data_34165 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 34165 _Entry.Title ; Structure-Activity Relationships and Biological Characterization of a Novel, Potent and Serum Stable C-X-C chemokine receptor type 4 (CXCR4) Antagonist ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2017-07-24 _Entry.Accession_date 2017-07-24 _Entry.Last_release_date 2017-11-13 _Entry.Original_release_date 2017-11-13 _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 . 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. . . . 34165 2 A. Carotenuto A. . . . 34165 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID CXCR4 . 34165 'PEPTIDE BINDING PROTEIN' . 34165 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 34165 spectral_peak_list 1 34165 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 50 34165 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2018-02-22 2017-07-24 update BMRB 'update entry citation' 34165 1 . . 2017-11-17 2017-07-24 original author 'original release' 34165 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 5OJT 'BMRB Entry Tracking System' 34165 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 34165 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI 10.1021/acs.jmedchem.7b01062 _Citation.PubMed_ID 29125295 _Citation.Full_citation . _Citation.Title ; Structure-Activity Relationships and Biological Characterization of a Novel, Potent and Serum Stable C-X-C chemokine receptor type 4 (CXCR4) Antagonist. ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Med. Chem.' _Citation.Journal_name_full . _Citation.Journal_volume 60 _Citation.Journal_issue 23 _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 9641 _Citation.Page_last 9652 _Citation.Year 2017 _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 S. 'Di Maro' S. . . . 34165 1 2 F. 'Di Leva' F. S. . . 34165 1 3 A. Trotta A. M. . . 34165 1 4 D. Brancaccio D. . . . 34165 1 5 L. Portella L. . . . 34165 1 6 M. Aurilio M. . . . 34165 1 7 S. Tomassi S. . . . 34165 1 8 A. Messere A. . . . 34165 1 9 D. Sementa D. . . . 34165 1 10 S. Lastoria S. . . . 34165 1 11 A. Carotenuto A. . . . 34165 1 12 E. Novellino E. . . . 34165 1 13 S. Scala S. . . . 34165 1 14 L. Marinelli L. . . . 34165 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 34165 _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 . . . . . . 34165 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 34165 _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 ; XRAXRXHX ; _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 8 _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 999.237 _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 . ACE . 34165 1 2 . ARG . 34165 1 3 . ALA . 34165 1 4 . DCY . 34165 1 5 . ARG . 34165 1 6 . NAL . 34165 1 7 . HIS . 34165 1 8 . LE1 . 34165 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 . ACE 1 1 34165 1 . ARG 2 2 34165 1 . ALA 3 3 34165 1 . DCY 4 4 34165 1 . ARG 5 5 34165 1 . NAL 6 6 34165 1 . HIS 7 7 34165 1 . LE1 8 8 34165 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 34165 _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 . . . . . . . . . . . . . 34165 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 34165 _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' . . . . . . . . . . . . . . . . 34165 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_LE1 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_LE1 _Chem_comp.Entry_ID 34165 _Chem_comp.ID LE1 _Chem_comp.Provenance PDB _Chem_comp.Name 3-sulfanyl-L-valine _Chem_comp.Type 'L-PEPTIDE LINKING' _Chem_comp.BMRB_code LE1 _Chem_comp.PDB_code LE1 _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code LE1 _Chem_comp.Number_atoms_all 20 _Chem_comp.Number_atoms_nh 9 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C5H11NO2S/c1-5(2,9)3(6)4(7)8/h3,9H,6H2,1-2H3,(H,7,8)/t3-/m1/s1 _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID VAL _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 L-LE1ICILLAMINE _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C5 H11 N O2 S' _Chem_comp.Formula_weight 149.211 _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 . _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID CC(C)(C(C(=O)O)N)S SMILES 'OpenEye OEToolkits' 1.5.0 34165 LE1 CC(C)(S)[C@H](N)C(O)=O SMILES_CANONICAL CACTVS 3.341 34165 LE1 CC(C)(S)[CH](N)C(O)=O SMILES CACTVS 3.341 34165 LE1 CC(C)([C@@H](C(=O)O)N)S SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 34165 LE1 InChI=1S/C5H11NO2S/c1-5(2,9)3(6)4(7)8/h3,9H,6H2,1-2H3,(H,7,8)/t3-/m1/s1 InChI InChI 1.03 34165 LE1 O=C(O)C(N)C(S)(C)C SMILES ACDLabs 10.04 34165 LE1 VVNCNSJFMMFHPL-GSVOUGTGSA-N InChIKey InChI 1.03 34165 LE1 stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID '(2R)-2-amino-3-methyl-3-sulfanyl-butanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 34165 LE1 3-sulfanyl-L-valine 'SYSTEMATIC NAME' ACDLabs 10.04 34165 LE1 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 O O O O . O . . N 0 . . . 1 no no . . . . 12.964 . -6.029 . 9.096 . 2.327 -0.737 0.583 1 . 34165 LE1 C C C C . C . . N 0 . . . 1 no no . . . . 11.736 . -6.156 . 9.121 . 1.707 -0.024 -0.170 2 . 34165 LE1 CA CA CA CA . C . . R 0 . . . 1 no no . . . . 10.865 . -4.964 . 8.835 . 0.326 -0.422 -0.620 3 . 34165 LE1 N N N N . N . . N 0 . . . 1 no no . . . . 9.630 . -5.346 . 8.129 . 0.145 -1.867 -0.424 4 . 34165 LE1 CB CB CB CB . C . . N 0 . . . 1 no no . . . . 10.581 . -4.166 . 10.121 . -0.717 0.338 0.201 5 . 34165 LE1 C9 C9 C9 C9 . C . . N 0 . . . 1 no no . . . . 11.873 . -3.591 . 10.657 . -0.546 -0.001 1.683 6 . 34165 LE1 C8 C8 C8 C8 . C . . N 0 . . . 1 no no . . . . 9.913 . -5.026 . 11.171 . -0.529 1.843 -0.003 7 . 34165 LE1 SG SG SG SG . S . . N 0 . . . 1 no no . . . . 9.476 . -2.825 . 9.724 . -2.381 -0.142 -0.340 8 . 34165 LE1 OXT OXT OXT OXT . O . . N 0 . . . 1 no yes . . . . 11.148 . -7.425 . 9.420 . 2.248 1.127 -0.602 9 . 34165 LE1 HA HA HA HA . H . . N 0 . . . 1 no no . . . . 11.418 . -4.299 . 8.155 . 0.204 -0.181 -1.676 10 . 34165 LE1 HN HN HN HN . H . . N 0 . . . 1 no no . . . . 8.882 . -5.433 . 8.787 . 0.780 -2.393 -1.005 11 . 34165 LE1 HNA HNA HNA HNA . H . . N 0 . . . 1 no yes . . . . 9.401 . -4.644 . 7.455 . 0.253 -2.116 0.548 12 . 34165 LE1 H9 H9 H9 H9 . H . . N 0 . . . 1 no no . . . . 12.584 . -3.451 . 9.829 . 0.454 0.288 2.009 13 . 34165 LE1 H9A H9A H9A H9A . H . . N 0 . . . 1 no no . . . . 11.672 . -2.621 . 11.135 . -1.289 0.541 2.268 14 . 34165 LE1 H9B H9B H9B H9B . H . . N 0 . . . 1 no no . . . . 12.303 . -4.283 . 11.397 . -0.680 -1.072 1.829 15 . 34165 LE1 H8 H8 H8 H8 . H . . N 0 . . . 1 no no . . . . 9.751 . -6.037 . 10.769 . -0.651 2.084 -1.059 16 . 34165 LE1 H8A H8A H8A H8A . H . . N 0 . . . 1 no no . . . . 10.557 . -5.084 . 12.061 . -1.272 2.385 0.582 17 . 34165 LE1 H8B H8B H8B H8B . H . . N 0 . . . 1 no no . . . . 8.945 . -4.582 . 11.447 . 0.470 2.131 0.322 18 . 34165 LE1 HSG HSG HSG HSG . H . . N 0 . . . 1 no no . . . . 9.207 . -2.151 . 10.802 . -3.181 0.592 0.454 19 . 34165 LE1 HXT HXT HXT HXT . H . . N 0 . . . 1 no yes . . . . 11.834 . -8.064 . 9.575 . 3.135 1.342 -0.282 20 . 34165 LE1 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 . 34165 LE1 2 . SING C OXT no N 2 . 34165 LE1 3 . SING CA C no N 3 . 34165 LE1 4 . SING CA CB no N 4 . 34165 LE1 5 . SING CA HA no N 5 . 34165 LE1 6 . SING N CA no N 6 . 34165 LE1 7 . SING N HN no N 7 . 34165 LE1 8 . SING N HNA no N 8 . 34165 LE1 9 . SING CB C9 no N 9 . 34165 LE1 10 . SING CB C8 no N 10 . 34165 LE1 11 . SING C9 H9 no N 11 . 34165 LE1 12 . SING C9 H9A no N 12 . 34165 LE1 13 . SING C9 H9B no N 13 . 34165 LE1 14 . SING C8 H8 no N 14 . 34165 LE1 15 . SING C8 H8A no N 15 . 34165 LE1 16 . SING C8 H8B no N 16 . 34165 LE1 17 . SING SG CB no N 17 . 34165 LE1 18 . SING SG HSG no N 18 . 34165 LE1 19 . SING OXT HXT no N 19 . 34165 LE1 stop_ save_ save_chem_comp_ACE _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_ACE _Chem_comp.Entry_ID 34165 _Chem_comp.ID ACE _Chem_comp.Provenance PDB _Chem_comp.Name 'ACETYL GROUP' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code ACE _Chem_comp.PDB_code ACE _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces ACU _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code ACE _Chem_comp.Number_atoms_all 7 _Chem_comp.Number_atoms_nh 3 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C2H4O/c1-2-3/h2H,1H3 _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 'C2 H4 O' _Chem_comp.Formula_weight 44.053 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code . _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 CC=O SMILES CACTVS 3.341 34165 ACE CC=O SMILES 'OpenEye OEToolkits' 1.5.0 34165 ACE CC=O SMILES_CANONICAL CACTVS 3.341 34165 ACE CC=O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 34165 ACE IKHGUXGNUITLKF-UHFFFAOYSA-N InChIKey InChI 1.03 34165 ACE InChI=1S/C2H4O/c1-2-3/h2H,1H3 InChI InChI 1.03 34165 ACE O=CC SMILES ACDLabs 10.04 34165 ACE 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 acetaldehyde 'SYSTEMATIC NAME' ACDLabs 10.04 34165 ACE ethanal 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 34165 ACE stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID C C C C . C . . N 0 . . . 1 no no . . . . 0.772 . -10.072 . 6.578 . -0.133 0.453 0.000 1 . 34165 ACE O O O O . O . . N 0 . . . 1 no no . . . . 1.973 . -10.223 . 6.862 . -1.113 -0.252 0.000 2 . 34165 ACE CH3 CH3 CH3 CH3 . C . . N 0 . . . 1 no no . . . . -0.322 . -10.677 . 7.405 . 1.241 -0.167 0.000 3 . 34165 ACE H H H H . H . . N 0 . . . 1 no no . . . . 0.685 . -9.453 . 5.669 . -0.240 1.528 0.000 4 . 34165 ACE H1 H1 H1 1H . H . . N 0 . . . 1 no no . . . . -1.191 . -10.444 . 7.018 . 1.360 -0.785 0.890 5 . 34165 ACE H2 H2 H2 2H . H . . N 0 . . . 1 no no . . . . -0.269 . -10.331 . 8.320 . 1.360 -0.785 -0.890 6 . 34165 ACE H3 H3 H3 3H . H . . N 0 . . . 1 no no . . . . -0.221 . -11.652 . 7.418 . 1.995 0.620 0.000 7 . 34165 ACE stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . DOUB C O no N 1 . 34165 ACE 2 . SING C CH3 no N 2 . 34165 ACE 3 . SING C H no N 3 . 34165 ACE 4 . SING CH3 H1 no N 4 . 34165 ACE 5 . SING CH3 H2 no N 5 . 34165 ACE 6 . SING CH3 H3 no N 6 . 34165 ACE stop_ save_ save_chem_comp_DCY _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_DCY _Chem_comp.Entry_ID 34165 _Chem_comp.ID DCY _Chem_comp.Provenance PDB _Chem_comp.Name D-CYSTEINE _Chem_comp.Type 'D-PEPTIDE LINKING' _Chem_comp.BMRB_code DCY _Chem_comp.PDB_code DCY _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code C _Chem_comp.Three_letter_code DCY _Chem_comp.Number_atoms_all 14 _Chem_comp.Number_atoms_nh 7 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/t2-/m1/s1 _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _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 'C3 H7 N O2 S' _Chem_comp.Formula_weight 121.158 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 1F57 _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 C(C(C(=O)O)N)S SMILES 'OpenEye OEToolkits' 1.5.0 34165 DCY C([C@H](C(=O)O)N)S SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 34165 DCY InChI=1S/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/t2-/m1/s1 InChI InChI 1.03 34165 DCY N[C@H](CS)C(O)=O SMILES_CANONICAL CACTVS 3.341 34165 DCY N[CH](CS)C(O)=O SMILES CACTVS 3.341 34165 DCY O=C(O)C(N)CS SMILES ACDLabs 10.04 34165 DCY XUJNEKJLAYXESH-UWTATZPHSA-N InChIKey InChI 1.03 34165 DCY stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID '(2S)-2-amino-3-sulfanyl-propanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 34165 DCY D-cysteine 'SYSTEMATIC NAME' ACDLabs 10.04 34165 DCY stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID N N N N . N . . N 0 . . . 1 no no . . . . 10.380 . -11.139 . 23.139 . 1.592 0.453 0.079 1 . 34165 DCY CA CA CA CA . C . . S 0 . . . 1 no no . . . . 9.835 . -9.750 . 23.203 . 0.145 0.444 -0.175 2 . 34165 DCY C C C C . C . . N 0 . . . 1 no no . . . . 9.754 . -9.262 . 24.656 . -0.113 -0.000 -1.591 3 . 34165 DCY O O O O . O . . N 0 . . . 1 no no . . . . 9.179 . -8.183 . 24.900 . 0.649 -0.765 -2.133 4 . 34165 DCY CB CB CB CB . C . . N 0 . . . 1 no no . . . . 10.742 . -8.821 . 22.398 . -0.537 -0.521 0.795 5 . 34165 DCY SG SG SG SG . S . . N 0 . . . 1 no no . . . . 12.422 . -8.587 . 23.046 . -0.226 0.014 2.500 6 . 34165 DCY OXT OXT OXT OXT . O . . N 0 . . . 1 no yes . . . . 10.282 . -9.969 . 25.533 . -1.190 0.452 -2.251 7 . 34165 DCY H H H H . H . . N 0 . . . 1 no no . . . . 10.433 . -11.463 . 22.173 . 2.010 1.018 -0.644 8 . 34165 DCY H2 H2 H2 HN2 . H . . N 0 . . . 1 no yes . . . . 9.845 . -11.781 . 23.723 . 1.917 -0.491 -0.065 9 . 34165 DCY HA HA HA HA . H . . N 0 . . . 1 no no . . . . 8.805 . -9.745 . 22.774 . -0.255 1.447 -0.030 10 . 34165 DCY HB2 HB2 HB2 1HB . H . . N 0 . . . 1 no no . . . . 10.790 . -9.164 . 21.338 . -1.610 -0.527 0.606 11 . 34165 DCY HB3 HB3 HB3 2HB . H . . N 0 . . . 1 no no . . . . 10.246 . -7.830 . 22.265 . -0.137 -1.525 0.651 12 . 34165 DCY HG HG HG HG . H . . N 0 . . . 1 no no . . . . 12.986 . -8.009 . 22.545 . -0.893 -0.942 3.171 13 . 34165 DCY HXT HXT HXT HXT . H . . N 0 . . . 1 no yes . . . . 10.231 . -9.667 . 26.432 . -1.356 0.166 -3.160 14 . 34165 DCY stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING N CA no N 1 . 34165 DCY 2 . SING N H no N 2 . 34165 DCY 3 . SING N H2 no N 3 . 34165 DCY 4 . SING CA C no N 4 . 34165 DCY 5 . SING CA CB no N 5 . 34165 DCY 6 . SING CA HA no N 6 . 34165 DCY 7 . DOUB C O no N 7 . 34165 DCY 8 . SING C OXT no N 8 . 34165 DCY 9 . SING CB SG no N 9 . 34165 DCY 10 . SING CB HB2 no N 10 . 34165 DCY 11 . SING CB HB3 no N 11 . 34165 DCY 12 . SING SG HG no N 12 . 34165 DCY 13 . SING OXT HXT no N 13 . 34165 DCY stop_ save_ save_chem_comp_NAL _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_NAL _Chem_comp.Entry_ID 34165 _Chem_comp.ID NAL _Chem_comp.Provenance PDB _Chem_comp.Name BETA-(2-NAPHTHYL)-ALANINE _Chem_comp.Type 'L-PEPTIDE LINKING' _Chem_comp.BMRB_code NAL _Chem_comp.PDB_code NAL _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code A _Chem_comp.Three_letter_code NAL _Chem_comp.Number_atoms_all 29 _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/C13H13NO2/c14-12(13(15)16)8-9-5-6-10-3-1-2-4-11(10)7-9/h1-7,12H,8,14H2,(H,15,16)/t12-/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 ALA _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 yes _Chem_comp.Formula 'C13 H13 N O2' _Chem_comp.Formula_weight 215.248 _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 2ITK _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID ; InChI=1S/C13H13NO2/c14-12(13(15)16)8-9-5-6-10-3-1-2-4-11(10)7-9/h1-7,12H,8,14H2,(H,15,16)/t12-/m0/s1 ; InChI InChI 1.03 34165 NAL JPZXHKDZASGCLU-LBPRGKRZSA-N InChIKey InChI 1.03 34165 NAL N[C@@H](Cc1ccc2ccccc2c1)C(O)=O SMILES_CANONICAL CACTVS 3.370 34165 NAL N[CH](Cc1ccc2ccccc2c1)C(O)=O SMILES CACTVS 3.370 34165 NAL O=C(O)C(N)Cc2ccc1c(cccc1)c2 SMILES ACDLabs 12.01 34165 NAL c1ccc2cc(ccc2c1)CC(C(=O)O)N SMILES 'OpenEye OEToolkits' 1.7.0 34165 NAL c1ccc2cc(ccc2c1)C[C@@H](C(=O)O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.0 34165 NAL stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID '(2S)-2-amino-3-(naphthalen-2-yl)propanoic acid (non-preferred name)' 'SYSTEMATIC NAME' ACDLabs 12.01 34165 NAL '(2S)-2-azanyl-3-naphthalen-2-yl-propanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.7.0 34165 NAL 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 C1 C1 C1 C1 . C . . N 0 . . . 1 yes no . . . . 40.838 . 28.486 . 22.485 . -0.616 0.617 -0.580 1 . 34165 NAL C2 C2 C2 C2 . C . . N 0 . . . 1 yes no . . . . 39.512 . 28.736 . 22.947 . 0.209 -0.463 -0.507 2 . 34165 NAL C3 C3 C3 C3 . C . . N 0 . . . 1 yes no . . . . 38.444 . 28.060 . 22.265 . -0.277 -1.713 -0.129 3 . 34165 NAL C4 C4 C4 C4 . C . . N 0 . . . 1 yes no . . . . 38.645 . 27.166 . 21.158 . -1.592 -1.890 0.178 4 . 34165 NAL C4A C4A C4A C4A . C . . N 0 . . . 1 yes no . . . . 39.985 . 26.941 . 20.710 . -2.474 -0.799 0.113 5 . 34165 NAL C5 C5 C5 C5 . C . . N 0 . . . 1 yes no . . . . 40.308 . 26.077 . 19.612 . -3.837 -0.943 0.422 6 . 34165 NAL C6 C6 C6 C6 . C . . N 0 . . . 1 yes no . . . . 41.647 . 25.860 . 19.177 . -4.662 0.137 0.348 7 . 34165 NAL C7 C7 C7 C7 . C . . N 0 . . . 1 yes no . . . . 42.712 . 26.529 . 19.849 . -4.176 1.387 -0.030 8 . 34165 NAL C8 C8 C8 C8 . C . . N 0 . . . 1 yes no . . . . 42.483 . 27.414 . 20.956 . -2.862 1.564 -0.337 9 . 34165 NAL C8A C8A C8A C8A . C . . N 0 . . . 1 yes no . . . . 41.111 . 27.613 . 21.374 . -1.978 0.474 -0.266 10 . 34165 NAL C9 C9 C9 C9 . C . . N 0 . . . 1 no no . . . . 39.099 . 29.637 . 24.117 . 1.670 -0.304 -0.839 11 . 34165 NAL CA CA CA CA . C . . S 0 . . . 1 no no . . . . 39.037 . 28.749 . 25.417 . 2.446 0.058 0.429 12 . 34165 NAL C C C C . C . . N 0 . . . 1 no no . . . . 39.308 . 29.631 . 26.639 . 3.921 0.096 0.122 13 . 34165 NAL N N N N . N . . N 0 . . . 1 no no . . . . 37.817 . 27.857 . 25.721 . 2.011 1.377 0.908 14 . 34165 NAL O O O O . O . . N 0 . . . 1 no no . . . . 38.129 . 30.095 . 27.173 . 4.471 1.155 -0.068 15 . 34165 NAL OXT OXT OXT OXT . O . . N 0 . . . 1 no yes . . . . 40.467 . 29.850 . 27.268 . 4.623 -1.046 0.059 16 . 34165 NAL H1 H1 H1 H1 . H . . N 0 . . . 1 no no . . . . 41.665 . 28.968 . 22.986 . -0.225 1.580 -0.874 17 . 34165 NAL H3 H3 H3 H3 . H . . N 0 . . . 1 no no . . . . 37.433 . 28.233 . 22.603 . 0.399 -2.553 -0.078 18 . 34165 NAL H4 H4 H4 H4 . H . . N 0 . . . 1 no no . . . . 37.809 . 26.678 . 20.678 . -1.954 -2.865 0.468 19 . 34165 NAL H5 H5 H5 H5 . H . . N 0 . . . 1 no no . . . . 39.506 . 25.572 . 19.095 . -4.228 -1.906 0.716 20 . 34165 NAL H6 H6 H6 H6 . H . . N 0 . . . 1 no no . . . . 41.853 . 25.198 . 18.349 . -5.710 0.023 0.586 21 . 34165 NAL H7 H7 H7 H7 . H . . N 0 . . . 1 no no . . . . 43.725 . 26.364 . 19.514 . -4.852 2.227 -0.081 22 . 34165 NAL H8 H8 H8 H8 . H . . N 0 . . . 1 no no . . . . 43.301 . 27.911 . 21.457 . -2.500 2.539 -0.629 23 . 34165 NAL H91 H91 H91 H91 . H . . N 0 . . . 1 no no . . . . 39.835 . 30.444 . 24.248 . 2.054 -1.240 -1.245 24 . 34165 NAL H92 H92 H92 H92 . H . . N 0 . . . 1 no no . . . . 38.113 . 30.082 . 23.919 . 1.791 0.488 -1.578 25 . 34165 NAL HA HA HA HA . H . . N 0 . . . 1 no no . . . . 39.807 . 27.998 . 25.189 . 2.254 -0.690 1.198 26 . 34165 NAL H H H H . H . . N 0 . . . 1 no no . . . . 37.964 . 27.374 . 26.584 . 2.462 1.611 1.780 27 . 34165 NAL H2 H2 H2 H2 . H . . N 0 . . . 1 no yes . . . . 36.998 . 28.426 . 25.793 . 2.179 2.088 0.212 28 . 34165 NAL HXT HXT HXT HXT . H . . N 0 . . . 1 no yes . . . . 40.307 . 30.338 . 28.067 . 5.566 -0.971 -0.140 29 . 34165 NAL 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 C6 C5 yes N 1 . 34165 NAL 2 . SING C6 C7 yes N 2 . 34165 NAL 3 . SING C5 C4A yes N 3 . 34165 NAL 4 . DOUB C7 C8 yes N 4 . 34165 NAL 5 . DOUB C4A C4 yes N 5 . 34165 NAL 6 . SING C4A C8A yes N 6 . 34165 NAL 7 . SING C8 C8A yes N 7 . 34165 NAL 8 . SING C4 C3 yes N 8 . 34165 NAL 9 . DOUB C8A C1 yes N 9 . 34165 NAL 10 . DOUB C3 C2 yes N 10 . 34165 NAL 11 . SING C1 C2 yes N 11 . 34165 NAL 12 . SING C2 C9 no N 12 . 34165 NAL 13 . SING C9 CA no N 13 . 34165 NAL 14 . SING CA N no N 14 . 34165 NAL 15 . SING CA C no N 15 . 34165 NAL 16 . DOUB C O no N 16 . 34165 NAL 17 . SING C OXT no N 17 . 34165 NAL 18 . SING C1 H1 no N 18 . 34165 NAL 19 . SING C3 H3 no N 19 . 34165 NAL 20 . SING C4 H4 no N 20 . 34165 NAL 21 . SING C5 H5 no N 21 . 34165 NAL 22 . SING C6 H6 no N 22 . 34165 NAL 23 . SING C7 H7 no N 23 . 34165 NAL 24 . SING C8 H8 no N 24 . 34165 NAL 25 . SING C9 H91 no N 25 . 34165 NAL 26 . SING C9 H92 no N 26 . 34165 NAL 27 . SING CA HA no N 27 . 34165 NAL 28 . SING N H no N 28 . 34165 NAL 29 . SING N H2 no N 29 . 34165 NAL 30 . SING OXT HXT no N 30 . 34165 NAL stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 34165 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details '2 mM NA Peptide, 200 mM [U-99% 2H] SDS, 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 . . mM . . . . 34165 1 2 SDS '[U-99% 2H]' . . . . . . 200 . . mM . . . . 34165 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 34165 _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 34165 1 pH 5.5 . pH 34165 1 pressure 1 . atm 34165 1 temperature 298 . K 34165 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 34165 _Software.ID 1 _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' . . 34165 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure calculation' 34165 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 34165 _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' . . 34165 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 34165 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 34165 _Software.ID 3 _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 . . 34165 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 34165 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 34165 _Software.ID 4 _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.' . . 34165 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 34165 4 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 34165 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 34165 _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 . 700 . . . 34165 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 34165 _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 TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34165 1 2 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34165 1 3 '2D DQF-COSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34165 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 34165 _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 0.00 internal direct 1.00 . . . . . 34165 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 34165 _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 TOCSY' . . . 34165 1 2 '2D 1H-1H NOESY' . . . 34165 1 3 '2D DQF-COSY' . . . 34165 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 ACE H1 H 1 2.218 0.000 . . . . . . A 1 ACE H1 . 34165 1 2 . 1 1 1 1 ACE H2 H 1 2.218 0.000 . . . . . . A 1 ACE H2 . 34165 1 3 . 1 1 1 1 ACE H3 H 1 2.218 0.000 . . . . . . A 1 ACE H3 . 34165 1 4 . 1 1 2 2 ARG H H 1 8.119 0.000 . . . . . . A 2 ARG H . 34165 1 5 . 1 1 2 2 ARG HA H 1 4.157 0.000 . . . . . . A 2 ARG HA . 34165 1 6 . 1 1 2 2 ARG HB2 H 1 1.852 0.000 . . . . . . A 2 ARG HB2 . 34165 1 7 . 1 1 2 2 ARG HB3 H 1 1.852 0.000 . . . . . . A 2 ARG HB3 . 34165 1 8 . 1 1 2 2 ARG HG2 H 1 1.728 0.000 . . . . . . A 2 ARG HG2 . 34165 1 9 . 1 1 2 2 ARG HG3 H 1 1.728 0.000 . . . . . . A 2 ARG HG3 . 34165 1 10 . 1 1 2 2 ARG HD2 H 1 3.219 0.000 . . . . . . A 2 ARG HD2 . 34165 1 11 . 1 1 2 2 ARG HD3 H 1 3.219 0.000 . . . . . . A 2 ARG HD3 . 34165 1 12 . 1 1 2 2 ARG HE H 1 7.145 0.001 . . . . . . A 2 ARG HE . 34165 1 13 . 1 1 3 3 ALA H H 1 8.440 0.000 . . . . . . A 3 ALA H . 34165 1 14 . 1 1 3 3 ALA HA H 1 4.376 0.000 . . . . . . A 3 ALA HA . 34165 1 15 . 1 1 3 3 ALA HB1 H 1 1.477 0.001 . . . . . . A 3 ALA HB1 . 34165 1 16 . 1 1 3 3 ALA HB2 H 1 1.477 0.001 . . . . . . A 3 ALA HB2 . 34165 1 17 . 1 1 3 3 ALA HB3 H 1 1.477 0.001 . . . . . . A 3 ALA HB3 . 34165 1 18 . 1 1 4 4 DCY H H 1 7.852 0.000 . . . . . . A 4 DCY H . 34165 1 19 . 1 1 4 4 DCY HA H 1 4.350 0.000 . . . . . . A 4 DCY HA . 34165 1 20 . 1 1 4 4 DCY HB2 H 1 3.168 0.000 . . . . . . A 4 DCY HB2 . 34165 1 21 . 1 1 4 4 DCY HB3 H 1 3.286 0.000 . . . . . . A 4 DCY HB3 . 34165 1 22 . 1 1 5 5 ARG H H 1 8.096 0.000 . . . . . . A 5 ARG H . 34165 1 23 . 1 1 5 5 ARG HA H 1 4.181 0.000 . . . . . . A 5 ARG HA . 34165 1 24 . 1 1 5 5 ARG HB2 H 1 0.959 0.000 . . . . . . A 5 ARG HB2 . 34165 1 25 . 1 1 5 5 ARG HB3 H 1 1.137 0.000 . . . . . . A 5 ARG HB3 . 34165 1 26 . 1 1 5 5 ARG HG2 H 1 0.679 0.000 . . . . . . A 5 ARG HG2 . 34165 1 27 . 1 1 5 5 ARG HG3 H 1 0.851 0.000 . . . . . . A 5 ARG HG3 . 34165 1 28 . 1 1 5 5 ARG HD2 H 1 2.352 0.000 . . . . . . A 5 ARG HD2 . 34165 1 29 . 1 1 5 5 ARG HD3 H 1 2.565 0.002 . . . . . . A 5 ARG HD3 . 34165 1 30 . 1 1 5 5 ARG HE H 1 6.663 0.000 . . . . . . A 5 ARG HE . 34165 1 31 . 1 1 6 6 NAL H H 1 8.240 0.000 . . . . . . A 6 NAL H . 34165 1 32 . 1 1 6 6 NAL H1 H 1 7.745 0.000 . . . . . . A 6 NAL H1 . 34165 1 33 . 1 1 6 6 NAL H3 H 1 7.441 0.001 . . . . . . A 6 NAL H3 . 34165 1 34 . 1 1 6 6 NAL H4 H 1 7.797 0.000 . . . . . . A 6 NAL H4 . 34165 1 35 . 1 1 6 6 NAL H5 H 1 7.377 0.000 . . . . . . A 6 NAL H5 . 34165 1 36 . 1 1 6 6 NAL H6 H 1 7.714 0.001 . . . . . . A 6 NAL H6 . 34165 1 37 . 1 1 6 6 NAL H91 H 1 3.084 0.001 . . . . . . A 6 NAL H91 . 34165 1 38 . 1 1 6 6 NAL H92 H 1 3.255 0.000 . . . . . . A 6 NAL H92 . 34165 1 39 . 1 1 6 6 NAL HA H 1 4.919 0.003 . . . . . . A 6 NAL HA . 34165 1 40 . 1 1 7 7 HIS H H 1 8.560 0.002 . . . . . . A 7 HIS H . 34165 1 41 . 1 1 7 7 HIS HA H 1 4.561 0.002 . . . . . . A 7 HIS HA . 34165 1 42 . 1 1 7 7 HIS HB2 H 1 2.940 0.000 . . . . . . A 7 HIS HB2 . 34165 1 43 . 1 1 7 7 HIS HB3 H 1 3.422 0.000 . . . . . . A 7 HIS HB3 . 34165 1 44 . 1 1 7 7 HIS HD2 H 1 7.183 0.000 . . . . . . A 7 HIS HD2 . 34165 1 45 . 1 1 7 7 HIS HE1 H 1 8.489 0.001 . . . . . . A 7 HIS HE1 . 34165 1 46 . 1 1 8 8 LE1 H9 H 1 1.137 0.001 . . . . . . A 8 LE1 H9 . 34165 1 47 . 1 1 8 8 LE1 H9A H 1 1.137 0.001 . . . . . . A 8 LE1 H9A . 34165 1 48 . 1 1 8 8 LE1 H9B H 1 1.137 0.001 . . . . . . A 8 LE1 H9B . 34165 1 49 . 1 1 8 8 LE1 HA H 1 4.337 0.003 . . . . . . A 8 LE1 HA . 34165 1 50 . 1 1 8 8 LE1 HN H 1 7.743 0.001 . . . . . . A 8 LE1 HN . 34165 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 34165 _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 2 _Spectral_peak_list.Experiment_name '2D 1H-1H NOESY' _Spectral_peak_list.Experiment_class . _Spectral_peak_list.Experiment_type . _Spectral_peak_list.Number_of_spectral_dimensions 2 _Spectral_peak_list.Chemical_shift_list . _Spectral_peak_list.Assigned_chem_shift_list_ID 1 _Spectral_peak_list.Assigned_chem_shift_list_label $assigned_chemical_shifts_1 _Spectral_peak_list.Details . _Spectral_peak_list.Text_data_format text _Spectral_peak_list.Text_data ; # Number of dimensions 2 # INAME 1 H1y # INAME 2 H1x 11 1.137 6.663 1 U 1.989e+03 0.00e+00 - 0 60 71 0 23 4.376 8.440 1 U 9.613e+03 0.00e+00 - 0 38 36 0 24 1.477 8.440 1 U 1.666e+04 0.00e+00 - 0 39 36 0 26 4.157 8.119 1 U 8.609e+03 0.00e+00 - 0 10 8 0 27 2.218 8.119 1 U 1.763e+04 0.00e+00 - 0 5 8 0 28 1.852 8.119 1 U 1.695e+04 0.00e+00 - 0 14 8 0 29 1.728 8.119 1 U 1.113e+04 0.00e+00 - 0 18 8 0 30 4.157 8.440 1 U 1.009e+04 0.00e+00 - 0 10 36 0 31 1.852 8.440 1 U 5.689e+03 0.00e+00 - 0 14 36 0 32 1.728 8.440 1 U 2.364e+03 0.00e+00 - 0 18 36 0 33 4.351 7.852 1 U 1.136e+04 0.00e+00 - 0 0 46 0 34 3.286 7.852 1 U 1.369e+04 0.00e+00 - 0 51 46 0 35 3.168 7.852 1 U 7.032e+03 0.00e+00 - 0 50 46 0 36 1.480 7.852 1 U 6.942e+03 0.00e+00 - 0 39 46 0 37 4.181 8.096 1 U 4.570e+03 0.00e+00 - 0 57 55 0 38 1.137 8.096 1 U 7.420e+03 0.00e+00 - 0 60 55 0 39 0.959 8.096 1 U 5.510e+03 0.00e+00 - 0 59 55 0 40 0.851 8.096 1 U 2.632e+03 0.00e+00 - 0 64 55 0 41 0.959 6.663 1 U 2.083e+03 0.00e+00 - 0 59 71 0 43 0.851 6.663 1 U 3.970e+03 0.00e+00 - 0 64 71 0 44 2.352 6.663 1 U 7.454e+03 0.00e+00 - 0 67 71 0 45 2.564 6.663 1 U 7.204e+03 0.00e+00 - 0 68 71 0 46 1.728 7.146 1 U 9.317e+03 0.00e+00 - 0 18 24 0 47 1.852 7.146 1 U 6.002e+03 0.00e+00 - 0 14 24 0 48 3.219 7.146 1 U 1.274e+04 0.00e+00 - 0 22 24 0 52 4.920 8.240 1 U 4.957e+03 0.00e+00 - 0 85 83 0 53 3.255 8.240 1 U 4.500e+03 0.00e+00 - 0 88 83 0 54 3.083 8.240 1 U 7.147e+03 0.00e+00 - 0 87 83 0 56 1.137 8.240 1 U 4.466e+03 0.00e+00 - 0 60 83 0 57 0.959 8.240 1 U 3.989e+03 0.00e+00 - 0 59 83 0 58 1.477 8.096 1 U 3.915e+03 0.00e+00 - 0 39 55 0 59 1.477 7.745 1 U 3.877e+03 0.00e+00 - 0 39 106 0 60 2.218 8.440 1 U 1.449e+03 0.00e+00 - 0 5 36 0 62 4.376 7.855 1 U 4.760e+03 0.00e+00 - 0 38 0 0 63 4.350 8.096 1 U 3.451e+03 0.00e+00 - 0 48 55 0 64 4.181 8.240 1 U 4.244e+03 0.00e+00 - 0 57 83 0 65 4.922 8.560 1 U 9.715e+03 0.00e+00 - 0 85 109 0 66 4.562 8.560 1 U 1.168e+04 0.00e+00 - 0 111 109 0 67 4.562 7.742 1 U 1.886e+04 0.00e+00 - 0 111 0 0 68 4.339 7.742 1 U 6.733e+03 0.00e+00 - 0 129 127 0 69 1.852 7.852 1 U 1.431e+03 0.00e+00 - 0 14 46 0 70 3.286 8.096 1 U 2.239e+03 0.00e+00 - 0 51 55 0 71 3.168 8.096 1 U 2.055e+03 0.00e+00 - 0 50 55 0 72 4.340 8.560 1 U 2.358e+03 0.00e+00 - 0 0 109 0 73 3.255 8.561 1 U 5.488e+03 0.00e+00 - 0 88 109 0 74 3.083 8.561 1 U 7.215e+03 0.00e+00 - 0 87 109 0 75 3.422 8.561 1 U 4.187e+03 0.00e+00 - 0 114 109 0 76 2.940 8.561 1 U 4.898e+03 0.00e+00 - 0 113 109 0 77 3.255 7.745 1 U 1.163e+04 0.00e+00 - 0 88 106 0 78 3.083 7.745 1 U 1.904e+04 0.00e+00 - 0 87 106 0 79 2.940 7.742 1 U 2.603e+03 0.00e+00 - 0 113 127 0 80 3.422 7.742 1 U 1.960e+03 0.00e+00 - 0 114 127 0 81 1.852 7.744 1 U 1.248e+03 0.00e+00 - 0 14 106 0 83 0.959 7.743 1 U 3.254e+03 0.00e+00 - 0 59 0 0 84 4.920 7.742 1 U 7.340e+03 0.00e+00 - 0 85 0 0 85 3.083 8.096 1 U 2.088e+03 0.00e+00 - 0 0 0 0 86 3.219 8.119 1 U 1.801e+03 0.00e+00 - 0 22 8 0 87 3.083 7.440 1 U 7.011e+03 0.00e+00 - 0 87 100 0 88 3.255 7.440 1 U 8.227e+03 0.00e+00 - 0 88 100 0 89 4.920 7.440 1 U 1.292e+04 0.00e+00 - 0 85 100 0 90 4.562 7.183 1 U 6.364e+03 0.00e+00 - 0 111 122 0 91 3.422 7.183 1 U 3.331e+03 0.00e+00 - 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0 10 0 0 283 7.143 8.119 1 U 8.261e+02 0.00e+00 - 0 24 8 0 284 8.119 7.146 1 U 8.412e+02 0.00e+00 - 0 8 24 0 285 1.477 3.167 1 U 9.329e+03 0.00e+00 - 0 39 0 0 286 1.477 3.286 1 U 7.874e+03 0.00e+00 - 0 39 0 0 287 8.440 8.440 1 U 1.900e+05 0.00e+00 - 0 36 36 0 288 8.119 8.440 1 U 6.452e+03 0.00e+00 - 0 8 36 0 289 7.852 4.376 1 U 4.691e+03 0.00e+00 - 0 46 38 0 291 1.852 3.089 1 U 6.392e+02 0.00e+00 - 0 0 0 0 292 1.728 7.745 1 U 4.719e+02 0.00e+00 - 0 18 106 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 17 ppm . . . 4.76 . . 34165 1 2 . . H 1 H-aliphatic . folded 17 ppm . . . 4.76 . . 34165 1 stop_ save_