data_34066 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 34066 _Entry.Title ; NMR solution structure of Harzianin HK-VI in trifluoroethanol ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2016-11-17 _Entry.Accession_date 2016-11-17 _Entry.Last_release_date 2016-12-20 _Entry.Original_release_date 2016-12-20 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.0.16 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 S. Kara S. . . . 34066 2 H. Zamora-Carreras H. . . . 34066 3 S. Afonin S. . . . 34066 4 S. Grage S. L. . . 34066 5 A. Ulrich A. S. . . 34066 6 M. Jimenez M. A. . . 34066 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'Aminoisobutyric acid (Aib)' . 34066 'Beta-bend ribbon spiral' . 34066 'Membrane activity' . 34066 Peptaibol . 34066 'STRUCTURE FROM CYANA 2.1' . 34066 antibiotic . 34066 'fungal protein' . 34066 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 34066 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 43 34066 '1H chemical shifts' 101 34066 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 . . 2018-06-07 . original BMRB . 34066 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 34065 'Harzianin HK-VI in SDS micelles' 34066 PDB 5MF8 'BMRB Entry Tracking System' 34066 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 34066 _Citation.ID 1 _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI 10.1039/P19960002021 _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title ; Isolation and structural elucidation of the 11-residue peptaibol antibiotic, harzianin HK VI ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J.Chem.Soc. Perkin Trans.' _Citation.Journal_name_full . _Citation.Journal_volume 1 _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN 0300-922X _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 2021 _Citation.Page_last 2027 _Citation.Year 1996 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Sylvie Rebuffat . . . . 34066 1 2 Sanae Hlimi . . . . 34066 1 3 Yann Prigent . . . . 34066 1 4 Christophe Goulard . . . . 34066 1 5 Bernard Bodo . . . . 34066 1 stop_ save_ save_citation_2 _Citation.Sf_category citations _Citation.Sf_framecode citation_2 _Citation.Entry_ID 34066 _Citation.ID 2 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title ; 11-mer peptaibol Harzianin HK-VI: conformational and biological analysis ; _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev . _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD 0353 _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first . _Citation.Page_last . _Citation.Year . _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 S. Kara S. . . . 34066 2 2 S. Afonin S. . . . 34066 2 3 H. Zamora-Carreras H. . . . 34066 2 4 A. Bordessa A. . . . 34066 2 5 V. Doan V. . . . 34066 2 6 N. Takeshita N. . . . 34066 2 7 S. Grage S. L. . . 34066 2 8 G. Chaume G. . . . 34066 2 9 M. Jimenez M. A. . . 34066 2 10 R. Fischer R. . . . 34066 2 11 M. Bruix M. . . . 34066 2 12 T. Brigaud T. . . . 34066 2 13 A. Ulrich A. S. . . 34066 2 14 S. Rebuffat S. . . . 34066 2 15 C. Goulard C. . . . 34066 2 16 Y. Prigent Y. . . . 34066 2 17 B. Bodo B. . . . 34066 2 18 S. Hlimi S. . . . 34066 2 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 34066 _Assembly.ID 1 _Assembly.Name ACE-AIB-ASN-ILE-ILE-AIB-PRO-LEU-LEU-AIB-PRO-LOH _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 entity_1 1 $entity_1 A A yes . . . . . . 34066 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 34066 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; XXNIIXPLLXPX ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer yes _Entity.Nstd_chirality . _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 12 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method syn _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 1159.505 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . ACE . 34066 1 2 . AIB . 34066 1 3 . ASN . 34066 1 4 . ILE . 34066 1 5 . ILE . 34066 1 6 . AIB . 34066 1 7 . PRO . 34066 1 8 . LEU . 34066 1 9 . LEU . 34066 1 10 . AIB . 34066 1 11 . PRO . 34066 1 12 . DCL . 34066 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . ACE 1 1 34066 1 . AIB 2 2 34066 1 . ASN 3 3 34066 1 . ILE 4 4 34066 1 . ILE 5 5 34066 1 . AIB 6 6 34066 1 . PRO 7 7 34066 1 . LEU 8 8 34066 1 . LEU 9 9 34066 1 . AIB 10 10 34066 1 . PRO 11 11 34066 1 . DCL 12 12 34066 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 34066 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity_1 . 317029 organism . 'Trichoderma pseudokoningii' 'Trichoderma pseudokoningii' . . Eukaryota Fungi Trichoderma pseudokoningii . . . . . . . . . . . . . 34066 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 34066 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'chemical synthesis' . . . . . . . . . . . . . . . . 34066 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_ACE _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_ACE _Chem_comp.Entry_ID 34066 _Chem_comp.ID ACE _Chem_comp.Provenance PDB _Chem_comp.Name 'ACETYL GROUP' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code ACE _Chem_comp.PDB_code ACE _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces ACU _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code ACE _Chem_comp.Number_atoms_all 7 _Chem_comp.Number_atoms_nh 3 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C2H4O/c1-2-3/h2H,1H3 _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C2 H4 O' _Chem_comp.Formula_weight 44.053 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site EBI _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID CC=O SMILES CACTVS 3.341 34066 ACE CC=O SMILES 'OpenEye OEToolkits' 1.5.0 34066 ACE CC=O SMILES_CANONICAL CACTVS 3.341 34066 ACE CC=O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 34066 ACE IKHGUXGNUITLKF-UHFFFAOYSA-N InChIKey InChI 1.03 34066 ACE InChI=1S/C2H4O/c1-2-3/h2H,1H3 InChI InChI 1.03 34066 ACE O=CC SMILES ACDLabs 10.04 34066 ACE stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID acetaldehyde 'SYSTEMATIC NAME' ACDLabs 10.04 34066 ACE ethanal 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 34066 ACE stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID C C C C . C . . N 0 . . . 1 no no . . . . 0.772 . -10.072 . 6.578 . -0.133 0.453 0.000 1 . 34066 ACE O O O O . O . . N 0 . . . 1 no no . . . . 1.973 . -10.223 . 6.862 . -1.113 -0.252 0.000 2 . 34066 ACE CH3 CH3 CH3 CH3 . C . . N 0 . . . 1 no no . . . . -0.322 . -10.677 . 7.405 . 1.241 -0.167 0.000 3 . 34066 ACE H H H H . H . . N 0 . . . 1 no no . . . . 0.685 . -9.453 . 5.669 . -0.240 1.528 0.000 4 . 34066 ACE H1 H1 H1 1H . H . . N 0 . . . 1 no no . . . . -1.191 . -10.444 . 7.018 . 1.360 -0.785 0.890 5 . 34066 ACE H2 H2 H2 2H . H . . N 0 . . . 1 no no . . . . -0.269 . -10.331 . 8.320 . 1.360 -0.785 -0.890 6 . 34066 ACE H3 H3 H3 3H . H . . N 0 . . . 1 no no . . . . -0.221 . -11.652 . 7.418 . 1.995 0.620 0.000 7 . 34066 ACE stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . DOUB C O no N 1 . 34066 ACE 2 . SING C CH3 no N 2 . 34066 ACE 3 . SING C H no N 3 . 34066 ACE 4 . SING CH3 H1 no N 4 . 34066 ACE 5 . SING CH3 H2 no N 5 . 34066 ACE 6 . SING CH3 H3 no N 6 . 34066 ACE stop_ save_ save_chem_comp_AIB _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_AIB _Chem_comp.Entry_ID 34066 _Chem_comp.ID AIB _Chem_comp.Provenance PDB _Chem_comp.Name 'ALPHA-AMINOISOBUTYRIC ACID' _Chem_comp.Type 'L-PEPTIDE LINKING' _Chem_comp.BMRB_code AIB _Chem_comp.PDB_code AIB _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code A _Chem_comp.Three_letter_code AIB _Chem_comp.Number_atoms_all 16 _Chem_comp.Number_atoms_nh 7 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C4H9NO2/c1-4(2,5)3(6)7/h5H2,1-2H3,(H,6,7) _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 H9 N O2' _Chem_comp.Formula_weight 103.120 _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 1AMT _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID CC(C)(C(=O)O)N SMILES 'OpenEye OEToolkits' 1.5.0 34066 AIB CC(C)(C(=O)O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 34066 AIB CC(C)(N)C(O)=O SMILES CACTVS 3.341 34066 AIB CC(C)(N)C(O)=O SMILES_CANONICAL CACTVS 3.341 34066 AIB FUOOLUPWFVMBKG-UHFFFAOYSA-N InChIKey InChI 1.03 34066 AIB InChI=1S/C4H9NO2/c1-4(2,5)3(6)7/h5H2,1-2H3,(H,6,7) InChI InChI 1.03 34066 AIB O=C(O)C(N)(C)C SMILES ACDLabs 10.04 34066 AIB 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 '2-amino-2-methyl-propanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 34066 AIB 2-methyl-L-alanine 'SYSTEMATIC NAME' ACDLabs 10.04 34066 AIB stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID N N N N . N . . N 0 . . . 1 no no . . . . 48.065 . 2.462 . -1.964 . -1.298 0.711 0.969 1 . 34066 AIB CA CA CA CA . C . . N 0 . . . 1 no no . . . . 46.920 . 3.266 . -2.573 . -0.053 0.002 0.646 2 . 34066 AIB C C C C . C . . N 0 . . . 1 no no . . . . 45.865 . 2.301 . -3.116 . 0.144 -0.009 -0.847 3 . 34066 AIB O O O O1 . O . . N 0 . . . 1 no no . . . . 44.700 . 2.587 . -2.746 . 1.261 -0.025 -1.308 4 . 34066 AIB OXT OXT OXT O2 . O . . N 0 . . . 1 no yes . . . . 46.136 . 1.294 . -3.808 . -0.919 -0.003 -1.665 5 . 34066 AIB CB1 CB1 CB1 CB1 . C . . N 0 . . . 1 no no . . . . 47.457 . 4.132 . -3.656 . 1.126 0.715 1.311 6 . 34066 AIB CB2 CB2 CB2 CB2 . C . . N 0 . . . 1 no no . . . . 46.329 . 4.215 . -1.516 . -0.136 -1.435 1.161 7 . 34066 AIB H H H 1HN . H . . N 0 . . . 1 no no . . . . 48.768 . 3.105 . -1.601 . -1.199 1.649 0.612 8 . 34066 AIB H2 H2 H2 2HN . H . . N 0 . . . 1 no yes . . . . 48.457 . 1.787 . -2.620 . -2.030 0.272 0.430 9 . 34066 AIB HO2 HO2 HO2 HO2 . H . . N 0 . . . 1 no no . . . . 45.480 . 0.694 . -4.145 . -0.792 -0.010 -2.624 10 . 34066 AIB HB11 HB11 HB11 1HB1 . H . . N 0 . . . 0 no no . . . . 46.620 . 4.719 . -4.101 . 0.983 0.723 2.391 11 . 34066 AIB HB12 HB12 HB12 2HB1 . H . . N 0 . . . 0 no no . . . . 48.291 . 4.782 . -3.304 . 2.050 0.189 1.071 12 . 34066 AIB HB13 HB13 HB13 3HB1 . H . . N 0 . . . 0 no no . . . . 48.022 . 3.551 . -4.422 . 1.185 1.739 0.944 13 . 34066 AIB HB21 HB21 HB21 1HB2 . H . . N 0 . . . 0 no no . . . . 45.492 . 4.802 . -1.961 . 0.787 -1.961 0.921 14 . 34066 AIB HB22 HB22 HB22 2HB2 . H . . N 0 . . . 0 no no . . . . 46.015 . 3.672 . -0.593 . -0.279 -1.426 2.242 15 . 34066 AIB HB23 HB23 HB23 3HB2 . H . . N 0 . . . 0 no no . . . . 47.106 . 4.871 . -1.060 . -0.976 -1.943 0.687 16 . 34066 AIB 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 . 34066 AIB 2 . SING N H no N 2 . 34066 AIB 3 . SING N H2 no N 3 . 34066 AIB 4 . SING CA C no N 4 . 34066 AIB 5 . SING CA CB1 no N 5 . 34066 AIB 6 . SING CA CB2 no N 6 . 34066 AIB 7 . DOUB C O no N 7 . 34066 AIB 8 . SING C OXT no N 8 . 34066 AIB 9 . SING OXT HO2 no N 9 . 34066 AIB 10 . SING CB1 HB11 no N 10 . 34066 AIB 11 . SING CB1 HB12 no N 11 . 34066 AIB 12 . SING CB1 HB13 no N 12 . 34066 AIB 13 . SING CB2 HB21 no N 13 . 34066 AIB 14 . SING CB2 HB22 no N 14 . 34066 AIB 15 . SING CB2 HB23 no N 15 . 34066 AIB stop_ save_ save_chem_comp_DCL _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_DCL _Chem_comp.Entry_ID 34066 _Chem_comp.ID DCL _Chem_comp.Provenance PDB _Chem_comp.Name 2-AMINO-4-METHYL-PENTAN-1-OL _Chem_comp.Type PEPTIDE-LIKE _Chem_comp.BMRB_code DCL _Chem_comp.PDB_code DCL _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces 2LU _Chem_comp.One_letter_code X _Chem_comp.Three_letter_code DCL _Chem_comp.Number_atoms_all 23 _Chem_comp.Number_atoms_nh 8 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C6H15NO/c1-5(2)3-6(7)4-8/h5-6,8H,3-4,7H2,1-2H3/t6-/m0/s1 _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _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 LEUCINOL _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C6 H15 N O' _Chem_comp.Formula_weight 117.189 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details Corina _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 1EBK _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID CC(C)CC(CO)N SMILES 'OpenEye OEToolkits' 1.7.2 34066 DCL CC(C)C[C@@H](CO)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.2 34066 DCL CC(C)C[C@H](N)CO SMILES_CANONICAL CACTVS 3.370 34066 DCL CC(C)C[CH](N)CO SMILES CACTVS 3.370 34066 DCL InChI=1S/C6H15NO/c1-5(2)3-6(7)4-8/h5-6,8H,3-4,7H2,1-2H3/t6-/m0/s1 InChI InChI 1.03 34066 DCL OCC(N)CC(C)C SMILES ACDLabs 12.01 34066 DCL VPSSPAXIFBTOHY-LURJTMIESA-N InChIKey InChI 1.03 34066 DCL stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID (2S)-2-amino-4-methylpentan-1-ol 'SYSTEMATIC NAME' ACDLabs 12.01 34066 DCL (2S)-2-azanyl-4-methyl-pentan-1-ol 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.7.2 34066 DCL stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID N N N N . N . . N 0 . . . 1 no no . . . . 26.586 . 4.129 . 18.511 . 0.892 0.570 1.412 1 . 34066 DCL CA CA CA CA . C . . S 0 . . . 1 no no . . . . 27.166 . 3.551 . 17.305 . 0.739 -0.087 0.107 2 . 34066 DCL C C C C . C . . N 0 . . . 1 no no . . . . 28.572 . 2.943 . 17.364 . 1.968 0.204 -0.757 3 . 34066 DCL CB CB CB CB . C . . N 0 . . . 1 no no . . . . 27.011 . 4.516 . 16.128 . -0.512 0.448 -0.591 4 . 34066 DCL CG CG CG CG . C . . N 0 . . . 1 no no . . . . 25.566 . 4.706 . 15.689 . -1.754 0.042 0.206 5 . 34066 DCL CD1 CD1 CD1 CD1 . C . . N 0 . . . 1 no no . . . . 25.550 . 5.546 . 14.446 . -2.992 0.697 -0.409 6 . 34066 DCL CD2 CD2 CD2 CD2 . C . . N 0 . . . 1 no no . . . . 24.921 . 3.374 . 15.412 . -1.910 -1.479 0.168 7 . 34066 DCL OXT OXT OXT OXT . O . . N 0 . . . 1 no yes . . . . 28.894 . 2.325 . 18.494 . 3.121 -0.397 -0.163 8 . 34066 DCL HN1 HN1 HN1 HN1 . H . . N 0 . . . 1 no no . . . . 25.672 . 4.480 . 18.307 . 0.889 1.574 1.314 9 . 34066 DCL HN2 HN2 HN2 HN2 . H . . N 0 . . . 1 no yes . . . . 26.522 . 3.426 . 19.220 . 0.175 0.268 2.054 10 . 34066 DCL HA HA HA HA . H . . N 0 . . . 1 no no . . . . 26.563 . 2.641 . 17.166 . 0.643 -1.163 0.251 11 . 34066 DCL HC1 HC1 HC1 HC1 . H . . N 0 . . . 1 no no . . . . 28.643 . 2.202 . 16.554 . 1.817 -0.208 -1.755 12 . 34066 DCL HC2 HC2 HC2 HC2 . H . . N 0 . . . 1 no no . . . . 29.290 . 3.764 . 17.224 . 2.116 1.281 -0.827 13 . 34066 DCL HB1 HB1 HB1 HB1 . H . . N 0 . . . 1 no no . . . . 27.409 . 5.495 . 16.432 . -0.458 1.535 -0.651 14 . 34066 DCL HB2 HB2 HB2 HB2 . H . . N 0 . . . 1 no no . . . . 27.578 . 4.113 . 15.276 . -0.574 0.032 -1.597 15 . 34066 DCL HG HG HG HG . H . . N 0 . . . 1 no no . . . . 25.001 . 5.204 . 16.491 . -1.645 0.370 1.240 16 . 34066 DCL HD11 HD11 HD11 HD11 . H . . N 0 . . . 0 no no . . . . 24.511 . 5.693 . 14.115 . -3.097 0.375 -1.445 17 . 34066 DCL HD12 HD12 HD12 HD12 . H . . N 0 . . . 0 no no . . . . 26.009 . 6.523 . 14.658 . -3.877 0.403 0.155 18 . 34066 DCL HD13 HD13 HD13 HD13 . H . . N 0 . . . 0 no no . . . . 26.119 . 5.038 . 13.653 . -2.884 1.781 -0.375 19 . 34066 DCL HD21 HD21 HD21 HD21 . H . . N 0 . . . 0 no no . . . . 23.879 . 3.529 . 15.096 . -1.027 -1.946 0.606 20 . 34066 DCL HD22 HD22 HD22 HD22 . H . . N 0 . . . 0 no no . . . . 25.473 . 2.859 . 14.612 . -2.794 -1.769 0.736 21 . 34066 DCL HD23 HD23 HD23 HD23 . H . . N 0 . . . 0 no no . . . . 24.940 . 2.761 . 16.325 . -2.018 -1.807 -0.866 22 . 34066 DCL HXT HXT HXT HXT . H . . N 0 . . . 1 no yes . . . . 29.779 . 1.986 . 18.429 . 3.939 -0.253 -0.659 23 . 34066 DCL 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 . 34066 DCL 2 . SING N HN1 no N 2 . 34066 DCL 3 . SING N HN2 no N 3 . 34066 DCL 4 . SING CA C no N 4 . 34066 DCL 5 . SING CA CB no N 5 . 34066 DCL 6 . SING CA HA no N 6 . 34066 DCL 7 . SING C OXT no N 7 . 34066 DCL 8 . SING C HC1 no N 8 . 34066 DCL 9 . SING C HC2 no N 9 . 34066 DCL 10 . SING CB CG no N 10 . 34066 DCL 11 . SING CB HB1 no N 11 . 34066 DCL 12 . SING CB HB2 no N 12 . 34066 DCL 13 . SING CG CD1 no N 13 . 34066 DCL 14 . SING CG CD2 no N 14 . 34066 DCL 15 . SING CG HG no N 15 . 34066 DCL 16 . SING CD1 HD11 no N 16 . 34066 DCL 17 . SING CD1 HD12 no N 17 . 34066 DCL 18 . SING CD1 HD13 no N 18 . 34066 DCL 19 . SING CD2 HD21 no N 19 . 34066 DCL 20 . SING CD2 HD22 no N 20 . 34066 DCL 21 . SING CD2 HD23 no N 21 . 34066 DCL 22 . SING OXT HXT no N 22 . 34066 DCL stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 34066 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details '1.9 mM Harzianin HK-VI, 100 % [U-99% 2H] TFE, 0.2 mM DSS, 100% trifluoroethanol' _Sample.Aggregate_sample_number . _Sample.Solvent_system '100% trifluoroethanol' _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 DSS 'natural abundance' . . . . . . 0.2 . . mM . . . . 34066 1 2 'Harzianin HK-VI' 'natural abundance' 1 $assembly 1 $entity_1 . . 1.9 . . mM . . . . 34066 1 3 TFE '[U-99% 2H]' . . . . . . 100 . . % . . . . 34066 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 34066 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0 . mM 34066 1 pressure 1 . atm 34066 1 temperature 298 . K 34066 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 34066 _Software.ID 1 _Software.Type . _Software.Name CYANA _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 34066 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure calculation' 34066 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 34066 _Software.ID 2 _Software.Type . _Software.Name SPARKY _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 34066 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 34066 2 'data analysis' 34066 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 34066 _Software.ID 3 _Software.Type . _Software.Name TOPSPIN _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 34066 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 34066 3 processing 34066 3 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 34066 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details 'equipped with a cryoprobe' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 34066 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 NMR_spectrometer_1 Bruker Avance . 600 . . . 34066 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 34066 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-1H COSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34066 1 2 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34066 1 3 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34066 1 4 '2D 1H-13C HSQC aliphatic' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34066 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_1 _Chem_shift_reference.Entry_ID 34066 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.000 internal indirect 0.25144953 . . . . . 34066 1 H 1 DSS 'methyl protons' . . . . ppm 0.000 internal direct 1.0 . . . . . 34066 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 34066 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-1H COSY' . . . 34066 1 2 '2D 1H-1H TOCSY' . . . 34066 1 3 '2D 1H-1H NOESY' . . . 34066 1 4 '2D 1H-13C HSQC aliphatic' . . . 34066 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 ACE H1 H 1 2.043 0.005 . 1 . . . . A 1 ACE H1 . 34066 1 2 . 1 1 1 1 ACE H2 H 1 2.043 0.005 . 1 . . . . A 1 ACE H2 . 34066 1 3 . 1 1 1 1 ACE H3 H 1 2.043 0.005 . 1 . . . . A 1 ACE H3 . 34066 1 4 . 1 1 1 1 ACE CH3 C 13 25.317 0.000 . 1 . . . . A 1 ACE CH3 . 34066 1 5 . 1 1 2 2 AIB H H 1 7.229 0.006 . 1 . . . . A 2 AIB H . 34066 1 6 . 1 1 2 2 AIB CB1 C 13 28.663 0.000 . 1 . . . . A 2 AIB CB1 . 34066 1 7 . 1 1 2 2 AIB CB2 C 13 26.360 0.000 . 1 . . . . A 2 AIB CB2 . 34066 1 8 . 1 1 2 2 AIB HB11 H 1 1.454 0.004 . 1 . . . . A 2 AIB HB11 . 34066 1 9 . 1 1 2 2 AIB HB12 H 1 1.454 0.004 . 1 . . . . A 2 AIB HB12 . 34066 1 10 . 1 1 2 2 AIB HB13 H 1 1.454 0.004 . 1 . . . . A 2 AIB HB13 . 34066 1 11 . 1 1 2 2 AIB HB21 H 1 1.488 0.003 . 1 . . . . A 2 AIB HB21 . 34066 1 12 . 1 1 2 2 AIB HB22 H 1 1.488 0.003 . 1 . . . . A 2 AIB HB22 . 34066 1 13 . 1 1 2 2 AIB HB23 H 1 1.488 0.003 . 1 . . . . A 2 AIB HB23 . 34066 1 14 . 1 1 3 3 ASN H H 1 7.963 0.003 . 1 . . . . A 3 ASN H . 34066 1 15 . 1 1 3 3 ASN HA H 1 4.392 0.004 . 1 . . . . A 3 ASN HA . 34066 1 16 . 1 1 3 3 ASN HB2 H 1 2.767 0.001 . 2 . . . . A 3 ASN HB2 . 34066 1 17 . 1 1 3 3 ASN HB3 H 1 2.797 0.005 . 2 . . . . A 3 ASN HB3 . 34066 1 18 . 1 1 3 3 ASN HD21 H 1 6.059 0.007 . 2 . . . . A 3 ASN HD21 . 34066 1 19 . 1 1 3 3 ASN HD22 H 1 7.033 0.005 . 2 . . . . A 3 ASN HD22 . 34066 1 20 . 1 1 3 3 ASN CA C 13 56.303 0.000 . 1 . . . . A 3 ASN CA . 34066 1 21 . 1 1 3 3 ASN CB C 13 38.348 0.000 . 1 . . . . A 3 ASN CB . 34066 1 22 . 1 1 4 4 ILE H H 1 7.878 0.004 . 1 . . . . A 4 ILE H . 34066 1 23 . 1 1 4 4 ILE HA H 1 4.082 0.005 . 1 . . . . A 4 ILE HA . 34066 1 24 . 1 1 4 4 ILE HB H 1 2.131 0.005 . 1 . . . . A 4 ILE HB . 34066 1 25 . 1 1 4 4 ILE HG12 H 1 1.290 0.005 . 2 . . . . A 4 ILE HG12 . 34066 1 26 . 1 1 4 4 ILE HG13 H 1 1.578 0.004 . 2 . . . . A 4 ILE HG13 . 34066 1 27 . 1 1 4 4 ILE HG21 H 1 1.001 0.006 . 1 . . . . A 4 ILE HG21 . 34066 1 28 . 1 1 4 4 ILE HG22 H 1 1.001 0.006 . 1 . . . . A 4 ILE HG22 . 34066 1 29 . 1 1 4 4 ILE HG23 H 1 1.001 0.006 . 1 . . . . A 4 ILE HG23 . 34066 1 30 . 1 1 4 4 ILE HD11 H 1 0.942 0.006 . 1 . . . . A 4 ILE HD11 . 34066 1 31 . 1 1 4 4 ILE HD12 H 1 0.942 0.006 . 1 . . . . A 4 ILE HD12 . 34066 1 32 . 1 1 4 4 ILE HD13 H 1 0.942 0.006 . 1 . . . . A 4 ILE HD13 . 34066 1 33 . 1 1 4 4 ILE CA C 13 64.362 0.000 . 1 . . . . A 4 ILE CA . 34066 1 34 . 1 1 4 4 ILE CB C 13 39.317 0.000 . 1 . . . . A 4 ILE CB . 34066 1 35 . 1 1 4 4 ILE CG1 C 13 29.035 0.003 . 1 . . . . A 4 ILE CG1 . 34066 1 36 . 1 1 4 4 ILE CG2 C 13 17.970 0.000 . 1 . . . . A 4 ILE CG2 . 34066 1 37 . 1 1 4 4 ILE CD1 C 13 12.973 0.000 . 1 . . . . A 4 ILE CD1 . 34066 1 38 . 1 1 5 5 ILE H H 1 7.414 0.004 . 1 . . . . A 5 ILE H . 34066 1 39 . 1 1 5 5 ILE HA H 1 4.420 0.004 . 1 . . . . A 5 ILE HA . 34066 1 40 . 1 1 5 5 ILE HB H 1 2.086 0.005 . 1 . . . . A 5 ILE HB . 34066 1 41 . 1 1 5 5 ILE HG12 H 1 1.344 0.005 . 2 . . . . A 5 ILE HG12 . 34066 1 42 . 1 1 5 5 ILE HG13 H 1 1.559 0.008 . 2 . . . . A 5 ILE HG13 . 34066 1 43 . 1 1 5 5 ILE HG21 H 1 1.009 0.005 . 1 . . . . A 5 ILE HG21 . 34066 1 44 . 1 1 5 5 ILE HG22 H 1 1.009 0.005 . 1 . . . . A 5 ILE HG22 . 34066 1 45 . 1 1 5 5 ILE HG23 H 1 1.009 0.005 . 1 . . . . A 5 ILE HG23 . 34066 1 46 . 1 1 5 5 ILE HD11 H 1 0.889 0.005 . 1 . . . . A 5 ILE HD11 . 34066 1 47 . 1 1 5 5 ILE HD12 H 1 0.889 0.005 . 1 . . . . A 5 ILE HD12 . 34066 1 48 . 1 1 5 5 ILE HD13 H 1 0.889 0.005 . 1 . . . . A 5 ILE HD13 . 34066 1 49 . 1 1 5 5 ILE CA C 13 62.838 0.000 . 1 . . . . A 5 ILE CA . 34066 1 50 . 1 1 5 5 ILE CB C 13 40.264 0.000 . 1 . . . . A 5 ILE CB . 34066 1 51 . 1 1 5 5 ILE CG1 C 13 28.849 0.005 . 1 . . . . A 5 ILE CG1 . 34066 1 52 . 1 1 5 5 ILE CG2 C 13 18.284 0.000 . 1 . . . . A 5 ILE CG2 . 34066 1 53 . 1 1 5 5 ILE CD1 C 13 12.655 0.000 . 1 . . . . A 5 ILE CD1 . 34066 1 54 . 1 1 6 6 AIB H H 1 8.616 0.004 . 1 . . . . A 6 AIB H . 34066 1 55 . 1 1 6 6 AIB CB1 C 13 26.204 0.000 . 1 . . . . A 6 AIB CB1 . 34066 1 56 . 1 1 6 6 AIB CB2 C 13 22.813 0.000 . 1 . . . . A 6 AIB CB2 . 34066 1 57 . 1 1 6 6 AIB HB11 H 1 1.489 0.009 . 1 . . . . A 6 AIB HB11 . 34066 1 58 . 1 1 6 6 AIB HB12 H 1 1.489 0.009 . 1 . . . . A 6 AIB HB12 . 34066 1 59 . 1 1 6 6 AIB HB13 H 1 1.489 0.009 . 1 . . . . A 6 AIB HB13 . 34066 1 60 . 1 1 6 6 AIB HB21 H 1 1.795 0.006 . 1 . . . . A 6 AIB HB21 . 34066 1 61 . 1 1 6 6 AIB HB22 H 1 1.795 0.006 . 1 . . . . A 6 AIB HB22 . 34066 1 62 . 1 1 6 6 AIB HB23 H 1 1.795 0.006 . 1 . . . . A 6 AIB HB23 . 34066 1 63 . 1 1 7 7 PRO HA H 1 4.407 0.004 . 1 . . . . A 7 PRO HA . 34066 1 64 . 1 1 7 7 PRO HB2 H 1 1.799 0.006 . 2 . . . . A 7 PRO HB2 . 34066 1 65 . 1 1 7 7 PRO HB3 H 1 2.417 0.006 . 2 . . . . A 7 PRO HB3 . 34066 1 66 . 1 1 7 7 PRO HG2 H 1 1.959 0.006 . 2 . . . . A 7 PRO HG2 . 34066 1 67 . 1 1 7 7 PRO HG3 H 1 2.077 0.006 . 2 . . . . A 7 PRO HG3 . 34066 1 68 . 1 1 7 7 PRO HD2 H 1 3.408 0.004 . 2 . . . . A 7 PRO HD2 . 34066 1 69 . 1 1 7 7 PRO HD3 H 1 4.060 0.004 . 2 . . . . A 7 PRO HD3 . 34066 1 70 . 1 1 7 7 PRO CA C 13 67.350 0.000 . 1 . . . . A 7 PRO CA . 34066 1 71 . 1 1 7 7 PRO CB C 13 32.075 0.007 . 1 . . . . A 7 PRO CB . 34066 1 72 . 1 1 7 7 PRO CG C 13 29.509 0.002 . 1 . . . . A 7 PRO CG . 34066 1 73 . 1 1 7 7 PRO CD C 13 53.721 0.002 . 1 . . . . A 7 PRO CD . 34066 1 74 . 1 1 8 8 LEU H H 1 7.835 0.002 . 1 . . . . A 8 LEU H . 34066 1 75 . 1 1 8 8 LEU HA H 1 4.240 0.004 . 1 . . . . A 8 LEU HA . 34066 1 76 . 1 1 8 8 LEU HB2 H 1 1.653 0.006 . 2 . . . . A 8 LEU HB2 . 34066 1 77 . 1 1 8 8 LEU HB3 H 1 2.007 0.004 . 2 . . . . A 8 LEU HB3 . 34066 1 78 . 1 1 8 8 LEU HG H 1 1.827 0.003 . 1 . . . . A 8 LEU HG . 34066 1 79 . 1 1 8 8 LEU HD11 H 1 0.950 0.005 . 2 . . . . A 8 LEU HD11 . 34066 1 80 . 1 1 8 8 LEU HD12 H 1 0.950 0.005 . 2 . . . . A 8 LEU HD12 . 34066 1 81 . 1 1 8 8 LEU HD13 H 1 0.950 0.005 . 2 . . . . A 8 LEU HD13 . 34066 1 82 . 1 1 8 8 LEU HD21 H 1 1.048 0.004 . 2 . . . . A 8 LEU HD21 . 34066 1 83 . 1 1 8 8 LEU HD22 H 1 1.048 0.004 . 2 . . . . A 8 LEU HD22 . 34066 1 84 . 1 1 8 8 LEU HD23 H 1 1.048 0.004 . 2 . . . . A 8 LEU HD23 . 34066 1 85 . 1 1 8 8 LEU CA C 13 58.115 0.000 . 1 . . . . A 8 LEU CA . 34066 1 86 . 1 1 8 8 LEU CB C 13 43.103 0.005 . 1 . . . . A 8 LEU CB . 34066 1 87 . 1 1 8 8 LEU CG C 13 28.574 0.000 . 1 . . . . A 8 LEU CG . 34066 1 88 . 1 1 8 8 LEU CD1 C 13 23.032 0.000 . 1 . . . . A 8 LEU CD1 . 34066 1 89 . 1 1 8 8 LEU CD2 C 13 25.727 0.000 . 1 . . . . A 8 LEU CD2 . 34066 1 90 . 1 1 9 9 LEU H H 1 7.227 0.004 . 1 . . . . A 9 LEU H . 34066 1 91 . 1 1 9 9 LEU HA H 1 4.601 0.004 . 1 . . . . A 9 LEU HA . 34066 1 92 . 1 1 9 9 LEU HB2 H 1 1.691 0.004 . 2 . . . . A 9 LEU HB2 . 34066 1 93 . 1 1 9 9 LEU HB3 H 1 1.763 0.007 . 2 . . . . A 9 LEU HB3 . 34066 1 94 . 1 1 9 9 LEU HG H 1 1.644 0.000 . 1 . . . . A 9 LEU HG . 34066 1 95 . 1 1 9 9 LEU HD11 H 1 0.871 0.002 . 2 . . . . A 9 LEU HD11 . 34066 1 96 . 1 1 9 9 LEU HD12 H 1 0.871 0.002 . 2 . . . . A 9 LEU HD12 . 34066 1 97 . 1 1 9 9 LEU HD13 H 1 0.871 0.002 . 2 . . . . A 9 LEU HD13 . 34066 1 98 . 1 1 9 9 LEU HD21 H 1 0.904 0.003 . 2 . . . . A 9 LEU HD21 . 34066 1 99 . 1 1 9 9 LEU HD22 H 1 0.904 0.003 . 2 . . . . A 9 LEU HD22 . 34066 1 100 . 1 1 9 9 LEU HD23 H 1 0.904 0.003 . 2 . . . . A 9 LEU HD23 . 34066 1 101 . 1 1 9 9 LEU CA C 13 55.555 0.000 . 1 . . . . A 9 LEU CA . 34066 1 102 . 1 1 9 9 LEU CB C 13 44.031 0.001 . 1 . . . . A 9 LEU CB . 34066 1 103 . 1 1 9 9 LEU CG C 13 28.391 0.000 . 1 . . . . A 9 LEU CG . 34066 1 104 . 1 1 9 9 LEU CD1 C 13 22.946 0.000 . 1 . . . . A 9 LEU CD1 . 34066 1 105 . 1 1 9 9 LEU CD2 C 13 25.499 0.000 . 1 . . . . A 9 LEU CD2 . 34066 1 106 . 1 1 10 10 AIB H H 1 7.573 0.003 . 1 . . . . A 10 AIB H . 34066 1 107 . 1 1 10 10 AIB CB1 C 13 28.262 0.000 . 1 . . . . A 10 AIB CB1 . 34066 1 108 . 1 1 10 10 AIB CB2 C 13 26.385 0.000 . 1 . . . . A 10 AIB CB2 . 34066 1 109 . 1 1 10 10 AIB HB11 H 1 1.479 0.008 . 1 . . . . A 10 AIB HB11 . 34066 1 110 . 1 1 10 10 AIB HB12 H 1 1.479 0.008 . 1 . . . . A 10 AIB HB12 . 34066 1 111 . 1 1 10 10 AIB HB13 H 1 1.479 0.008 . 1 . . . . A 10 AIB HB13 . 34066 1 112 . 1 1 10 10 AIB HB21 H 1 1.499 0.006 . 1 . . . . A 10 AIB HB21 . 34066 1 113 . 1 1 10 10 AIB HB22 H 1 1.499 0.006 . 1 . . . . A 10 AIB HB22 . 34066 1 114 . 1 1 10 10 AIB HB23 H 1 1.499 0.006 . 1 . . . . A 10 AIB HB23 . 34066 1 115 . 1 1 11 11 PRO HA H 1 4.410 0.005 . 1 . . . . A 11 PRO HA . 34066 1 116 . 1 1 11 11 PRO HB2 H 1 1.784 0.008 . 2 . . . . A 11 PRO HB2 . 34066 1 117 . 1 1 11 11 PRO HB3 H 1 2.365 0.004 . 2 . . . . A 11 PRO HB3 . 34066 1 118 . 1 1 11 11 PRO HG2 H 1 1.920 0.004 . 2 . . . . A 11 PRO HG2 . 34066 1 119 . 1 1 11 11 PRO HG3 H 1 2.019 0.006 . 2 . . . . A 11 PRO HG3 . 34066 1 120 . 1 1 11 11 PRO HD2 H 1 3.338 0.004 . 2 . . . . A 11 PRO HD2 . 34066 1 121 . 1 1 11 11 PRO HD3 H 1 3.873 0.004 . 2 . . . . A 11 PRO HD3 . 34066 1 122 . 1 1 11 11 PRO CA C 13 68.605 0.000 . 1 . . . . A 11 PRO CA . 34066 1 123 . 1 1 11 11 PRO CB C 13 32.398 0.002 . 1 . . . . A 11 PRO CB . 34066 1 124 . 1 1 11 11 PRO CG C 13 29.110 0.001 . 1 . . . . A 11 PRO CG . 34066 1 125 . 1 1 11 11 PRO CD C 13 53.098 0.001 . 1 . . . . A 11 PRO CD . 34066 1 126 . 1 1 12 12 DCL C C 13 68.706 0.002 . 1 . . . . A 12 DCL C . 34066 1 127 . 1 1 12 12 DCL CA C 13 54.025 0.000 . 1 . . . . A 12 DCL CA . 34066 1 128 . 1 1 12 12 DCL CB C 13 42.456 0.002 . 1 . . . . A 12 DCL CB . 34066 1 129 . 1 1 12 12 DCL CD1 C 13 24.281 0.000 . 1 . . . . A 12 DCL CD1 . 34066 1 130 . 1 1 12 12 DCL CD2 C 13 25.725 0.000 . 1 . . . . A 12 DCL CD2 . 34066 1 131 . 1 1 12 12 DCL CG C 13 28.383 0.000 . 1 . . . . A 12 DCL CG . 34066 1 132 . 1 1 12 12 DCL HA H 1 4.067 0.004 . 1 . . . . A 12 DCL HA . 34066 1 133 . 1 1 12 12 DCL HB1 H 1 1.321 0.006 . 2 . . . . A 12 DCL HB1 . 34066 1 134 . 1 1 12 12 DCL HB2 H 1 1.645 0.006 . 2 . . . . A 12 DCL HB2 . 34066 1 135 . 1 1 12 12 DCL HC1 H 1 3.614 0.004 . 2 . . . . A 12 DCL HC1 . 34066 1 136 . 1 1 12 12 DCL HC2 H 1 3.729 0.005 . 2 . . . . A 12 DCL HC2 . 34066 1 137 . 1 1 12 12 DCL HD11 H 1 0.917 0.003 . 2 . . . . A 12 DCL HD11 . 34066 1 138 . 1 1 12 12 DCL HD12 H 1 0.917 0.003 . 2 . . . . A 12 DCL HD12 . 34066 1 139 . 1 1 12 12 DCL HD13 H 1 0.917 0.003 . 2 . . . . A 12 DCL HD13 . 34066 1 140 . 1 1 12 12 DCL HD21 H 1 0.965 0.002 . 2 . . . . A 12 DCL HD21 . 34066 1 141 . 1 1 12 12 DCL HD22 H 1 0.965 0.002 . 2 . . . . A 12 DCL HD22 . 34066 1 142 . 1 1 12 12 DCL HD23 H 1 0.965 0.002 . 2 . . . . A 12 DCL HD23 . 34066 1 143 . 1 1 12 12 DCL HG H 1 1.624 0.000 . 1 . . . . A 12 DCL HG . 34066 1 144 . 1 1 12 12 DCL HN1 H 1 7.639 0.001 . 1 . . . . A 12 DCL HN1 . 34066 1 stop_ save_