data_34166 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 34166 _Entry.Title ; Ligand-Based NMR Study of C-X-C Chemokine Receptor Type 4 (CXCR4)-Ligand Interactions in Living Cancer Cells ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2017-07-27 _Entry.Accession_date 2017-07-27 _Entry.Last_release_date 2018-05-29 _Entry.Original_release_date 2018-05-29 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.0.16 _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' 34166 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. . . . 34166 2 A. Carotenuto A. . . . 34166 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID CXCR4 . 34166 'IN-CELL NMR' . 34166 'PEPTIDE BINDING PROTEIN' . 34166 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 34166 spectral_peak_list 1 34166 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 44 34166 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 . . 2018-06-01 . original BMRB . 34166 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 5OLF . 34166 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 34166 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI 10.1021/acs.jmedchem.7b01830 _Citation.PubMed_ID 29522685 _Citation.Full_citation . _Citation.Title ; Ligand-Based NMR Study of C-X-C Chemokine Receptor Type 4 (CXCR4)-Ligand Interactions on Living Cancer Cells. ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Med. Chem.' _Citation.Journal_name_full . _Citation.Journal_volume 61 _Citation.Journal_issue 7 _Citation.Journal_ASTM JMCMAR _Citation.Journal_ISSN 1520-4804 _Citation.Journal_CSD 0151 _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 2910 _Citation.Page_last 2923 _Citation.Year 2018 _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 D. Brancaccio D. . . . 34166 1 2 D. Diana D. . . . 34166 1 3 S. 'Di Maro' S. . . . 34166 1 4 F. 'Di Leva' F. S. . . 34166 1 5 S. Tomassi S. . . . 34166 1 6 R. Fattorusso R. . . . 34166 1 7 L. Russo L. . . . 34166 1 8 S. Scala S. . . . 34166 1 9 A. Trotta A. M. . . 34166 1 10 L. Portella L. . . . 34166 1 11 E. Novellino E. . . . 34166 1 12 L. Marinelli L. . . . 34166 1 13 A. Carotenuto A. . . . 34166 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 34166 _Assembly.ID 1 _Assembly.Name ACE-ARG-ALA-(D)CYS-ARG-BNA-HIS-PEN _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 . . . . . . 34166 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 34166 _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 ; XACRFFC ; _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 7 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state . _Entity.Src_method syn _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 909.089 _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 . 9XQ . 34166 1 2 . ALA . 34166 1 3 . CYS . 34166 1 4 . ARG . 34166 1 5 . PHE . 34166 1 6 . PHE . 34166 1 7 . CYS . 34166 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 . 9XQ 1 1 34166 1 . ALA 2 2 34166 1 . CYS 3 3 34166 1 . ARG 4 4 34166 1 . PHE 5 5 34166 1 . PHE 6 6 34166 1 . CYS 7 7 34166 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 34166 _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 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 34166 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 34166 _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' . . . . . . . . . . . . . . . . 34166 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_9XQ _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_9XQ _Chem_comp.Entry_ID 34166 _Chem_comp.ID 9XQ _Chem_comp.Provenance PDB _Chem_comp.Name [azanyl-[(3-carboxyphenyl)amino]methylidene]azanium _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code 9XQ _Chem_comp.PDB_code 9XQ _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2017-07-30 _Chem_comp.Modified_date 2017-07-30 _Chem_comp.Release_status HOLD _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code 9XQ _Chem_comp.Number_atoms_all 23 _Chem_comp.Number_atoms_nh 13 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C8H9N3O2/c9-8(10)11-6-3-1-2-5(4-6)7(12)13/h1-4H,(H,12,13)(H4,9,10,11)/p+1 _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 1 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic yes _Chem_comp.Formula 'C8 H10 N3 O2' _Chem_comp.Formula_weight 180.184 _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 5OLF _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 InChI=1S/C8H9N3O2/c9-8(10)11-6-3-1-2-5(4-6)7(12)13/h1-4H,(H,12,13)(H4,9,10,11)/p+1 InChI InChI 1.03 34166 9XQ NC(=[NH2+])Nc1cccc(c1)C(O)=O SMILES CACTVS 3.385 34166 9XQ NC(=[NH2+])Nc1cccc(c1)C(O)=O SMILES_CANONICAL CACTVS 3.385 34166 9XQ STUCMBRFCQKITK-UHFFFAOYSA-O InChIKey InChI 1.03 34166 9XQ c1cc(cc(c1)NC(=[NH2+])N)C(=O)O SMILES 'OpenEye OEToolkits' 2.0.6 34166 9XQ c1cc(cc(c1)NC(=[NH2+])N)C(=O)O SMILES_CANONICAL 'OpenEye OEToolkits' 2.0.6 34166 9XQ 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 [azanyl-[(3-carboxyphenyl)amino]methylidene]azanium 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 2.0.6 34166 9XQ 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 CG CG CG C1 . C . . N 0 . . . 1 yes no . . . . 3.646 . -7.169 . -2.871 . -1.430 -0.132 -0.061 1 . 34166 9XQ CD1 CD1 CD1 C2 . C . . N 0 . . . 1 yes no . . . . 4.134 . -8.270 . -3.591 . -0.080 0.151 -0.272 2 . 34166 9XQ CE1 CE1 CE1 C3 . C . . N 0 . . . 1 yes no . . . . 3.861 . -9.577 . -3.179 . 0.854 -0.872 -0.224 3 . 34166 9XQ CZ CZ CZ C4 . C . . N 0 . . . 1 yes no . . . . 3.203 . -9.778 . -1.957 . 0.444 -2.175 0.032 4 . 34166 9XQ CE2 CE2 CE2 C5 . C . . N 0 . . . 1 yes no . . . . 2.776 . -8.695 . -1.195 . -0.893 -2.456 0.242 5 . 34166 9XQ CD2 CD2 CD2 C6 . C . . N 0 . . . 1 yes no . . . . 2.980 . -7.400 . -1.659 . -1.831 -1.445 0.197 6 . 34166 9XQ NH1 NH1 NH1 N1 . N . . N 0 . . . 1 no no . . . . 3.334 . -12.685 . -3.357 . 4.018 0.874 -0.215 7 . 34166 9XQ NH2 NH2 NH2 N2 . N . . N 1 . . . 1 no no . . . . 4.397 . -12.583 . -5.299 . 2.049 1.320 0.902 8 . 34166 9XQ C C C C7 . C . . N 0 . . . 1 no no . . . . 3.816 . -5.813 . -3.506 . -2.431 0.954 -0.104 9 . 34166 9XQ O O O O1 . O . . N 0 . . . 1 no no . . . . 4.844 . -5.521 . -4.118 . -2.080 2.095 -0.329 10 . 34166 9XQ NE3 NE3 NE3 N3 . N . . N 0 . . . 1 no no . . . . 4.204 . -10.649 . -4.109 . 2.209 -0.594 -0.435 11 . 34166 9XQ CE4 CE4 CE4 C8 . C . . N 0 . . . 1 no no . . . . 3.977 . -11.959 . -4.233 . 2.764 0.544 0.089 12 . 34166 9XQ 1HD 1HD 1HD H1 . H . . N 0 . . . 0 no no . . . . 4.729 . -8.105 . -4.477 . 0.236 1.164 -0.472 13 . 34166 9XQ HZ HZ HZ H2 . H . . N 0 . . . 1 no no . . . . 3.026 . -10.783 . -1.604 . 1.173 -2.971 0.068 14 . 34166 9XQ 2HE 2HE 2HE H3 . H . . N 0 . . . 0 no no . . . . 2.288 . -8.860 . -0.246 . -1.205 -3.471 0.441 15 . 34166 9XQ 2HD 2HD 2HD H4 . H . . N 0 . . . 0 no no . . . . 2.621 . -6.563 . -1.079 . -2.875 -1.668 0.361 16 . 34166 9XQ 2HH1 2HH1 2HH1 H5 . H . . N 0 . . . 0 no no . . . . 2.974 . -12.262 . -2.525 . 4.411 1.679 0.156 17 . 34166 9XQ 1HH1 1HH1 1HH1 H6 . H . . N 0 . . . 0 no no . . . . 3.202 . -13.663 . -3.518 . 4.538 0.309 -0.807 18 . 34166 9XQ 1HH2 1HH2 1HH2 H7 . H . . N 0 . . . 0 no no . . . . 4.220 . -13.561 . -5.408 . 1.169 1.035 1.195 19 . 34166 9XQ 3HE 3HE 3HE H9 . H . . N 0 . . . 0 no no . . . . 4.765 . -10.307 . -4.863 . 2.755 -1.206 -0.953 20 . 34166 9XQ OXT OXT OXT OXT . O . . N 0 . . . 1 no yes . . . . 3.287 . -5.167 . -3.256 . -3.733 0.679 0.105 21 . 34166 9XQ HXT HXT HXT HXT . H . . N 0 . . . 1 no yes . . . . 3.651 . -4.334 . -3.532 . -4.350 1.422 0.067 22 . 34166 9XQ 2HH2 2HH2 2HH2 HH22 . H . . N 0 . . . 0 no no . . . . 4.896 . -12.083 . -6.007 . 2.408 2.170 1.201 23 . 34166 9XQ 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 NH2 CE4 no N 1 . 34166 9XQ 2 . SING CE4 NE3 no N 2 . 34166 9XQ 3 . SING CE4 NH1 no N 3 . 34166 9XQ 4 . DOUB O C no N 4 . 34166 9XQ 5 . SING NE3 CE1 no N 5 . 34166 9XQ 6 . DOUB CD1 CE1 yes N 6 . 34166 9XQ 7 . SING CD1 CG yes N 7 . 34166 9XQ 8 . SING C CG no N 8 . 34166 9XQ 9 . SING CE1 CZ yes N 9 . 34166 9XQ 10 . DOUB CG CD2 yes N 10 . 34166 9XQ 11 . DOUB CZ CE2 yes N 11 . 34166 9XQ 12 . SING CD2 CE2 yes N 12 . 34166 9XQ 13 . SING CD1 1HD no N 13 . 34166 9XQ 14 . SING CZ HZ no N 14 . 34166 9XQ 15 . SING CE2 2HE no N 15 . 34166 9XQ 16 . SING CD2 2HD no N 16 . 34166 9XQ 17 . SING NH1 2HH1 no N 17 . 34166 9XQ 18 . SING NH1 1HH1 no N 18 . 34166 9XQ 19 . SING NH2 1HH2 no N 19 . 34166 9XQ 20 . SING NE3 3HE no N 20 . 34166 9XQ 21 . SING C OXT no N 21 . 34166 9XQ 22 . SING OXT HXT no N 22 . 34166 9XQ 23 . SING NH2 2HH2 no N 23 . 34166 9XQ stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 34166 _Sample.ID 1 _Sample.Type micelle _Sample.Sub_type . _Sample.Details '2.0 mM NA peptide, 10 % [U-99% 2H] D2O, 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 . . . . 34166 1 2 D2O '[U-99% 2H]' . . . . . . 10 . . % . . . . 34166 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 34166 _Sample_condition_list.ID 1 _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 34166 1 pH 5.5 . pH 34166 1 pressure 1 . atm 34166 1 temperature 298 . K 34166 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 34166 _Software.ID 1 _Software.Type . _Software.Name VNMR _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Varian . . 34166 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 34166 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 34166 _Software.ID 2 _Software.Type . _Software.Name XEASY _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bartels et al.' . . 34166 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 34166 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 34166 _Software.ID 3 _Software.Type . _Software.Name DYANA _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Braun and Wuthrich' . . 34166 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure calculation' 34166 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 34166 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 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 34166 _NMR_spectrometer_list.ID 1 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 . 600 . . . 34166 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 34166 _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 anisotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34166 1 2 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 anisotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34166 1 3 '2D DQF-COSY' no . . . . . . . . . . 1 $sample_1 anisotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34166 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 34166 _Chem_shift_reference.ID 1 _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 . . . . . 34166 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 34166 _Assigned_chem_shift_list.ID 1 _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 '2D 1H-1H NOESY' . . . 34166 1 2 '2D 1H-1H TOCSY' . . . 34166 1 3 '2D DQF-COSY' . . . 34166 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 9XQ 1HD H 1 8.038 0.000 . . . . . . A 1 9XQ 2HD . 34166 1 2 . 1 1 1 1 9XQ 2HD H 1 7.864 0.001 . . . . . . A 1 9XQ 2HD . 34166 1 3 . 1 1 1 1 9XQ 2HE H 1 7.560 0.002 . . . . . . A 1 9XQ 2HE . 34166 1 4 . 1 1 1 1 9XQ 3HE H 1 9.343 0.003 . . . . . . A 1 9XQ 3HE . 34166 1 5 . 1 1 1 1 9XQ HZ H 1 7.475 0.005 . . . . . . A 1 9XQ HZ . 34166 1 6 . 1 1 2 2 ALA H H 1 8.723 0.000 . . . . . . A 2 ALA H . 34166 1 7 . 1 1 2 2 ALA HA H 1 4.676 0.000 . . . . . . A 2 ALA HA . 34166 1 8 . 1 1 2 2 ALA HB1 H 1 1.646 0.000 . . . . . . A 2 ALA HB1 . 34166 1 9 . 1 1 2 2 ALA HB2 H 1 1.646 0.000 . . . . . . A 2 ALA HB2 . 34166 1 10 . 1 1 2 2 ALA HB3 H 1 1.646 0.000 . . . . . . A 2 ALA HB3 . 34166 1 11 . 1 1 3 3 CYS H H 1 8.750 0.000 . . . . . . A 3 CYS H . 34166 1 12 . 1 1 3 3 CYS HA H 1 4.559 0.000 . . . . . . A 3 CYS HA . 34166 1 13 . 1 1 3 3 CYS HB2 H 1 3.416 0.001 . . . . . . A 3 CYS HB2 . 34166 1 14 . 1 1 3 3 CYS HB3 H 1 3.201 0.000 . . . . . . A 3 CYS HB3 . 34166 1 15 . 1 1 4 4 ARG H H 1 8.269 0.000 . . . . . . A 4 ARG H . 34166 1 16 . 1 1 4 4 ARG HA H 1 4.094 0.000 . . . . . . A 4 ARG HA . 34166 1 17 . 1 1 4 4 ARG HB2 H 1 1.630 0.000 . . . . . . A 4 ARG HB2 . 34166 1 18 . 1 1 4 4 ARG HB3 H 1 1.400 0.000 . . . . . . A 4 ARG HB3 . 34166 1 19 . 1 1 4 4 ARG HG2 H 1 1.231 0.000 . . . . . . A 4 ARG HG2 . 34166 1 20 . 1 1 4 4 ARG HG3 H 1 1.147 0.001 . . . . . . A 4 ARG HG3 . 34166 1 21 . 1 1 4 4 ARG HD2 H 1 3.022 0.000 . . . . . . A 4 ARG HD2 . 34166 1 22 . 1 1 4 4 ARG HD3 H 1 3.022 0.000 . . . . . . A 4 ARG HD3 . 34166 1 23 . 1 1 4 4 ARG HE H 1 7.052 0.002 . . . . . . A 4 ARG HE . 34166 1 24 . 1 1 5 5 PHE H H 1 8.101 0.001 . . . . . . A 5 PHE H . 34166 1 25 . 1 1 5 5 PHE HA H 1 4.608 0.000 . . . . . . A 5 PHE HA . 34166 1 26 . 1 1 5 5 PHE HB2 H 1 2.700 0.000 . . . . . . A 5 PHE HB2 . 34166 1 27 . 1 1 5 5 PHE HB3 H 1 2.643 0.000 . . . . . . A 5 PHE HB3 . 34166 1 28 . 1 1 5 5 PHE HD1 H 1 7.169 0.000 . . . . . . A 5 PHE HD1 . 34166 1 29 . 1 1 5 5 PHE HD2 H 1 7.169 0.000 . . . . . . A 5 PHE HD2 . 34166 1 30 . 1 1 5 5 PHE HE1 H 1 7.273 0.000 . . . . . . A 5 PHE HE1 . 34166 1 31 . 1 1 5 5 PHE HE2 H 1 7.273 0.000 . . . . . . A 5 PHE HE2 . 34166 1 32 . 1 1 5 5 PHE HZ H 1 7.223 0.000 . . . . . . A 5 PHE HZ . 34166 1 33 . 1 1 6 6 PHE H H 1 8.149 0.000 . . . . . . A 6 PHE H . 34166 1 34 . 1 1 6 6 PHE HA H 1 4.756 0.000 . . . . . . A 6 PHE HA . 34166 1 35 . 1 1 6 6 PHE HB2 H 1 3.342 0.000 . . . . . . A 6 PHE HB2 . 34166 1 36 . 1 1 6 6 PHE HB3 H 1 3.047 0.000 . . . . . . A 6 PHE HB3 . 34166 1 37 . 1 1 6 6 PHE HD1 H 1 7.426 0.000 . . . . . . A 6 PHE HD1 . 34166 1 38 . 1 1 6 6 PHE HD2 H 1 7.426 0.000 . . . . . . A 6 PHE HD2 . 34166 1 39 . 1 1 6 6 PHE HE1 H 1 7.332 0.000 . . . . . . A 6 PHE HE1 . 34166 1 40 . 1 1 6 6 PHE HE2 H 1 7.332 0.000 . . . . . . A 6 PHE HE2 . 34166 1 41 . 1 1 7 7 CYS H H 1 8.126 0.000 . . . . . . A 7 CYS H . 34166 1 42 . 1 1 7 7 CYS HA H 1 4.666 0.000 . . . . . . A 7 CYS HA . 34166 1 43 . 1 1 7 7 CYS HB2 H 1 3.307 0.000 . . . . . . A 7 CYS HB2 . 34166 1 44 . 1 1 7 7 CYS HB3 H 1 3.239 0.000 . . . . . . A 7 CYS HB3 . 34166 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 34166 _Spectral_peak_list.ID 1 _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 ; # Number of dimensions 2 # INAME 1 H1y # INAME 2 H1x 2 4.676 8.723 1 U 6.625e+04 0.00e+00 - 0 32 30 0 3 1.646 8.723 1 U 1.429e+05 0.00e+00 - 0 33 30 0 9 4.559 8.750 1 U 1.171e+05 0.00e+00 - 0 42 40 0 11 4.094 8.269 1 U 5.489e+04 0.00e+00 - 0 51 49 0 13 4.608 8.101 1 U 3.976e+04 0.00e+00 - 0 79 77 0 15 4.756 8.149 1 U 4.088e+04 0.00e+00 - 0 102 100 0 17 4.666 8.126 1 U 6.253e+04 0.00e+00 - 0 125 123 0 19 3.416 8.750 1 U 3.018e+04 0.00e+00 - 0 45 40 0 20 8.723 8.723 1 U 1.736e+06 0.00e+00 - 0 30 30 0 21 4.676 4.676 1 U 1.023e+05 0.00e+00 - 0 32 32 0 22 8.723 4.676 1 U 2.632e+03 0.00e+00 - 0 30 32 0 23 1.646 1.646 1 U 9.744e+06 0.00e+00 - 0 33 33 0 24 8.723 1.646 1 U 1.311e+05 0.00e+00 - 0 30 33 0 25 8.750 8.750 1 U 1.287e+06 0.00e+00 - 0 40 40 0 26 8.750 4.559 1 U 5.245e+04 0.00e+00 - 0 40 42 0 27 4.559 4.559 1 U 5.243e+05 0.00e+00 - 0 42 42 0 28 3.416 3.416 1 U 2.208e+05 0.00e+00 - 0 45 45 0 29 8.750 3.416 1 U 8.102e+03 0.00e+00 - 0 40 45 0 30 3.201 8.750 1 U 4.390e+04 0.00e+00 - 0 44 40 0 32 3.201 3.201 1 U 4.697e+05 0.00e+00 - 0 44 44 0 33 3.416 3.201 1 U 2.167e+05 0.00e+00 - 0 45 44 0 34 3.201 3.416 1 U 9.281e+04 0.00e+00 - 0 44 45 0 35 1.646 4.676 1 U 1.773e+04 0.00e+00 - 0 33 32 0 36 4.676 1.646 1 U 1.710e+05 0.00e+00 - 0 32 33 0 40 1.231 8.269 1 U 2.295e+04 0.00e+00 - 0 58 49 0 41 1.147 8.269 1 U 1.274e+04 0.00e+00 - 0 57 49 0 42 8.269 8.269 1 U 9.497e+05 0.00e+00 - 0 49 49 0 43 8.269 4.094 1 U 2.410e+04 0.00e+00 - 0 49 51 0 45 4.094 4.094 1 U 9.206e+05 0.00e+00 - 0 51 51 0 46 1.231 1.231 1 U 6.174e+05 0.00e+00 - 0 58 58 0 47 1.147 1.147 1 U 4.005e+05 0.00e+00 - 0 57 57 0 57 2.643 8.101 1 U 3.820e+04 0.00e+00 - 0 81 77 0 58 8.101 8.101 1 U 7.919e+05 0.00e+00 - 0 77 77 0 61 8.101 4.608 1 U 1.175e+04 0.00e+00 - 0 77 79 0 62 4.608 4.608 1 U 2.825e+05 0.00e+00 - 0 79 79 0 64 8.101 2.643 1 U 2.532e+04 0.00e+00 - 0 77 81 0 69 7.169 7.169 1 U 3.579e+06 0.00e+00 - 0 84 84 0 73 8.149 8.149 1 U 1.061e+06 0.00e+00 - 0 100 100 0 74 4.756 4.756 1 U 9.397e+03 0.00e+00 - 0 102 102 0 76 3.307 8.126 1 U 2.696e+04 0.00e+00 - 0 128 123 0 77 8.126 8.126 1 U 1.254e+06 0.00e+00 - 0 123 123 0 78 4.666 4.666 1 U 1.963e+05 0.00e+00 - 0 125 125 0 79 3.307 3.307 1 U 4.473e+05 0.00e+00 - 0 128 128 0 85 3.342 8.149 1 U 1.930e+04 0.00e+00 - 0 105 100 0 86 3.047 8.149 1 U 4.050e+04 0.00e+00 - 0 104 100 0 88 3.047 3.047 1 U 6.462e+05 0.00e+00 - 0 104 104 0 89 3.342 3.342 1 U 3.126e+05 0.00e+00 - 0 105 105 0 90 3.342 3.047 1 U 1.320e+05 0.00e+00 - 0 105 104 0 91 3.047 3.342 1 U 7.572e+04 0.00e+00 - 0 104 105 0 92 8.149 3.047 1 U 2.269e+04 0.00e+00 - 0 100 104 0 93 8.149 3.342 1 U 7.204e+03 0.00e+00 - 0 100 105 0 94 4.756 3.342 1 U -2.346e+03 0.00e+00 - 0 0 105 0 95 4.756 3.047 1 U 3.163e+04 0.00e+00 - 0 102 104 0 97 7.426 7.426 1 U 4.590e+06 0.00e+00 - 0 107 107 0 105 1.231 4.094 1 U 1.716e+04 0.00e+00 - 0 58 51 0 106 1.147 4.094 1 U 1.670e+04 0.00e+00 - 0 57 51 0 107 4.094 1.231 1 U 1.907e+04 0.00e+00 - 0 51 58 0 108 4.094 1.147 1 U 1.727e+04 0.00e+00 - 0 51 57 0 111 4.559 3.201 1 U 3.091e+04 0.00e+00 - 0 42 44 0 112 3.201 4.559 1 U 2.658e+04 0.00e+00 - 0 44 42 0 113 4.559 3.416 1 U 2.359e+04 0.00e+00 - 0 42 45 0 114 3.416 4.559 1 U 4.441e+04 0.00e+00 - 0 45 42 0 127 1.231 7.052 1 U 2.217e+04 0.00e+00 - 0 58 65 0 128 1.147 7.052 1 U 2.333e+04 0.00e+00 - 0 57 65 0 130 7.052 7.052 1 U 2.115e+06 0.00e+00 - 0 65 65 0 192 1.400 7.052 1 U 9.363e+03 0.00e+00 - 0 53 65 0 193 1.630 7.052 1 U 1.308e+04 0.00e+00 - 0 54 65 0 194 1.630 8.269 1 U 5.412e+04 0.00e+00 - 0 54 49 0 195 1.400 8.269 1 U 4.107e+04 0.00e+00 - 0 53 49 0 197 3.022 7.052 1 U 4.956e+04 0.00e+00 - 0 63 65 0 206 1.630 1.630 1 U -1.084e+06 0.00e+00 - 0 54 54 0 207 1.400 1.400 1 U 3.769e+05 0.00e+00 - 0 53 53 0 210 7.052 3.022 1 U 2.931e+04 0.00e+00 - 0 65 63 0 211 3.022 3.022 1 U 8.364e+05 0.00e+00 - 0 63 63 0 216 1.400 4.094 1 U 3.231e+04 0.00e+00 - 0 53 51 0 217 1.630 4.094 1 U 3.754e+04 0.00e+00 - 0 54 51 0 218 4.094 1.630 1 U 2.872e+04 0.00e+00 - 0 51 54 0 219 4.094 1.400 1 U 3.104e+04 0.00e+00 - 0 51 53 0 235 3.022 4.094 1 U 1.351e+04 0.00e+00 - 0 63 51 0 236 4.094 3.022 1 U 1.274e+04 0.00e+00 - 0 51 63 0 239 1.147 3.022 1 U 2.895e+04 0.00e+00 - 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0 131 40 0 733 8.038 8.750 1 U 6.736e+03 0.00e+00 - 0 14 40 0 734 4.559 8.144 1 U 1.028e+04 0.00e+00 - 0 42 0 0 735 4.559 8.122 1 U 1.005e+04 0.00e+00 - 0 42 0 0 736 4.559 8.100 1 U 8.508e+03 0.00e+00 - 0 42 0 0 737 1.630 8.150 1 U 2.154e+03 0.00e+00 - 0 54 100 0 738 3.239 8.126 1 U 3.549e+04 0.00e+00 - 0 127 123 0 740 3.047 8.126 1 U 2.278e+04 0.00e+00 - 0 104 123 0 741 4.756 8.126 1 U 6.508e+04 0.00e+00 - 0 102 123 0 744 3.239 3.238 1 U 6.101e+05 0.00e+00 - 0 127 127 0 745 4.666 3.239 1 U 4.833e+04 0.00e+00 - 0 125 127 0 746 4.559 3.307 1 U 1.035e+04 0.00e+00 - 0 42 128 0 747 4.666 3.418 1 U 2.571e+03 0.00e+00 - 0 125 45 0 748 7.426 8.101 1 U 3.278e+03 0.00e+00 - 0 107 77 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 HN . folded 7191.66 Hz . . . 4.76 . . 34166 1 2 . . H 1 H-aliphatic . folded 7191.66 Hz . . . 4.76 . . 34166 1 stop_ save_