 0 . . . 1 no no . . . . . . . . . . -2.706 1.153 -0.894 14 . 34400 KFB H12 H12 H12 H12 . H . . N 0 . . . 1 no no . . . . . . . . . . 4.155 -0.133 0.009 15 . 34400 KFB N1 N1 N1 N1 . N . . N 0 . . . 1 no no . . . . . . . . . . -4.047 -0.212 -0.027 16 . 34400 KFB H1 H1 H1 H1 . H . . N 0 . . . 1 no no . . . . . . . . . . 0.817 -1.341 -0.910 17 . 34400 KFB H2 H2 H2 H2 . H . . N 0 . . . 1 no no . . . . . . . . . . -4.103 -0.858 0.746 18 . 34400 KFB H3 H3 H3 H3 . H . . N 0 . . . 1 no no . . . . . . . . . . -4.827 0.427 -0.022 19 . 34400 KFB 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 O C no N 1 . 34400 KFB 2 . SING C CA no N 2 . 34400 KFB 3 . SING CA CB no N 3 . 34400 KFB 4 . SING CB CG no N 4 . 34400 KFB 5 . SING CG CD no N 5 . 34400 KFB 6 . SING C O1 no N 6 . 34400 KFB 7 . SING CA H4 no N 7 . 34400 KFB 8 . SING CB H5 no N 8 . 34400 KFB 9 . SING CB H6 no N 9 . 34400 KFB 10 . SING CG H7 no N 10 . 34400 KFB 11 . SING CG H8 no N 11 . 34400 KFB 12 . SING CD H9 no N 12 . 34400 KFB 13 . SING CD N1 no N 13 . 34400 KFB 14 . SING CD H11 no N 14 . 34400 KFB 15 . SING O1 H12 no N 15 . 34400 KFB 16 . SING CA H1 no N 16 . 34400 KFB 17 . SING N1 H2 no N 17 . 34400 KFB 18 . SING N1 H3 no N 18 . 34400 KFB stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 34400 _Sample.ID 1 _Sample.Name . _Sample.Type liposome _Sample.Sub_type . _Sample.Details '1 mM RW16 peptide, 60 mM [U-100% 2H] DPC, 50 mM sodium phosphate, 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 'RW16 peptide' 'natural abundance' . . 1 $entity_1 . . 1 . . mM . . . . 34400 1 2 DPC '[U-100% 2H]' . . . . . . 60 . . mM . . . . 34400 1 3 'sodium phosphate' 'natural abundance' . . . . . . 50 . . mM . . . . 34400 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 34400 _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' 50 . mM 34400 1 pH 5.5 . pH 34400 1 pressure 1 . atm 34400 1 temperature 310 . K 34400 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 34400 _Software.ID 1 _Software.Type . _Software.Name TopSpin _Software.Version 3.2 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 34400 1 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . collection 34400 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 34400 _Software.ID 2 _Software.Type . _Software.Name NMRPipe _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' . . 34400 2 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . processing 34400 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 34400 _Software.ID 3 _Software.Type . _Software.Name Sparky _Software.Version 3.113 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 34400 3 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'data analysis' 34400 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 34400 _Software.ID 4 _Software.Type . _Software.Name CNS _Software.Version 1.1 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Brunger, Adams, Clore, Gros, Nilges and Read' . . 34400 4 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'structure calculation' 34400 4 stop_ save_ save_software_5 _Software.Sf_category software _Software.Sf_framecode software_5 _Software.Entry_ID 34400 _Software.ID 5 _Software.Type . _Software.Name ARIA _Software.Version 1.2 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID "Linge, O'Donoghue and Nilges" . . 34400 5 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'structure calculation' 34400 5 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 34400 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 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 34400 _NMR_spectrometer_list.ID 1 _NMR_spectrometer_list.Name . loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 NMR_spectrometer_1 Bruker 'AVANCE III' . 800 . . . 34400 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 34400 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34400 1 2 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34400 1 3 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34400 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 34400 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name . _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.000 internal indirect 0.25144953 . . . . . 34400 1 H 1 DSS 'methyl protons' . . . . ppm 0.000 internal direct 1.0 . . . . . 34400 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 34400 _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 0.04 _Assigned_chem_shift_list.Chem_shift_13C_err 0.4 _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-1H NOESY' . . . 34400 1 2 '2D 1H-1H TOCSY' . . . 34400 1 3 '2D 1H-13C HSQC' . . . 34400 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 3 $software_3 . . 34400 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 3 3 ARG H H 1 8.411 0.04 . 1 . . . . A 1 ARG H . 34400 1 2 . 1 1 3 3 ARG HA H 1 3.928 0.04 . 1 . . . . A 1 ARG HA . 34400 1 3 . 1 1 3 3 ARG HB2 H 1 1.619 0.04 . 1 . . . . A 1 ARG HB2 . 34400 1 4 . 1 1 3 3 ARG HB3 H 1 1.619 0.04 . 1 . . . . A 1 ARG HB3 . 34400 1 5 . 1 1 3 3 ARG HG2 H 1 1.508 0.04 . 1 . . . . A 1 ARG HG2 . 34400 1 6 . 1 1 3 3 ARG HG3 H 1 1.508 0.04 . 1 . . . . A 1 ARG HG3 . 34400 1 7 . 1 1 3 3 ARG HD2 H 1 3.065 0.04 . 1 . . . . A 1 ARG HD2 . 34400 1 8 . 1 1 3 3 ARG HD3 H 1 3.065 0.04 . 1 . . . . A 1 ARG HD3 . 34400 1 9 . 1 1 3 3 ARG HE H 1 7.401 0.04 . 1 . . . . A 1 ARG HE . 34400 1 10 . 1 1 4 4 ARG H H 1 8.495 0.04 . 1 . . . . A 2 ARG H . 34400 1 11 . 1 1 4 4 ARG HA H 1 4 0.04 . 1 . . . . A 2 ARG HA . 34400 1 12 . 1 1 4 4 ARG HB2 H 1 1.52 0.04 . 2 . . . . A 2 ARG HB2 . 34400 1 13 . 1 1 4 4 ARG HB3 H 1 1.595 0.04 . 2 . . . . A 2 ARG HB3 . 34400 1 14 . 1 1 4 4 ARG HG2 H 1 1.254 0.04 . 1 . . . . A 2 ARG HG2 . 34400 1 15 . 1 1 4 4 ARG HG3 H 1 1.254 0.04 . 1 . . . . A 2 ARG HG3 . 34400 1 16 . 1 1 4 4 ARG HD2 H 1 2.952 0.04 . 1 . . . . A 2 ARG HD2 . 34400 1 17 . 1 1 4 4 ARG HD3 H 1 2.952 0.04 . 1 . . . . A 2 ARG HD3 . 34400 1 18 . 1 1 4 4 ARG HE H 1 7.236 0.04 . 1 . . . . A 2 ARG HE . 34400 1 19 . 1 1 5 5 TRP H H 1 7.613 0.04 . 1 . . . . A 3 TRP H . 34400 1 20 . 1 1 5 5 TRP HA H 1 4.446 0.04 . 1 . . . . A 3 TRP HA . 34400 1 21 . 1 1 5 5 TRP HB2 H 1 3.259 0.04 . 1 . . . . A 3 TRP HB2 . 34400 1 22 . 1 1 5 5 TRP HB3 H 1 3.259 0.04 . 1 . . . . A 3 TRP HB3 . 34400 1 23 . 1 1 5 5 TRP HD1 H 1 7.061 0.04 . 1 . . . . A 3 TRP HD1 . 34400 1 24 . 1 1 5 5 TRP HE1 H 1 10.451 0.04 . 1 . . . . A 3 TRP HE1 . 34400 1 25 . 1 1 5 5 TRP HE3 H 1 7.338 0.04 . 1 . . . . A 3 TRP HE3 . 34400 1 26 . 1 1 5 5 TRP HZ2 H 1 7.284 0.04 . 1 . . . . A 3 TRP HZ2 . 34400 1 27 . 1 1 5 5 TRP HZ3 H 1 6.639 0.04 . 1 . . . . A 3 TRP HZ3 . 34400 1 28 . 1 1 5 5 TRP HH2 H 1 6.859 0.04 . 1 . . . . A 3 TRP HH2 . 34400 1 29 . 1 1 5 5 TRP CD1 C 13 126.516 0.4 . 1 . . . . A 3 TRP CD1 . 34400 1 30 . 1 1 5 5 TRP CE3 C 13 120.655 0.4 . 1 . . . . A 3 TRP CE3 . 34400 1 31 . 1 1 5 5 TRP CZ2 C 13 114.619 0.4 . 1 . . . . A 3 TRP CZ2 . 34400 1 32 . 1 1 5 5 TRP CZ3 C 13 121.476 0.4 . 1 . . . . A 3 TRP CZ3 . 34400 1 33 . 1 1 5 5 TRP CH2 C 13 123.909 0.4 . 1 . . . . A 3 TRP CH2 . 34400 1 34 . 1 1 6 6 ARG H H 1 7.779 0.04 . 1 . . . . A 4 ARG H . 34400 1 35 . 1 1 6 6 ARG HA H 1 3.768 0.04 . 1 . . . . A 4 ARG HA . 34400 1 36 . 1 1 6 6 ARG HB2 H 1 1.712 0.04 . 2 . . . . A 4 ARG HB2 . 34400 1 37 . 1 1 6 6 ARG HB3 H 1 1.545 0.04 . 2 . . . . A 4 ARG HB3 . 34400 1 38 . 1 1 6 6 ARG HG2 H 1 1.277 0.04 . 1 . . . . A 4 ARG HG2 . 34400 1 39 . 1 1 6 6 ARG HG3 H 1 1.277 0.04 . 1 . . . . A 4 ARG HG3 . 34400 1 40 . 1 1 6 6 ARG HD2 H 1 3.004 0.04 . 1 . . . . A 4 ARG HD2 . 34400 1 41 . 1 1 6 6 ARG HD3 H 1 3.004 0.04 . 1 . . . . A 4 ARG HD3 . 34400 1 42 . 1 1 6 6 ARG HE H 1 7.439 0.04 . 1 . . . . A 4 ARG HE . 34400 1 43 . 1 1 7 7 ARG H H 1 7.839 0.04 . 1 . . . . A 5 ARG H . 34400 1 44 . 1 1 7 7 ARG HA H 1 3.904 0.04 . 1 . . . . A 5 ARG HA . 34400 1 45 . 1 1 7 7 ARG HB2 H 1 1.679 0.04 . 1 . . . . A 5 ARG HB2 . 34400 1 46 . 1 1 7 7 ARG HB3 H 1 1.679 0.04 . 1 . . . . A 5 ARG HB3 . 34400 1 47 . 1 1 7 7 ARG HG2 H 1 1.461 0.04 . 1 . . . . A 5 ARG HG2 . 34400 1 48 . 1 1 7 7 ARG HG3 H 1 1.461 0.04 . 1 . . . . A 5 ARG HG3 . 34400 1 49 . 1 1 7 7 ARG HD2 H 1 2.997 0.04 . 1 . . . . A 5 ARG HD2 . 34400 1 50 . 1 1 7 7 ARG HD3 H 1 2.997 0.04 . 1 . . . . A 5 ARG HD3 . 34400 1 51 . 1 1 8 8 TRP H H 1 7.704 0.04 . 1 . . . . A 6 TRP H . 34400 1 52 . 1 1 8 8 TRP HA H 1 4.251 0.04 . 1 . . . . A 6 TRP HA . 34400 1 53 . 1 1 8 8 TRP HB2 H 1 3.285 0.04 . 1 . . . . A 6 TRP HB2 . 34400 1 54 . 1 1 8 8 TRP HB3 H 1 3.285 0.04 . 1 . . . . A 6 TRP HB3 . 34400 1 55 . 1 1 8 8 TRP HD1 H 1 7.158 0.04 . 1 . . . . A 6 TRP HD1 . 34400 1 56 . 1 1 8 8 TRP HE1 H 1 10.257 0.04 . 1 . . . . A 6 TRP HE1 . 34400 1 57 . 1 1 8 8 TRP HE3 H 1 7.346 0.04 . 1 . . . . A 6 TRP HE3 . 34400 1 58 . 1 1 8 8 TRP HZ2 H 1 7.187 0.04 . 1 . . . . A 6 TRP HZ2 . 34400 1 59 . 1 1 8 8 TRP HZ3 H 1 6.658 0.04 . 1 . . . . A 6 TRP HZ3 . 34400 1 60 . 1 1 8 8 TRP HH2 H 1 6.797 0.04 . 1 . . . . A 6 TRP HH2 . 34400 1 61 . 1 1 8 8 TRP CD1 C 13 126.4 0.4 . 1 . . . . A 6 TRP CD1 . 34400 1 62 . 1 1 8 8 TRP CE3 C 13 120.509 0.4 . 1 . . . . A 6 TRP CE3 . 34400 1 63 . 1 1 8 8 TRP CZ2 C 13 114.424 0.4 . 1 . . . . A 6 TRP CZ2 . 34400 1 64 . 1 1 8 8 TRP CZ3 C 13 121.153 0.4 . 1 . . . . A 6 TRP CZ3 . 34400 1 65 . 1 1 8 8 TRP CH2 C 13 124.022 0.4 . 1 . . . . A 6 TRP CH2 . 34400 1 66 . 1 1 9 9 TRP H H 1 8.132 0.04 . 1 . . . . A 7 TRP H . 34400 1 67 . 1 1 9 9 TRP HA H 1 4.226 0.04 . 1 . . . . A 7 TRP HA . 34400 1 68 . 1 1 9 9 TRP HB2 H 1 3.362 0.04 . 2 . . . . A 7 TRP HB2 . 34400 1 69 . 1 1 9 9 TRP HB3 H 1 3.275 0.04 . 2 . . . . A 7 TRP HB3 . 34400 1 70 . 1 1 9 9 TRP HD1 H 1 7.033 0.04 . 1 . . . . A 7 TRP HD1 . 34400 1 71 . 1 1 9 9 TRP HE1 H 1 9.625 0.04 . 1 . . . . A 7 TRP HE1 . 34400 1 72 . 1 1 9 9 TRP HE3 H 1 7.426 0.04 . 1 . . . . A 7 TRP HE3 . 34400 1 73 . 1 1 9 9 TRP HZ2 H 1 6.94 0.04 . 1 . . . . A 7 TRP HZ2 . 34400 1 74 . 1 1 9 9 TRP HZ3 H 1 6.801 0.04 . 1 . . . . A 7 TRP HZ3 . 34400 1 75 . 1 1 9 9 TRP HH2 H 1 6.953 0.04 . 1 . . . . A 7 TRP HH2 . 34400 1 76 . 1 1 9 9 TRP CD1 C 13 126.896 0.4 . 1 . . . . A 7 TRP CD1 . 34400 1 77 . 1 1 9 9 TRP CE3 C 13 120.285 0.4 . 1 . . . . A 7 TRP CE3 . 34400 1 78 . 1 1 9 9 TRP CZ2 C 13 114.219 0.4 . 1 . . . . A 7 TRP CZ2 . 34400 1 79 . 1 1 9 9 TRP CZ3 C 13 121.622 0.4 . 1 . . . . A 7 TRP CZ3 . 34400 1 80 . 1 1 9 9 TRP CH2 C 13 123.908 0.4 . 1 . . . . A 7 TRP CH2 . 34400 1 81 . 1 1 10 10 ARG H H 1 7.825 0.04 . 1 . . . . A 8 ARG H . 34400 1 82 . 1 1 10 10 ARG HA H 1 3.768 0.04 . 1 . . . . A 8 ARG HA . 34400 1 83 . 1 1 10 10 ARG HB2 H 1 1.566 0.04 . 2 . . . . A 8 ARG HB2 . 34400 1 84 . 1 1 10 10 ARG HB3 H 1 1.686 0.04 . 2 . . . . A 8 ARG HB3 . 34400 1 85 . 1 1 10 10 ARG HG2 H 1 1.389 0.04 . 1 . . . . A 8 ARG HG2 . 34400 1 86 . 1 1 10 10 ARG HG3 H 1 1.389 0.04 . 1 . . . . A 8 ARG HG3 . 34400 1 87 . 1 1 10 10 ARG HD2 H 1 3.011 0.04 . 1 . . . . A 8 ARG HD2 . 34400 1 88 . 1 1 10 10 ARG HD3 H 1 3.011 0.04 . 1 . . . . A 8 ARG HD3 . 34400 1 89 . 1 1 11 11 ARG H H 1 7.554 0.04 . 1 . . . . A 9 ARG H . 34400 1 90 . 1 1 11 11 ARG HA H 1 3.83 0.04 . 1 . . . . A 9 ARG HA . 34400 1 91 . 1 1 11 11 ARG HB2 H 1 1.681 0.04 . 2 . . . . A 9 ARG HB2 . 34400 1 92 . 1 1 11 11 ARG HB3 H 1 1.494 0.04 . 2 . . . . A 9 ARG HB3 . 34400 1 93 . 1 1 11 11 ARG HG2 H 1 1.3 0.04 . 1 . . . . A 9 ARG HG2 . 34400 1 94 . 1 1 11 11 ARG HG3 H 1 1.3 0.04 . 1 . . . . A 9 ARG HG3 . 34400 1 95 . 1 1 11 11 ARG HD2 H 1 2.934 0.04 . 1 . . . . A 9 ARG HD2 . 34400 1 96 . 1 1 11 11 ARG HD3 H 1 2.934 0.04 . 1 . . . . A 9 ARG HD3 . 34400 1 97 . 1 1 12 12 TRP H H 1 7.818 0.04 . 1 . . . . A 10 TRP H . 34400 1 98 . 1 1 12 12 TRP HA H 1 4.122 0.04 . 1 . . . . A 10 TRP HA . 34400 1 99 . 1 1 12 12 TRP HB2 H 1 2.966 0.04 . 2 . . . . A 10 TRP HB2 . 34400 1 100 . 1 1 12 12 TRP HB3 H 1 2.787 0.04 . 2 . . . . A 10 TRP HB3 . 34400 1 101 . 1 1 12 12 TRP HD1 H 1 6.602 0.04 . 1 . . . . A 10 TRP HD1 . 34400 1 102 . 1 1 12 12 TRP HE1 H 1 9.349 0.04 . 1 . . . . A 10 TRP HE1 . 34400 1 103 . 1 1 12 12 TRP HE3 H 1 7.195 0.04 . 1 . . . . A 10 TRP HE3 . 34400 1 104 . 1 1 12 12 TRP HZ2 H 1 7 0.04 . 1 . . . . A 10 TRP HZ2 . 34400 1 105 . 1 1 12 12 TRP HZ3 H 1 6.772 0.04 . 1 . . . . A 10 TRP HZ3 . 34400 1 106 . 1 1 12 12 TRP HH2 H 1 6.769 0.04 . 1 . . . . A 10 TRP HH2 . 34400 1 107 . 1 1 12 12 TRP CD1 C 13 125.998 0.4 . 1 . . . . A 10 TRP CD1 . 34400 1 108 . 1 1 12 12 TRP CE3 C 13 120.216 0.4 . 1 . . . . A 10 TRP CE3 . 34400 1 109 . 1 1 12 12 TRP CZ2 C 13 114.198 0.4 . 1 . . . . A 10 TRP CZ2 . 34400 1 110 . 1 1 12 12 TRP CZ3 C 13 121.71 0.4 . 1 . . . . A 10 TRP CZ3 . 34400 1 111 . 1 1 12 12 TRP CH2 C 13 123.824 0.4 . 1 . . . . A 10 TRP CH2 . 34400 1 112 . 1 1 13 13 TRP H H 1 8.329 0.04 . 1 . . . . A 11 TRP H . 34400 1 113 . 1 1 13 13 TRP HA H 1 4.055 0.04 . 1 . . . . A 11 TRP HA . 34400 1 114 . 1 1 13 13 TRP HB2 H 1 2.939 0.04 . 2 . . . . A 11 TRP HB2 . 34400 1 115 . 1 1 13 13 TRP HB3 H 1 2.752 0.04 . 2 . . . . A 11 TRP HB3 . 34400 1 116 . 1 1 13 13 TRP HD1 H 1 6.831 0.04 . 1 . . . . A 11 TRP HD1 . 34400 1 117 . 1 1 13 13 TRP HE1 H 1 9.757 0.04 . 1 . . . . A 11 TRP HE1 . 34400 1 118 . 1 1 13 13 TRP HE3 H 1 7.36 0.04 . 1 . . . . A 11 TRP HE3 . 34400 1 119 . 1 1 13 13 TRP HZ2 H 1 7.323 0.04 . 1 . . . . A 11 TRP HZ2 . 34400 1 120 . 1 1 13 13 TRP HZ3 H 1 6.82 0.04 . 1 . . . . A 11 TRP HZ3 . 34400 1 121 . 1 1 13 13 TRP HH2 H 1 7.02 0.04 . 1 . . . . A 11 TRP HH2 . 34400 1 122 . 1 1 13 13 TRP CD1 C 13 127.014 0.4 . 1 . . . . A 11 TRP CD1 . 34400 1 123 . 1 1 13 13 TRP CE3 C 13 121.007 0.4 . 1 . . . . A 11 TRP CE3 . 34400 1 124 . 1 1 13 13 TRP CZ2 C 13 114.238 0.4 . 1 . . . . A 11 TRP CZ2 . 34400 1 125 . 1 1 13 13 TRP CZ3 C 13 121.529 0.4 . 1 . . . . A 11 TRP CZ3 . 34400 1 126 . 1 1 13 13 TRP CH2 C 13 123.82 0.4 . 1 . . . . A 11 TRP CH2 . 34400 1 127 . 1 1 14 14 ARG H H 1 7.518 0.04 . 1 . . . . A 12 ARG H . 34400 1 128 . 1 1 14 14 ARG HA H 1 3.655 0.04 . 1 . . . . A 12 ARG HA . 34400 1 129 . 1 1 14 14 ARG HB2 H 1 1.69 0.04 . 2 . . . . A 12 ARG HB2 . 34400 1 130 . 1 1 14 14 ARG HB3 H 1 1.569 0.04 . 2 . . . . A 12 ARG HB3 . 34400 1 131 . 1 1 14 14 ARG HG2 H 1 1.454 0.04 . 1 . . . . A 12 ARG HG2 . 34400 1 132 . 1 1 14 14 ARG HG3 H 1 1.454 0.04 . 1 . . . . A 12 ARG HG3 . 34400 1 133 . 1 1 14 14 ARG HD2 H 1 3.015 0.04 . 1 . . . . A 12 ARG HD2 . 34400 1 134 . 1 1 14 14 ARG HD3 H 1 3.015 0.04 . 1 . . . . A 12 ARG HD3 . 34400 1 135 . 1 1 15 15 ARG H H 1 7.375 0.04 . 1 . . . . A 13 ARG H . 34400 1 136 . 1 1 15 15 ARG HA H 1 3.913 0.04 . 1 . . . . A 13 ARG HA . 34400 1 137 . 1 1 15 15 ARG HB2 H 1 1.691 0.04 . 1 . . . . A 13 ARG HB2 . 34400 1 138 . 1 1 15 15 ARG HB3 H 1 1.691 0.04 . 1 . . . . A 13 ARG HB3 . 34400 1 139 . 1 1 15 15 ARG HG2 H 1 1.424 0.04 . 1 . . . . A 13 ARG HG2 . 34400 1 140 . 1 1 15 15 ARG HG3 H 1 1.424 0.04 . 1 . . . . A 13 ARG HG3 . 34400 1 141 . 1 1 15 15 ARG HD2 H 1 2.903 0.04 . 1 . . . . A 13 ARG HD2 . 34400 1 142 . 1 1 15 15 ARG HD3 H 1 2.903 0.04 . 1 . . . . A 13 ARG HD3 . 34400 1 143 . 1 1 15 15 ARG HE H 1 7.241 0.04 . 1 . . . . A 13 ARG HE . 34400 1 144 . 1 1 16 16 TRP H H 1 7.842 0.04 . 1 . . . . A 14 TRP H . 34400 1 145 . 1 1 16 16 TRP HA H 1 4.129 0.04 . 1 . . . . A 14 TRP HA . 34400 1 146 . 1 1 16 16 TRP HB2 H 1 2.885 0.04 . 2 . . . . A 14 TRP HB2 . 34400 1 147 . 1 1 16 16 TRP HB3 H 1 2.644 0.04 . 2 . . . . A 14 TRP HB3 . 34400 1 148 . 1 1 16 16 TRP HD1 H 1 6.791 0.04 . 1 . . . . A 14 TRP HD1 . 34400 1 149 . 1 1 16 16 TRP HE1 H 1 9.968 0.04 . 1 . . . . A 14 TRP HE1 . 34400 1 150 . 1 1 16 16 TRP HE3 H 1 7.126 0.04 . 1 . . . . A 14 TRP HE3 . 34400 1 151 . 1 1 16 16 TRP HZ2 H 1 7.262 0.04 . 1 . . . . A 14 TRP HZ2 . 34400 1 152 . 1 1 16 16 TRP HZ3 H 1 6.84 0.04 . 1 . . . . A 14 TRP HZ3 . 34400 1 153 . 1 1 16 16 TRP HH2 H 1 6.934 0.04 . 1 . . . . A 14 TRP HH2 . 34400 1 154 . 1 1 16 16 TRP CD1 C 13 126.75 0.4 . 1 . . . . A 14 TRP CD1 . 34400 1 155 . 1 1 16 16 TRP CE3 C 13 120.596 0.4 . 1 . . . . A 14 TRP CE3 . 34400 1 156 . 1 1 16 16 TRP CZ2 C 13 114.179 0.4 . 1 . . . . A 14 TRP CZ2 . 34400 1 157 . 1 1 16 16 TRP CZ3 C 13 121.183 0.4 . 1 . . . . A 14 TRP CZ3 . 34400 1 158 . 1 1 16 16 TRP CH2 C 13 123.615 0.4 . 1 . . . . A 14 TRP CH2 . 34400 1 159 . 1 1 17 17 ARG H H 1 7.727 0.04 . 1 . . . . A 15 ARG H . 34400 1 160 . 1 1 17 17 ARG HA H 1 3.613 0.04 . 1 . . . . A 15 ARG HA . 34400 1 161 . 1 1 17 17 ARG HB2 H 1 1.427 0.04 . 2 . . . . A 15 ARG HB2 . 34400 1 162 . 1 1 17 17 ARG HB3 H 1 1.325 0.04 . 2 . . . . A 15 ARG HB3 . 34400 1 163 . 1 1 17 17 ARG HG2 H 1 1.08 0.04 . 1 . . . . A 15 ARG HG2 . 34400 1 164 . 1 1 17 17 ARG HG3 H 1 1.08 0.04 . 1 . . . . A 15 ARG HG3 . 34400 1 165 . 1 1 17 17 ARG HD2 H 1 2.661 0.04 . 1 . . . . A 15 ARG HD2 . 34400 1 166 . 1 1 17 17 ARG HD3 H 1 2.661 0.04 . 1 . . . . A 15 ARG HD3 . 34400 1 167 . 1 1 17 17 ARG HE H 1 7.122 0.04 . 1 . . . . A 15 ARG HE . 34400 1 168 . 1 1 18 18 ARG H H 1 7.528 0.04 . 1 . . . . A 16 ARG H . 34400 1 169 . 1 1 18 18 ARG HA H 1 3.98 0.04 . 1 . . . . A 16 ARG HA . 34400 1 170 . 1 1 18 18 ARG HB2 H 1 1.68 0.04 . 1 . . . . A 16 ARG HB2 . 34400 1 171 . 1 1 18 18 ARG HB3 H 1 1.68 0.04 . 1 . . . . A 16 ARG HB3 . 34400 1 172 . 1 1 18 18 ARG HG2 H 1 1.517 0.04 . 1 . . . . A 16 ARG HG2 . 34400 1 173 . 1 1 18 18 ARG HG3 H 1 1.517 0.04 . 1 . . . . A 16 ARG HG3 . 34400 1 174 . 1 1 18 18 ARG HD2 H 1 3.034 0.04 . 1 . . . . A 16 ARG HD2 . 34400 1 175 . 1 1 18 18 ARG HD3 H 1 3.034 0.04 . 1 . . . . A 16 ARG HD3 . 34400 1 176 . 1 1 18 18 ARG HE H 1 7.161 0.04 . 1 . . . . A 16 ARG HE . 34400 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 34400 _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 1 _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 ; Assignment w1 w2 Volume Data Height R15HG%-W11HD1 1.064 6.844 9272712 R15HG%-W11HE3 1.071 7.342 7430864 R15HG%-W14HE1 1.072 10.009 3456407 R15HG%-HD% 1.073 2.659 73141056 R15HG%-HE 1.074 7.115 26788904 R15HG%-? 1.074 7.015 3850347 R15HG%-HN 1.076 7.723 38513624 R15HG%-HA 1.076 3.628 28698842 R15HG%-? 1.081 6.812 13488968 R2HG%-HE 1.235 7.238 5821605 R2HG%-HA 1.250 3.999 38487136 R2HG%-HN 1.255 8.489 6.02e+08 ga 35240188 ?-? 1.257 2.197 6.29e+08 ga 40184320 ?-W3HD1 1.258 7.071 28610812 R4HG%-HA 1.263 3.763 4.10e+08 ga 45613348 ?-? 1.263 2.946 104622648 R2HG%-W3HN 1.267 7.627 3.31e+08 ga 14907696 ?-? 1.267 2.873 28334910 ?-? 1.269 6.850 8839732 ?-? 1.269 6.626 8443101 ?-? 1.270 3.927 9661189 ?-? 1.274 10.477 10497185 ?-? 1.275 2.969 60183120 ?-? 1.276 7.549 33026428 R4HG%-HE 1.276 7.437 2.64e+08 ga 11416017 R15HB1-HD% 1.285 2.658 15590032 R4HG%-HN 1.286 7.759 20714762 ?-? 1.286 3.024 40144048 ?-? 1.287 7.338 13509697 ?-R1HN 1.288 8.399 7580130 R15HB1-HN 1.289 7.724 54881692 R15HB1-HA 1.293 3.629 33232890 R15HB1-HE 1.296 7.112 5843821 R9HG%-HA 1.299 3.827 18054288 ?-? 1.301 7.818 9868184 ?-? 1.309 2.923 67922136 ?-W3HD1 1.354 7.068 16409071 ?-? 1.373 2.194 1.38e+09 ga 55202368 R8HG%-HA 1.390 3.757 35424928 ?-? 1.392 2.840 33182828 ?-W7HD1 1.400 7.039 11688822 ?-? 1.401 7.424 6.81e+07 ga 4661778 R13HG%-HE 1.405 7.241 8642803 ?-R1HN 1.406 8.398 10896514 R13HG%-HN 1.419 7.357 27711124 ?-? 1.419 7.157 4088048 R15HB2-HA 1.422 3.626 50735336 R15HB2-HD% 1.423 2.658 17804458 ?-? 1.423 7.823 22593514 R15HB2-HN 1.424 7.722 32623052 R13HG%-HA 1.425 3.900 62484232 R15HB2-HE 1.439 7.110 11182969 R12HG%-HA 1.446 3.651 25104362 ?-? 1.448 6.845 16209763 ?-? 1.451 7.502 4942485 R5HG%-HN 1.463 7.825 20956516 ?-? 1.464 3.011 144459568 ?-? 1.471 2.926 55073312 R16HG%-HA 1.480 3.971 25190346 ?-? 1.483 3.036 92378120 R9HB1-HA 1.490 3.826 18980566 ?-? 1.491 10.260 5902057 ?-? 1.494 7.548 41602372 R1HG%-HN 1.500 8.399 27407394 R16HG%-HN 1.504 7.529 14537455 ?-? 1.514 7.160 8668984 R2HB2-HN 1.534 8.488 47050912 ?-? 1.540 3.999 62726404 R4HB1-HE 1.544 7.428 1.28e+08 ga 7973940 ?-W7HD1 1.549 7.040 14270733 ?-? 1.559 6.845 14812297 R4HB1-HA 1.561 3.760 1.22e+09 ga 75984928 R12HB1-HA 1.563 3.645 12054497 R4HB1-HN 1.563 7.760 37885912 R2HB%-W3HN 1.565 7.626 5.94e+08 ga 22067414 ?-? 1.565 1.250 42512816 ?-? 1.567 3.038 141148608 ?-? 1.568 7.501 8160344 ?-? 1.575 7.819 33926720 ?-? 1.579 1.237 40528292 ?-W3HD1 1.583 7.070 24082488 ?-? 1.584 10.477 13827482 ?-? 1.585 3.928 130896520 ?-? 1.587 3.997 64490968 ?-? 1.589 2.955 46981996 R2HB1-HN 1.602 8.488 62771656 R1HB%-HN 1.602 8.401 97923392 ?-? 1.622 10.259 6067863 R16HB%-HN 1.654 7.529 39995264 R16HB%-HA 1.663 3.973 49573252 ?-? 1.676 2.835 6.59e+08 ga 22514852 ?-? 1.677 7.201 7324088 R5HB%-W6HN 1.679 7.700 8.99e+08 ga 38480388 R5HB%-HN 1.681 7.822 115684160 ?-? 1.682 2.921 50698316 R13HB%-HE 1.682 7.239 6874146 R13HB%-W10HA 1.683 4.121 11709303 ?-? 1.684 6.804 6114577 R13HB%-HN 1.687 7.357 115386728 R9HB2-HN 1.691 7.547 109025576 R13HB%-HA 1.691 3.900 180872544 ?-? 1.691 7.157 15105559 ?-W7HD1 1.692 7.040 11683841 ?-? 1.693 3.014 120159816 R9HB2-HA 1.696 3.826 65019120 ?-? 1.697 6.845 12594640 R12HB%-HA 1.698 3.649 49209440 ?-? 1.698 1.251 26575482 ?-? 1.698 3.032 92003336 ?-? 1.698 6.619 8635628 R4HB2-HA 1.701 3.758 3.02e+09 ga 137695696 ?-? 1.702 1.288 54996772 ?-? 1.704 7.800 92644808 R12HB%-HN 1.708 7.500 34811812 R4HB2-HN 1.713 7.762 25915216 R4HB2-HE 1.714 7.429 2.01e+08 ga 8276064 ?-? 2.087 7.553 58143704 ?-? 2.104 6.521 -2727 ?-W3HE1 2.186 10.478 3917653 ?-? 2.191 1.372 34604416 ?-W3HN 2.192 7.629 3523577 ?-R1HA 2.193 3.927 11039789 ?-? 2.195 1.278 26373086 ?-W3HD1 2.199 7.070 2.38e+08 ga 15853770 ?-? 2.199 1.251 23335294 ?-R1HN 2.200 8.399 137014368 ?-R2HN 2.200 8.489 1.25e+08 ga 7298365 ?-? 2.208 1.404 30759928 R15HD%-? 2.654 7.017 9912056 W14HB1-HE1 2.655 10.006 3721353 W14HB1-HE3 2.661 7.125 41370064 R15HD%-HA 2.661 3.628 27585054 ?-? 2.662 1.070 64067560 R15HD%-HN 2.665 7.723 22380198 R15HD%-HE 2.665 7.107 22807434 W14HB1-HA 2.667 4.151 22429924 W14HB1-? 2.667 6.614 12804897 W14HB1-HN 2.669 7.832 7.76e+08 ga 34820120 ?-? 2.670 7.349 19978148 ?-? 2.670 2.894 97412120 W14HB1-HD1 2.673 6.813 33037806 ?-? 2.678 6.841 16248124 W11HB1-R12HN 2.764 7.498 7000520 W11HB1-HA 2.769 4.066 8.76e+08 ga 36870300 W11HB1-HD1 2.770 6.844 30353662 W11HB1-HE3 2.770 7.355 30525528 W11HB1-R8HA 2.775 3.755 14547622 W11HB1-HN 2.780 8.314 4.75e+08 ga 15371869 ?-W7HD1 2.789 7.040 4491722 ?-? 2.797 7.423 6437473 W10HB1-HN 2.817 7.804 6.88e+08 ga 37102080 W10HB1-? 2.821 6.784 8319751 W10HB1-HE3 2.829 7.197 28491700 W10HB1-HD1 2.832 6.621 23971850 W10HB1-HA 2.838 4.120 31135516 ?-? 2.853 1.418 25704350 R13HD%-HN 2.859 7.355 20411934 R13HD%-HE 2.860 7.242 16607328 W14HB2-HE3 2.886 7.129 34129972 W14HB2-HN 2.895 7.830 9.07e+08 ga 37673364 W14HB2-HD1 2.899 6.812 27897602 W14HB2-R15HN 2.903 7.723 29577960 W14HB2-HE1 2.904 10.013 4123126 ?-? 2.905 1.356 34441304 W14HB2-HA 2.908 4.148 25701736 ?-? 2.912 7.551 39794400 ?-? 2.923 1.719 29961674 ?-? 2.932 10.478 7776810 W11HB2-HE3 2.934 7.350 41118808 W11HB2-HA 2.934 4.066 1.39e+09 ga 44953836 R9HD%-HA 2.937 3.828 12213388 W11HB2-HD1 2.941 6.843 50936596 R2HD%-HA 2.944 4.000 23945944 R2HD%-HE 2.945 7.233 31016212 ?-? 2.947 2.770 76562840 ?-? 2.949 1.275 81285840 W11HB2-HN 2.956 8.314 4.99e+08 ga 15922146 ?-? 2.957 1.647 34272360 ?-? 2.964 1.503 55054052 ?-? 2.964 3.900 35184944 ?-? 2.971 1.249 65694248 R2HD%-HN 2.973 8.488 6378372 R12HD%-HN 2.975 7.502 9487753 W10HB2-? 2.977 6.789 17525914 W10HB2-HD1 2.981 6.620 22900206 W10HB2-HA 2.981 4.117 36248936 W10HB2-HE3 2.982 7.197 36926100 ?-? 2.985 10.260 6650170 R16HD%-HA 2.985 3.973 20064956 ?-? 2.986 6.746 4080095 W10HB2-HN 2.997 7.807 1.07e+09 ga 43846296 R4HD%-HA 2.998 3.760 47360436 ?-? 3.005 1.400 73944704 ?-W7HD1 3.005 7.041 9384173 ?-? 3.005 6.939 8754110 R16HD%-HE 3.005 7.127 13007676 R5HD%-? 3.005 7.702 5623128 ?-? 3.006 9.632 2678201 R4HD%-HE 3.006 7.444 25571724 ?-? 3.010 7.420 22325186 ?-? 3.013 1.697 96956968 ?-? 3.015 1.479 100146272 R16HD%-HN 3.022 7.529 4776104 R1HD%-HN 3.034 8.399 7504801 ?-? 3.034 1.573 107015472 ?-? 3.035 10.477 8429331 ?-? 3.039 7.742 3400796 R12HD%-HA 3.039 3.644 9072058 R1HD%-HE 3.039 7.376 12736241 W3HB%-HE1 3.251 10.476 7368102 W3HB%-HD1 3.251 7.071 9.66e+08 ga 65931624 W3HB%-R2HN 3.251 8.490 3103283 W3HB%-HN 3.253 7.627 1.28e+09 ga 77873752 W3HB%-R4HN 3.257 7.761 21432822 W3HB%-HE3 3.261 7.336 155706064 W7HB1-HA 3.261 4.235 18753102 W7HB1-HE1 3.266 9.633 3381799 W6HB%-W7HN 3.269 8.103 7.41e+08 ga 35626376 W6HB%-HE1 3.271 10.259 7161230 W7HB1-R4HA 3.274 3.761 29211656 W7HB1-HE3 3.275 7.421 4.75e+08 ga 30287480 W7HB1-HD1 3.276 7.041 5.96e+08 ga 46642872 W6HB%-HD1 3.276 7.157 1.04e+09 ga 71401720 W6HB%-HN 3.277 7.699 105661320 ?-? 3.278 7.823 12629522 ?-? 3.278 6.632 10712350 W6HB%-HE3 3.281 7.336 163666880 W7HB1-HN 3.281 8.099 35500796 W7HB1-R8HN 3.281 7.801 21160482 W6HB%-HA 3.284 4.254 26798206 ?-? 3.291 6.786 9943982 W7HB2-R4HA 3.322 3.758 23236888 W7HB2-HA 3.349 4.237 16661228 W7HB2-HN 3.363 8.103 7.02e+08 ga 22586294 W7HB2-R8HN 3.370 7.800 13053311 W7HB2-HD1 3.377 7.041 4.77e+08 ga 30362030 W7HB2-HE3 3.379 7.421 5.82e+08 ga 33641412 ?-? 3.380 7.335 22249194 R15HA-R16HN 3.628 7.537 29155868 R15HA-HN 3.631 7.723 50324652 R15HA-HD% 3.631 2.658 28236726 ?-? 3.631 1.290 31286790 R15HA-HE 3.632 7.122 10774504 ?-? 3.633 1.071 31752712 ?-? 3.635 1.417 41300792 ?-? 3.649 7.355 20665970 ?-? 3.650 1.697 47273648 ?-? 3.655 6.843 13390220 R12HA-HN 3.656 7.500 13304882 ?-? 3.757 2.771 8937852 R4HA-HN 3.758 7.762 21790774 ?-? 3.758 1.408 18398838 ?-W7HE1 3.759 9.635 3571277 R4HA-W7HB2 3.759 3.285 14940100 ?-W7HD1 3.761 7.041 5.58e+08 ga 39876096 R4HA-W7HB2 3.762 3.377 11753776 ?-W7HE3 3.762 7.422 2.73e+08 ga 14575342 R8HA-W11HN 3.765 8.309 6.24e+07 ga 3034621 R4HA-R5HN 3.765 7.823 30163596 ?-? 3.765 1.251 16541772 R4HA-W7HN 3.766 8.105 1.38e+08 ga 5190818 ?-? 3.766 1.560 32177746 ?-? 3.767 7.337 18372712 ?-? 3.768 6.843 15263131 R8HA-HN 3.770 7.807 36894512 ?-? 3.775 1.664 30938780 ?-? 3.776 1.708 69670088 ?-? 3.790 1.293 21107650 R9HA-HN 3.829 7.554 35554320 ?-? 3.894 1.651 75629608 ?-? 3.896 1.704 88275232 R5HA-W6HN 3.901 7.700 3.67e+08 ga 17948246 ?-? 3.901 1.404 27011496 ?-? 3.901 2.838 11205786 ?-? 3.903 1.374 22630832 R5HA-HN 3.904 7.823 44752988 R13HA-HN 3.918 7.359 38216676 R1HA-HN 3.931 8.399 5.82e+08 ga 50442356 R1HA%-? 3.934 2.196 2.02e+08 ga 8574915 R1HA-R2HN 3.938 8.490 54427764 R1HA-W3HE1 3.938 10.479 4006068 ?-? 3.940 1.581 89312104 R1HA-R4HN 3.942 7.757 7026890 ?-? 3.952 1.688 52701604 ?-? 3.953 1.496 54474304 ?-? 3.962 1.594 89903016 R16HA-HN 3.966 7.539 31672122 ?-? 3.967 6.971 8989177 ?-? 3.972 7.107 9876891 ?-? 3.978 1.507 51014924 ?-W3HD1 3.979 7.071 7572786 ?-? 3.991 1.268 18733998 R2HA-W3HN 3.995 7.627 6.23e+08 ga 32398716 R2HA-HN 4.000 8.490 37184736 W11HA-HD1 4.070 6.846 18321642 W11HA-R12HN 4.071 7.500 6894814 ?-? 4.073 2.772 26800914 W11HA-HE3 4.075 7.355 65292072 W11HA-HN 4.079 8.313 2.50e+08 ga 8532818 W10HA-HE3 4.111 7.197 31733960 W10HA-HE1 4.115 9.366 1780113 ?-? 4.117 1.652 12837478 W10HA-HN 4.119 7.805 27018252 ?-? 4.119 2.828 31085626 ?-? 4.120 1.705 16940848 W10HA-HD1 4.126 6.620 21391056 W14HA-HE1 4.127 10.012 3228913 W14HA-HB2 4.135 2.902 25249906 W14HA-HE3 4.144 7.128 25175320 W14HA-R15HN 4.148 7.723 32597540 W14HA-HB1 4.148 2.669 29724558 W14HA-HN 4.153 7.832 29367462 W14HA-HD1 4.153 6.816 40150884 ?-W10HE1 4.238 9.369 2235431 W6HA-W7HB2 4.238 3.376 29488218 W7HA-HD1 4.238 7.041 2.06e+08 ga 12644897 W7HA-HE3 4.239 7.421 39776188 ?-? 4.244 7.805 18916568 W7HA-HN 4.250 8.102 3.76e+08 ga 17158280 W6HA-HE3 4.256 7.339 39302888 W6HA-R9HN 4.257 7.549 12497389 W6HA-HB% 4.260 3.281 71624920 W6HA-HE1 4.262 10.259 4590718 W6HA-HD1 4.267 7.157 6.87e+08 ga 53084728 W6HA-HN 4.268 7.699 39011324 W3HA-HB% 4.440 3.251 66363564 W3HA-W6HN 4.442 7.699 1.87e+08 ga 10557126 W3HA-W6HE1 4.442 10.263 2868693 W3HA-HD1 4.443 7.071 5.03e+08 ga 39942928 W3HA-HN 4.444 7.626 5.12e+08 ga 27702004 W3HA-HE1 4.444 10.476 3842400 W3HA-HE3 4.445 7.337 48063440 W3HA-R4HN 4.447 7.759 2.26e+08 ga 10153212 ?-? 4.448 7.156 15099713 W10HD1-R15HD% 6.616 2.658 13769223 W10HD1-HN 6.625 7.807 1.78e+08 ga 8811958 W10HD1-HA 6.625 4.121 10451502 W10HD1-HE1 6.627 9.371 39654248 ?-? 6.627 2.920 16454846 ?-? 6.627 2.833 17694564 ?-? 6.628 3.000 13913893 ?-? 6.630 1.424 4332464 W6HZ3-HE1 6.635 10.260 4634632 ?-? 6.637 1.706 5901576 ?-? 6.638 1.643 4251614 ?-? 6.639 3.286 6125736 ?-? 6.643 3.262 4730982 W3HZ3-HE3 6.646 7.338 158530672 ?-? 6.653 1.629 4958573 W10HH2-HE1 6.732 9.370 4722208 ?-? 6.751 7.014 59126280 W10HZ3-HE3 6.778 7.177 100427904 W6HH2-HE1 6.778 10.261 3917873 W6HH2-HZ2 6.785 7.196 135844656 ?-? 6.790 3.253 3456979 W7HZ3-HE3 6.793 7.420 106215424 ?-? 6.793 3.285 4714533 ?-? 6.797 3.035 13044277 ?-? 6.798 3.377 3104572 W14HD1-R15HN 6.804 7.723 7624383 W14HD1-HA 6.811 4.150 11211094 W14HD1-HE1 6.812 10.009 83151320 W14HD1-HN 6.816 7.830 6486402 ?-? 6.818 1.702 4537168 W7HZ3-HZ2 6.819 6.934 194549456 ?-? 6.819 2.897 11597164 ?-? 6.827 2.940 19716606 W14HZ3-R15HA 6.828 3.628 6413904 W11HD1-HA 6.832 4.067 13243223 ?-? 6.835 3.757 10231632 ?-? 6.836 2.662 14921211 W11HD1-HN 6.838 8.319 2513551 W11HZ3-HE3 6.839 7.356 106903360 W14HZ3-HE3 6.839 7.129 70599752 ?-? 6.841 3.033 14283261 ?-? 6.841 2.772 12693971 ?-? 6.841 2.670 13263922 W11HZ3-R12HA 6.841 3.648 5822958 W11HD1-HE1 6.844 9.831 23785116 ?-? 6.846 7.014 88012864 ?-? 6.846 1.072 8525518 W3HH2-HE1 6.848 10.477 5225048 W3HH2-HZ2 6.853 7.295 127544744 ?-? 6.860 6.626 79825176 W14HH2-HZ2 6.921 7.269 77097568 W7HZ2-HE1 6.955 9.636 23191014 ?-? 6.978 3.970 10322853 W10HZ2-HE1 7.011 9.370 14609933 ?-? 7.018 6.748 58712584 W11HH2-HZ2 7.023 7.341 137557296 W7HD1-HE1 7.041 9.633 58674400 ?-? 7.041 3.760 24181544 W7HD1-HB2 7.046 3.376 12096271 ?-? 7.046 1.524 4880677 W7HD1-HN 7.047 8.103 1.08e+08 ga 4692278 ?-? 7.047 7.804 4990471 W7HD1-HB1 7.064 3.277 19665018 W3HD1-HE1 7.068 10.477 123264224 ?-? 7.070 2.194 1.41e+08 ga 6094904 W3HD1-HN 7.071 7.627 4.33e+08 ga 27623084 W3HD1-HD1 7.071 7.070 1642825344 W3HD1-HB% 7.071 3.252 27369512 ?-? 7.074 1.409 6778288 ?-? 7.075 1.264 7284621 ?-? 7.084 1.277 7678061 ?-? 7.090 1.597 8313803 ?-? 7.091 1.503 5214114 ?-? 7.098 7.537 10518074 ?-? 7.106 1.413 6551904 ?-? 7.112 3.970 16428903 R15HE-HD% 7.117 2.663 19868324 ?-? 7.119 1.070 12607370 W14HE3-R15HA 7.124 3.627 7077348 ?-? 7.125 6.971 434807072 W14HE3-HA 7.126 4.152 9994104 ?-? 7.132 1.685 5822696 ?-? 7.138 2.900 12693621 W6HD1-HN 7.153 7.705 2.75e+09 ga 13474417 W14HE3-W11HA 7.154 4.067 8840142 W6HD1-HE1 7.162 10.261 143518912 W6HD1-HA 7.163 4.273 5200912 W6HD1-HB% 7.163 3.279 20270418 W6HZ2-HE1 7.166 10.264 140469408 ?-? 7.170 4.249 6140204 ?-? 7.174 2.996 14996098 ?-? 7.178 1.705 5869288 ?-? 7.193 6.782 175533776 W10HE3-W11HA 7.195 4.066 8805734 W10HE3-HA 7.196 4.121 10736466 ?-? 7.196 1.650 4322966 ?-? 7.207 2.957 14028546 ?-? 7.208 1.427 4215532 ?-? 7.211 2.833 15862611 ?-? 7.219 2.935 15352606 W14HZ2-HE1 7.263 10.009 25804418 W14HZ2-HH2 7.265 6.928 84521344 W3HZ2-HE1 7.289 10.477 41772684 ?-? 7.297 6.854 167554624 ?-? 7.328 6.630 105068728 W11HZ2-HH2 7.333 7.016 128111280 W3HE3-HB% 7.334 3.249 40314604 ?-? 7.336 6.859 152553968 W11HZ2-HE1 7.338 9.830 9285733 W6HE3-HB% 7.338 3.267 46718256 ?-? 7.342 2.661 8883068 ?-? 7.343 8.101 5267147 W11HE3-HA 7.351 4.067 35483672 ?-R9HA 7.355 3.827 3749078 ?-? 7.358 2.929 16299864 ?-? 7.358 2.772 12345035 R13HN-HA 7.359 3.903 40921764 ?-? 7.361 1.650 33514374 ?-? 7.361 1.425 13901795 ?-? 7.361 1.360 9336169 ?-? 7.362 7.830 28702240 ?-? 7.362 1.569 8165370 ?-? 7.363 1.289 4321174 W11HE3-R12HA 7.364 3.644 11234593 ?-? 7.365 1.702 48755052 R13HN-W10HA 7.374 4.120 8038388 ?-? 7.382 3.762 6.90e+08 ga 15359472 ?-? 7.394 4.240 9342252 ?-? 7.397 3.034 14462423 W7HE3-HB1 7.404 3.289 20183876 W7HE3-HB2 7.408 3.376 14658819 ?-? 7.411 8.103 3973868 ?-? 7.411 6.794 108290464 ?-? 7.424 2.986 13408179 ?-? 7.443 3.028 14570559 R12HN-HA 7.500 3.656 15208678 ?-? 7.501 2.773 9370522 R12HN-W11HA 7.504 4.066 12686335 R12HN-W11HN 7.505 8.312 7604344 ?-? 7.520 7.113 10693166 R16HN-R15HA 7.523 3.628 29859492 ?-? 7.525 3.901 12802696 ?-? 7.527 1.074 5266046 ?-? 7.534 7.723 30966838 ?-? 7.534 1.660 28438246 ?-? 7.539 2.928 26623102 ?-? 7.540 1.472 17834486 ?-? 7.543 1.609 29104794 R16HN-HA 7.545 3.972 36081716 R9HN-HA 7.546 3.827 30755572 ?-? 7.548 1.710 48193320 ?-? 7.549 1.405 12547665 W3HN-R4HN 7.551 7.803 45198400 ?-? 7.551 1.359 4710330 ?-? 7.552 1.498 25845088 ?-? 7.554 2.874 17079818 ?-? 7.554 2.087 60542768 ?-? 7.554 1.287 18883354 R9HN-R8HA 7.560 3.759 3.99e+08 ga 19718338 ?-? 7.575 1.253 10802940 ?-? 7.601 2.199 9.57e+07 ga 3184726 W3HN-R4HN 7.619 7.762 17922516 W3HN-HE1 7.624 10.478 4111226 W3HN-R2HN 7.624 8.489 22283370 W3HN-R2HA 7.626 3.996 28483240 ?-? 7.629 1.508 10329670 W3HN-HD1 7.631 7.071 52305792 W3HN-HB% 7.639 3.251 48350588 W6HN-HB% 7.695 3.274 56615416 ?-? 7.697 7.155 17430908 W6HN-R5HN 7.701 7.823 34283268 W6HN-W7HN 7.702 8.099 2.54e+08 ga 15086500 W6HN-R5HA 7.714 3.897 22633918 R4HN-HA 7.714 3.759 30871490 R15HN-HA 7.720 3.629 31947080 W6HN-HA 7.721 4.256 7790858 ?-? 7.723 1.071 27292516 ?-? 7.724 1.705 31109636 R15HN-W14HA 7.728 4.151 14716869 R15HN-R12HA 7.729 3.650 12409595 ?-? 7.730 1.412 22290326 ?-? 7.730 1.292 33513698 ?-? 7.731 1.661 19204652 R15HN-W11HA 7.736 4.068 5203905 ?-? 7.737 2.897 17806422 R4HN-W3HB% 7.738 3.248 30558314 ?-? 7.744 2.668 14436984 ?-? 7.752 3.998 9917847 ?-? 7.758 1.249 11858592 ?-? 7.777 1.563 33728352 ?-? 7.786 1.404 19129308 R8HN-W7HN 7.789 8.103 5.47e+08 ga 13401936 ?-? 7.793 3.999 10391345 R8HN-HA 7.794 3.759 80211496 R4HN-W3HN 7.796 7.626 17013074 R8HN-W7HB2 7.796 3.375 13607073 R8HN-W7HB1 7.799 3.278 21349516 ?-? 7.800 6.621 14658954 R8HN-W7HA 7.803 4.237 8206236 ?-? 7.803 7.548 51260808 ?-? 7.804 2.991 33749404 W10HN-R9HA 7.806 3.826 11642056 W10HN-W11HN 7.808 8.312 9151236 ?-? 7.808 1.707 83242792 W10HN-HA 7.809 4.119 16182810 ?-? 7.809 1.494 16205454 ?-? 7.810 2.828 26688980 ?-? 7.813 1.660 54395368 ?-? 7.813 1.293 16449621 ?-? 7.813 7.038 15005356 W14HN-W11HA 7.820 4.066 7966948 ?-? 7.820 7.354 37681272 W14HN-HA 7.823 4.153 14249080 R5HN-HA 7.823 3.897 58962280 R5HN-W6HN 7.830 7.699 32911188 ?-? 7.830 3.903 52470388 W14HN-HB2 7.830 2.897 30667188 W14HN-HB1 7.830 2.671 28392972 R5HN-R4HA 7.844 3.758 29023572 ?-? 8.098 3.282 37349436 W7HN-HD1 8.099 7.039 17782552 ?-? 8.100 3.761 2.39e+08 ga 11069394 W7HN-W6HN 8.100 7.699 30332556 W7HN-HB2 8.101 3.377 24838446 W7HN-HA 8.101 4.240 6237694 ?-? 8.106 7.337 23249040 W7HN-R8HN 8.116 7.800 15467108 W11HN-HD1 8.303 6.844 6735475 W11HN-W10HA 8.309 4.122 3072432 ?-? 8.310 2.826 7481015 ?-? 8.310 7.199 11611956 W11HN-HA 8.313 4.067 16365480 ?-? 8.315 2.771 20801578 ?-? 8.316 3.757 1.88e+08 ga 8346118 ?-? 8.317 2.935 18910604 ?-W10HN 8.321 7.805 20167518 W11HN-R12HN 8.321 7.500 7133444 ?-? 8.324 7.356 6255778 R1HN-HN 8.398 8.398 802449408 R1HN-? 8.399 2.197 1.88e+09 ga 109068080 ?-? 8.399 1.619 28122814 ?-? 8.400 1.580 60842488 R1HN-HA 8.407 3.929 45468112 ?-? 8.410 1.492 18151404 ?-? 8.472 1.588 34321248 ?-? 8.474 1.239 11598045 R2HN-R1HA 8.480 3.929 46044004 R2HN-HA 8.486 3.999 31195642 ?-? 8.486 1.261 12100674 R2HN-W3HN 8.487 7.626 4.02e+08 ga 21180268 R2HN-HN 8.488 8.488 403235808 ?-? 8.488 1.511 18373504 W10HE1-HD1 9.370 6.621 9.48e+08 ga 58464540 W10HE1-HZ2 9.371 7.011 5.64e+08 ga 36047016 W10HE1-HE1 9.372 9.371 279514656 W7HE1-HE1 9.632 9.633 374821120 W7HE1-HZ2 9.634 6.941 6.37e+08 ga 45527344 W7HE1-HD1 9.635 7.041 1.32e+09 ga 103219280 W7HE1-? 9.644 3.762 4799440 W11HE1-HD1 9.825 6.843 1.59e+09 ga 89423056 W11HE1-HZ2 9.825 7.340 7.78e+08 ga 42229488 W11HE1-HE1 9.827 9.830 113959928 W14HE1-HE1 10.007 10.009 662767232 W14HE1-HD1 10.009 6.812 1.30e+09 ga 128095496 W14HE1-HZ2 10.009 7.266 6.20e+08 ga 49112064 W6HE1-HE1 10.259 10.261 792328128 W6HE1-HD1 10.261 7.157 1.52e+09 ga 161199440 W6HE1-HZ2 10.265 7.174 6.70e+08 ga 76458448 W3HE1-HE1 10.474 10.477 930975872 W3HE1-HD1 10.477 7.071 1.64e+09 ga 154475184 ?-? 10.477 1.575 3749828 W3HE1-HZ2 10.478 7.292 7.91e+08 ga 65020796 ; 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 2 . 11160.714 Hz . . . 4.73 . 2 34400 1 2 . . H 1 H 1 . 11160.714 Hz . . . 4.73 . 1 34400 1 stop_ save_