data_34138 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 34138 _Entry.Title ; NMR structure of an EphA2-Sam fragment ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2017-05-12 _Entry.Accession_date 2017-12-12 _Entry.Last_release_date 2017-12-12 _Entry.Original_release_date 2017-12-12 _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 F. Mercurio F. A. . . 34138 2 M. Leone M. . . . 34138 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'Ephrin receptor' . 34138 NMR . 34138 'Sam domain' . 34138 TFE . 34138 'signaling protein' . 34138 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 34138 spectral_peak_list 1 34138 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 202 34138 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 . . 2018-02-26 2017-05-12 update BMRB 'update entry citation' 34138 1 . . 2017-12-13 2017-05-12 original author 'original release' 34138 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 5NZ9 'BMRB Entry Tracking System' 34138 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 34138 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 29234063 _Citation.Full_citation . _Citation.Title ; The Sam-Sam interaction between Ship2 and the EphA2 receptor: design and analysis of peptide inhibitors ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Sci. Rep.' _Citation.Journal_name_full . _Citation.Journal_volume 7 _Citation.Journal_issue 1 _Citation.Journal_ASTM . _Citation.Journal_ISSN 2045-2322 _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 17474 _Citation.Page_last 17474 _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 F. Mercurio F. A. . . 34138 1 2 C. 'Di Natale' C. . . . 34138 1 3 L. Pirone L. . . . 34138 1 4 R. Iannitti R. . . . 34138 1 5 D. Marasco D. . . . 34138 1 6 E. Pedone E. M. . . 34138 1 7 R. Palumbo R. . . . 34138 1 8 M. Leone M. . . . 34138 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 34138 _Assembly.ID 1 _Assembly.Name 'Ephrin type-A receptor 2 (E.C.2.7.10.1)' _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 . . . . . . 34138 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 34138 _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 ; XKRIGVRLPGHQKRIAYSLL GLKDQVX ; _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 27 _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 2.7.10.1 _Entity.Calc_isoelectric_point . _Entity.Formula_weight 2887.45 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details 'Fragment 945-969 of Human EphA2 receptor (Uniprot entry P29317)' _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'Epithelial cell kinase' na 34138 1 'Tyrosine-protein kinase receptor ECK' na 34138 1 stop_ 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 . 34138 1 2 . LYS . 34138 1 3 . ARG . 34138 1 4 . ILE . 34138 1 5 . GLY . 34138 1 6 . VAL . 34138 1 7 . ARG . 34138 1 8 . LEU . 34138 1 9 . PRO . 34138 1 10 . GLY . 34138 1 11 . HIS . 34138 1 12 . GLN . 34138 1 13 . LYS . 34138 1 14 . ARG . 34138 1 15 . ILE . 34138 1 16 . ALA . 34138 1 17 . TYR . 34138 1 18 . SER . 34138 1 19 . LEU . 34138 1 20 . LEU . 34138 1 21 . GLY . 34138 1 22 . LEU . 34138 1 23 . LYS . 34138 1 24 . ASP . 34138 1 25 . GLN . 34138 1 26 . VAL . 34138 1 27 . NH2 . 34138 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 34138 1 . LYS 2 2 34138 1 . ARG 3 3 34138 1 . ILE 4 4 34138 1 . GLY 5 5 34138 1 . VAL 6 6 34138 1 . ARG 7 7 34138 1 . LEU 8 8 34138 1 . PRO 9 9 34138 1 . GLY 10 10 34138 1 . HIS 11 11 34138 1 . GLN 12 12 34138 1 . LYS 13 13 34138 1 . ARG 14 14 34138 1 . ILE 15 15 34138 1 . ALA 16 16 34138 1 . TYR 17 17 34138 1 . SER 18 18 34138 1 . LEU 19 19 34138 1 . LEU 20 20 34138 1 . GLY 21 21 34138 1 . LEU 22 22 34138 1 . LYS 23 23 34138 1 . ASP 24 24 34138 1 . GLN 25 25 34138 1 . VAL 26 26 34138 1 . NH2 27 27 34138 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 34138 _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 . . 'no natural source' . . . . . . . . . . . . . . . . . . . . . . 34138 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 34138 _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' . . . . . . . . . . . . . . . . 34138 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_ACE _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_ACE _Chem_comp.Entry_ID 34138 _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 34138 ACE CC=O SMILES 'OpenEye OEToolkits' 1.5.0 34138 ACE CC=O SMILES_CANONICAL CACTVS 3.341 34138 ACE CC=O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 34138 ACE IKHGUXGNUITLKF-UHFFFAOYSA-N InChIKey InChI 1.03 34138 ACE InChI=1S/C2H4O/c1-2-3/h2H,1H3 InChI InChI 1.03 34138 ACE O=CC SMILES ACDLabs 10.04 34138 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 34138 ACE ethanal 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 34138 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 . 34138 ACE O O O O . O . . N 0 . . . 1 no no . . . . 1.973 . -10.223 . 6.862 . -1.113 -0.252 0.000 2 . 34138 ACE CH3 CH3 CH3 CH3 . C . . N 0 . . . 1 no no . . . . -0.322 . -10.677 . 7.405 . 1.241 -0.167 0.000 3 . 34138 ACE H H H H . H . . N 0 . . . 1 no no . . . . 0.685 . -9.453 . 5.669 . -0.240 1.528 0.000 4 . 34138 ACE H1 H1 H1 1H . H . . N 0 . . . 1 no no . . . . -1.191 . -10.444 . 7.018 . 1.360 -0.785 0.890 5 . 34138 ACE H2 H2 H2 2H . H . . N 0 . . . 1 no no . . . . -0.269 . -10.331 . 8.320 . 1.360 -0.785 -0.890 6 . 34138 ACE H3 H3 H3 3H . H . . N 0 . . . 1 no no . . . . -0.221 . -11.652 . 7.418 . 1.995 0.620 0.000 7 . 34138 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 . 34138 ACE 2 . SING C CH3 no N 2 . 34138 ACE 3 . SING C H no N 3 . 34138 ACE 4 . SING CH3 H1 no N 4 . 34138 ACE 5 . SING CH3 H2 no N 5 . 34138 ACE 6 . SING CH3 H3 no N 6 . 34138 ACE stop_ save_ save_chem_comp_NH2 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_NH2 _Chem_comp.Entry_ID 34138 _Chem_comp.ID NH2 _Chem_comp.Provenance PDB _Chem_comp.Name 'AMINO GROUP' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code NH2 _Chem_comp.PDB_code NH2 _Chem_comp.Ambiguous_flag yes _Chem_comp.Initial_date 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code NH2 _Chem_comp.Number_atoms_all 3 _Chem_comp.Number_atoms_nh 1 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1/H3N/h1H3 _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'H2 N' _Chem_comp.Formula_weight 16.023 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details 'OpenEye OEToolkits' _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 2FLY _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID InChI=1/H3N/h1H3 InChI InChI 1.02b 34138 NH2 N SMILES ACDLabs 10.04 34138 NH2 QGZKDVFQNNGYKY-UHFFFAOYAF InChIKey InChI 1.02b 34138 NH2 [NH2] SMILES CACTVS 3.341 34138 NH2 [NH2] SMILES 'OpenEye OEToolkits' 1.5.0 34138 NH2 [NH2] SMILES_CANONICAL CACTVS 3.341 34138 NH2 [NH2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 34138 NH2 stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID ammonia 'SYSTEMATIC NAME' ACDLabs 10.04 34138 NH2 l^{2}-azane 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 34138 NH2 stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID N N N N . N . . N 0 . . . 1 no no . . . . 10.091 . 8.978 . -7.810 . 0.000 0.000 0.000 1 . 34138 NH2 HN1 HN1 HN1 1HN . H . . N 0 . . . 1 no no . . . . 9.517 . 8.769 . -7.044 . -0.385 -0.545 -0.771 2 . 34138 NH2 HN2 HN2 HN2 2HN . H . . N 0 . . . 1 no no . . . . 10.323 . 9.890 . -8.082 . 1.020 0.000 0.000 3 . 34138 NH2 stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING N HN1 no N 1 . 34138 NH2 2 . SING N HN2 no N 2 . 34138 NH2 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 34138 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details '830 uM Peptide fragment of EphA2-Sam, trifluoroethanol/water' _Sample.Aggregate_sample_number . _Sample.Solvent_system trifluoroethanol/water _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 fragment of EphA2-Sam' 'natural abundance' . . 1 $entity_1 . . 830 . . uM . . . . 34138 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 34138 _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 pH 3.5 . pH 34138 1 pressure 1 . atm 34138 1 temperature 298 . K 34138 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 34138 _Software.ID 1 _Software.Type . _Software.Name CYANA _Software.Version 2.1 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 34138 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 34138 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 34138 _Software.ID 2 _Software.Type . _Software.Name VNMRJ _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Varian . . 34138 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 34138 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 34138 _Software.ID 3 _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.' . . 34138 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 34138 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 34138 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details 'Cold probe' _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 34138 _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 . . . 34138 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 34138 _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 . . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34138 1 2 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 . . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34138 1 3 '2D DQF-COSY' no . . . . . . . . . . 1 $sample_1 . . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34138 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 34138 _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 0.000 internal direct 1.0 . . . . . 34138 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 34138 _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' . . . 34138 1 2 '2D 1H-1H NOESY' . . . 34138 1 3 '2D DQF-COSY' . . . 34138 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 2.05 0.01 . 1 . . . . A 1 ACE H1 . 34138 1 2 . 1 1 2 2 LYS H H 1 7.88 0.01 . 1 . . . . A 2 LYS H . 34138 1 3 . 1 1 2 2 LYS HA H 1 4.27 0.01 . 1 . . . . A 2 LYS HA . 34138 1 4 . 1 1 2 2 LYS HB2 H 1 1.84 0.01 . 1 . . . . A 2 LYS HB2 . 34138 1 5 . 1 1 2 2 LYS HB3 H 1 1.84 0.01 . 1 . . . . A 2 LYS HB3 . 34138 1 6 . 1 1 2 2 LYS HG2 H 1 1.52 0.01 . 2 . . . . A 2 LYS HG2 . 34138 1 7 . 1 1 2 2 LYS HG3 H 1 1.45 0.01 . 2 . . . . A 2 LYS HG3 . 34138 1 8 . 1 1 2 2 LYS HD2 H 1 1.72 0.01 . 1 . . . . A 2 LYS HD2 . 34138 1 9 . 1 1 2 2 LYS HD3 H 1 1.72 0.01 . 1 . . . . A 2 LYS HD3 . 34138 1 10 . 1 1 2 2 LYS HE2 H 1 3.00 0.01 . 1 . . . . A 2 LYS HE2 . 34138 1 11 . 1 1 2 2 LYS HE3 H 1 3.00 0.01 . 1 . . . . A 2 LYS HE3 . 34138 1 12 . 1 1 3 3 ARG H H 1 8.10 0.01 . 1 . . . . A 3 ARG H . 34138 1 13 . 1 1 3 3 ARG HA H 1 4.39 0.01 . 1 . . . . A 3 ARG HA . 34138 1 14 . 1 1 3 3 ARG HB2 H 1 1.90 0.01 . 2 . . . . A 3 ARG HB2 . 34138 1 15 . 1 1 3 3 ARG HB3 H 1 1.79 0.01 . 2 . . . . A 3 ARG HB3 . 34138 1 16 . 1 1 3 3 ARG HG2 H 1 1.70 0.01 . 2 . . . . A 3 ARG HG2 . 34138 1 17 . 1 1 3 3 ARG HG3 H 1 1.63 0.01 . 2 . . . . A 3 ARG HG3 . 34138 1 18 . 1 1 3 3 ARG HD2 H 1 3.20 0.01 . 1 . . . . A 3 ARG HD2 . 34138 1 19 . 1 1 3 3 ARG HD3 H 1 3.20 0.01 . 1 . . . . A 3 ARG HD3 . 34138 1 20 . 1 1 3 3 ARG HE H 1 7.15 0.01 . 1 . . . . A 3 ARG HE . 34138 1 21 . 1 1 4 4 ILE H H 1 7.78 0.01 . 1 . . . . A 4 ILE H . 34138 1 22 . 1 1 4 4 ILE HA H 1 4.20 0.01 . 1 . . . . A 4 ILE HA . 34138 1 23 . 1 1 4 4 ILE HB H 1 1.90 0.01 . 1 . . . . A 4 ILE HB . 34138 1 24 . 1 1 4 4 ILE HG12 H 1 1.52 0.01 . 2 . . . . A 4 ILE HG12 . 34138 1 25 . 1 1 4 4 ILE HG13 H 1 1.21 0.01 . 2 . . . . A 4 ILE HG13 . 34138 1 26 . 1 1 4 4 ILE HG21 H 1 0.96 0.01 . 1 . . . . A 4 ILE HG21 . 34138 1 27 . 1 1 4 4 ILE HG22 H 1 0.96 0.01 . 1 . . . . A 4 ILE HG22 . 34138 1 28 . 1 1 4 4 ILE HG23 H 1 0.96 0.01 . 1 . . . . A 4 ILE HG23 . 34138 1 29 . 1 1 4 4 ILE HD11 H 1 0.91 0.01 . 1 . . . . A 4 ILE HD11 . 34138 1 30 . 1 1 4 4 ILE HD12 H 1 0.91 0.01 . 1 . . . . A 4 ILE HD12 . 34138 1 31 . 1 1 4 4 ILE HD13 H 1 0.91 0.01 . 1 . . . . A 4 ILE HD13 . 34138 1 32 . 1 1 5 5 GLY H H 1 8.11 0.01 . 1 . . . . A 5 GLY H . 34138 1 33 . 1 1 5 5 GLY HA2 H 1 3.97 0.01 . 2 . . . . A 5 GLY HA2 . 34138 1 34 . 1 1 5 5 GLY HA3 H 1 3.94 0.01 . 2 . . . . A 5 GLY HA3 . 34138 1 35 . 1 1 6 6 VAL H H 1 7.59 0.01 . 1 . . . . A 6 VAL H . 34138 1 36 . 1 1 6 6 VAL HA H 1 4.09 0.01 . 1 . . . . A 6 VAL HA . 34138 1 37 . 1 1 6 6 VAL HB H 1 2.09 0.01 . 1 . . . . A 6 VAL HB . 34138 1 38 . 1 1 6 6 VAL HG11 H 1 0.96 0.01 . 1 . . . . A 6 VAL HG11 . 34138 1 39 . 1 1 6 6 VAL HG12 H 1 0.96 0.01 . 1 . . . . A 6 VAL HG12 . 34138 1 40 . 1 1 6 6 VAL HG13 H 1 0.96 0.01 . 1 . . . . A 6 VAL HG13 . 34138 1 41 . 1 1 6 6 VAL HG21 H 1 0.96 0.01 . 1 . . . . A 6 VAL HG21 . 34138 1 42 . 1 1 6 6 VAL HG22 H 1 0.96 0.01 . 1 . . . . A 6 VAL HG22 . 34138 1 43 . 1 1 6 6 VAL HG23 H 1 0.96 0.01 . 1 . . . . A 6 VAL HG23 . 34138 1 44 . 1 1 7 7 ARG H H 1 8.01 0.01 . 1 . . . . A 7 ARG H . 34138 1 45 . 1 1 7 7 ARG HA H 1 4.45 0.01 . 1 . . . . A 7 ARG HA . 34138 1 46 . 1 1 7 7 ARG HB2 H 1 1.87 0.01 . 2 . . . . A 7 ARG HB2 . 34138 1 47 . 1 1 7 7 ARG HB3 H 1 1.80 0.01 . 2 . . . . A 7 ARG HB3 . 34138 1 48 . 1 1 7 7 ARG HG2 H 1 1.69 0.01 . 2 . . . . A 7 ARG HG2 . 34138 1 49 . 1 1 7 7 ARG HG3 H 1 1.63 0.01 . 2 . . . . A 7 ARG HG3 . 34138 1 50 . 1 1 7 7 ARG HD2 H 1 3.20 0.01 . 1 . . . . A 7 ARG HD2 . 34138 1 51 . 1 1 7 7 ARG HD3 H 1 3.20 0.01 . 1 . . . . A 7 ARG HD3 . 34138 1 52 . 1 1 7 7 ARG HE H 1 7.16 0.01 . 1 . . . . A 7 ARG HE . 34138 1 53 . 1 1 8 8 LEU H H 1 7.89 0.01 . 1 . . . . A 8 LEU H . 34138 1 54 . 1 1 8 8 LEU HA H 1 4.69 0.01 . 1 . . . . A 8 LEU HA . 34138 1 55 . 1 1 8 8 LEU HB2 H 1 1.62 0.01 . 2 . . . . A 8 LEU HB2 . 34138 1 56 . 1 1 8 8 LEU HB3 H 1 1.63 0.01 . 2 . . . . A 8 LEU HB3 . 34138 1 57 . 1 1 8 8 LEU HG H 1 1.53 0.01 . 1 . . . . A 8 LEU HG . 34138 1 58 . 1 1 8 8 LEU HD11 H 1 0.93 0.01 . 1 . . . . A 8 LEU HD11 . 34138 1 59 . 1 1 8 8 LEU HD12 H 1 0.93 0.01 . 1 . . . . A 8 LEU HD12 . 34138 1 60 . 1 1 8 8 LEU HD13 H 1 0.93 0.01 . 1 . . . . A 8 LEU HD13 . 34138 1 61 . 1 1 8 8 LEU HD21 H 1 0.93 0.01 . 1 . . . . A 8 LEU HD21 . 34138 1 62 . 1 1 8 8 LEU HD22 H 1 0.93 0.01 . 1 . . . . A 8 LEU HD22 . 34138 1 63 . 1 1 8 8 LEU HD23 H 1 0.93 0.01 . 1 . . . . A 8 LEU HD23 . 34138 1 64 . 1 1 9 9 PRO HA H 1 4.46 0.01 . 1 . . . . A 9 PRO HA . 34138 1 65 . 1 1 9 9 PRO HB2 H 1 2.32 0.01 . 2 . . . . A 9 PRO HB2 . 34138 1 66 . 1 1 9 9 PRO HB3 H 1 1.99 0.01 . 2 . . . . A 9 PRO HB3 . 34138 1 67 . 1 1 9 9 PRO HG2 H 1 2.13 0.01 . 2 . . . . A 9 PRO HG2 . 34138 1 68 . 1 1 9 9 PRO HG3 H 1 2.07 0.01 . 2 . . . . A 9 PRO HG3 . 34138 1 69 . 1 1 9 9 PRO HD2 H 1 3.86 0.01 . 2 . . . . A 9 PRO HD2 . 34138 1 70 . 1 1 9 9 PRO HD3 H 1 3.68 0.01 . 2 . . . . A 9 PRO HD3 . 34138 1 71 . 1 1 10 10 GLY H H 1 8.27 0.01 . 1 . . . . A 10 GLY H . 34138 1 72 . 1 1 10 10 GLY HA2 H 1 4.01 0.01 . 2 . . . . A 10 GLY HA2 . 34138 1 73 . 1 1 10 10 GLY HA3 H 1 3.92 0.01 . 2 . . . . A 10 GLY HA3 . 34138 1 74 . 1 1 11 11 HIS H H 1 8.23 0.01 . 1 . . . . A 11 HIS H . 34138 1 75 . 1 1 11 11 HIS HA H 1 4.59 0.01 . 1 . . . . A 11 HIS HA . 34138 1 76 . 1 1 11 11 HIS HB2 H 1 3.36 0.01 . 2 . . . . A 11 HIS HB2 . 34138 1 77 . 1 1 11 11 HIS HB3 H 1 3.27 0.01 . 2 . . . . A 11 HIS HB3 . 34138 1 78 . 1 1 11 11 HIS HD2 H 1 7.22 0.01 . 1 . . . . A 11 HIS HD2 . 34138 1 79 . 1 1 11 11 HIS HE1 H 1 8.39 0.01 . 1 . . . . A 11 HIS HE1 . 34138 1 80 . 1 1 12 12 GLN H H 1 8.53 0.01 . 1 . . . . A 12 GLN H . 34138 1 81 . 1 1 12 12 GLN HA H 1 4.18 0.01 . 1 . . . . A 12 GLN HA . 34138 1 82 . 1 1 12 12 GLN HB2 H 1 2.16 0.01 . 2 . . . . A 12 GLN HB2 . 34138 1 83 . 1 1 12 12 GLN HB3 H 1 2.11 0.01 . 2 . . . . A 12 GLN HB3 . 34138 1 84 . 1 1 12 12 GLN HG2 H 1 2.43 0.01 . 1 . . . . A 12 GLN HG2 . 34138 1 85 . 1 1 12 12 GLN HG3 H 1 2.43 0.01 . 1 . . . . A 12 GLN HG3 . 34138 1 86 . 1 1 12 12 GLN HE21 H 1 7.27 0.01 . 2 . . . . A 12 GLN HE21 . 34138 1 87 . 1 1 12 12 GLN HE22 H 1 6.64 0.01 . 2 . . . . A 12 GLN HE22 . 34138 1 88 . 1 1 13 13 LYS H H 1 8.11 0.01 . 1 . . . . A 13 LYS H . 34138 1 89 . 1 1 13 13 LYS HA H 1 4.13 0.01 . 1 . . . . A 13 LYS HA . 34138 1 90 . 1 1 13 13 LYS HB2 H 1 1.86 0.01 . 1 . . . . A 13 LYS HB2 . 34138 1 91 . 1 1 13 13 LYS HB3 H 1 1.86 0.01 . 1 . . . . A 13 LYS HB3 . 34138 1 92 . 1 1 13 13 LYS HG2 H 1 1.52 0.01 . 2 . . . . A 13 LYS HG2 . 34138 1 93 . 1 1 13 13 LYS HG3 H 1 1.42 0.01 . 2 . . . . A 13 LYS HG3 . 34138 1 94 . 1 1 13 13 LYS HD2 H 1 1.72 0.01 . 1 . . . . A 13 LYS HD2 . 34138 1 95 . 1 1 13 13 LYS HD3 H 1 1.72 0.01 . 1 . . . . A 13 LYS HD3 . 34138 1 96 . 1 1 13 13 LYS HE2 H 1 2.99 0.01 . 1 . . . . A 13 LYS HE2 . 34138 1 97 . 1 1 13 13 LYS HE3 H 1 2.99 0.01 . 1 . . . . A 13 LYS HE3 . 34138 1 98 . 1 1 14 14 ARG H H 1 7.88 0.01 . 1 . . . . A 14 ARG H . 34138 1 99 . 1 1 14 14 ARG HA H 1 4.21 0.01 . 1 . . . . A 14 ARG HA . 34138 1 100 . 1 1 14 14 ARG HB2 H 1 1.93 0.01 . 1 . . . . A 14 ARG HB2 . 34138 1 101 . 1 1 14 14 ARG HB3 H 1 1.93 0.01 . 1 . . . . A 14 ARG HB3 . 34138 1 102 . 1 1 14 14 ARG HG2 H 1 1.74 0.01 . 2 . . . . A 14 ARG HG2 . 34138 1 103 . 1 1 14 14 ARG HG3 H 1 1.71 0.01 . 2 . . . . A 14 ARG HG3 . 34138 1 104 . 1 1 14 14 ARG HD2 H 1 3.22 0.01 . 1 . . . . A 14 ARG HD2 . 34138 1 105 . 1 1 14 14 ARG HD3 H 1 3.22 0.01 . 1 . . . . A 14 ARG HD3 . 34138 1 106 . 1 1 14 14 ARG HE H 1 7.22 0.01 . 1 . . . . A 14 ARG HE . 34138 1 107 . 1 1 15 15 ILE H H 1 7.86 0.01 . 1 . . . . A 15 ILE H . 34138 1 108 . 1 1 15 15 ILE HA H 1 3.92 0.01 . 1 . . . . A 15 ILE HA . 34138 1 109 . 1 1 15 15 ILE HB H 1 1.93 0.01 . 1 . . . . A 15 ILE HB . 34138 1 110 . 1 1 15 15 ILE HG12 H 1 1.61 0.01 . 2 . . . . A 15 ILE HG12 . 34138 1 111 . 1 1 15 15 ILE HG13 H 1 1.19 0.01 . 2 . . . . A 15 ILE HG13 . 34138 1 112 . 1 1 15 15 ILE HG21 H 1 0.92 0.01 . 1 . . . . A 15 ILE HG21 . 34138 1 113 . 1 1 15 15 ILE HG22 H 1 0.92 0.01 . 1 . . . . A 15 ILE HG22 . 34138 1 114 . 1 1 15 15 ILE HG23 H 1 0.92 0.01 . 1 . . . . A 15 ILE HG23 . 34138 1 115 . 1 1 15 15 ILE HD11 H 1 0.88 0.01 . 1 . . . . A 15 ILE HD11 . 34138 1 116 . 1 1 15 15 ILE HD12 H 1 0.88 0.01 . 1 . . . . A 15 ILE HD12 . 34138 1 117 . 1 1 15 15 ILE HD13 H 1 0.88 0.01 . 1 . . . . A 15 ILE HD13 . 34138 1 118 . 1 1 16 16 ALA H H 1 8.00 0.01 . 1 . . . . A 16 ALA H . 34138 1 119 . 1 1 16 16 ALA HA H 1 4.14 0.01 . 1 . . . . A 16 ALA HA . 34138 1 120 . 1 1 16 16 ALA HB1 H 1 1.45 0.01 . 1 . . . . A 16 ALA HB1 . 34138 1 121 . 1 1 16 16 ALA HB2 H 1 1.45 0.01 . 1 . . . . A 16 ALA HB2 . 34138 1 122 . 1 1 16 16 ALA HB3 H 1 1.45 0.01 . 1 . . . . A 16 ALA HB3 . 34138 1 123 . 1 1 17 17 TYR H H 1 8.15 0.01 . 1 . . . . A 17 TYR H . 34138 1 124 . 1 1 17 17 TYR HA H 1 4.35 0.01 . 1 . . . . A 17 TYR HA . 34138 1 125 . 1 1 17 17 TYR HB2 H 1 3.14 0.01 . 1 . . . . A 17 TYR HB2 . 34138 1 126 . 1 1 17 17 TYR HB3 H 1 3.14 0.01 . 1 . . . . A 17 TYR HB3 . 34138 1 127 . 1 1 17 17 TYR HD1 H 1 7.13 0.01 . 3 . . . . A 17 TYR HD1 . 34138 1 128 . 1 1 17 17 TYR HD2 H 1 7.13 0.01 . 3 . . . . A 17 TYR HD2 . 34138 1 129 . 1 1 17 17 TYR HE1 H 1 6.81 0.01 . 3 . . . . A 17 TYR HE1 . 34138 1 130 . 1 1 17 17 TYR HE2 H 1 6.81 0.01 . 3 . . . . A 17 TYR HE2 . 34138 1 131 . 1 1 18 18 SER H H 1 7.97 0.01 . 1 . . . . A 18 SER H . 34138 1 132 . 1 1 18 18 SER HA H 1 4.35 0.01 . 1 . . . . A 18 SER HA . 34138 1 133 . 1 1 18 18 SER HB2 H 1 4.15 0.01 . 2 . . . . A 18 SER HB2 . 34138 1 134 . 1 1 18 18 SER HB3 H 1 3.98 0.01 . 2 . . . . A 18 SER HB3 . 34138 1 135 . 1 1 19 19 LEU H H 1 8.12 0.01 . 1 . . . . A 19 LEU H . 34138 1 136 . 1 1 19 19 LEU HA H 1 4.28 0.01 . 1 . . . . A 19 LEU HA . 34138 1 137 . 1 1 19 19 LEU HB2 H 1 1.82 0.01 . 2 . . . . A 19 LEU HB2 . 34138 1 138 . 1 1 19 19 LEU HB3 H 1 1.61 0.01 . 2 . . . . A 19 LEU HB3 . 34138 1 139 . 1 1 19 19 LEU HD11 H 1 0.93 0.01 . 2 . . . . A 19 LEU HD11 . 34138 1 140 . 1 1 19 19 LEU HD12 H 1 0.93 0.01 . 2 . . . . A 19 LEU HD12 . 34138 1 141 . 1 1 19 19 LEU HD13 H 1 0.93 0.01 . 2 . . . . A 19 LEU HD13 . 34138 1 142 . 1 1 19 19 LEU HD21 H 1 0.90 0.01 . 2 . . . . A 19 LEU HD21 . 34138 1 143 . 1 1 19 19 LEU HD22 H 1 0.90 0.01 . 2 . . . . A 19 LEU HD22 . 34138 1 144 . 1 1 19 19 LEU HD23 H 1 0.90 0.01 . 2 . . . . A 19 LEU HD23 . 34138 1 145 . 1 1 20 20 LEU H H 1 7.98 0.01 . 1 . . . . A 20 LEU H . 34138 1 146 . 1 1 20 20 LEU HA H 1 4.21 0.01 . 1 . . . . A 20 LEU HA . 34138 1 147 . 1 1 20 20 LEU HB2 H 1 1.80 0.01 . 2 . . . . A 20 LEU HB2 . 34138 1 148 . 1 1 20 20 LEU HB3 H 1 1.61 0.01 . 2 . . . . A 20 LEU HB3 . 34138 1 149 . 1 1 20 20 LEU HG H 1 1.80 0.01 . 1 . . . . A 20 LEU HG . 34138 1 150 . 1 1 20 20 LEU HD11 H 1 0.91 0.01 . 1 . . . . A 20 LEU HD11 . 34138 1 151 . 1 1 20 20 LEU HD12 H 1 0.91 0.01 . 1 . . . . A 20 LEU HD12 . 34138 1 152 . 1 1 20 20 LEU HD13 H 1 0.91 0.01 . 1 . . . . A 20 LEU HD13 . 34138 1 153 . 1 1 20 20 LEU HD21 H 1 0.91 0.01 . 1 . . . . A 20 LEU HD21 . 34138 1 154 . 1 1 20 20 LEU HD22 H 1 0.91 0.01 . 1 . . . . A 20 LEU HD22 . 34138 1 155 . 1 1 20 20 LEU HD23 H 1 0.91 0.01 . 1 . . . . A 20 LEU HD23 . 34138 1 156 . 1 1 21 21 GLY H H 1 7.91 0.01 . 1 . . . . A 21 GLY H . 34138 1 157 . 1 1 21 21 GLY HA2 H 1 3.95 0.01 . 2 . . . . A 21 GLY HA2 . 34138 1 158 . 1 1 21 21 GLY HA3 H 1 3.89 0.01 . 2 . . . . A 21 GLY HA3 . 34138 1 159 . 1 1 22 22 LEU H H 1 7.74 0.01 . 1 . . . . A 22 LEU H . 34138 1 160 . 1 1 22 22 LEU HA H 1 4.29 0.01 . 1 . . . . A 22 LEU HA . 34138 1 161 . 1 1 22 22 LEU HB2 H 1 1.75 0.01 . 2 . . . . A 22 LEU HB2 . 34138 1 162 . 1 1 22 22 LEU HB3 H 1 1.65 0.01 . 2 . . . . A 22 LEU HB3 . 34138 1 163 . 1 1 22 22 LEU HG H 1 1.75 0.01 . 1 . . . . A 22 LEU HG . 34138 1 164 . 1 1 22 22 LEU HD11 H 1 0.93 0.01 . 2 . . . . A 22 LEU HD11 . 34138 1 165 . 1 1 22 22 LEU HD12 H 1 0.93 0.01 . 2 . . . . A 22 LEU HD12 . 34138 1 166 . 1 1 22 22 LEU HD13 H 1 0.93 0.01 . 2 . . . . A 22 LEU HD13 . 34138 1 167 . 1 1 22 22 LEU HD21 H 1 0.90 0.01 . 2 . . . . A 22 LEU HD21 . 34138 1 168 . 1 1 22 22 LEU HD22 H 1 0.90 0.01 . 2 . . . . A 22 LEU HD22 . 34138 1 169 . 1 1 22 22 LEU HD23 H 1 0.90 0.01 . 2 . . . . A 22 LEU HD23 . 34138 1 170 . 1 1 23 23 LYS H H 1 7.99 0.01 . 1 . . . . A 23 LYS H . 34138 1 171 . 1 1 23 23 LYS HA H 1 4.22 0.01 . 1 . . . . A 23 LYS HA . 34138 1 172 . 1 1 23 23 LYS HB2 H 1 1.92 0.01 . 1 . . . . A 23 LYS HB2 . 34138 1 173 . 1 1 23 23 LYS HB3 H 1 1.92 0.01 . 1 . . . . A 23 LYS HB3 . 34138 1 174 . 1 1 23 23 LYS HG2 H 1 1.51 0.01 . 1 . . . . A 23 LYS HG2 . 34138 1 175 . 1 1 23 23 LYS HG3 H 1 1.51 0.01 . 1 . . . . A 23 LYS HG3 . 34138 1 176 . 1 1 23 23 LYS HD2 H 1 1.75 0.01 . 1 . . . . A 23 LYS HD2 . 34138 1 177 . 1 1 23 23 LYS HD3 H 1 1.75 0.01 . 1 . . . . A 23 LYS HD3 . 34138 1 178 . 1 1 23 23 LYS HE2 H 1 3.03 0.01 . 1 . . . . A 23 LYS HE2 . 34138 1 179 . 1 1 23 23 LYS HE3 H 1 3.03 0.01 . 1 . . . . A 23 LYS HE3 . 34138 1 180 . 1 1 24 24 ASP H H 1 8.10 0.01 . 1 . . . . A 24 ASP H . 34138 1 181 . 1 1 24 24 ASP HA H 1 4.69 0.01 . 1 . . . . A 24 ASP HA . 34138 1 182 . 1 1 24 24 ASP HB2 H 1 2.90 0.01 . 2 . . . . A 24 ASP HB2 . 34138 1 183 . 1 1 24 24 ASP HB3 H 1 2.87 0.01 . 2 . . . . A 24 ASP HB3 . 34138 1 184 . 1 1 25 25 GLN H H 1 8.02 0.01 . 1 . . . . A 25 GLN H . 34138 1 185 . 1 1 25 25 GLN HA H 1 4.38 0.01 . 1 . . . . A 25 GLN HA . 34138 1 186 . 1 1 25 25 GLN HB2 H 1 2.23 0.01 . 2 . . . . A 25 GLN HB2 . 34138 1 187 . 1 1 25 25 GLN HB3 H 1 2.12 0.01 . 2 . . . . A 25 GLN HB3 . 34138 1 188 . 1 1 25 25 GLN HG2 H 1 2.42 0.01 . 1 . . . . A 25 GLN HG2 . 34138 1 189 . 1 1 25 25 GLN HG3 H 1 2.42 0.01 . 1 . . . . A 25 GLN HG3 . 34138 1 190 . 1 1 25 25 GLN HE21 H 1 7.33 0.01 . 2 . . . . A 25 GLN HE21 . 34138 1 191 . 1 1 25 25 GLN HE22 H 1 6.53 0.01 . 2 . . . . A 25 GLN HE22 . 34138 1 192 . 1 1 26 26 VAL H H 1 7.84 0.01 . 1 . . . . A 26 VAL H . 34138 1 193 . 1 1 26 26 VAL HA H 1 4.13 0.01 . 1 . . . . A 26 VAL HA . 34138 1 194 . 1 1 26 26 VAL HB H 1 2.15 0.01 . 1 . . . . A 26 VAL HB . 34138 1 195 . 1 1 26 26 VAL HG11 H 1 1.00 0.01 . 1 . . . . A 26 VAL HG11 . 34138 1 196 . 1 1 26 26 VAL HG12 H 1 1.00 0.01 . 1 . . . . A 26 VAL HG12 . 34138 1 197 . 1 1 26 26 VAL HG13 H 1 1.00 0.01 . 1 . . . . A 26 VAL HG13 . 34138 1 198 . 1 1 26 26 VAL HG21 H 1 1.00 0.01 . 1 . . . . A 26 VAL HG21 . 34138 1 199 . 1 1 26 26 VAL HG22 H 1 1.00 0.01 . 1 . . . . A 26 VAL HG22 . 34138 1 200 . 1 1 26 26 VAL HG23 H 1 1.00 0.01 . 1 . . . . A 26 VAL HG23 . 34138 1 201 . 1 1 27 27 NH2 HN1 H 1 7.34 0.01 . 2 . . . . A 27 NH2 HN1 . 34138 1 202 . 1 1 27 27 NH2 HN2 H 1 6.78 0.01 . 2 . . . . A 27 NH2 HN2 . 34138 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 34138 _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 1H # INAME 2 1H 2 7.588 7.588 1 U 0.000e+000 0.00e+000 - 0 89 89 0 3 4.095 7.588 1 U 2.451e+003 0.00e+000 e 0 91 89 0 4 2.087 7.588 1 U 3.869e+003 0.00e+000 e 0 93 89 0 5 0.957 7.588 1 U 5.170e+003 0.00e+000 e 0 104 89 0 6 4.095 4.095 1 U 0.000e+000 0.00e+000 - 0 91 91 0 10 2.087 4.095 1 U 2.781e+003 0.00e+000 e 0 93 91 0 11 0.957 4.095 1 U 7.342e+003 0.00e+000 e 0 104 91 0 13 2.087 2.087 1 U 0.000e+000 0.00e+000 - 0 93 93 0 14 0.957 0.957 1 U 0.000e+000 0.00e+000 - 0 104 104 0 15 0.957 2.087 1 U 7.111e+003 0.00e+000 e 0 104 93 0 16 4.095 2.087 1 U 1.111e+003 0.00e+000 e 0 91 93 0 18 2.087 0.957 1 U 1.035e+004 0.00e+000 e 0 93 104 0 19 4.095 0.957 1 U 3.930e+003 0.00e+000 e 0 91 104 0 21 8.115 8.115 1 U 0.000e+000 0.00e+000 - 0 82 82 0 22 7.588 8.115 1 U 1.683e+003 0.00e+000 e 0 89 82 0 23 3.971 8.115 1 U 2.111e+003 0.00e+000 e 0 84 82 0 24 3.943 8.115 1 U 4.406e+003 0.00e+000 e 0 85 82 0 25 3.971 7.588 1 U 3.753e+003 0.00e+000 e 0 84 89 0 26 3.939 7.588 1 U 3.179e+003 0.00e+000 e 0 85 89 0 27 8.115 7.588 1 U 1.547e+003 0.00e+000 e 0 82 89 0 28 3.971 3.971 1 U 0.000e+000 0.00e+000 - 0 84 84 0 29 3.943 3.939 1 U 0.000e+000 0.00e+000 - 0 85 85 0 32 7.838 7.838 1 U 0.000e+000 0.00e+000 - 0 460 460 0 33 7.345 7.345 1 U 0.000e+000 0.00e+000 - 0 477 477 0 34 6.776 6.776 1 U 0.000e+000 0.00e+000 - 0 478 478 0 35 7.345 6.776 1 U 2.669e+004 0.00e+000 e 0 477 478 0 36 6.776 7.345 1 U 3.184e+004 0.00e+000 e 0 478 477 0 37 7.345 7.838 1 U 3.820e+002 0.00e+000 e 0 477 460 0 38 4.133 7.838 1 U 2.954e+003 0.00e+000 e 0 462 460 0 39 2.146 7.838 1 U 2.857e+003 0.00e+000 e 0 464 460 0 40 1.004 7.838 1 U 2.596e+003 0.00e+000 e 0 475 460 0 41 4.133 4.133 1 U 0.000e+000 0.00e+000 - 0 462 462 0 42 2.146 2.146 1 U 0.000e+000 0.00e+000 - 0 464 464 0 43 1.004 1.004 1 U 0.000e+000 0.00e+000 - 0 475 475 0 44 2.146 4.133 1 U 1.830e+003 0.00e+000 e 0 464 462 0 45 1.004 4.133 1 U 1.457e+003 0.00e+000 e 0 475 462 0 46 1.004 2.146 1 U 2.471e+003 0.00e+000 e 0 475 464 0 48 4.133 1.004 1 U 1.788e+003 0.00e+000 e 0 462 475 0 49 4.133 2.146 1 U 1.059e+003 0.00e+000 e 0 462 464 0 54 4.133 7.345 1 U 1.073e+003 0.00e+000 e 0 462 477 0 55 2.146 7.345 1 U 1.250e+002 0.00e+000 e 0 464 477 0 56 1.004 7.345 1 U 2.780e+002 0.00e+000 e 0 475 477 0 57 7.838 7.345 1 U 1.295e+003 0.00e+000 e 0 460 477 0 59 8.019 8.019 1 U 0.000e+000 0.00e+000 - 0 442 442 0 60 4.385 8.019 1 U 2.606e+003 0.00e+000 e 0 444 442 0 61 2.424 8.019 1 U 2.309e+003 0.00e+000 e 0 452 442 0 62 2.227 8.019 1 U 1.870e+003 0.00e+000 e 0 446 442 0 63 2.119 8.019 1 U 1.855e+003 0.00e+000 e 0 447 442 0 64 7.838 8.019 1 U 2.795e+003 0.00e+000 e 0 460 442 0 65 8.019 7.838 1 U 2.385e+003 0.00e+000 e 0 442 460 0 66 4.385 4.398 1 U 0.000e+000 0.00e+000 - 0 444 444 0 67 2.424 2.424 1 U 0.000e+000 0.00e+000 - 0 452 452 0 68 2.227 2.230 1 U 0.000e+000 0.00e+000 - 0 446 446 0 69 2.119 2.117 1 U 0.000e+000 0.00e+000 - 0 447 447 0 70 2.227 2.424 1 U 9.327e+003 0.00e+000 e 0 446 452 0 71 2.119 2.424 1 U 7.027e+003 0.00e+000 e 0 447 452 0 72 2.119 2.230 1 U 2.696e+004 0.00e+000 e 0 447 446 0 73 2.229 2.117 1 U 1.986e+004 0.00e+000 e 0 446 447 0 74 2.424 2.117 1 U 5.204e+003 0.00e+000 e 0 452 447 0 75 4.374 2.424 1 U 2.380e+003 0.00e+000 e 0 444 452 0 76 4.378 2.230 1 U 2.323e+003 0.00e+000 e 0 444 446 0 77 4.378 2.117 1 U 1.780e+003 0.00e+000 e 0 444 447 0 87 4.383 7.838 1 U 3.191e+003 0.00e+000 e 0 444 460 0 88 8.096 8.096 1 U 0.000e+000 0.00e+000 - 0 432 432 0 90 8.096 8.019 1 U 3.281e+003 0.00e+000 e 0 432 442 0 91 4.686 8.096 1 U 4.662e+003 0.00e+000 e 0 434 432 0 92 2.899 8.096 1 U 3.524e+003 0.00e+000 e 0 436 432 0 93 2.871 8.096 1 U 3.997e+003 0.00e+000 e 0 437 432 0 94 4.686 4.686 1 U 0.000e+000 0.00e+000 - 0 434 434 0 95 2.899 2.899 1 U 0.000e+000 0.00e+000 - 0 436 436 0 96 2.871 2.871 1 U 0.000e+000 0.00e+000 - 0 437 437 0 99 4.686 2.899 1 U 3.989e+003 0.00e+000 e 0 434 436 0 100 4.686 2.871 1 U 2.905e+003 0.00e+000 e 0 434 437 0 104 7.989 7.989 1 U 0.000e+000 0.00e+000 - 0 406 406 0 105 4.224 7.989 1 U 4.523e+003 0.00e+000 e 0 408 406 0 107 1.918 7.989 1 U 2.218e+003 0.00e+000 e 0 411 406 0 108 1.512 7.989 1 U 2.306e+003 0.00e+000 e 0 416 406 0 109 4.224 4.224 1 U 0.000e+000 0.00e+000 - 0 408 408 0 110 3.034 3.034 1 U 0.000e+000 0.00e+000 - 0 424 424 0 112 1.918 1.918 1 U 0.000e+000 0.00e+000 - 0 411 411 0 113 1.512 1.512 1 U 0.000e+000 0.00e+000 - 0 416 416 0 114 1.749 1.749 1 U 0.000e+000 0.00e+000 - 0 420 420 0 119 1.749 3.034 1 U 8.290e+002 0.00e+000 e 0 420 424 0 120 1.512 3.034 1 U 1.649e+003 0.00e+000 e 0 416 424 0 122 4.224 1.918 1 U 3.302e+003 0.00e+000 e 0 408 411 0 123 3.034 1.749 1 U 3.639e+003 0.00e+000 e 0 424 420 0 126 4.224 1.512 1 U 1.155e+003 0.00e+000 e 0 408 416 0 130 8.096 7.989 1 U 3.993e+003 0.00e+000 e 0 432 406 0 131 8.226 8.226 1 U 0.000e+000 0.00e+000 - 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0 343 343 0 890 1.602 0.905 1 U 1.335e+004 0.00e+000 e 0 338 343 0 893 0.905 1.614 1 U 6.219e+003 0.00e+000 e 0 343 338 0 894 0.899 1.819 1 U 5.948e+003 0.00e+000 e 0 343 337 0 897 0.908 8.120 1 U 2.722e+003 0.00e+000 e 0 343 333 0 898 7.741 7.906 1 U 4.576e+003 0.00e+000 e 0 384 377 0 900 8.096 7.741 1 U 2.560e+002 0.00e+000 e 0 432 384 0 901 1.914 1.512 1 U 7.356e+003 0.00e+000 e 0 411 416 0 903 2.424 2.230 1 U 7.750e+003 0.00e+000 e 0 452 446 0 913 4.147 7.975 1 U 1.251e+003 0.00e+000 e 0 327 323 0 914 1.816 4.272 1 U 2.540e+002 0.00e+000 e 0 13 9 0 915 1.804 4.210 1 U 3.467e+003 0.00e+000 e 0 359 357 0 916 1.605 4.210 1 U 2.655e+003 0.00e+000 e 0 360 357 0 917 1.922 4.224 1 U 3.073e+003 0.00e+000 e 0 411 408 0 918 1.512 4.224 1 U 9.720e+002 0.00e+000 e 0 416 408 0 922 2.127 2.325 1 U 5.840e+003 0.00e+000 e 0 165 161 0 923 2.071 2.325 1 U 3.075e+003 0.00e+000 e 0 166 161 0 924 2.127 1.995 1 U 7.670e+003 0.00e+000 e 0 165 162 0 925 4.354 1.450 1 U 4.440e+002 0.00e+000 e 0 302 293 0 926 4.288 2.424 1 U 5.000e+002 0.00e+000 e 0 386 452 0 927 4.594 1.933 1 U 1.873e+003 0.00e+000 e 0 182 247 0 928 1.604 4.136 1 U 5.310e+002 0.00e+000 e 0 338 292 0 929 1.817 4.136 1 U 6.640e+002 0.00e+000 e 0 337 292 0 932 4.354 1.608 1 U 8.820e+002 0.00e+000 e 0 302 360 0 933 4.354 1.804 1 U 1.340e+003 0.00e+000 e 0 302 359 0 936 4.277 1.753 1 U 9.990e+002 0.00e+000 e 0 335 388 0 937 4.277 1.646 1 U 9.350e+002 0.00e+000 e 0 335 389 0 938 4.208 1.918 1 U 5.505e+003 0.00e+000 e 0 357 411 0 947 4.131 8.001 1 U 1.866e+003 0.00e+000 e 0 217 290 0 949 4.203 8.147 1 U 1.669e+003 0.00e+000 e 0 243 300 0 950 4.132 8.147 1 U 8.210e+002 0.00e+000 e 0 217 300 0 951 3.915 7.975 1 U 1.359e+003 0.00e+000 e 0 271 323 0 953 4.138 8.120 1 U 1.208e+003 0.00e+000 e 0 292 333 0 954 3.926 8.120 1 U 9.500e+002 0.00e+000 e 0 271 333 0 955 4.131 7.978 1 U 4.170e+002 0.00e+000 e 0 292 355 0 956 4.354 7.978 1 U 1.557e+003 0.00e+000 e 0 302 355 0 957 4.274 7.906 1 U 2.220e+002 0.00e+000 e 0 335 377 0 958 4.354 7.906 1 U 1.028e+003 0.00e+000 e 0 325 377 0 960 4.354 7.741 1 U 4.990e+002 0.00e+000 e 0 325 384 0 961 4.271 7.741 1 U 1.730e+003 0.00e+000 e 0 335 384 0 962 4.212 7.989 1 U 1.755e+003 0.00e+000 e 0 357 406 0 964 4.290 8.019 1 U 1.394e+003 0.00e+000 e 0 386 442 0 966 0.906 7.126 1 U 3.960e+002 0.00e+000 e 0 374 307 0 967 0.906 6.815 1 U 2.090e+002 0.00e+000 e 0 374 308 0 985 8.275 8.226 1 U 1.682e+003 0.00e+000 e 0 173 180 0 986 8.120 7.975 1 U 5.746e+003 0.00e+000 e 0 333 323 0 990 0.917 8.147 1 U 1.508e+003 0.00e+000 e 0 274 300 0 993 0.901 3.034 1 U 3.280e+002 0.00e+000 e 0 394 424 0 996 0.921 4.136 1 U 1.502e+003 0.00e+000 e 0 274 292 0 998 3.856 1.622 1 U 1.722e+003 0.00e+000 e 0 168 139 0 999 3.676 1.622 1 U 1.642e+003 0.00e+000 e 0 169 139 0 1000 1.517 1.722 1 U 2.674e+004 0.00e+000 e 0 15 21 0 1002 7.906 7.978 1 U 3.141e+003 0.00e+000 e 0 377 355 0 1003 4.186 7.859 1 U 1.585e+003 0.00e+000 e 0 199 269 0 1005 1.923 4.183 1 U 8.650e+002 0.00e+000 e 0 273 199 0 1006 1.449 4.132 1 U 1.860e+003 0.00e+000 e 0 293 217 0 1007 4.207 8.096 1 U 1.480e+003 0.00e+000 e 0 357 432 0 1008 4.289 8.096 1 U 1.427e+003 0.00e+000 e 0 386 432 0 1009 4.277 7.989 1 U 1.171e+003 0.00e+000 e 0 335 406 0 1010 4.361 7.906 1 U 4.950e+002 0.00e+000 e 0 302 377 0 1011 4.208 7.973 1 U 5.970e+002 0.00e+000 e 0 243 323 0 1013 4.137 3.137 1 U 4.680e+002 0.00e+000 e 0 217 306 0 1014 0.912 3.137 1 U 5.670e+002 0.00e+000 e 0 374 306 0 ; loop_ _Spectral_dim.ID _Spectral_dim.Axis_code _Spectral_dim.Spectrometer_frequency _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Under_sampling_type _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Value_first_point _Spectral_dim.Absolute_peak_positions _Spectral_dim.Acquisition _Spectral_dim.Center_frequency_offset _Spectral_dim.Encoding_code _Spectral_dim.Encoded_reduced_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 . . H 1 H . . 6500 . . . . . . . 34138 1 2 . . H 1 H . . 6500 . . . . . . . 34138 1 stop_ save_