data_6941 save_study_list _Study_list.Sf_category study_list _Study_list.Sf_framecode study_list _Study_list.Entry_ID 6941 _Study_list.ID 1 loop_ _Study.ID _Study.Name _Study.Type _Study.Details _Study.Entry_ID _Study.Study_list_ID 1 'Investigation of the conformation of the XAO peptide at 5oC using NMR.' 'Structure analysis' 'Chemical shifts data for the XAO peptide [Ac-Dab-Dab-(Ala)7-Orn-Orn-NH2 where Dab is diaminobutyric acid and Orn is ornithine).' 6941 1 stop_ loop_ _Study_keyword.Study_ID _Study_keyword.Keyword _Study_keyword.Entry_ID _Study_keyword.Study_list_ID . 'alanine-based peptides' 6941 1 . 'chemical shift' 6941 1 stop_ save_ ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 6941 _Entry.Title ; '1H, 13C, and 15N Chemical Shift Assignments for Ac-Dab-Dab-(Ala)7-Orn-Orn-NH2 where Dab-diaminobutyric acid; Orn - ornithine' ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2004-01-17 _Entry.Accession_date 2004-01-17 _Entry.Last_release_date 2007-01-29 _Entry.Original_release_date 2007-01-29 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version . _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _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.Entry_ID 1 Joanna Makowska . . . 6941 2 Sylwia Rodziewicz-Motowidlo . . . 6941 3 Katarzyna Baginska . . . 6941 4 Jorge Vila . A. . 6941 5 Adam Liwo . . . 6941 6 Lech Chmurzynski . K. . 6941 7 Harold Scheraga . A. . 6941 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID . . 'Faculty of Chemistry, University of Gdansk' . 6941 . . 'Baker Laboratory of Chemistry and Chemical Biology, Cornell University' . 6941 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 6941 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 28 6941 '15N chemical shifts' 12 6941 '1H chemical shifts' 69 6941 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2007-01-29 2006-01-17 original author . 6941 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 6941 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 16446433 _Citation.Full_citation . _Citation.Title ; Polyproline II conformation is one of many local conformational states and is not an overall conformation of unfolded peptides and proteins ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Proc. Natl. Acad. Sci. U.S.A.' _Citation.Journal_name_full . _Citation.Journal_volume 103 _Citation.Journal_issue 6 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _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 1744 _Citation.Page_last 1749 _Citation.Year 2006 _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.Entry_ID _Citation_author.Citation_ID 1 Joanna Makowska . . . 6941 1 2 Sylwia Rodziewicz-Motowidlo . . . 6941 1 3 Katarzyna Baginska . . . 6941 1 4 Jorge Vila . A. . 6941 1 5 Adam Liwo . . . 6941 1 6 Lech Chmurzynski . K. . 6941 1 7 Harold Scheraga . A. . 6941 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 6941 _Assembly.ID 1 _Assembly.Name XAO _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states yes _Assembly.Ambiguous_chem_comp_sites no _Assembly.Molecules_in_chemical_exchange no _Assembly.Paramagnetic no _Assembly.Thiol_state 'not present' _Assembly.Molecular_mass 985.5 _Assembly.Enzyme_commission_number . _Assembly.Details Ac-Dab-Dab-(Ala)7-Orn-Orn-NH2 _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 'subunit 1' 1 $XAO . . yes unfolded no no . . . 6941 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_XAO _Entity.Sf_category entity _Entity.Sf_framecode XAO _Entity.Entry_ID 6941 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name XAO _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code XXAAAAAAAXX _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states yes _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer yes _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 11 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 985.5 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _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 XAO . 6941 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 . DAB . 6941 1 2 . DAB . 6941 1 3 . ALA . 6941 1 4 . ALA . 6941 1 5 . ALA . 6941 1 6 . ALA . 6941 1 7 . ALA . 6941 1 8 . ALA . 6941 1 9 . ALA . 6941 1 10 . ORN . 6941 1 11 . ORN . 6941 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 . DAB 1 1 6941 1 . DAB 2 2 6941 1 . ALA 3 3 6941 1 . ALA 4 4 6941 1 . ALA 5 5 6941 1 . ALA 6 6 6941 1 . ALA 7 7 6941 1 . ALA 8 8 6941 1 . ALA 9 9 6941 1 . ORN 10 10 6941 1 . ORN 11 11 6941 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 6941 _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.Subvariant _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.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $XAO . . . no . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6941 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 6941 _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_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _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.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $XAO . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6941 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_DAB _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_DAB _Chem_comp.Entry_ID 6941 _Chem_comp.ID DAB _Chem_comp.Provenance . _Chem_comp.Name '2,4-DIAMINOBUTYRIC ACID' _Chem_comp.Type 'L-PEPTIDE LINKING' _Chem_comp.BMRB_code . _Chem_comp.PDB_code DAB _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 1999-07-08 _Chem_comp.Modified_date 2011-06-04 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code A _Chem_comp.Three_letter_code DAB _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID ALA _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C4 H10 N2 O2' _Chem_comp.Formula_weight 118.134 _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 1B4H _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Fri Sep 2 12:08:45 2011 ; _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID C(CN)C(C(=O)O)N SMILES 'OpenEye OEToolkits' 1.5.0 6941 DAB C(CN)[C@@H](C(=O)O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 6941 DAB InChI=1S/C4H10N2O2/c5-2-1-3(6)4(7)8/h3H,1-2,5-6H2,(H,7,8)/t3-/m0/s1 InChI InChI 1.03 6941 DAB NCC[C@H](N)C(O)=O SMILES_CANONICAL CACTVS 3.341 6941 DAB NCC[CH](N)C(O)=O SMILES CACTVS 3.341 6941 DAB O=C(O)C(N)CCN SMILES ACDLabs 10.04 6941 DAB OGNSCSPNOLGXSM-VKHMYHEASA-N InChIKey InChI 1.03 6941 DAB stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID '(2S)-2,4-diaminobutanoic acid' 'SYSTEMATIC NAME' ACDLabs 10.04 6941 DAB '(2S)-2,4-diaminobutanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 6941 DAB 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 0 . . . . no no . . . . 5.023 . 19.617 . 15.440 . -1.730 0.370 -0.144 1 . 6941 DAB CA . CA . . C . . S 0 . . . . no no . . . . 3.913 . 20.238 . 16.167 . -0.275 0.523 -0.275 2 . 6941 DAB C . C . . C . . N 0 . . . . no no . . . . 2.618 . 20.237 . 15.378 . 0.171 -0.036 -1.601 3 . 6941 DAB O . O . . O . . N 0 . . . . no no . . . . 2.614 . 20.486 . 14.180 . -0.437 -0.949 -2.107 4 . 6941 DAB CB . CB . . C . . N 0 . . . . no no . . . . 4.246 . 21.725 . 16.419 . 0.421 -0.231 0.857 5 . 6941 DAB CG . CG . . C . . N 0 . . . . no no . . . . 5.328 . 21.739 . 17.514 . -0.032 0.337 2.203 6 . 6941 DAB ND . ND . . N . . N 0 . . . . no no . . . . 4.895 . 21.609 . 18.856 . 0.636 -0.388 3.292 7 . 6941 DAB OXT . OXT . . O . . N 0 . . . . no yes . . . . 1.527 . 19.883 . 16.072 . 1.245 0.479 -2.220 8 . 6941 DAB H . H . . H . . N 0 . . . . no no . . . . 5.894 . 19.617 . 15.970 . -1.969 0.660 0.791 9 . 6941 DAB H2 . H2 . . H . . N 0 . . . . no yes . . . . 5.151 . 20.054 . 14.527 . -1.923 -0.618 -0.200 10 . 6941 DAB HA . HA . . H . . N 0 . . . . no no . . . . 3.782 . 19.647 . 17.103 . -0.015 1.581 -0.221 11 . 6941 DAB HB2 . HB2 . . H . . N 0 . . . . no no . . . . 4.540 . 22.277 . 15.496 . 1.500 -0.117 0.760 12 . 6941 DAB HB3 . HB3 . . H . . N 0 . . . . no no . . . . 3.353 . 22.344 . 16.668 . 0.161 -1.288 0.803 13 . 6941 DAB HG2 . HG2 . . H . . N 0 . . . . no no . . . . 6.088 . 20.954 . 17.292 . -1.112 0.223 2.301 14 . 6941 DAB HG3 . HG3 . . H . . N 0 . . . . no no . . . . 5.945 . 22.661 . 17.412 . 0.227 1.394 2.257 15 . 6941 DAB HD1 . HD1 . . H . . N 0 . . . . no no . . . . 5.611 . 21.618 . 19.581 . 0.309 0.018 4.155 16 . 6941 DAB HD2 . HD2 . . H . . N 0 . . . . no no . . . . 4.329 . 20.765 . 18.949 . 0.288 -1.334 3.266 17 . 6941 DAB HXT . HXT . . H . . N 0 . . . . no yes . . . . 0.715 . 19.882 . 15.577 . 1.531 0.120 -3.071 18 . 6941 DAB 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 . 6941 DAB 2 . SING N H no N 2 . 6941 DAB 3 . SING N H2 no N 3 . 6941 DAB 4 . SING CA C no N 4 . 6941 DAB 5 . SING CA CB no N 5 . 6941 DAB 6 . SING CA HA no N 6 . 6941 DAB 7 . DOUB C O no N 7 . 6941 DAB 8 . SING C OXT no N 8 . 6941 DAB 9 . SING CB CG no N 9 . 6941 DAB 10 . SING CB HB2 no N 10 . 6941 DAB 11 . SING CB HB3 no N 11 . 6941 DAB 12 . SING CG ND no N 12 . 6941 DAB 13 . SING CG HG2 no N 13 . 6941 DAB 14 . SING CG HG3 no N 14 . 6941 DAB 15 . SING ND HD1 no N 15 . 6941 DAB 16 . SING ND HD2 no N 16 . 6941 DAB 17 . SING OXT HXT no N 17 . 6941 DAB stop_ save_ save_chem_comp_ORN _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_ORN _Chem_comp.Entry_ID 6941 _Chem_comp.ID ORN _Chem_comp.Provenance . _Chem_comp.Name L-ornithine _Chem_comp.Type 'L-PEPTIDE LINKING' _Chem_comp.BMRB_code . _Chem_comp.PDB_code ORN _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 1999-07-08 _Chem_comp.Modified_date 2011-06-04 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code A _Chem_comp.Three_letter_code ORN _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID ALA _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C5 H12 N2 O2' _Chem_comp.Formula_weight 132.161 _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 RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Fri Sep 2 12:10:20 2011 ; _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 AHLPHDHHMVZTML-BYPYZUCNSA-N InChIKey InChI 1.03 6941 ORN C(CC(C(=O)O)N)CN SMILES 'OpenEye OEToolkits' 1.7.0 6941 ORN C(C[C@@H](C(=O)O)N)CN SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.0 6941 ORN InChI=1S/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/t4-/m0/s1 InChI InChI 1.03 6941 ORN NCCC[C@H](N)C(O)=O SMILES_CANONICAL CACTVS 3.370 6941 ORN NCCC[CH](N)C(O)=O SMILES CACTVS 3.370 6941 ORN O=C(O)C(N)CCCN SMILES ACDLabs 12.01 6941 ORN stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID '(2S)-2,5-bis(azanyl)pentanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.7.0 6941 ORN L-ornithine 'SYSTEMATIC NAME' ACDLabs 12.01 6941 ORN 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 0 . . . . no no . . . . 60.217 . 198.291 . 50.550 . 0.747 1.775 0.281 1 . 6941 ORN CA . CA . . C . . S 0 . . . . no no . . . . 58.991 . 198.276 . 49.700 . 0.791 0.322 0.493 2 . 6941 ORN CB . CB . . C . . N 0 . . . . no no . . . . 58.217 . 196.979 . 49.925 . -0.353 -0.340 -0.275 3 . 6941 ORN CG . CG . . C . . N 0 . . . . no no . . . . 57.679 . 196.811 . 51.343 . -1.692 0.114 0.310 4 . 6941 ORN CD . CD . . C . . N 0 . . . . no no . . . . 56.975 . 195.478 . 51.502 . -2.836 -0.549 -0.459 5 . 6941 ORN NE . NE . . N . . N 0 . . . . no no . . . . 56.147 . 195.435 . 52.723 . -4.121 -0.113 0.104 6 . 6941 ORN C . C . . C . . N 0 . . . . no no . . . . 58.092 . 199.492 . 49.963 . 2.108 -0.218 -0.001 7 . 6941 ORN O . O . . O . . N 0 . . . . no no . . . . 58.299 . 200.196 . 50.976 . 2.766 0.421 -0.789 8 . 6941 ORN OXT . OXT . . O . . N 0 . . . . no yes . . . . 57.212 . 199.757 . 49.119 . 2.551 -1.408 0.433 9 . 6941 ORN H . H . . H . . N 0 . . . . no no . . . . 60.718 . 199.143 . 50.398 . 0.842 2.000 -0.698 10 . 6941 ORN H2 . H2 . . H . . N 0 . . . . no yes . . . . 59.956 . 198.226 . 51.513 . -0.099 2.171 0.663 11 . 6941 ORN HA . HA . . H . . N 0 . . . . no no . . . . 59.311 . 198.332 . 48.649 . 0.687 0.108 1.557 12 . 6941 ORN HB2 . HB2 . . H . . N 0 . . . . no no . . . . 57.361 . 196.971 . 49.235 . -0.300 -0.053 -1.326 13 . 6941 ORN HB3 . HB3 . . H . . N 0 . . . . no no . . . . 58.896 . 196.139 . 49.719 . -0.269 -1.424 -0.191 14 . 6941 ORN HG2 . HG2 . . H . . N 0 . . . . no no . . . . 58.519 . 196.859 . 52.052 . -1.745 -0.174 1.360 15 . 6941 ORN HG3 . HG3 . . H . . N 0 . . . . no no . . . . 56.964 . 197.620 . 51.552 . -1.776 1.197 0.225 16 . 6941 ORN HD2 . HD2 . . H . . N 0 . . . . no no . . . . 56.325 . 195.317 . 50.630 . -2.783 -0.262 -1.509 17 . 6941 ORN HD3 . HD3 . . H . . N 0 . . . . no no . . . . 57.734 . 194.684 . 51.563 . -2.751 -1.633 -0.374 18 . 6941 ORN HE1 . HE1 . . H . . N 0 . . . . no no . . . . 55.700 . 194.543 . 52.792 . -4.197 0.893 0.095 19 . 6941 ORN HE2 . HE2 . . H . . N 0 . . . . no no . . . . 56.727 . 195.580 . 53.524 . -4.894 -0.537 -0.387 20 . 6941 ORN HXT . HXT . . H . . N 0 . . . . no yes . . . . 56.755 . 200.549 . 49.376 . 3.401 -1.713 0.087 21 . 6941 ORN 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 . 6941 ORN 2 . SING N H no N 2 . 6941 ORN 3 . SING N H2 no N 3 . 6941 ORN 4 . SING CA CB no N 4 . 6941 ORN 5 . SING CA C no N 5 . 6941 ORN 6 . SING CA HA no N 6 . 6941 ORN 7 . SING CB CG no N 7 . 6941 ORN 8 . SING CB HB2 no N 8 . 6941 ORN 9 . SING CB HB3 no N 9 . 6941 ORN 10 . SING CG CD no N 10 . 6941 ORN 11 . SING CG HG2 no N 11 . 6941 ORN 12 . SING CG HG3 no N 12 . 6941 ORN 13 . SING CD NE no N 13 . 6941 ORN 14 . SING CD HD2 no N 14 . 6941 ORN 15 . SING CD HD3 no N 15 . 6941 ORN 16 . SING NE HE1 no N 16 . 6941 ORN 17 . SING NE HE2 no N 17 . 6941 ORN 18 . DOUB C O no N 18 . 6941 ORN 19 . SING C OXT no N 19 . 6941 ORN 20 . SING OXT HXT no N 20 . 6941 ORN stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 6941 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details 'The molecule was dissolved in acetate buffer' _Sample.Aggregate_sample_number . _Sample.Solvent_system . _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 XAO . . . 1 $XAO . . 4 . . mM . . . . 6941 1 2 'sodium acetate buffer' . . . . . . . 30 . . mM . . . . 6941 1 3 D2O . . . . . . . 10 . . % . . . . 6941 1 4 H2O . . . . . . . 90 . . % . . . . 6941 1 stop_ save_ ####################### # Sample conditions # ####################### save_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode conditions_1 _Sample_condition_list.Entry_ID 6941 _Sample_condition_list.ID 1 _Sample_condition_list.Details ; The XAO peptide was dissolved in 30 mM sodium acetate buffer (pH 4.5 in 10 % D2O). The peptide concentration was 4 mM. All 2D NMR spectra were recorded at 5oC except for the temperature coefficients of the chemical shifts, which were measured throughout the temperature range 5-44 oC. ; 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 4.5 0.01 pH 6941 1 temperature 298 0.01 K 6941 1 stop_ save_ ############################ # Computer software used # ############################ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 6941 _Software.ID 1 _Software.Name XEASY _Software.Version . _Software.Details ; F._Delaglio,_S._Grzesiek,_G._W._Vuister,_G._Zhu,_J._Pfeifer_and_A._Bax,_J._Biomol._NMR._6,_277-293_(1995) Bartles_C,_Xia_T,_Billeter_M,_G?nter_P,_W?thrich_K._(1995)_J._Biomol._NMR_5,_1-10. ; loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 1 . http://spin.niddk.nih.gov/NMRPipe/ 6941 1 2 . http://hugin.ethz.ch/wuthrich/software/xeasy/index.html 6941 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'NMR data processing' 6941 1 'peak assignments' 6941 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 6941 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model 'Varian Unity 500 Plus' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ ############################# # NMR applied experiments # ############################# save_NMR_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode NMR_experiment_list _Experiment_list.Entry_ID 6941 _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_NMR no . . . . . . . . . . 1 $sample_1 . . . 1 $conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 6941 1 2 1H1H_TOCSY no . . . . . . . . . . 1 $sample_1 . . . 1 $conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 6941 1 3 1H1H_NOESY no . . . . . . . . . . 1 $sample_1 . . . 1 $conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 6941 1 4 1H1H_ROESY no . . . . . . . . . . 1 $sample_1 . . . 1 $conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 6941 1 5 1H13C_HSQC no . . . . . . . . . . 1 $sample_1 . . . 1 $conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 6941 1 6 1H15N_HSQC no . . . . . . . . . . 1 $sample_1 . . . 1 $conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 6941 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_referencing _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_referencing _Chem_shift_reference.Entry_ID 6941 _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.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.251449530 . . . 1 $citation_1 . . 1 $citation_1 6941 1 H 1 DSS 'methyl protons' . . . . ppm 0.0 internal direct 1.0 . . . 1 $citation_1 . . 1 $citation_1 6941 1 N 15 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.101329118 . . . 1 $citation_1 . . 1 $citation_1 6941 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_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 6941 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_referencing _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 . 1D_NMR 1 $sample_1 isotropic 6941 1 . 1H1H_TOCSY 1 $sample_1 isotropic 6941 1 . 1H1H_NOESY 1 $sample_1 isotropic 6941 1 . 1H1H_ROESY 1 $sample_1 isotropic 6941 1 . 1H13C_HSQC 1 $sample_1 isotropic 6941 1 . 1H15N_HSQC 1 $sample_1 isotropic 6941 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_2 . . 6941 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.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 DAB H1 H 1 2.04 0.012 . 1 . . . . 1 DAB-AC H1 . 6941 1 2 . 1 1 1 1 DAB HA H 1 4.36 0.012 . 1 . . . . 1 DAB-AC HA . 6941 1 3 . 1 1 1 1 DAB HB2 H 1 2.14 0.012 . 1 . . . . 1 DAB-AC HB2 . 6941 1 4 . 1 1 1 1 DAB HB3 H 1 2.05 0.012 . 1 . . . . 1 DAB-AC HB3 . 6941 1 5 . 1 1 1 1 DAB HG2 H 1 3.08 0.012 . 2 . . . . 1 DAB-AC HG2 . 6941 1 6 . 1 1 1 1 DAB HG3 H 1 3.08 0.012 . 2 . . . . 1 DAB-AC HG3 . 6941 1 7 . 1 1 1 1 DAB HZ H 1 7.81 0.012 . 5 . . . . 1 DAB-AC HZ . 6941 1 8 . 1 1 1 1 DAB CA C 13 54.31 0.003 . 1 . . . . 1 DAB-AC CA . 6941 1 9 . 1 1 1 1 DAB CB C 13 31.50 0.003 . 1 . . . . 1 DAB-AC CB . 6941 1 10 . 1 1 1 1 DAB CG C 13 39.10 0.003 . 1 . . . . 1 DAB-AC CG . 6941 1 11 . 1 1 1 1 DAB N N 15 125 0.003 . 9 . . . . 1 DAB-AC N . 6941 1 12 . 1 1 1 1 DAB H H 1 8.63 0.012 . 1 . . . . 1 DAB_AC H . 6941 1 13 . 1 1 2 2 DAB H H 1 8.85 0.012 . 1 . . . . 2 DAB H . 6941 1 14 . 1 1 2 2 DAB HA H 1 4.42 0.012 . 1 . . . . 2 DAB HA . 6941 1 15 . 1 1 2 2 DAB HB2 H 1 2.17 0.012 . 1 . . . . 2 DAB HB2 . 6941 1 16 . 1 1 2 2 DAB HB3 H 1 2.08 0.012 . 1 . . . . 2 DAB HB3 . 6941 1 17 . 1 1 2 2 DAB HG2 H 1 3.08 0.012 . 2 . . . . 2 DAB HG2 . 6941 1 18 . 1 1 2 2 DAB HG3 H 1 3.08 0.012 . 2 . . . . 2 DAB HG3 . 6941 1 19 . 1 1 2 2 DAB HZ H 1 7.81 0.012 . 5 . . . . 2 DAB HZ . 6941 1 20 . 1 1 2 2 DAB CA C 13 53.98 0.003 . 1 . . . . 2 DAB CA . 6941 1 21 . 1 1 2 2 DAB CB C 13 31.58 0.003 . 1 . . . . 2 DAB CB . 6941 1 22 . 1 1 2 2 DAB CG C 13 39.10 0.003 . 1 . . . . 2 DAB CG . 6941 1 23 . 1 1 2 2 DAB N N 15 121.04 0.003 . 1 . . . . 2 DAB N . 6941 1 24 . 1 1 3 3 ALA H H 1 8.64 0.012 . 1 . . . . 3 ALA H . 6941 1 25 . 1 1 3 3 ALA HA H 1 4.25 0.012 . 1 . . . . 3 ALA HA . 6941 1 26 . 1 1 3 3 ALA HB1 H 1 1.39 0.012 . 1 . . . . 3 ALA HB . 6941 1 27 . 1 1 3 3 ALA HB2 H 1 1.39 0.012 . 1 . . . . 3 ALA HB . 6941 1 28 . 1 1 3 3 ALA HB3 H 1 1.39 0.012 . 1 . . . . 3 ALA HB . 6941 1 29 . 1 1 3 3 ALA CA C 13 52.54 0.003 . 1 . . . . 3 ALA CA . 6941 1 30 . 1 1 3 3 ALA CB C 13 19.14 0.003 . 1 . . . . 3 ALA CB . 6941 1 31 . 1 1 3 3 ALA N N 15 124.13 0.003 . 1 . . . . 3 ALA N . 6941 1 32 . 1 1 4 4 ALA H H 1 8.55 0.012 . 1 . . . . 4 ALA H . 6941 1 33 . 1 1 4 4 ALA HA H 1 4.24 0.012 . 1 . . . . 4 ALA HA . 6941 1 34 . 1 1 4 4 ALA HB1 H 1 1.39 0.012 . 1 . . . . 4 ALA HB . 6941 1 35 . 1 1 4 4 ALA HB2 H 1 1.39 0.012 . 1 . . . . 4 ALA HB . 6941 1 36 . 1 1 4 4 ALA HB3 H 1 1.39 0.012 . 1 . . . . 4 ALA HB . 6941 1 37 . 1 1 4 4 ALA CA C 13 52.54 0.003 . 1 . . . . 4 ALA CA . 6941 1 38 . 1 1 4 4 ALA CB C 13 19.14 0.003 . 1 . . . . 4 ALA CB . 6941 1 39 . 1 1 4 4 ALA N N 15 124.56 0.003 . 1 . . . . 4 ALA N . 6941 1 40 . 1 1 5 5 ALA H H 1 8.47 0.012 . 1 . . . . 5 ALA H . 6941 1 41 . 1 1 5 5 ALA HA H 1 4.23 0.012 . 1 . . . . 5 ALA HA . 6941 1 42 . 1 1 5 5 ALA HB1 H 1 1.39 0.012 . 1 . . . . 5 ALA HB . 6941 1 43 . 1 1 5 5 ALA HB2 H 1 1.39 0.012 . 1 . . . . 5 ALA HB . 6941 1 44 . 1 1 5 5 ALA HB3 H 1 1.39 0.012 . 1 . . . . 5 ALA HB . 6941 1 45 . 1 1 5 5 ALA CA C 13 52.54 0.003 . 1 . . . . 5 ALA CA . 6941 1 46 . 1 1 5 5 ALA CB C 13 19.14 0.003 . 1 . . . . 5 ALA CB . 6941 1 47 . 1 1 5 5 ALA N N 15 124.44 0.003 . 1 . . . . 5 ALA N . 6941 1 48 . 1 1 6 6 ALA H H 1 8.44 0.012 . 1 . . . . 6 ALA H . 6941 1 49 . 1 1 6 6 ALA HA H 1 4.23 0.012 . 1 . . . . 6 ALA HA . 6941 1 50 . 1 1 6 6 ALA HB1 H 1 1.39 0.012 . 1 . . . . 6 ALA HB . 6941 1 51 . 1 1 6 6 ALA HB2 H 1 1.39 0.012 . 1 . . . . 6 ALA HB . 6941 1 52 . 1 1 6 6 ALA HB3 H 1 1.39 0.012 . 1 . . . . 6 ALA HB . 6941 1 53 . 1 1 6 6 ALA CA C 13 52.54 0.003 . 1 . . . . 6 ALA CA . 6941 1 54 . 1 1 6 6 ALA CB C 13 19.14 0.003 . 1 . . . . 6 ALA CB . 6941 1 55 . 1 1 6 6 ALA N N 15 124.17 0.003 . 1 . . . . 6 ALA N . 6941 1 56 . 1 1 7 7 ALA H H 1 8.40 0.012 . 1 . . . . 7 ALA H . 6941 1 57 . 1 1 7 7 ALA HA H 1 4.23 0.012 . . . . . . 7 ALA HA . 6941 1 58 . 1 1 7 7 ALA HB1 H 1 1.39 0.012 . 1 . . . . 7 ALA HB . 6941 1 59 . 1 1 7 7 ALA HB2 H 1 1.39 0.012 . 1 . . . . 7 ALA HB . 6941 1 60 . 1 1 7 7 ALA HB3 H 1 1.39 0.012 . 1 . . . . 7 ALA HB . 6941 1 61 . 1 1 7 7 ALA CA C 13 52.54 0.003 . 1 . . . . 7 ALA CA . 6941 1 62 . 1 1 7 7 ALA CB C 13 19.14 0.003 . 1 . . . . 7 ALA CB . 6941 1 63 . 1 1 7 7 ALA N N 15 124.04 0.003 . 1 . . . . 7 ALA N . 6941 1 64 . 1 1 8 8 ALA H H 1 8.34 0.012 . 1 . . . . 8 ALA H . 6941 1 65 . 1 1 8 8 ALA HA H 1 4.24 0.012 . 1 . . . . 8 ALA HA . 6941 1 66 . 1 1 8 8 ALA HB1 H 1 1.39 0.012 . 1 . . . . 8 ALA HB . 6941 1 67 . 1 1 8 8 ALA HB2 H 1 1.39 0.012 . 1 . . . . 8 ALA HB . 6941 1 68 . 1 1 8 8 ALA HB3 H 1 1.39 0.012 . 1 . . . . 8 ALA HB . 6941 1 69 . 1 1 8 8 ALA CA C 13 52.54 0.003 . 1 . . . . 8 ALA CA . 6941 1 70 . 1 1 8 8 ALA CB C 13 19.14 0.003 . 1 . . . . 8 ALA CB . 6941 1 71 . 1 1 8 8 ALA N N 15 123.84 0.003 . 1 . . . . 8 ALA N . 6941 1 72 . 1 1 9 9 ALA H H 1 8.36 0.012 . 1 . . . . 9 ALA H . 6941 1 73 . 1 1 9 9 ALA HA H 1 4.24 0.012 . 1 . . . . 9 ALA HA . 6941 1 74 . 1 1 9 9 ALA HB1 H 1 1.39 0.012 . 1 . . . . 9 ALA HB . 6941 1 75 . 1 1 9 9 ALA HB2 H 1 1.39 0.012 . 1 . . . . 9 ALA HB . 6941 1 76 . 1 1 9 9 ALA HB3 H 1 1.39 0.012 . 1 . . . . 9 ALA HB . 6941 1 77 . 1 1 9 9 ALA CA C 13 52.54 0.003 . 1 . . . . 9 ALA CA . 6941 1 78 . 1 1 9 9 ALA CB C 13 19.14 0.003 . 1 . . . . 9 ALA CB . 6941 1 79 . 1 1 9 9 ALA N N 15 124.01 0.003 . 1 . . . . 9 ALA N . 6941 1 80 . 1 1 10 10 ORN H H 1 8.51 0.012 . 1 . . . . 10 ORN H . 6941 1 81 . 1 1 10 10 ORN HA H 1 4.31 0.012 . 1 . . . . 10 ORN HA . 6941 1 82 . 1 1 10 10 ORN HB2 H 1 1.87 0.012 . 1 . . . . 10 ORN HB2 . 6941 1 83 . 1 1 10 10 ORN HB3 H 1 1.79 0.012 . 1 . . . . 10 ORN HB3 . 6941 1 84 . 1 1 10 10 ORN HG2 H 1 1.78 0.012 . 2 . . . . 10 ORN HG2 . 6941 1 85 . 1 1 10 10 ORN HG3 H 1 1.78 0.012 . 2 . . . . 10 ORN HG3 . 6941 1 86 . 1 1 10 10 ORN HD2 H 1 3.02 0.012 . 2 . . . . 10 ORN HD2 . 6941 1 87 . 1 1 10 10 ORN HD3 H 1 3.02 0.012 . 2 . . . . 10 ORN HD3 . 6941 1 88 . 1 1 10 10 ORN HZ H 1 7.69 0.012 . 5 . . . . 10 ORN HZ . 6941 1 89 . 1 1 10 10 ORN CA C 13 55.89 0.003 . 1 . . . . 10 ORN CA . 6941 1 90 . 1 1 10 10 ORN CB C 13 30.68 0.003 . 1 . . . . 10 ORN CB . 6941 1 91 . 1 1 10 10 ORN CG C 13 26.13 0.003 . 1 . . . . 10 ORN CG . 6941 1 92 . 1 1 10 10 ORN CD C 13 41.79 0.003 . 1 . . . . 10 ORN CD . 6941 1 93 . 1 1 10 10 ORN N N 15 121.14 0.003 . 1 . . . . 10 ORN N . 6941 1 94 . 1 1 11 11 ORN H H 1 8.63 0.012 . 1 . . . . 11 ORN-NH2 H . 6941 1 95 . 1 1 11 11 ORN HA H 1 4.30 0.012 . 1 . . . . 11 ORN-NH2 HA . 6941 1 96 . 1 1 11 11 ORN HB2 H 1 1.88 0.012 . 1 . . . . 11 ORN-NH2 HB2 . 6941 1 97 . 1 1 11 11 ORN HB3 H 1 1.79 0.012 . 1 . . . . 11 ORN-NH2 HB3 . 6941 1 98 . 1 1 11 11 ORN HG2 H 1 1.73 0.012 . 2 . . . . 11 ORN-NH2 HG2 . 6941 1 99 . 1 1 11 11 ORN HG3 H 1 1.72 0.012 . 2 . . . . 11 ORN-NH2 HG3 . 6941 1 100 . 1 1 11 11 ORN HD2 H 1 3.02 0.012 . 2 . . . . 11 ORN-NH2 HD2 . 6941 1 101 . 1 1 11 11 ORN HD3 H 1 3.02 0.012 . 2 . . . . 11 ORN-NH2 HD3 . 6941 1 102 . 1 1 11 11 ORN HZ H 1 7.69 0.012 . 5 . . . . 11 ORN-NH2 HZ . 6941 1 103 . 1 1 11 11 ORN H1 H 1 7.28 0.012 . 1 . . . . 11 ORN-NH2 H1 . 6941 1 104 . 1 1 11 11 ORN CA C 13 55.89 0.003 . 1 . . . . 11 ORN-NH2 CA . 6941 1 105 . 1 1 11 11 ORN CB C 13 30.68 0.003 . 1 . . . . 11 ORN-NH2 CB . 6941 1 106 . 1 1 11 11 ORN CG C 13 26.13 0.003 . 1 . . . . 11 ORN-NH2 CG . 6941 1 107 . 1 1 11 11 ORN CD C 13 41.79 0.003 . 1 . . . . 11 ORN-NH2 CD . 6941 1 108 . 1 1 11 11 ORN N N 15 125.0 0.003 . 9 . . . . 11 ORN-NH2 N . 6941 1 109 . 1 1 11 11 ORN NH2 N 15 109.45 0.003 . 1 . . . . 11 ORN-NH2 NH2 . 6941 1 stop_ loop_ _Ambiguous_atom_chem_shift.Ambiguous_shift_set_ID _Ambiguous_atom_chem_shift.Atom_chem_shift_ID _Ambiguous_atom_chem_shift.Entry_ID _Ambiguous_atom_chem_shift.Assigned_chem_shift_list_ID 1 7 6941 1 1 19 6941 1 2 88 6941 1 2 102 6941 1 stop_ save_