data_6101 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 6101 _Entry.Title ; Solution Structure of a D,L-Alternating Oligonorleucine as a Model of Double-Stranded Antiparallel beta-helix ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2004-02-19 _Entry.Accession_date 2004-02-19 _Entry.Last_release_date . _Entry.Original_release_date . _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 E. Navarro . . . 6101 2 E. Fennude . . . 6101 3 B. Celda . . . 6101 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 6101 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 15 6101 '1H chemical shifts' 86 6101 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 4 . . 2008-08-11 2004-02-19 update BMRB 'Updating non-standard residue' 6101 3 . . 2008-07-11 2004-02-19 update BMRB 'Updating non-standard residue' 6101 2 . . 2008-03-24 2004-02-19 update BMRB . 6101 1 . . 2004-05-15 2004-02-19 original author . 6101 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 1S1O 'BMRB Entry Tracking System' 6101 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 6101 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 12115137 _Citation.Full_citation . _Citation.Title 'Solution Structure of a D,L-Alternating Oligonorleucine as a Model of Double-Stranded Antiparallel beta-helix' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Biopolymers _Citation.Journal_name_full . _Citation.Journal_volume 64 _Citation.Journal_issue 4 _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 198 _Citation.Page_last 209 _Citation.Year 2002 _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 E. Navarro . . . 6101 1 2 E. Fennude . . . 6101 1 3 B. Celda . . . 6101 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID beta-helix 6101 1 d,l-alternating 6101 1 gramicidin 6101 1 norleucine 6101 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_ESTER _Assembly.Sf_category assembly _Assembly.Sf_framecode system_ESTER _Assembly.Entry_ID 6101 _Assembly.ID 1 _Assembly.Name 'BOC-L-NLE-(D-NLE-L-NLE)5-D-NLE(METHYL)-L-NLE-D-NLE-L-NLE METHYL ESTER' _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 'not present' _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Assembly_type.Type _Assembly_type.Entry_ID _Assembly_type.Assembly_ID dimer 6101 1 stop_ 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 'METHYL ESTER chain A' 1 $METHYL_ESTER . . . native . . . . . 6101 1 2 'METHYL ESTER chain B' 1 $METHYL_ESTER . . . native . . . . . 6101 1 stop_ loop_ _Assembly_db_link.Author_supplied _Assembly_db_link.Database_code _Assembly_db_link.Accession_code _Assembly_db_link.Entry_mol_code _Assembly_db_link.Entry_mol_name _Assembly_db_link.Entry_experimental_method _Assembly_db_link.Entry_structure_resolution _Assembly_db_link.Entry_relation_type _Assembly_db_link.Entry_details _Assembly_db_link.Entry_ID _Assembly_db_link.Assembly_ID . PDB 1S1O . . . . . . 6101 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'BOC-L-NLE-(D-NLE-L-NLE)5-D-NLE(METHYL)-L-NLE-D-NLE-L-NLE METHYL ESTER' system 6101 1 'METHYL ESTER' abbreviation 6101 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_METHYL_ESTER _Entity.Sf_category entity _Entity.Sf_framecode METHYL_ESTER _Entity.Entry_ID 6101 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'METHYL ESTER' _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 XXXXXXXXXXXXXXX _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 . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 15 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _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 . _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 'METHYL ESTER' common 6101 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 1 NLE . 6101 1 2 2 DNE . 6101 1 3 3 NLE . 6101 1 4 4 DNE . 6101 1 5 5 NLE . 6101 1 6 6 DNE . 6101 1 7 7 NLE . 6101 1 8 8 DNE . 6101 1 9 9 NLE . 6101 1 10 10 DNE . 6101 1 11 11 NLE . 6101 1 12 12 DNM . 6101 1 13 13 NLE . 6101 1 14 14 DNE . 6101 1 15 15 NLE . 6101 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 . NLE 1 1 6101 1 . DNE 2 2 6101 1 . NLE 3 3 6101 1 . DNE 4 4 6101 1 . NLE 5 5 6101 1 . DNE 6 6 6101 1 . NLE 7 7 6101 1 . DNE 8 8 6101 1 . NLE 9 9 6101 1 . DNE 10 10 6101 1 . NLE 11 11 6101 1 . DNM 12 12 6101 1 . NLE 13 13 6101 1 . DNE 14 14 6101 1 . NLE 15 15 6101 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 6101 _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 $METHYL_ESTER . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6101 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 6101 _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 $METHYL_ESTER . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6101 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_NLE _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_NLE _Chem_comp.Entry_ID 6101 _Chem_comp.ID NLE _Chem_comp.Provenance . _Chem_comp.Name NORLEUCINE _Chem_comp.Type 'L-PEPTIDE LINKING' _Chem_comp.BMRB_code . _Chem_comp.PDB_code NLE _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 L _Chem_comp.Three_letter_code NLE _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 LEU _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 'C6 H13 N O2' _Chem_comp.Formula_weight 131.173 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site EBI _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Fri Feb 3 15:46:34 2012 ; _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 CCCCC(C(=O)O)N SMILES 'OpenEye OEToolkits' 1.5.0 6101 NLE CCCC[C@@H](C(=O)O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 6101 NLE CCCC[C@H](N)C(O)=O SMILES_CANONICAL CACTVS 3.341 6101 NLE CCCC[CH](N)C(O)=O SMILES CACTVS 3.341 6101 NLE InChI=1S/C6H13NO2/c1-2-3-4-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)/t5-/m0/s1 InChI InChI 1.03 6101 NLE LRQKBLKVPFOOQJ-YFKPBYRVSA-N InChIKey InChI 1.03 6101 NLE O=C(O)C(N)CCCC SMILES ACDLabs 10.04 6101 NLE 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-aminohexanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 6101 NLE L-norleucine 'SYSTEMATIC NAME' ACDLabs 10.04 6101 NLE 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 . . . . 16.557 . 39.518 . 17.898 . 0.720 1.773 0.288 1 . 6101 NLE CA . CA . . C . . S 0 . . . . no no . . . . 15.812 . 40.611 . 17.285 . 0.763 0.319 0.492 2 . 6101 NLE C . C . . C . . N 0 . . . . no no . . . . 16.773 . 41.690 . 16.789 . 2.084 -0.218 0.003 3 . 6101 NLE O . O . . O . . N 0 . . . . no no . . . . 16.479 . 42.322 . 15.753 . 2.747 0.426 -0.776 4 . 6101 NLE OXT . OXT . . O . . N 0 . . . . no yes . . . . 17.818 . 41.883 . 17.441 . 2.524 -1.411 0.433 5 . 6101 NLE CB . CB . . C . . N 0 . . . . no no . . . . 14.816 . 41.205 . 18.283 . -0.375 -0.340 -0.289 6 . 6101 NLE CG . CG . . C . . N 0 . . . . no no . . . . 13.697 . 40.254 . 18.678 . -1.718 0.110 0.290 7 . 6101 NLE CD . CD . . C . . N 0 . . . . no no . . . . 12.730 . 40.911 . 19.645 . -2.857 -0.549 -0.491 8 . 6101 NLE CE . CE . . C . . N 0 . . . . no no . . . . 11.636 . 39.956 . 20.071 . -4.200 -0.099 0.087 9 . 6101 NLE H . H . . H . . N 0 . . . . no no . . . . 16.728 . 38.807 . 17.216 . 0.822 2.004 -0.689 10 . 6101 NLE HN2 . HN2 . . H . . N 0 . . . . no yes . . . . 17.429 . 39.863 . 18.245 . -0.129 2.166 0.666 11 . 6101 NLE HA . HA . . H . . N 0 . . . . no no . . . . 15.250 . 40.215 . 16.426 . 0.652 0.097 1.553 12 . 6101 NLE HXT . HXT . . H . . N 0 . . . . no yes . . . . 18.329 . 42.568 . 17.026 . 3.377 -1.713 0.092 13 . 6101 NLE HB2 . HB2 . . H . . N 0 . . . . no no . . . . 15.369 . 41.477 . 19.194 . -0.315 -0.046 -1.337 14 . 6101 NLE HB3 . HB3 . . H . . N 0 . . . . no no . . . . 14.345 . 42.069 . 17.792 . -0.290 -1.424 -0.211 15 . 6101 NLE HG2 . HG2 . . H . . N 0 . . . . no no . . . . 13.147 . 39.956 . 17.773 . -1.779 -0.184 1.338 16 . 6101 NLE HG3 . HG3 . . H . . N 0 . . . . no no . . . . 14.143 . 39.379 . 19.173 . -1.803 1.194 0.211 17 . 6101 NLE HD2 . HD2 . . H . . N 0 . . . . no no . . . . 13.286 . 41.234 . 20.538 . -2.796 -0.255 -1.539 18 . 6101 NLE HD3 . HD3 . . H . . N 0 . . . . no no . . . . 12.263 . 41.768 . 19.138 . -2.772 -1.633 -0.413 19 . 6101 NLE HE1 . HE1 . . H . . N 0 . . . . no no . . . . 11.747 . 39.724 . 21.141 . -4.284 0.985 0.009 20 . 6101 NLE HE2 . HE2 . . H . . N 0 . . . . no no . . . . 10.655 . 40.422 . 19.897 . -5.011 -0.568 -0.469 21 . 6101 NLE HE3 . HE3 . . H . . N 0 . . . . no no . . . . 11.711 . 39.028 . 19.485 . -4.260 -0.393 1.135 22 . 6101 NLE 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 . 6101 NLE 2 . SING N H no N 2 . 6101 NLE 3 . SING N HN2 no N 3 . 6101 NLE 4 . SING CA C no N 4 . 6101 NLE 5 . SING CA CB no N 5 . 6101 NLE 6 . SING CA HA no N 6 . 6101 NLE 7 . DOUB C O no N 7 . 6101 NLE 8 . SING C OXT no N 8 . 6101 NLE 9 . SING OXT HXT no N 9 . 6101 NLE 10 . SING CB CG no N 10 . 6101 NLE 11 . SING CB HB2 no N 11 . 6101 NLE 12 . SING CB HB3 no N 12 . 6101 NLE 13 . SING CG CD no N 13 . 6101 NLE 14 . SING CG HG2 no N 14 . 6101 NLE 15 . SING CG HG3 no N 15 . 6101 NLE 16 . SING CD CE no N 16 . 6101 NLE 17 . SING CD HD2 no N 17 . 6101 NLE 18 . SING CD HD3 no N 18 . 6101 NLE 19 . SING CE HE1 no N 19 . 6101 NLE 20 . SING CE HE2 no N 20 . 6101 NLE 21 . SING CE HE3 no N 21 . 6101 NLE stop_ save_ save_chem_comp_DNE _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_DNE _Chem_comp.Entry_ID 6101 _Chem_comp.ID DNE _Chem_comp.Provenance . _Chem_comp.Name D-NORLEUCINE _Chem_comp.Type 'D-PEPTIDE LINKING' _Chem_comp.BMRB_code . _Chem_comp.PDB_code DNE _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2003-11-14 _Chem_comp.Modified_date 2011-06-04 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code L _Chem_comp.Three_letter_code DNE _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 . _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 'C6 H13 N O2' _Chem_comp.Formula_weight 131.173 _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 yes _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 Feb 3 15:48:24 2012 ; _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 CCCCC(C(=O)O)N SMILES 'OpenEye OEToolkits' 1.5.0 6101 DNE CCCC[C@H](C(=O)O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 6101 DNE CCCC[C@@H](N)C(O)=O SMILES_CANONICAL CACTVS 3.341 6101 DNE CCCC[CH](N)C(O)=O SMILES CACTVS 3.341 6101 DNE InChI=1S/C6H13NO2/c1-2-3-4-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)/t5-/m1/s1 InChI InChI 1.03 6101 DNE LRQKBLKVPFOOQJ-RXMQYKEDSA-N InChIKey InChI 1.03 6101 DNE O=C(O)C(N)CCCC SMILES ACDLabs 10.04 6101 DNE 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-aminohexanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 6101 DNE D-norleucine 'SYSTEMATIC NAME' ACDLabs 10.04 6101 DNE 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 . . . . 31.000 . 15.157 . 8.815 . 5.762 -0.342 -3.790 1 . 6101 DNE CA . CA . . C . . R 0 . . . . no no . . . . 29.604 . 15.535 . 8.503 . 4.612 0.530 -3.782 2 . 6101 DNE C . C . . C . . N 0 . . . . no no . . . . 29.194 . 16.876 . 9.135 . 4.583 1.160 -2.403 3 . 6101 DNE O . O . . O . . N 0 . . . . no no . . . . 28.071 . 17.330 . 8.925 . 5.573 1.481 -1.758 4 . 6101 DNE CB . CB . . C . . N 0 . . . . no no . . . . 29.414 . 15.569 . 6.980 . 4.720 1.579 -4.888 5 . 6101 DNE CG . CG . . C . . N 0 . . . . no no . . . . 29.620 . 14.191 . 6.335 . 3.533 2.546 -4.903 6 . 6101 DNE CD . CD . . C . . N 0 . . . . no no . . . . 29.498 . 14.247 . 4.806 . 3.659 3.562 -6.039 7 . 6101 DNE CE . CE . . C . . N 0 . . . . no no . . . . 28.071 . 14.548 . 4.338 . 2.502 4.548 -6.036 8 . 6101 DNE OXT . OXT . . O . . N 0 . . . . no yes . . . . . . . . . . 3.318 1.302 -1.928 9 . 6101 DNE H . H . . H . . N 0 . . . . no no . . . . 31.149 . 15.122 . 9.829 . 5.757 -1.149 -4.390 10 . 6101 DNE H2 . H2 . . H . . N 0 . . . . no yes . . . . 31.649 . 15.870 . 8.449 . 6.449 -0.248 -3.062 11 . 6101 DNE HA . HA . . H . . N 0 . . . . no no . . . . 28.939 . 14.774 . 8.914 . 3.744 -0.121 -3.924 12 . 6101 DNE HB2 . HB2 . . H . . N 0 . . . . no no . . . . 28.401 . 15.911 . 6.767 . 5.646 2.154 -4.749 13 . 6101 DNE HB3 . HB3 . . H . . N 0 . . . . no no . . . . 30.121 . 16.278 . 6.551 . 4.803 1.089 -5.866 14 . 6101 DNE HG2 . HG2 . . H . . N 0 . . . . no no . . . . 30.618 . 13.827 . 6.577 . 2.597 1.988 -5.021 15 . 6101 DNE HG3 . HG3 . . H . . N 0 . . . . no no . . . . 28.891 . 13.485 . 6.734 . 3.477 3.075 -3.943 16 . 6101 DNE HD2 . HD2 . . H . . N 0 . . . . no no . . . . 30.172 . 15.007 . 4.410 . 4.602 4.114 -5.943 17 . 6101 DNE HD3 . HD3 . . H . . N 0 . . . . no no . . . . 29.793 . 13.277 . 4.402 . 3.685 3.041 -7.003 18 . 6101 DNE HE1 . HE1 . . H . . N 0 . . . . no no . . . . 27.374 . 13.834 . 4.776 . 1.546 4.031 -6.164 19 . 6101 DNE HE2 . HE2 . . H . . N 0 . . . . no no . . . . 27.781 . 15.560 . 4.620 . 2.613 5.265 -6.855 20 . 6101 DNE HE3 . HE3 . . H . . N 0 . . . . no no . . . . 28.026 . 14.467 . 3.252 . 2.467 5.108 -5.096 21 . 6101 DNE HO1 . HO1 . . H . . N 0 . . . . no no . . . . -0.253 . 0.828 . 0.390 . 3.246 1.681 -1.027 22 . 6101 DNE 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 . 6101 DNE 2 . SING N H no N 2 . 6101 DNE 3 . SING N H2 no N 3 . 6101 DNE 4 . SING CA C no N 4 . 6101 DNE 5 . SING CA CB no N 5 . 6101 DNE 6 . SING CA HA no N 6 . 6101 DNE 7 . DOUB C O no N 7 . 6101 DNE 8 . SING C OXT no N 8 . 6101 DNE 9 . SING CB CG no N 9 . 6101 DNE 10 . SING CB HB2 no N 10 . 6101 DNE 11 . SING CB HB3 no N 11 . 6101 DNE 12 . SING CG CD no N 12 . 6101 DNE 13 . SING CG HG2 no N 13 . 6101 DNE 14 . SING CG HG3 no N 14 . 6101 DNE 15 . SING CD CE no N 15 . 6101 DNE 16 . SING CD HD2 no N 16 . 6101 DNE 17 . SING CD HD3 no N 17 . 6101 DNE 18 . SING CE HE1 no N 18 . 6101 DNE 19 . SING CE HE2 no N 19 . 6101 DNE 20 . SING CE HE3 no N 20 . 6101 DNE 21 . SING OXT HO1 no N 21 . 6101 DNE stop_ save_ save_chem_comp_DNM _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_DNM _Chem_comp.Entry_ID 6101 _Chem_comp.ID DNM _Chem_comp.Provenance . _Chem_comp.Name N-METHYL-D-NORLEUCINE _Chem_comp.Type 'D-PEPTIDE LINKING' _Chem_comp.BMRB_code . _Chem_comp.PDB_code DNM _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2003-11-17 _Chem_comp.Modified_date 2011-06-04 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code L _Chem_comp.Three_letter_code DNM _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 . _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 'C7 H15 N O2' _Chem_comp.Formula_weight 145.199 _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 yes _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 Feb 3 15:49:50 2012 ; _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 CCCCC(C(=O)O)NC SMILES 'OpenEye OEToolkits' 1.5.0 6101 DNM CCCC[C@@H](C(=O)O)NC SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 6101 DNM CCCC[C@H](NC)C(O)=O SMILES_CANONICAL CACTVS 3.341 6101 DNM CCCC[CH](NC)C(O)=O SMILES CACTVS 3.341 6101 DNM FPDYKABXINADKS-LURJTMIESA-N InChIKey InChI 1.03 6101 DNM InChI=1S/C7H15NO2/c1-3-4-5-6(8-2)7(9)10/h6,8H,3-5H2,1-2H3,(H,9,10)/t6-/m0/s1 InChI InChI 1.03 6101 DNM O=C(O)C(NC)CCCC SMILES ACDLabs 10.04 6101 DNM 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-methylaminohexanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 6101 DNM N-methyl-L-norleucine 'SYSTEMATIC NAME' ACDLabs 10.04 6101 DNM stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID C1 . C1 . . C . . N 0 . . . . no no . . . . 37.846 . 22.189 . 3.504 . 6.274 0.940 -5.464 1 . 6101 DNM N . N . . N . . N 0 . . . . no no . . . . 36.788 . 21.183 . 3.603 . 4.897 1.181 -5.038 2 . 6101 DNM CA . CA . . C . . S 0 . . . . no no . . . . 36.766 . 20.130 . 2.582 . 4.612 0.530 -3.782 3 . 6101 DNM C . C . . C . . N 0 . . . . no no . . . . 35.451 . 20.153 . 1.789 . 4.850 -0.948 -4.020 4 . 6101 DNM O . O . . O . . N 0 . . . . no no . . . . 35.175 . 21.133 . 1.096 . 4.184 -1.653 -4.769 5 . 6101 DNM CB . CB . . C . . N 0 . . . . no no . . . . 37.129 . 18.756 . 3.182 . 3.178 0.814 -3.337 6 . 6101 DNM CG . CG . . C . . N 0 . . . . no no . . . . 38.514 . 18.780 . 3.845 . 2.802 0.078 -2.048 7 . 6101 DNM CD . CD . . C . . N 0 . . . . no no . . . . 38.887 . 17.426 . 4.462 . 1.353 0.362 -1.650 8 . 6101 DNM CE . CE . . C . . N 0 . . . . no no . . . . 38.084 . 17.122 . 5.732 . 0.985 -0.336 -0.350 9 . 6101 DNM OXT . OXT . . O . . N 0 . . . . no yes . . . . . . . . . . 5.874 -1.433 -3.271 10 . 6101 DNM HC1 . HC1 . . H . . N 0 . . . . no no . . . . 37.456 . 23.093 . 3.037 . 6.972 1.374 -4.744 11 . 6101 DNM HC2 . HC2 . . H . . N 0 . . . . no no . . . . 38.237 . 22.435 . 4.491 . 6.451 1.392 -6.444 12 . 6101 DNM HC3 . HC3 . . H . . N 0 . . . . no no . . . . 38.685 . 21.827 . 2.909 . 6.465 -0.135 -5.535 13 . 6101 DNM H . H . . H . . N 0 . . . . no no . . . . 35.880 . 21.647 . 3.630 . 4.756 2.191 -4.947 14 . 6101 DNM HA . HA . . H . . N 0 . . . . no no . . . . 37.506 . 20.360 . 1.825 . 5.343 0.925 -3.069 15 . 6101 DNM HB2 . HB2 . . H . . N 0 . . . . no no . . . . 37.139 . 18.013 . 2.383 . 3.058 1.894 -3.178 16 . 6101 DNM HB3 . HB3 . . H . . N 0 . . . . no no . . . . 36.386 . 18.454 . 3.917 . 2.474 0.538 -4.133 17 . 6101 DNM HG2 . HG2 . . H . . N 0 . . . . no no . . . . 39.256 . 19.030 . 3.086 . 2.934 -1.002 -2.181 18 . 6101 DNM HG3 . HG3 . . H . . N 0 . . . . no no . . . . 38.550 . 19.540 . 4.627 . 3.472 0.390 -1.238 19 . 6101 DNM HD2 . HD2 . . H . . N 0 . . . . no no . . . . 38.736 . 16.630 . 3.731 . 1.203 1.441 -1.533 20 . 6101 DNM HD3 . HD3 . . H . . N 0 . . . . no no . . . . 39.944 . 17.452 . 4.730 . 0.676 0.024 -2.444 21 . 6101 DNM HE1 . HE1 . . H . . N 0 . . . . no no . . . . 38.446 . 16.192 . 6.171 . 1.092 -1.421 -0.444 22 . 6101 DNM HE2 . HE2 . . H . . N 0 . . . . no no . . . . 38.214 . 17.927 . 6.457 . -0.054 -0.119 -0.084 23 . 6101 DNM HE3 . HE3 . . H . . N 0 . . . . no no . . . . 37.026 . 17.009 . 5.506 . 1.625 0.003 0.471 24 . 6101 DNM HO1 . HO1 . . H . . N 0 . . . . no no . . . . -0.813 . 0.014 . -0.490 . 6.049 -2.393 -3.369 25 . 6101 DNM 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 C1 N no N 1 . 6101 DNM 2 . SING C1 HC1 no N 2 . 6101 DNM 3 . SING C1 HC2 no N 3 . 6101 DNM 4 . SING C1 HC3 no N 4 . 6101 DNM 5 . SING N CA no N 5 . 6101 DNM 6 . SING N H no N 6 . 6101 DNM 7 . SING CA C no N 7 . 6101 DNM 8 . SING CA CB no N 8 . 6101 DNM 9 . SING CA HA no N 9 . 6101 DNM 10 . DOUB C O no N 10 . 6101 DNM 11 . SING C OXT no N 11 . 6101 DNM 12 . SING CB CG no N 12 . 6101 DNM 13 . SING CB HB2 no N 13 . 6101 DNM 14 . SING CB HB3 no N 14 . 6101 DNM 15 . SING CG CD no N 15 . 6101 DNM 16 . SING CG HG2 no N 16 . 6101 DNM 17 . SING CG HG3 no N 17 . 6101 DNM 18 . SING CD CE no N 18 . 6101 DNM 19 . SING CD HD2 no N 19 . 6101 DNM 20 . SING CD HD3 no N 20 . 6101 DNM 21 . SING CE HE1 no N 21 . 6101 DNM 22 . SING CE HE2 no N 22 . 6101 DNM 23 . SING CE HE3 no N 23 . 6101 DNM 24 . SING OXT HO1 no N 24 . 6101 DNM stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 6101 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _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 METHYL_ESTER . . . 1 $METHYL_ESTER . . 4.7 . . mM . . . . 6101 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_cond_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_cond_1 _Sample_condition_list.Entry_ID 6101 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pressure 1 . atm 6101 1 temperature 303 . K 6101 1 stop_ save_ ############################ # Computer software used # ############################ save_DISCOVER _Software.Sf_category software _Software.Sf_framecode DISCOVER _Software.Entry_ID 6101 _Software.ID 1 _Software.Name DISCOVER _Software.Version 2.9.7 _Software.Details BIOSYM loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 6101 1 'structure solution' 6101 1 stop_ save_ save_VNMR _Software.Sf_category software _Software.Sf_framecode VNMR _Software.Entry_ID 6101 _Software.ID 2 _Software.Name VNMR _Software.Version . _Software.Details VARIAN loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 6101 2 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer _NMR_spectrometer.Entry_ID 6101 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model UNITY _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 400 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 6101 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 NMR_spectrometer Varian UNITY . 400 . . . 6101 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 6101 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D ROESY' . . . . . . . . . . . 1 $sample_1 . . . 1 $sample_cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 6101 1 2 '2D TOCSY' . . . . . . . . . . . 1 $sample_1 . . . 1 $sample_cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 6101 1 3 DQF-COSY . . . . . . . . . . . 1 $sample_1 . . . 1 $sample_cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 6101 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference _Chem_shift_reference.Entry_ID 6101 _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 TMS . . . . . ppm . . . . . . . . . . . . . 6101 1 H 1 TMS . . . . . ppm . . . . . . . . . . . . . 6101 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_chemical_shift_set_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_set_1 _Assigned_chem_shift_list.Entry_ID 6101 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_cond_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _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 $sample_1 . 6101 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 NLE H H 1 6.41 . . 1 . . A . 1 . . . 6101 1 2 . 1 1 1 1 NLE HA H 1 4.23 . . 1 . . A . 1 . . . 6101 1 3 . 1 1 1 1 NLE HB2 H 1 1.70 . . 2 . . A . 1 . . . 6101 1 4 . 1 1 1 1 NLE HG2 H 1 1.95 . . 2 . . A . 1 . . . 6101 1 5 . 1 1 1 1 NLE HD2 H 1 1.31 . . 2 . . A . 1 . . . 6101 1 6 . 1 1 1 1 NLE HE1 H 1 0.86 . . 2 . . A . 1 . . . 6101 1 7 . 1 1 1 1 NLE CA C 13 54.3 . . 1 . . A . 1 . . . 6101 1 8 . 1 1 2 2 DNE H H 1 7.67 . . 1 . . A . 2 . . . 6101 1 9 . 1 1 2 2 DNE HA H 1 4.83 . . 1 . . A . 2 . . . 6101 1 10 . 1 1 2 2 DNE HB2 H 1 1.82 . . 2 . . A . 2 . . . 6101 1 11 . 1 1 2 2 DNE HD2 H 1 1.31 . . 2 . . A . 2 . . . 6101 1 12 . 1 1 2 2 DNE HE1 H 1 0.88 . . 2 . . A . 2 . . . 6101 1 13 . 1 1 2 2 DNE CA C 13 52.6 . . 1 . . A . 2 . . . 6101 1 14 . 1 1 3 3 NLE H H 1 8.30 . . 1 . . A . 3 . . . 6101 1 15 . 1 1 3 3 NLE HA H 1 4.99 . . 1 . . A . 3 . . . 6101 1 16 . 1 1 3 3 NLE HB2 H 1 1.59 . . 2 . . A . 3 . . . 6101 1 17 . 1 1 3 3 NLE HG2 H 1 1.73 . . 2 . . A . 3 . . . 6101 1 18 . 1 1 3 3 NLE HD2 H 1 1.35 . . 2 . . A . 3 . . . 6101 1 19 . 1 1 3 3 NLE HE1 H 1 0.86 . . 2 . . A . 3 . . . 6101 1 20 . 1 1 3 3 NLE CA C 13 50.1 . . 1 . . A . 3 . . . 6101 1 21 . 1 1 4 4 DNE H H 1 8.60 . . 1 . . A . 4 . . . 6101 1 22 . 1 1 4 4 DNE HA H 1 4.73 . . 1 . . A . 4 . . . 6101 1 23 . 1 1 4 4 DNE HB2 H 1 1.49 . . 2 . . A . 4 . . . 6101 1 24 . 1 1 4 4 DNE HD2 H 1 1.25 . . 2 . . A . 4 . . . 6101 1 25 . 1 1 4 4 DNE HE1 H 1 0.88 . . 2 . . A . 4 . . . 6101 1 26 . 1 1 4 4 DNE CA C 13 51.2 . . 1 . . A . 4 . . . 6101 1 27 . 1 1 5 5 NLE H H 1 8.70 . . 1 . . A . 5 . . . 6101 1 28 . 1 1 5 5 NLE HA H 1 4.79 . . 1 . . A . 5 . . . 6101 1 29 . 1 1 5 5 NLE HB2 H 1 1.60 . . 2 . . A . 5 . . . 6101 1 30 . 1 1 5 5 NLE HG2 H 1 1.66 . . 2 . . A . 5 . . . 6101 1 31 . 1 1 5 5 NLE HD2 H 1 1.30 . . 2 . . A . 5 . . . 6101 1 32 . 1 1 5 5 NLE HE1 H 1 0.86 . . 2 . . A . 5 . . . 6101 1 33 . 1 1 5 5 NLE CA C 13 50.9 . . 1 . . A . 5 . . . 6101 1 34 . 1 1 6 6 DNE H H 1 8.60 . . 1 . . A . 6 . . . 6101 1 35 . 1 1 6 6 DNE HA H 1 4.84 . . 1 . . A . 6 . . . 6101 1 36 . 1 1 6 6 DNE HB2 H 1 1.70 . . 2 . . A . 6 . . . 6101 1 37 . 1 1 6 6 DNE HD2 H 1 1.28 . . 2 . . A . 6 . . . 6101 1 38 . 1 1 6 6 DNE HE1 H 1 0.86 . . 2 . . A . 6 . . . 6101 1 39 . 1 1 6 6 DNE CA C 13 51.9 . . 1 . . A . 6 . . . 6101 1 40 . 1 1 7 7 NLE H H 1 9.14 . . 1 . . A . 7 . . . 6101 1 41 . 1 1 7 7 NLE HA H 1 5.00 . . 1 . . A . 7 . . . 6101 1 42 . 1 1 7 7 NLE HB2 H 1 1.61 . . 2 . . A . 7 . . . 6101 1 43 . 1 1 7 7 NLE HG2 H 1 1.64 . . 2 . . A . 7 . . . 6101 1 44 . 1 1 7 7 NLE HD2 H 1 1.30 . . 2 . . A . 7 . . . 6101 1 45 . 1 1 7 7 NLE HE1 H 1 0.85 . . 2 . . A . 7 . . . 6101 1 46 . 1 1 7 7 NLE CA C 13 50.6 . . 1 . . A . 7 . . . 6101 1 47 . 1 1 8 8 DNE H H 1 8.50 . . 1 . . A . 8 . . . 6101 1 48 . 1 1 8 8 DNE HA H 1 4.77 . . 1 . . A . 8 . . . 6101 1 49 . 1 1 8 8 DNE HB2 H 1 1.72 . . 2 . . A . 8 . . . 6101 1 50 . 1 1 8 8 DNE HG2 H 1 1.71 . . 2 . . A . 8 . . . 6101 1 51 . 1 1 8 8 DNE HD2 H 1 1.26 . . 2 . . A . 8 . . . 6101 1 52 . 1 1 8 8 DNE HE1 H 1 0.91 . . 2 . . A . 8 . . . 6101 1 53 . 1 1 8 8 DNE CA C 13 52.2 . . 1 . . A . 8 . . . 6101 1 54 . 1 1 9 9 NLE H H 1 9.14 . . 1 . . A . 9 . . . 6101 1 55 . 1 1 9 9 NLE HA H 1 4.56 . . 1 . . A . 9 . . . 6101 1 56 . 1 1 9 9 NLE HB2 H 1 1.76 . . 2 . . A . 9 . . . 6101 1 57 . 1 1 9 9 NLE HG2 H 1 1.69 . . 2 . . A . 9 . . . 6101 1 58 . 1 1 9 9 NLE HD2 H 1 1.40 . . 2 . . A . 9 . . . 6101 1 59 . 1 1 9 9 NLE HE1 H 1 0.88 . . 2 . . A . 9 . . . 6101 1 60 . 1 1 9 9 NLE CA C 13 51.4 . . 1 . . A . 9 . . . 6101 1 61 . 1 1 10 10 DNE H H 1 8.29 . . 1 . . A . 10 . . . 6101 1 62 . 1 1 10 10 DNE HA H 1 4.95 . . 1 . . A . 10 . . . 6101 1 63 . 1 1 10 10 DNE HB2 H 1 1.92 . . 2 . . A . 10 . . . 6101 1 64 . 1 1 10 10 DNE HG2 H 1 1.80 . . 2 . . A . 10 . . . 6101 1 65 . 1 1 10 10 DNE HD2 H 1 1.23 . . 2 . . A . 10 . . . 6101 1 66 . 1 1 10 10 DNE CA C 13 52.4 . . 1 . . A . 10 . . . 6101 1 67 . 1 1 11 11 NLE H H 1 9.02 . . 1 . . A . 11 . . . 6101 1 68 . 1 1 11 11 NLE HA H 1 4.96 . . 1 . . A . 11 . . . 6101 1 69 . 1 1 11 11 NLE HB2 H 1 1.51 . . 2 . . A . 11 . . . 6101 1 70 . 1 1 11 11 NLE HG2 H 1 1.54 . . 2 . . A . 11 . . . 6101 1 71 . 1 1 11 11 NLE HD2 H 1 1.28 . . 2 . . A . 11 . . . 6101 1 72 . 1 1 11 11 NLE HE1 H 1 0.84 . . 2 . . A . 11 . . . 6101 1 73 . 1 1 11 11 NLE CA C 13 47.9 . . 1 . . A . 11 . . . 6101 1 74 . 1 1 12 12 DNM HA H 1 5.09 . . 1 . . A . 12 . . . 6101 1 75 . 1 1 12 12 DNM HB2 H 1 1.90 . . 2 . . A . 12 . . . 6101 1 76 . 1 1 12 12 DNM HG2 H 1 1.44 . . 2 . . A . 12 . . . 6101 1 77 . 1 1 12 12 DNM HD2 H 1 1.25 . . 2 . . A . 12 . . . 6101 1 78 . 1 1 12 12 DNM HD3 H 1 1.19 . . 2 . . A . 12 . . . 6101 1 79 . 1 1 12 12 DNM HE1 H 1 0.86 . . 2 . . A . 12 . . . 6101 1 80 . 1 1 12 12 DNM CA C 13 55.9 . . 1 . . A . 12 . . . 6101 1 81 . 1 1 13 13 NLE H H 1 9.35 . . 1 . . A . 13 . . . 6101 1 82 . 1 1 13 13 NLE HA H 1 4.47 . . 1 . . A . 13 . . . 6101 1 83 . 1 1 13 13 NLE HB2 H 1 1.66 . . 2 . . A . 13 . . . 6101 1 84 . 1 1 13 13 NLE HG2 H 1 1.72 . . 2 . . A . 13 . . . 6101 1 85 . 1 1 13 13 NLE HD2 H 1 1.30 . . 2 . . A . 13 . . . 6101 1 86 . 1 1 13 13 NLE HE1 H 1 0.88 . . 2 . . A . 13 . . . 6101 1 87 . 1 1 13 13 NLE CA C 13 52.0 . . 1 . . A . 13 . . . 6101 1 88 . 1 1 14 14 DNE H H 1 6.67 . . 1 . . A . 14 . . . 6101 1 89 . 1 1 14 14 DNE HA H 1 4.90 . . 1 . . A . 14 . . . 6101 1 90 . 1 1 14 14 DNE HB2 H 1 1.77 . . 2 . . A . 14 . . . 6101 1 91 . 1 1 14 14 DNE HD2 H 1 1.32 . . 2 . . A . 14 . . . 6101 1 92 . 1 1 14 14 DNE HE1 H 1 0.88 . . 2 . . A . 14 . . . 6101 1 93 . 1 1 14 14 DNE CA C 13 52.5 . . 1 . . A . 14 . . . 6101 1 94 . 1 1 15 15 NLE H H 1 8.44 . . 1 . . A . 15 . . . 6101 1 95 . 1 1 15 15 NLE HA H 1 4.50 . . 1 . . A . 15 . . . 6101 1 96 . 1 1 15 15 NLE HB2 H 1 1.76 . . 2 . . A . 15 . . . 6101 1 97 . 1 1 15 15 NLE HG2 H 1 1.86 . . 2 . . A . 15 . . . 6101 1 98 . 1 1 15 15 NLE HD2 H 1 1.38 . . 2 . . A . 15 . . . 6101 1 99 . 1 1 15 15 NLE HE1 H 1 0.91 . . 2 . . A . 15 . . . 6101 1 100 . 1 1 15 15 NLE CA C 13 51.3 . . 1 . . A . 15 . . . 6101 1 stop_ save_