data_34222 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 34222 _Entry.Title ; NMR ensemble of Macrocyclic Peptidomimetic Containing Constrained a,a-dialkylated Amino Acids with Potent and Selective Activity at Human Melanocortin Receptors ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2017-12-20 _Entry.Accession_date 2017-12-20 _Entry.Last_release_date 2017-12-22 _Entry.Original_release_date 2017-12-22 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.1.32 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_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. . . . 34222 2 A. Carotenuto A. . . . 34222 3 P. Grieco P. . . . 34222 4 F. Merlino F. . . . 34222 5 Y. Zhou Y. . . . 34222 6 M. Cai M. . . . 34222 7 A. Yousif A. M. . . 34222 8 S. 'Di Maro' S. . . . 34222 9 E. Novellino E. . . . 34222 10 V. Hruby V. J. . . 34222 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'Amino acid' . 34222 Melanocortin . 34222 Peptidomimetics . 34222 'de novo protein' . 34222 dialkylated . 34222 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 34222 spectral_peak_list 1 34222 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 45 34222 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 . . 2019-08-13 2017-12-20 update BMRB 'update entry citation' 34222 1 . . 2018-04-20 2017-12-20 original author 'original release' 34222 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 6FCE 'BMRB Entry Tracking System' 34222 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 34222 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 29660981 _Citation.Full_citation . _Citation.Title ; Development of Macrocyclic Peptidomimetics Containing Constrained alpha,alpha-Dialkylated Amino Acids with Potent and Selective Activity at Human Melanocortin Receptors ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Med. Chem.' _Citation.Journal_name_full 'Journal of medicinal chemistry' _Citation.Journal_volume 61 _Citation.Journal_issue 9 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1520-4804 _Citation.Journal_CSD 0353 _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 4263 _Citation.Page_last 4269 _Citation.Year 2018 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Francesco Merlino F. . . . 34222 1 2 Yang Zhou Y. . . . 34222 1 3 Minying Cai M. . . . 34222 1 4 Alfonso Carotenuto A. . . . 34222 1 5 Ali Yousif A. M. . . 34222 1 6 Diego Brancaccio D. . . . 34222 1 7 Salvatore 'Di Maro' S. . . . 34222 1 8 Silvia Zappavigna S. . . . 34222 1 9 Antonio Limatola A. . . . 34222 1 10 Ettore Novellino E. . . . 34222 1 11 Paolo Grieco P. . . . 34222 1 12 Victor Hruby V. J. . . 34222 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 34222 _Assembly.ID 1 _Assembly.Name ACP-HIS-DPHE-ARG-TRP-ASP-NH2 _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 entity_1 1 $entity_1 A A yes . . . . . . 34222 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 34222 _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 ; XHXRWDX ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer yes _Entity.Nstd_chirality . _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 7 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state '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 870.977 _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 5 AC5 . 34222 1 2 6 HIS . 34222 1 3 7 DPN . 34222 1 4 8 ARG . 34222 1 5 9 TRP . 34222 1 6 10 ASP . 34222 1 7 11 NH2 . 34222 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 . AC5 1 1 34222 1 . HIS 2 2 34222 1 . DPN 3 3 34222 1 . ARG 4 4 34222 1 . TRP 5 5 34222 1 . ASP 6 6 34222 1 . NH2 7 7 34222 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 34222 _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 . 469008 'no natural source' . 'synthetic construct' . . . . . . . . . . . . . . . . . . . . 34222 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 34222 _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' . . . . . . . . . . . . . . . . 34222 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_DPN _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_DPN _Chem_comp.Entry_ID 34222 _Chem_comp.ID DPN _Chem_comp.Provenance PDB _Chem_comp.Name D-PHENYLALANINE _Chem_comp.Type 'D-PEPTIDE LINKING' _Chem_comp.BMRB_code DPN _Chem_comp.PDB_code DPN _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2013-02-06 _Chem_comp.Modified_date 2013-02-06 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code F _Chem_comp.Three_letter_code DPN _Chem_comp.Number_atoms_all 23 _Chem_comp.Number_atoms_nh 12 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/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 yes _Chem_comp.Formula 'C9 H11 N O2' _Chem_comp.Formula_weight 165.189 _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 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 COLNVLDHVKWLRT-MRVPVSSYSA-N InChIKey InChI 1.03 34222 DPN InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m1/s1 InChI InChI 1.03 34222 DPN N[C@H](Cc1ccccc1)C(O)=O SMILES_CANONICAL CACTVS 3.370 34222 DPN N[CH](Cc1ccccc1)C(O)=O SMILES CACTVS 3.370 34222 DPN O=C(O)C(N)Cc1ccccc1 SMILES ACDLabs 12.01 34222 DPN c1ccc(cc1)CC(C(=O)O)N SMILES 'OpenEye OEToolkits' 1.7.6 34222 DPN c1ccc(cc1)C[C@H](C(=O)O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.6 34222 DPN 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-azanyl-3-phenyl-propanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.7.6 34222 DPN D-phenylalanine 'SYSTEMATIC NAME' ACDLabs 12.01 34222 DPN 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 . . . . 34.692 . 5.147 . 11.886 . -1.074 1.447 0.824 1 . 34222 DPN CA CA CA CA . C . . R 0 . . . 1 no no . . . . 34.648 . 5.692 . 10.509 . -1.289 0.054 0.411 2 . 34222 DPN C C C C . C . . N 0 . . . 1 no no . . . . 33.882 . 7.017 . 10.467 . -2.740 -0.147 0.057 3 . 34222 DPN O O O O . O . . N 0 . . . 1 no no . . . . 33.561 . 7.596 . 11.514 . -3.434 0.805 -0.213 4 . 34222 DPN OXT OXT OXT OXT . O . . N 0 . . . 1 no yes . . . . 33.600 . 7.485 . 9.254 . -3.263 -1.383 0.041 5 . 34222 DPN CB CB CB CB . C . . N 0 . . . 1 no no . . . . 36.067 . 5.886 . 9.998 . -0.419 -0.257 -0.809 6 . 34222 DPN CG CG CG CG . C . . N 0 . . . 1 yes no . . . . 36.930 . 6.703 . 10.909 . 1.035 -0.176 -0.422 7 . 34222 DPN CD1 CD1 CD1 CD1 . C . . N 0 . . . 1 yes no . . . . 37.767 . 6.083 . 11.827 . 1.690 -1.300 0.042 8 . 34222 DPN CD2 CD2 CD2 CD2 . C . . N 0 . . . 1 yes no . . . . 36.921 . 8.095 . 10.838 . 1.715 1.023 -0.537 9 . 34222 DPN CE1 CE1 CE1 CE1 . C . . N 0 . . . 1 yes no . . . . 38.584 . 6.833 . 12.661 . 3.024 -1.226 0.397 10 . 34222 DPN CE2 CE2 CE2 CE2 . C . . N 0 . . . 1 yes no . . . . 37.732 . 8.857 . 11.666 . 3.049 1.097 -0.183 11 . 34222 DPN CZ CZ CZ CZ . C . . N 0 . . . 1 yes no . . . . 38.566 . 8.224 . 12.578 . 3.703 -0.027 0.287 12 . 34222 DPN H H H H . H . . N 0 . . . 1 no no . . . . 35.196 . 4.284 . 11.887 . -1.317 2.086 0.082 13 . 34222 DPN H2 H2 H2 HN2 . H . . N 0 . . . 1 no yes . . . . 35.149 . 5.801 . 12.489 . -1.589 1.658 1.666 14 . 34222 DPN HA HA HA HA . H . . N 0 . . . 1 no no . . . . 34.135 . 4.973 . 9.854 . -1.019 -0.614 1.229 15 . 34222 DPN HXT HXT HXT HXT . H . . N 0 . . . 1 no yes . . . . 33.129 . 8.306 . 9.333 . -4.198 -1.462 -0.192 16 . 34222 DPN HB2 HB2 HB2 HB1 . H . . N 0 . . . 1 no no . . . . 36.530 . 4.896 . 9.877 . -0.644 -1.260 -1.170 17 . 34222 DPN HB3 HB3 HB3 HB2 . H . . N 0 . . . 1 no no . . . . 36.018 . 6.390 . 9.022 . -0.627 0.468 -1.597 18 . 34222 DPN HD1 HD1 HD1 HD1 . H . . N 0 . . . 1 no no . . . . 37.782 . 5.005 . 11.893 . 1.160 -2.237 0.128 19 . 34222 DPN HD2 HD2 HD2 HD2 . H . . N 0 . . . 1 no no . . . . 36.273 . 8.587 . 10.128 . 1.204 1.900 -0.905 20 . 34222 DPN HE1 HE1 HE1 HE1 . H . . N 0 . . . 1 no no . . . . 39.231 . 6.341 . 13.372 . 3.536 -2.105 0.761 21 . 34222 DPN HE2 HE2 HE2 HE2 . H . . N 0 . . . 1 no no . . . . 37.715 . 9.935 . 11.602 . 3.581 2.033 -0.273 22 . 34222 DPN HZ HZ HZ HZ . H . . N 0 . . . 1 no no . . . . 39.202 . 8.811 . 13.224 . 4.745 0.031 0.564 23 . 34222 DPN 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 . 34222 DPN 2 . SING N H no N 2 . 34222 DPN 3 . SING N H2 no N 3 . 34222 DPN 4 . SING CA C no N 4 . 34222 DPN 5 . SING CA CB no N 5 . 34222 DPN 6 . SING CA HA no N 6 . 34222 DPN 7 . DOUB C O no N 7 . 34222 DPN 8 . SING C OXT no N 8 . 34222 DPN 9 . SING OXT HXT no N 9 . 34222 DPN 10 . SING CB CG no N 10 . 34222 DPN 11 . SING CB HB2 no N 11 . 34222 DPN 12 . SING CB HB3 no N 12 . 34222 DPN 13 . DOUB CG CD1 yes N 13 . 34222 DPN 14 . SING CG CD2 yes N 14 . 34222 DPN 15 . SING CD1 CE1 yes N 15 . 34222 DPN 16 . SING CD1 HD1 no N 16 . 34222 DPN 17 . DOUB CD2 CE2 yes N 17 . 34222 DPN 18 . SING CD2 HD2 no N 18 . 34222 DPN 19 . DOUB CE1 CZ yes N 19 . 34222 DPN 20 . SING CE1 HE1 no N 20 . 34222 DPN 21 . SING CE2 CZ yes N 21 . 34222 DPN 22 . SING CE2 HE2 no N 22 . 34222 DPN 23 . SING CZ HZ no N 23 . 34222 DPN stop_ save_ save_chem_comp_AC5 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_AC5 _Chem_comp.Entry_ID 34222 _Chem_comp.ID AC5 _Chem_comp.Provenance PDB _Chem_comp.Name '1-AMINOCYCLOPENTANECARBOXYLIC ACID' _Chem_comp.Type 'PEPTIDE LINKING' _Chem_comp.BMRB_code AC5 _Chem_comp.PDB_code AC5 _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 AC5 _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/C6H11NO2/c7-6(5(8)9)3-1-2-4-6/h1-4,7H2,(H,8,9) _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 CYCLO-LEUCINE _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C6 H11 N O2' _Chem_comp.Formula_weight 129.157 _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 1Y1M _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 C1CCC(C1)(C(=O)O)N SMILES 'OpenEye OEToolkits' 1.7.2 34222 AC5 C1CCC(C1)(C(=O)O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.2 34222 AC5 InChI=1S/C6H11NO2/c7-6(5(8)9)3-1-2-4-6/h1-4,7H2,(H,8,9) InChI InChI 1.03 34222 AC5 NC1(CCCC1)C(O)=O SMILES CACTVS 3.370 34222 AC5 NC1(CCCC1)C(O)=O SMILES_CANONICAL CACTVS 3.370 34222 AC5 NILQLFBWTXNUOE-UHFFFAOYSA-N InChIKey InChI 1.03 34222 AC5 O=C(O)C1(N)CCCC1 SMILES ACDLabs 12.01 34222 AC5 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 '1-aminocyclopentanecarboxylic acid' 'SYSTEMATIC NAME' ACDLabs 12.01 34222 AC5 '1-azanylcyclopentane-1-carboxylic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.7.2 34222 AC5 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 . . . . 1.589 . -4.368 . 0.486 . 0.046 1.416 1.053 1 . 34222 AC5 O O O O . O . . N 0 . . . 1 no no . . . . 0.599 . -6.692 . 1.181 . 1.628 -1.443 -0.204 2 . 34222 AC5 CA CA CA CA . C . . N 0 . . . 1 no no . . . . 1.901 . -4.788 . 1.881 . 0.013 0.227 0.191 3 . 34222 AC5 C C C C . C . . N 0 . . . 1 no no . . . . 1.398 . -6.242 . 2.074 . 1.412 -0.260 -0.088 4 . 34222 AC5 CB1 CB1 CB1 CB1 . C . . N 0 . . . 1 no no . . . . 3.403 . -4.630 . 2.175 . -0.827 -0.890 0.845 5 . 34222 AC5 CB2 CB2 CB2 CB2 . C . . N 0 . . . 1 no no . . . . 1.195 . -3.866 . 2.893 . -0.727 0.537 -1.133 6 . 34222 AC5 OXT OXT OXT OXT . O . . N 0 . . . 1 no yes . . . . 1.754 . -6.911 . 3.048 . 2.417 0.621 -0.208 7 . 34222 AC5 CG1 CG1 CG1 CG1 . C . . N 0 . . . 1 no no . . . . 3.514 . -3.517 . 3.185 . -2.247 -0.770 0.263 8 . 34222 AC5 CG2 CG2 CG2 CG2 . C . . N 0 . . . 1 no no . . . . 2.202 . -2.767 . 3.155 . -2.218 0.419 -0.728 9 . 34222 AC5 H H H H . H . . N 0 . . . 1 no no . . . . 1.906 . -3.431 . 0.341 . 0.569 2.162 0.619 10 . 34222 AC5 HN2 HN2 HN2 HN2 . H . . N 0 . . . 1 no yes . . . . 2.050 . -4.979 . -0.157 . -0.887 1.718 1.289 11 . 34222 AC5 HB11 HB11 HB11 HB11 . H . . N 0 . . . 0 no no . . . . 3.819 . -5.564 . 2.580 . -0.405 -1.865 0.602 12 . 34222 AC5 HB12 HB12 HB12 HB12 . H . . N 0 . . . 0 no no . . . . 3.953 . -4.377 . 1.257 . -0.853 -0.753 1.926 13 . 34222 AC5 HB21 HB21 HB21 HB21 . H . . N 0 . . . 0 no no . . . . 0.260 . -3.461 . 2.480 . -0.499 1.547 -1.476 14 . 34222 AC5 HB22 HB22 HB22 HB22 . H . . N 0 . . . 0 no no . . . . 0.943 . -4.406 . 3.818 . -0.476 -0.197 -1.898 15 . 34222 AC5 HXT HXT HXT HXT . H . . N 0 . . . 1 no yes . . . . 1.347 . -7.769 . 3.010 . 3.297 0.261 -0.387 16 . 34222 AC5 HG11 HG11 HG11 HG11 . H . . N 0 . . . 0 no no . . . . 3.697 . -3.928 . 4.189 . -2.514 -1.687 -0.262 17 . 34222 AC5 HG12 HG12 HG12 HG12 . H . . N 0 . . . 0 no no . . . . 4.345 . -2.845 . 2.925 . -2.962 -0.575 1.062 18 . 34222 AC5 HG21 HG21 HG21 HG21 . H . . N 0 . . . 0 no no . . . . 2.187 . -2.003 . 2.364 . -2.553 1.333 -0.237 19 . 34222 AC5 HG22 HG22 HG22 HG22 . H . . N 0 . . . 0 no no . . . . 2.005 . -2.251 . 4.106 . -2.835 0.205 -1.600 20 . 34222 AC5 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 . 34222 AC5 2 . SING N H no N 2 . 34222 AC5 3 . SING N HN2 no N 3 . 34222 AC5 4 . DOUB O C no N 4 . 34222 AC5 5 . SING CA C no N 5 . 34222 AC5 6 . SING CA CB1 no N 6 . 34222 AC5 7 . SING CA CB2 no N 7 . 34222 AC5 8 . SING C OXT no N 8 . 34222 AC5 9 . SING CB1 CG1 no N 9 . 34222 AC5 10 . SING CB1 HB11 no N 10 . 34222 AC5 11 . SING CB1 HB12 no N 11 . 34222 AC5 12 . SING CB2 CG2 no N 12 . 34222 AC5 13 . SING CB2 HB21 no N 13 . 34222 AC5 14 . SING CB2 HB22 no N 14 . 34222 AC5 15 . SING OXT HXT no N 15 . 34222 AC5 16 . SING CG1 CG2 no N 16 . 34222 AC5 17 . SING CG1 HG11 no N 17 . 34222 AC5 18 . SING CG1 HG12 no N 18 . 34222 AC5 19 . SING CG2 HG21 no N 19 . 34222 AC5 20 . SING CG2 HG22 no N 20 . 34222 AC5 stop_ save_ save_chem_comp_NH2 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_NH2 _Chem_comp.Entry_ID 34222 _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 34222 NH2 N SMILES ACDLabs 10.04 34222 NH2 QGZKDVFQNNGYKY-UHFFFAOYAF InChIKey InChI 1.02b 34222 NH2 [NH2] SMILES CACTVS 3.341 34222 NH2 [NH2] SMILES 'OpenEye OEToolkits' 1.5.0 34222 NH2 [NH2] SMILES_CANONICAL CACTVS 3.341 34222 NH2 [NH2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 34222 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 34222 NH2 l^{2}-azane 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 34222 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 . 34222 NH2 HN1 HN1 HN1 1HN . H . . N 0 . . . 1 no no . . . . 9.517 . 8.769 . -7.044 . -0.385 -0.545 -0.771 2 . 34222 NH2 HN2 HN2 HN2 2HN . H . . N 0 . . . 1 no no . . . . 10.323 . 9.890 . -8.082 . 1.020 0.000 0.000 3 . 34222 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 . 34222 NH2 2 . SING N HN2 no N 2 . 34222 NH2 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 34222 _Sample.ID 1 _Sample.Name . _Sample.Type micelle _Sample.Sub_type . _Sample.Details '2.0 mM Peptide, 10 % v/v [U-99% 2H] D2O, 0.1 mM TSP, 200 mM [U-100% 2H] DPC, 90% H2O/10% D2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 Peptide 'natural abundance' . . 1 $entity_1 . . 2.0 . . mM . . . . 34222 1 2 D2O '[U-99% 2H]' . . . . . . 10 . . '% v/v' . . . . 34222 1 3 TSP 'natural abundance' . . . . . . 0.1 . . mM . . . . 34222 1 4 DPC '[U-100% 2H]' . . . . . . 200 . . mM . . . . 34222 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 34222 _Sample_condition_list.ID 1 _Sample_condition_list.Name . _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0 . mM 34222 1 pH 5.5 . pH 34222 1 pressure 1 . atm 34222 1 temperature 298 . K 34222 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 34222 _Software.ID 1 _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.' . . 34222 1 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'chemical shift assignment' 34222 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 34222 _Software.ID 2 _Software.Type . _Software.Name CYANA _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 34222 2 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'structure calculation' 34222 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 34222 _Software.ID 3 _Software.Type . _Software.Name NMRDraw _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 34222 3 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . processing 34222 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 34222 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 34222 _NMR_spectrometer_list.ID 1 _NMR_spectrometer_list.Name . loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 NMR_spectrometer_1 Varian INOVA . 700 . . . 34222 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 34222 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '1D 1H' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34222 1 2 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34222 1 3 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34222 1 4 '2D DQF-COSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34222 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 34222 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name . _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 2 TSP protons . . . . ppm 0.00 internal direct 0.25 . . . . . 34222 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 34222 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '1D 1H' . . . 34222 1 2 '2D 1H-1H TOCSY' . . . 34222 1 3 '2D 1H-1H NOESY' . . . 34222 1 4 '2D DQF-COSY' . . . 34222 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 AC5 H1 H 1 8.463 0.000 . . . . . . A 5 AC5 H1 . 34222 1 2 . 1 1 1 1 AC5 HB11 H 1 1.707 0.000 . . . . . . A 5 AC5 HB11 . 34222 1 3 . 1 1 1 1 AC5 HB21 H 1 2.127 0.000 . . . . . . A 5 AC5 HB21 . 34222 1 4 . 1 1 1 1 AC5 HB22 H 1 1.827 0.000 . . . . . . A 5 AC5 HB22 . 34222 1 5 . 1 1 1 1 AC5 HG21 H 1 1.647 0.000 . . . . . . A 5 AC5 HG21 . 34222 1 6 . 1 1 1 1 AC5 HG22 H 1 1.532 0.000 . . . . . . A 5 AC5 HG22 . 34222 1 7 . 1 1 2 2 HIS H H 1 8.000 0.000 . . . . . . A 6 HIS H . 34222 1 8 . 1 1 2 2 HIS HA H 1 4.988 0.000 . . . . . . A 6 HIS HA . 34222 1 9 . 1 1 2 2 HIS HB2 H 1 3.096 0.000 . . . . . . A 6 HIS HB2 . 34222 1 10 . 1 1 2 2 HIS HB3 H 1 3.167 0.000 . . . . . . A 6 HIS HB3 . 34222 1 11 . 1 1 2 2 HIS HD2 H 1 7.268 0.000 . . . . . . A 6 HIS HD2 . 34222 1 12 . 1 1 2 2 HIS HE1 H 1 8.663 0.000 . . . . . . A 6 HIS HE1 . 34222 1 13 . 1 1 3 3 DPN H H 1 9.190 0.000 . . . . . . A 7 DPN H . 34222 1 14 . 1 1 3 3 DPN HA H 1 4.120 0.000 . . . . . . A 7 DPN HA . 34222 1 15 . 1 1 3 3 DPN HB2 H 1 3.062 0.000 . . . . . . A 7 DPN HB2 . 34222 1 16 . 1 1 3 3 DPN HB3 H 1 2.960 0.000 . . . . . . A 7 DPN HB3 . 34222 1 17 . 1 1 3 3 DPN HD1 H 1 7.197 0.002 . . . . . . A 7 DPN HD1 . 34222 1 18 . 1 1 3 3 DPN HD2 H 1 7.197 0.002 . . . . . . A 7 DPN HD2 . 34222 1 19 . 1 1 3 3 DPN HE1 H 1 7.291 0.000 . . . . . . A 7 DPN HE1 . 34222 1 20 . 1 1 3 3 DPN HE2 H 1 7.291 0.000 . . . . . . A 7 DPN HE2 . 34222 1 21 . 1 1 4 4 ARG H H 1 6.760 0.000 . . . . . . A 8 ARG H . 34222 1 22 . 1 1 4 4 ARG HA H 1 4.108 0.000 . . . . . . A 8 ARG HA . 34222 1 23 . 1 1 4 4 ARG HB2 H 1 0.770 0.001 . . . . . . A 8 ARG HB2 . 34222 1 24 . 1 1 4 4 ARG HB3 H 1 1.270 0.000 . . . . . . A 8 ARG HB3 . 34222 1 25 . 1 1 4 4 ARG HG2 H 1 0.466 0.000 . . . . . . A 8 ARG HG2 . 34222 1 26 . 1 1 4 4 ARG HG3 H 1 0.487 0.000 . . . . . . A 8 ARG HG3 . 34222 1 27 . 1 1 4 4 ARG HD2 H 1 2.760 0.000 . . . . . . A 8 ARG HD2 . 34222 1 28 . 1 1 4 4 ARG HD3 H 1 2.760 0.000 . . . . . . A 8 ARG HD3 . 34222 1 29 . 1 1 4 4 ARG HE H 1 7.297 0.001 . . . . . . A 8 ARG HE . 34222 1 30 . 1 1 5 5 TRP H H 1 8.005 0.000 . . . . . . A 9 TRP H . 34222 1 31 . 1 1 5 5 TRP HA H 1 4.707 0.000 . . . . . . A 9 TRP HA . 34222 1 32 . 1 1 5 5 TRP HB2 H 1 3.236 0.000 . . . . . . A 9 TRP HB2 . 34222 1 33 . 1 1 5 5 TRP HB3 H 1 3.416 0.000 . . . . . . A 9 TRP HB3 . 34222 1 34 . 1 1 5 5 TRP HD1 H 1 7.282 0.000 . . . . . . A 9 TRP HD1 . 34222 1 35 . 1 1 5 5 TRP HE1 H 1 10.704 0.000 . . . . . . A 9 TRP HE1 . 34222 1 36 . 1 1 5 5 TRP HE3 H 1 7.643 0.000 . . . . . . A 9 TRP HE3 . 34222 1 37 . 1 1 5 5 TRP HZ2 H 1 7.437 0.000 . . . . . . A 9 TRP HZ2 . 34222 1 38 . 1 1 5 5 TRP HZ3 H 1 7.014 0.001 . . . . . . A 9 TRP HZ3 . 34222 1 39 . 1 1 5 5 TRP HH2 H 1 7.075 0.000 . . . . . . A 9 TRP HH2 . 34222 1 40 . 1 1 6 6 ASP H H 1 7.965 0.000 . . . . . . A 10 ASP H . 34222 1 41 . 1 1 6 6 ASP HA H 1 4.716 0.000 . . . . . . A 10 ASP HA . 34222 1 42 . 1 1 6 6 ASP HB2 H 1 2.783 0.000 . . . . . . A 10 ASP HB2 . 34222 1 43 . 1 1 6 6 ASP HB3 H 1 2.783 0.000 . . . . . . A 10 ASP HB3 . 34222 1 44 . 1 1 7 7 NH2 HN1 H 1 7.538 0.000 . . . . . . A 11 NH2 HN1 . 34222 1 45 . 1 1 7 7 NH2 HN2 H 1 7.214 0.002 . . . . . . A 11 NH2 HN2 . 34222 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 34222 _Spectral_peak_list.ID 1 _Spectral_peak_list.Name . _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 3 _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 17 4.716 7.965 1 U 4.457e+04 0.00e+00 - 0 0 106 0 18 4.120 9.190 1 U 2.099e+04 0.00e+00 - 0 29 27 0 24 4.988 7.268 1 U 1.573e+04 0.00e+00 - 0 11 22 0 26 3.062 9.190 1 U 4.083e+04 0.00e+00 - 0 32 27 0 29 4.707 8.005 1 U 4.874e+04 0.00e+00 - 0 83 81 0 34 2.783 7.965 1 U 5.868e+04 0.00e+00 - 0 112 106 0 36 4.120 4.120 1 U 3.319e+05 0.00e+00 - 0 29 29 0 38 3.062 3.062 1 U 3.927e+05 0.00e+00 - 0 32 32 0 40 4.120 3.062 1 U 3.240e+04 0.00e+00 - 0 29 32 0 41 3.062 4.120 1 U 3.645e+04 0.00e+00 - 0 32 29 0 45 3.167 3.167 1 U 6.232e+05 0.00e+00 - 0 14 14 0 46 3.096 3.096 1 U 1.739e+05 0.00e+00 - 0 13 13 0 49 4.988 3.167 1 U 3.086e+04 0.00e+00 - 0 11 14 0 50 4.988 3.096 1 U 3.545e+04 0.00e+00 - 0 11 13 0 51 4.716 4.716 1 U 5.481e+04 0.00e+00 - 0 108 108 0 52 2.783 2.783 1 U 5.668e+05 0.00e+00 - 0 112 112 0 53 4.716 2.783 1 U 8.407e+04 0.00e+00 - 0 108 112 0 54 2.783 4.716 1 U 1.388e+04 0.00e+00 - 0 112 108 0 55 4.988 9.190 1 U 5.936e+04 0.00e+00 - 0 11 27 0 69 1.707 8.000 1 U 1.457e+04 0.00e+00 - 0 124 9 0 71 3.416 8.005 1 U 2.900e+04 0.00e+00 - 0 86 81 0 72 3.236 8.005 1 U 3.774e+04 0.00e+00 - 0 85 81 0 73 3.236 7.282 1 U 4.140e+04 0.00e+00 - 0 0 94 0 74 3.416 7.282 1 U 4.004e+04 0.00e+00 - 0 86 94 0 75 3.416 3.416 1 U 9.744e+04 0.00e+00 - 0 86 86 0 76 3.236 3.236 1 U 1.787e+05 0.00e+00 - 0 85 85 0 79 3.236 7.965 1 U 1.481e+04 0.00e+00 - 0 85 106 0 80 3.416 7.965 1 U 1.394e+04 0.00e+00 - 0 86 106 0 85 9.190 9.190 1 U 1.127e+05 0.00e+00 - 0 27 27 0 92 7.965 7.965 1 U 4.021e+05 0.00e+00 - 0 106 106 0 101 7.437 7.437 1 U 6.705e+05 0.00e+00 - 0 101 101 0 102 7.282 7.282 1 U 1.645e+06 0.00e+00 - 0 94 94 0 103 7.282 10.704 1 U 8.008e+04 0.00e+00 - 0 94 98 0 104 10.704 10.704 1 U 2.640e+05 0.00e+00 - 0 98 98 0 105 10.704 7.282 1 U 1.329e+05 0.00e+00 - 0 98 94 0 107 1.270 7.297 1 U 2.166e+04 0.00e+00 - 0 58 69 0 109 2.760 2.760 1 U 6.687e+05 0.00e+00 - 0 67 67 0 111 0.487 0.487 1 U 9.232e+04 0.00e+00 - 0 62 62 0 112 4.108 4.108 1 U 2.700e+05 0.00e+00 - 0 55 55 0 122 7.965 2.783 1 U 3.831e+04 0.00e+00 - 0 106 112 0 125 4.707 7.282 1 U 6.981e+04 0.00e+00 - 0 83 94 0 130 2.783 8.463 1 U 8.947e+04 0.00e+00 - 0 112 2 0 133 3.096 7.268 1 U 4.871e+04 0.00e+00 - 0 13 22 0 134 3.167 7.268 1 U 4.667e+04 0.00e+00 - 0 14 22 0 137 7.268 7.268 1 U 1.841e+06 0.00e+00 - 0 22 22 0 143 4.716 7.538 1 U 3.172e+04 0.00e+00 - 0 108 128 0 144 7.538 7.538 1 U 2.865e+05 0.00e+00 - 0 128 128 0 145 7.965 7.538 1 U 1.657e+04 0.00e+00 - 0 106 128 0 146 7.538 7.965 1 U 2.548e+04 0.00e+00 - 0 128 106 0 155 4.707 3.416 1 U 3.886e+04 0.00e+00 - 0 83 86 0 157 7.965 3.236 1 U 1.709e+04 0.00e+00 - 0 106 85 0 159 7.282 3.236 1 U 1.886e+04 0.00e+00 - 0 94 85 0 160 8.000 3.096 1 U 2.783e+04 0.00e+00 - 0 9 13 0 161 8.000 3.167 1 U 2.719e+04 0.00e+00 - 0 9 14 0 162 7.268 3.167 1 U 1.877e+04 0.00e+00 - 0 22 14 0 163 7.268 3.096 1 U 1.959e+04 0.00e+00 - 0 22 13 0 172 7.538 2.783 1 U 1.586e+04 0.00e+00 - 0 128 112 0 175 2.783 7.538 1 U 2.333e+04 0.00e+00 - 0 112 128 0 208 4.108 8.005 1 U 4.709e+04 0.00e+00 - 0 55 81 0 209 4.108 6.760 1 U 1.620e+04 0.00e+00 - 0 0 53 0 212 6.760 9.190 1 U 5.367e+03 0.00e+00 - 0 53 27 0 215 8.463 8.463 1 U 2.139e+05 0.00e+00 - 0 2 2 0 223 6.760 8.005 1 U 2.868e+04 0.00e+00 - 0 53 81 0 225 8.005 4.108 1 U 3.168e+04 0.00e+00 - 0 81 55 0 226 1.270 8.005 1 U 9.772e+03 0.00e+00 - 0 58 81 0 230 0.466 0.466 1 U 1.101e+05 0.00e+00 - 0 61 61 0 232 1.270 0.466 1 U 1.506e+04 0.00e+00 - 0 58 61 0 233 1.270 1.270 1 U 1.738e+05 0.00e+00 - 0 58 58 0 235 0.466 1.270 1 U 2.340e+04 0.00e+00 - 0 61 58 0 236 2.760 1.270 1 U 2.487e+04 0.00e+00 - 0 67 58 0 238 2.760 0.466 1 U 3.790e+04 0.00e+00 - 0 67 61 0 239 1.270 2.760 1 U 3.454e+04 0.00e+00 - 0 58 67 0 241 0.466 2.760 1 U 6.563e+04 0.00e+00 - 0 61 67 0 242 0.466 4.108 1 U 3.627e+04 0.00e+00 - 0 61 55 0 244 1.270 4.108 1 U 5.354e+04 0.00e+00 - 0 58 55 0 245 2.760 4.108 1 U 3.104e+04 0.00e+00 - 0 67 55 0 246 4.108 0.466 1 U 2.214e+04 0.00e+00 - 0 55 61 0 248 4.108 1.270 1 U 3.581e+04 0.00e+00 - 0 55 58 0 249 4.108 2.760 1 U 2.977e+04 0.00e+00 - 0 55 67 0 251 2.760 7.297 1 U 9.590e+04 0.00e+00 - 0 67 69 0 255 0.466 6.760 1 U 7.579e+03 0.00e+00 - 0 61 53 0 256 1.270 6.760 1 U 5.793e+03 0.00e+00 - 0 58 53 0 257 6.760 6.760 1 U 2.895e+04 0.00e+00 - 0 53 53 0 260 7.282 3.416 1 U 1.552e+04 0.00e+00 - 0 94 86 0 261 6.760 3.062 1 U 8.817e+03 0.00e+00 - 0 53 32 0 262 7.965 3.416 1 U 1.511e+04 0.00e+00 - 0 106 86 0 263 6.760 2.760 1 U 1.139e+04 0.00e+00 - 0 53 67 0 265 6.760 1.270 1 U 7.215e+03 0.00e+00 - 0 53 58 0 268 0.466 7.297 1 U 5.065e+04 0.00e+00 - 0 61 69 0 269 4.988 8.000 1 U 3.877e+04 0.00e+00 - 0 11 9 0 270 8.000 8.000 1 U 8.267e+05 0.00e+00 - 0 9 9 0 271 7.268 8.000 1 U 3.204e+04 0.00e+00 - 0 0 9 0 274 3.167 8.000 1 U 4.492e+04 0.00e+00 - 0 14 9 0 275 3.096 8.000 1 U 4.158e+04 0.00e+00 - 0 13 9 0 280 9.190 3.167 1 U 1.065e+04 0.00e+00 - 0 27 14 0 284 8.000 9.190 1 U 1.224e+04 0.00e+00 - 0 9 27 0 285 9.190 8.000 1 U 1.452e+04 0.00e+00 - 0 27 9 0 286 7.297 7.297 1 U 4.034e+06 0.00e+00 - 0 69 69 0 287 7.297 2.760 1 U 5.999e+04 0.00e+00 - 0 69 67 0 288 7.297 1.270 1 U 9.636e+03 0.00e+00 - 0 69 58 0 291 4.716 8.463 1 U 3.998e+04 0.00e+00 - 0 108 2 0 292 3.167 9.190 1 U 1.165e+04 0.00e+00 - 0 14 27 0 293 3.096 9.190 1 U 1.195e+04 0.00e+00 - 0 0 27 0 298 3.416 7.643 1 U 4.126e+04 0.00e+00 - 0 86 95 0 299 10.704 7.437 1 U 5.547e+04 0.00e+00 - 0 98 101 0 300 7.437 10.704 1 U 3.354e+04 0.00e+00 - 0 101 98 0 301 7.437 7.075 1 U 1.178e+05 0.00e+00 - 0 101 102 0 302 7.075 7.075 1 U 6.275e+05 0.00e+00 - 0 102 102 0 304 7.643 7.643 1 U 4.211e+05 0.00e+00 - 0 95 95 0 305 7.643 7.014 1 U 8.291e+04 0.00e+00 - 0 95 99 0 306 7.014 7.014 1 U 6.326e+05 0.00e+00 - 0 99 99 0 308 7.075 7.437 1 U 1.447e+05 0.00e+00 - 0 102 101 0 309 7.014 7.643 1 U 1.032e+05 0.00e+00 - 0 99 95 0 310 4.120 7.014 1 U 2.336e+04 0.00e+00 - 0 29 99 0 312 3.236 7.643 1 U 5.225e+04 0.00e+00 - 0 85 95 0 313 1.270 7.643 1 U 4.210e+03 0.00e+00 - 0 58 95 0 314 2.760 7.643 1 U 4.500e+03 0.00e+00 - 0 67 95 0 316 2.760 7.437 1 U 1.038e+04 0.00e+00 - 0 67 101 0 317 2.760 7.075 1 U 5.615e+03 0.00e+00 - 0 67 102 0 318 1.270 7.014 1 U 2.595e+03 0.00e+00 - 0 58 99 0 325 7.437 2.760 1 U 3.777e+03 0.00e+00 - 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0 126 126 0 470 1.532 1.532 1 U 6.736e+05 0.00e+00 - 0 127 127 0 484 1.647 8.000 1 U 1.348e+04 0.00e+00 - 0 126 9 0 499 7.215 7.215 1 U 1.187e+06 0.00e+00 - 0 129 129 0 502 2.783 7.215 1 U 3.300e+04 0.00e+00 - 0 112 129 0 505 2.127 2.127 1 U 1.766e+05 0.00e+00 - 0 130 130 0 506 1.827 1.827 1 U 3.000e+05 0.00e+00 - 0 131 131 0 510 2.127 7.268 1 U 3.339e+03 0.00e+00 - 0 130 22 0 518 0.770 0.770 1 U 7.250e+05 0.00e+00 - 0 57 57 0 519 1.270 0.770 1 U 6.163e+04 0.00e+00 - 0 58 57 0 520 1.270 0.487 1 U 1.654e+04 0.00e+00 - 0 58 62 0 521 2.760 0.770 1 U 2.121e+04 0.00e+00 - 0 67 57 0 522 4.108 0.772 1 U 2.796e+04 0.00e+00 - 0 55 57 0 523 4.120 2.960 1 U 3.068e+04 0.00e+00 - 0 29 31 0 524 2.960 2.960 1 U 3.435e+05 0.00e+00 - 0 31 31 0 525 2.960 4.120 1 U 3.640e+04 0.00e+00 - 0 31 29 0 526 2.960 9.190 1 U 3.440e+04 0.00e+00 - 0 31 27 0 527 2.960 7.196 1 U 9.116e+04 0.00e+00 - 0 31 132 0 528 3.062 7.196 1 U 8.369e+04 0.00e+00 - 0 32 132 0 529 4.120 7.196 1 U 8.278e+04 0.00e+00 - 0 29 132 0 530 4.120 7.293 1 U 4.165e+04 0.00e+00 - 0 29 0 0 531 2.960 7.291 1 U 4.461e+04 0.00e+00 - 0 31 133 0 532 7.196 7.196 1 U 1.642e+06 0.00e+00 - 0 132 132 0 533 1.707 8.463 1 U 4.018e+04 0.00e+00 - 0 124 2 0 534 1.827 8.463 1 U 5.546e+04 0.00e+00 - 0 131 2 0 535 2.127 8.465 1 U 1.895e+04 0.00e+00 - 0 130 2 0 536 9.190 7.199 1 U 1.832e+04 0.00e+00 - 0 27 132 0 537 7.197 9.190 1 U 1.250e+04 0.00e+00 - 0 132 27 0 539 7.643 8.005 1 U 2.850e+04 0.00e+00 - 0 95 81 0 540 8.005 7.643 1 U 3.200e+04 0.00e+00 - 0 81 95 0 541 0.770 7.299 1 U 1.980e+04 0.00e+00 - 0 57 69 0 542 0.770 8.005 1 U 1.020e+04 0.00e+00 - 0 57 81 0 543 0.466 7.197 1 U 1.870e+04 0.00e+00 - 0 61 132 0 544 0.770 7.200 1 U 8.431e+03 0.00e+00 - 0 57 132 0 545 0.770 7.643 1 U 5.014e+03 0.00e+00 - 0 57 95 0 546 1.270 7.202 1 U 9.995e+03 0.00e+00 - 0 58 132 0 547 2.127 8.000 1 U 1.343e+04 0.00e+00 - 0 130 9 0 548 1.827 8.000 1 U 2.388e+04 0.00e+00 - 0 131 9 0 549 1.532 8.000 1 U 2.005e+04 0.00e+00 - 0 127 9 0 550 4.120 7.076 1 U 1.035e+04 0.00e+00 - 0 29 102 0 551 3.096 7.643 1 U 1.114e+04 0.00e+00 - 0 13 95 0 552 3.062 7.014 1 U 7.783e+03 0.00e+00 - 0 32 99 0 553 3.416 7.016 1 U 5.030e+03 0.00e+00 - 0 86 99 0 554 2.972 7.999 1 U 7.474e+03 0.00e+00 - 0 0 0 0 555 4.988 4.988 1 U 4.773e+03 0.00e+00 - 0 11 11 0 556 4.707 4.707 1 U 3.998e+04 0.00e+00 - 0 83 83 0 557 7.291 7.291 1 U -2.591e+06 0.00e+00 - 0 133 133 0 558 4.716 7.211 1 U 2.610e+04 0.00e+00 - 0 108 129 0 559 4.120 6.761 1 U 1.721e+04 0.00e+00 - 0 29 0 0 561 4.707 7.965 1 U 4.349e+04 0.00e+00 - 0 83 0 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 . . 16 ppm . . . 4.76 . . 34222 1 2 . . H 1 H . . 16 ppm . . . 4.76 . . 34222 1 stop_ save_