data_31050 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 31050 _Entry.Title ; Backbone modifications in the inter-helix loop of designed miniprotein oPPalpha: DPro10Gly11 turn ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2022-10-13 _Entry.Accession_date 2022-10-13 _Entry.Last_release_date 2022-10-17 _Entry.Original_release_date 2022-10-17 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype 'SOLUTION NMR' _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 T. Harmon T. W. . . 31050 2 W. Horne W. S. . . 31050 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'DE NOVO PROTEIN' . 31050 'heterogeneous backbone' . 31050 'protein mimetic' . 31050 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 31050 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 249 31050 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 . . 2023-03-28 . original BMRB . 31050 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 8ES0 'BMRB Entry Tracking System' 31050 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 31050 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID . _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Effects of Backbone Alteration in a Non-hairpin beta-Turn on Tertiary Folded Structure and Stability of a Designed Miniprotein ; _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev 'to be published' _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 T. Harmon T. W. . . 31050 1 2 W. Horne W. S. . . 31050 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 31050 _Assembly.ID 1 _Assembly.Name 'Designed miniprotein oPPalpha: DPro10Gly11 turn' _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 unit_1 1 $entity_1 A A yes . . . . . . 31050 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 31050 _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 ; XPPKKPKKPGXGATPEKLAA YEKELAAYEKELAAYX ; _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 36 _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 3716.324 _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 0 ACE . 31050 1 2 1 PRO . 31050 1 3 2 PRO . 31050 1 4 3 LYS . 31050 1 5 4 LYS . 31050 1 6 5 PRO . 31050 1 7 6 LYS . 31050 1 8 7 LYS . 31050 1 9 8 PRO . 31050 1 10 9 GLY . 31050 1 11 10 DPR . 31050 1 12 11 GLY . 31050 1 13 12 ALA . 31050 1 14 13 THR . 31050 1 15 14 PRO . 31050 1 16 15 GLU . 31050 1 17 16 LYS . 31050 1 18 17 LEU . 31050 1 19 18 ALA . 31050 1 20 19 ALA . 31050 1 21 20 TYR . 31050 1 22 21 GLU . 31050 1 23 22 LYS . 31050 1 24 23 GLU . 31050 1 25 24 LEU . 31050 1 26 25 ALA . 31050 1 27 26 ALA . 31050 1 28 27 TYR . 31050 1 29 28 GLU . 31050 1 30 29 LYS . 31050 1 31 30 GLU . 31050 1 32 31 LEU . 31050 1 33 32 ALA . 31050 1 34 33 ALA . 31050 1 35 34 TYR . 31050 1 36 35 NH2 . 31050 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 31050 1 . PRO 2 2 31050 1 . PRO 3 3 31050 1 . LYS 4 4 31050 1 . LYS 5 5 31050 1 . PRO 6 6 31050 1 . LYS 7 7 31050 1 . LYS 8 8 31050 1 . PRO 9 9 31050 1 . GLY 10 10 31050 1 . DPR 11 11 31050 1 . GLY 12 12 31050 1 . ALA 13 13 31050 1 . THR 14 14 31050 1 . PRO 15 15 31050 1 . GLU 16 16 31050 1 . LYS 17 17 31050 1 . LEU 18 18 31050 1 . ALA 19 19 31050 1 . ALA 20 20 31050 1 . TYR 21 21 31050 1 . GLU 22 22 31050 1 . LYS 23 23 31050 1 . GLU 24 24 31050 1 . LEU 25 25 31050 1 . ALA 26 26 31050 1 . ALA 27 27 31050 1 . TYR 28 28 31050 1 . GLU 29 29 31050 1 . LYS 30 30 31050 1 . GLU 31 31 31050 1 . LEU 32 32 31050 1 . ALA 33 33 31050 1 . ALA 34 34 31050 1 . TYR 35 35 31050 1 . NH2 36 36 31050 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 31050 _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 . 1309 organism . 'Streptococcus mutans' 'Streptococcus mutans' . . Bacteria . Streptococcus 'Streptococcus mutans' . . . . . . . . . . . . . 31050 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 31050 _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' . . . . . . . . . . . . . . . . 31050 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 31050 _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 2020-07-10 _Chem_comp.Modified_date 2020-07-10 _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 no _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 31050 ACE CC=O SMILES 'OpenEye OEToolkits' 1.5.0 31050 ACE CC=O SMILES_CANONICAL CACTVS 3.341 31050 ACE CC=O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 31050 ACE IKHGUXGNUITLKF-UHFFFAOYSA-N InChIKey InChI 1.03 31050 ACE InChI=1S/C2H4O/c1-2-3/h2H,1H3 InChI InChI 1.03 31050 ACE O=CC SMILES ACDLabs 10.04 31050 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 31050 ACE ethanal 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 31050 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 N N . . . . 0.772 . -10.072 . 6.578 . -0.133 0.453 0.000 1 . 31050 ACE O O O O . O . . N 0 . . . 1 N N . . . . 1.973 . -10.223 . 6.862 . -1.113 -0.252 0.000 2 . 31050 ACE CH3 CH3 CH3 CH3 . C . . N 0 . . . 1 N N . . . . -0.322 . -10.677 . 7.405 . 1.241 -0.167 0.000 3 . 31050 ACE H H H H . H . . N 0 . . . 1 N N . . . . 0.685 . -9.453 . 5.669 . -0.240 1.528 0.000 4 . 31050 ACE H1 H1 H1 1H . H . . N 0 . . . 1 N N . . . . -1.191 . -10.444 . 7.018 . 1.360 -0.785 0.890 5 . 31050 ACE H2 H2 H2 2H . H . . N 0 . . . 1 N N . . . . -0.269 . -10.331 . 8.320 . 1.360 -0.785 -0.890 6 . 31050 ACE H3 H3 H3 3H . H . . N 0 . . . 1 N N . . . . -0.221 . -11.652 . 7.418 . 1.995 0.620 0.000 7 . 31050 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 N N 1 . 31050 ACE 2 . SING C CH3 N N 2 . 31050 ACE 3 . SING C H N N 3 . 31050 ACE 4 . SING CH3 H1 N N 4 . 31050 ACE 5 . SING CH3 H2 N N 5 . 31050 ACE 6 . SING CH3 H3 N N 6 . 31050 ACE stop_ save_ save_chem_comp_DPR _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_DPR _Chem_comp.Entry_ID 31050 _Chem_comp.ID DPR _Chem_comp.Provenance PDB _Chem_comp.Name D-PROLINE _Chem_comp.Type 'D-PEPTIDE LINKING' _Chem_comp.BMRB_code DPR _Chem_comp.PDB_code DPR _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2020-07-10 _Chem_comp.Modified_date 2020-07-10 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code P _Chem_comp.Three_letter_code DPR _Chem_comp.Number_atoms_all 17 _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/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m1/s1 _Chem_comp.Mon_nstd_flag no _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 'C5 H9 N O2' _Chem_comp.Formula_weight 115.130 _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 Corina _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site EBI _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID C1CC(NC1)C(=O)O SMILES 'OpenEye OEToolkits' 1.7.0 31050 DPR C1C[C@@H](NC1)C(=O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.0 31050 DPR InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m1/s1 InChI InChI 1.03 31050 DPR O=C(O)C1NCCC1 SMILES ACDLabs 12.01 31050 DPR OC(=O)[C@H]1CCCN1 SMILES_CANONICAL CACTVS 3.370 31050 DPR OC(=O)[CH]1CCCN1 SMILES CACTVS 3.370 31050 DPR ONIBWKKTOPOVIA-SCSAIBSYSA-N InChIKey InChI 1.03 31050 DPR 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)-pyrrolidine-2-carboxylic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.7.0 31050 DPR D-proline 'SYSTEMATIC NAME' ACDLabs 12.01 31050 DPR 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 N N . . . . -4.206 . 7.451 . -17.843 . 0.814 0.974 0.670 1 . 31050 DPR CA CA CA CA . C . . R 0 . . . 1 N N . . . . -3.893 . 8.671 . -18.566 . -0.014 -0.244 0.598 2 . 31050 DPR CB CB CB CB . C . . N 0 . . . 1 N N . . . . -5.242 . 9.255 . -18.952 . 0.728 -1.247 -0.310 3 . 31050 DPR CG CG CG CG . C . . N 0 . . . 1 N N . . . . -6.239 . 8.113 . -18.840 . 2.199 -0.759 -0.242 4 . 31050 DPR CD CD CD CD . C . . N 0 . . . 1 N N . . . . -5.571 . 6.986 . -18.070 . 2.016 0.777 -0.168 5 . 31050 DPR C C C C . C . . N 0 . . . 1 N N . . . . -2.999 . 8.379 . -19.774 . -1.360 0.086 0.006 6 . 31050 DPR O O O O . O . . N 0 . . . 1 N N . . . . -3.431 . 7.734 . -20.727 . -1.509 1.105 -0.626 7 . 31050 DPR OXT OXT OXT OXT . O . . N 0 . . . 1 N Y . . . . . . . . . . -2.393 -0.753 0.180 8 . 31050 DPR H H H HT1 . H . . N 0 . . . 1 N Y . . . . -3.576 . 6.736 . -18.147 . 0.293 1.784 0.370 9 . 31050 DPR HA HA HA HA . H . . N 0 . . . 1 N N . . . . -3.318 . 9.388 . -17.962 . -0.138 -0.667 1.595 10 . 31050 DPR HB2 HB2 HB2 HB1 . H . . N 0 . . . 1 N N . . . . -5.517 . 10.078 . -18.276 . 0.639 -2.260 0.083 11 . 31050 DPR HB3 HB3 HB3 HB2 . H . . N 0 . . . 1 N N . . . . -5.215 . 9.648 . -19.979 . 0.351 -1.194 -1.331 12 . 31050 DPR HG2 HG2 HG2 HG1 . H . . N 0 . . . 1 N N . . . . -7.140 . 8.451 . -18.307 . 2.695 -1.137 0.653 13 . 31050 DPR HG3 HG3 HG3 HG2 . H . . N 0 . . . 1 N N . . . . -6.527 . 7.765 . -19.843 . 2.747 -1.045 -1.140 14 . 31050 DPR HD2 HD2 HD2 HD1 . H . . N 0 . . . 1 N N . . . . -5.580 . 6.051 . -18.650 . 1.855 1.188 -1.165 15 . 31050 DPR HD3 HD3 HD3 HD2 . H . . N 0 . . . 1 N N . . . . -6.088 . 6.796 . -17.118 . 2.885 1.241 0.299 16 . 31050 DPR HXT HXT HXT HXT . H . . N 0 . . . 1 N Y . . . . . . . . . . -3.237 -0.500 -0.219 17 . 31050 DPR 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 N N 1 . 31050 DPR 2 . SING N CD N N 2 . 31050 DPR 3 . SING N H N N 3 . 31050 DPR 4 . SING CA CB N N 4 . 31050 DPR 5 . SING CA C N N 5 . 31050 DPR 6 . SING CA HA N N 6 . 31050 DPR 7 . SING CB CG N N 7 . 31050 DPR 8 . SING CB HB2 N N 8 . 31050 DPR 9 . SING CB HB3 N N 9 . 31050 DPR 10 . SING CG CD N N 10 . 31050 DPR 11 . SING CG HG2 N N 11 . 31050 DPR 12 . SING CG HG3 N N 12 . 31050 DPR 13 . SING CD HD2 N N 13 . 31050 DPR 14 . SING CD HD3 N N 14 . 31050 DPR 15 . DOUB C O N N 15 . 31050 DPR 16 . SING C OXT N N 16 . 31050 DPR 17 . SING OXT HXT N N 17 . 31050 DPR stop_ save_ save_chem_comp_NH2 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_NH2 _Chem_comp.Entry_ID 31050 _Chem_comp.ID NH2 _Chem_comp.Provenance PDB _Chem_comp.Name 'AMINO GROUP' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code NH2 _Chem_comp.PDB_code NH2 _Chem_comp.Ambiguous_flag yes _Chem_comp.Initial_date 2020-07-10 _Chem_comp.Modified_date 2020-07-10 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code NH2 _Chem_comp.Number_atoms_all 3 _Chem_comp.Number_atoms_nh 1 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1/H3N/h1H3 _Chem_comp.Mon_nstd_flag no _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'H2 N' _Chem_comp.Formula_weight 16.023 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details 'OpenEye OEToolkits' _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 2FLY _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID InChI=1/H3N/h1H3 InChI InChI 1.02b 31050 NH2 N SMILES ACDLabs 10.04 31050 NH2 QGZKDVFQNNGYKY-UHFFFAOYAF InChIKey InChI 1.02b 31050 NH2 [NH2] SMILES CACTVS 3.341 31050 NH2 [NH2] SMILES 'OpenEye OEToolkits' 1.5.0 31050 NH2 [NH2] SMILES_CANONICAL CACTVS 3.341 31050 NH2 [NH2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 31050 NH2 stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID ammonia 'SYSTEMATIC NAME' ACDLabs 10.04 31050 NH2 stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID N N N N . N . . N 0 . . . 1 N N . . . . 10.091 . 8.978 . -7.810 . 0.000 0.000 0.000 1 . 31050 NH2 HN1 HN1 HN1 1HN . H . . N 0 . . . 1 N N . . . . 9.517 . 8.769 . -7.044 . -0.385 -0.545 -0.771 2 . 31050 NH2 HN2 HN2 HN2 2HN . H . . N 0 . . . 1 N N . . . . 10.323 . 9.890 . -8.082 . 1.020 0.000 0.000 3 . 31050 NH2 stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING N HN1 N N 1 . 31050 NH2 2 . SING N HN2 N N 2 . 31050 NH2 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 31050 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details ; 2.8 mM Designed miniprotein oPPalpha: DPro10Gly11 turn, 0.3 mM DSS, 8.2 mM sodium phosphate, 1.8 mM potassium phosphate, 137 mM sodium chloride, 2.7 mM potassium chloride, 90% H2O/10% D2O ; _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'Designed miniprotein oPPalpha: DPro10Gly11 turn' 'natural abundance' 1 $assembly 1 $entity_1 . . 2.8 . . mM . . . . 31050 1 2 DSS 'natural abundance' . . . . . . 0.3 . . mM . . . . 31050 1 3 'sodium phosphate' 'natural abundance' . . . . . . 8.2 . . mM . . . . 31050 1 4 'potassium phosphate' 'natural abundance' . . . . . . 1.8 . . mM . . . . 31050 1 5 'sodium chloride' 'natural abundance' . . . . . . 137 . . mM . . . . 31050 1 6 'potassium chloride' 'natural abundance' . . . . . . 2.7 . . mM . . . . 31050 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 31050 _Sample.ID 2 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details ; 3.7 mM Designed miniprotein oPPalpha: DPro10Gly11 turn, 0.3 mM DSS, 8.2 mM sodium phosphate, 1.8 mM potassium phosphate, 137 mM sodium chloride, 2.7 mM potassium chloride, 90% H2O/10% D2O ; _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'Designed miniprotein oPPalpha: DPro10Gly11 turn' 'natural abundance' 1 $assembly 1 $entity_1 . . 3.7 . . mM . . . . 31050 2 2 DSS 'natural abundance' . . . . . . 0.3 . . mM . . . . 31050 2 3 'sodium phosphate' 'natural abundance' . . . . . . 8.2 . . mM . . . . 31050 2 4 'potassium phosphate' 'natural abundance' . . . . . . 1.8 . . mM . . . . 31050 2 5 'sodium chloride' 'natural abundance' . . . . . . 137 . . mM . . . . 31050 2 6 'potassium chloride' 'natural abundance' . . . . . . 2.7 . . mM . . . . 31050 2 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 31050 _Sample_condition_list.ID 1 _Sample_condition_list.Name . _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 163 . mM 31050 1 pH 7.4 . pH* 31050 1 pressure 1 . atm 31050 1 temperature 278 . K 31050 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 31050 _Software.ID 1 _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' . . 31050 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 31050 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 31050 _Software.ID 2 _Software.Type . _Software.Name NMRFAM-SPARKY _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Lee, Tonelli, Markley' . . 31050 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'data analysis' . 31050 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 31050 _Software.ID 3 _Software.Type . _Software.Name ARIA _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID "Linge, O'Donoghue and Nilges" . . 31050 3 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID refinement . 31050 3 'structure calculation' . 31050 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 31050 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AVANCE _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 31050 _NMR_spectrometer_list.ID 1 _NMR_spectrometer_list.Name . loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 NMR_spectrometer_1 Bruker AVANCE . 700 . . . 31050 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 31050 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_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.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-1H TOCSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31050 1 2 '2D 1H-1H COSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31050 1 3 '2D 1H-1H NOESY' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31050 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 31050 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name . _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 DSS 'methyl protons' . . . . ppm 0.000 internal direct 1.0 . . . . . 31050 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 31050 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-1H TOCSY' . . . 31050 1 2 '2D 1H-1H COSY' . . . 31050 1 3 '2D 1H-1H NOESY' . . . 31050 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_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 2.093 0.000 . 1 . . . . A 0 ACE H1 . 31050 1 2 . 1 . 1 2 2 PRO HA H 1 3.515 0.000 . 1 . . . . A 1 PRO HA . 31050 1 3 . 1 . 1 2 2 PRO HB2 H 1 1.700 0.003 . 2 . . . . A 1 PRO HB2 . 31050 1 4 . 1 . 1 2 2 PRO HB3 H 1 1.924 0.000 . 2 . . . . A 1 PRO HB3 . 31050 1 5 . 1 . 1 2 2 PRO HG2 H 1 1.870 0.000 . 2 . . . . A 1 PRO HG2 . 31050 1 6 . 1 . 1 2 2 PRO HG3 H 1 1.926 0.000 . 2 . . . . A 1 PRO HG3 . 31050 1 7 . 1 . 1 2 2 PRO HD2 H 1 3.503 0.000 . 2 . . . . A 1 PRO HD2 . 31050 1 8 . 1 . 1 2 2 PRO HD3 H 1 3.568 0.001 . 2 . . . . A 1 PRO HD3 . 31050 1 9 . 1 . 1 3 3 PRO HA H 1 4.418 0.001 . 1 . . . . A 2 PRO HA . 31050 1 10 . 1 . 1 3 3 PRO HB2 H 1 1.986 0.001 . 2 . . . . A 2 PRO HB2 . 31050 1 11 . 1 . 1 3 3 PRO HB3 H 1 2.329 0.001 . 2 . . . . A 2 PRO HB3 . 31050 1 12 . 1 . 1 3 3 PRO HG2 H 1 1.687 0.000 . 2 . . . . A 2 PRO HG2 . 31050 1 13 . 1 . 1 3 3 PRO HG3 H 1 1.746 0.000 . 2 . . . . A 2 PRO HG3 . 31050 1 14 . 1 . 1 3 3 PRO HD2 H 1 3.139 0.002 . 2 . . . . A 2 PRO HD2 . 31050 1 15 . 1 . 1 3 3 PRO HD3 H 1 3.234 0.001 . 2 . . . . A 2 PRO HD3 . 31050 1 16 . 1 . 1 4 4 LYS H H 1 8.729 0.001 . 1 . . . . A 3 LYS H . 31050 1 17 . 1 . 1 4 4 LYS HA H 1 4.325 0.001 . 1 . . . . A 3 LYS HA . 31050 1 18 . 1 . 1 4 4 LYS HB2 H 1 1.679 0.001 . 1 . . . . A 3 LYS HB2 . 31050 1 19 . 1 . 1 4 4 LYS HB3 H 1 1.679 0.001 . 1 . . . . A 3 LYS HB3 . 31050 1 20 . 1 . 1 4 4 LYS HG2 H 1 1.341 0.001 . 2 . . . . A 3 LYS HG2 . 31050 1 21 . 1 . 1 4 4 LYS HG3 H 1 1.440 0.000 . 2 . . . . A 3 LYS HG3 . 31050 1 22 . 1 . 1 4 4 LYS HD2 H 1 1.660 0.000 . 1 . . . . A 3 LYS HD2 . 31050 1 23 . 1 . 1 4 4 LYS HD3 H 1 1.660 0.000 . 1 . . . . A 3 LYS HD3 . 31050 1 24 . 1 . 1 4 4 LYS HE2 H 1 2.981 0.000 . 1 . . . . A 3 LYS HE2 . 31050 1 25 . 1 . 1 4 4 LYS HE3 H 1 2.981 0.000 . 1 . . . . A 3 LYS HE3 . 31050 1 26 . 1 . 1 5 5 LYS H H 1 8.629 0.000 . 1 . . . . A 4 LYS H . 31050 1 27 . 1 . 1 5 5 LYS HA H 1 3.068 0.002 . 1 . . . . A 4 LYS HA . 31050 1 28 . 1 . 1 5 5 LYS HB2 H 1 1.267 0.002 . 2 . . . . A 4 LYS HB2 . 31050 1 29 . 1 . 1 5 5 LYS HB3 H 1 1.494 0.000 . 2 . . . . A 4 LYS HB3 . 31050 1 30 . 1 . 1 5 5 LYS HG2 H 1 0.662 0.001 . 2 . . . . A 4 LYS HG2 . 31050 1 31 . 1 . 1 5 5 LYS HG3 H 1 1.266 0.000 . 2 . . . . A 4 LYS HG3 . 31050 1 32 . 1 . 1 5 5 LYS HD2 H 1 1.557 0.002 . 1 . . . . A 4 LYS HD2 . 31050 1 33 . 1 . 1 5 5 LYS HD3 H 1 1.557 0.002 . 1 . . . . A 4 LYS HD3 . 31050 1 34 . 1 . 1 5 5 LYS HE2 H 1 2.931 0.001 . 1 . . . . A 4 LYS HE2 . 31050 1 35 . 1 . 1 5 5 LYS HE3 H 1 2.931 0.001 . 1 . . . . A 4 LYS HE3 . 31050 1 36 . 1 . 1 6 6 PRO HA H 1 4.414 0.001 . 1 . . . . A 5 PRO HA . 31050 1 37 . 1 . 1 6 6 PRO HB2 H 1 1.897 0.004 . 2 . . . . A 5 PRO HB2 . 31050 1 38 . 1 . 1 6 6 PRO HB3 H 1 2.398 0.001 . 2 . . . . A 5 PRO HB3 . 31050 1 39 . 1 . 1 6 6 PRO HG2 H 1 1.683 0.003 . 2 . . . . A 5 PRO HG2 . 31050 1 40 . 1 . 1 6 6 PRO HG3 H 1 1.719 0.009 . 2 . . . . A 5 PRO HG3 . 31050 1 41 . 1 . 1 6 6 PRO HD2 H 1 3.012 0.001 . 2 . . . . A 5 PRO HD2 . 31050 1 42 . 1 . 1 6 6 PRO HD3 H 1 3.479 0.000 . 2 . . . . A 5 PRO HD3 . 31050 1 43 . 1 . 1 7 7 LYS H H 1 8.764 0.002 . 1 . . . . A 6 LYS H . 31050 1 44 . 1 . 1 7 7 LYS HA H 1 4.293 0.002 . 1 . . . . A 6 LYS HA . 31050 1 45 . 1 . 1 7 7 LYS HB2 H 1 1.675 0.003 . 1 . . . . A 6 LYS HB2 . 31050 1 46 . 1 . 1 7 7 LYS HB3 H 1 1.675 0.003 . 1 . . . . A 6 LYS HB3 . 31050 1 47 . 1 . 1 7 7 LYS HG2 H 1 1.361 0.001 . 2 . . . . A 6 LYS HG2 . 31050 1 48 . 1 . 1 7 7 LYS HG3 H 1 1.429 0.002 . 2 . . . . A 6 LYS HG3 . 31050 1 49 . 1 . 1 7 7 LYS HD2 H 1 1.653 0.000 . 1 . . . . A 6 LYS HD2 . 31050 1 50 . 1 . 1 7 7 LYS HD3 H 1 1.653 0.000 . 1 . . . . A 6 LYS HD3 . 31050 1 51 . 1 . 1 7 7 LYS HE2 H 1 2.979 0.000 . 1 . . . . A 6 LYS HE2 . 31050 1 52 . 1 . 1 7 7 LYS HE3 H 1 2.979 0.000 . 1 . . . . A 6 LYS HE3 . 31050 1 53 . 1 . 1 8 8 LYS H H 1 8.606 0.000 . 1 . . . . A 7 LYS H . 31050 1 54 . 1 . 1 8 8 LYS HA H 1 3.256 0.002 . 1 . . . . A 7 LYS HA . 31050 1 55 . 1 . 1 8 8 LYS HB2 H 1 1.357 0.002 . 2 . . . . A 7 LYS HB2 . 31050 1 56 . 1 . 1 8 8 LYS HB3 H 1 1.470 0.000 . 2 . . . . A 7 LYS HB3 . 31050 1 57 . 1 . 1 8 8 LYS HG2 H 1 0.793 0.002 . 2 . . . . A 7 LYS HG2 . 31050 1 58 . 1 . 1 8 8 LYS HG3 H 1 1.105 0.001 . 2 . . . . A 7 LYS HG3 . 31050 1 59 . 1 . 1 8 8 LYS HD2 H 1 1.504 0.003 . 1 . . . . A 7 LYS HD2 . 31050 1 60 . 1 . 1 8 8 LYS HD3 H 1 1.504 0.003 . 1 . . . . A 7 LYS HD3 . 31050 1 61 . 1 . 1 8 8 LYS HE2 H 1 2.870 0.002 . 1 . . . . A 7 LYS HE2 . 31050 1 62 . 1 . 1 8 8 LYS HE3 H 1 2.870 0.002 . 1 . . . . A 7 LYS HE3 . 31050 1 63 . 1 . 1 9 9 PRO HA H 1 4.306 0.002 . 1 . . . . A 8 PRO HA . 31050 1 64 . 1 . 1 9 9 PRO HB2 H 1 1.777 0.003 . 2 . . . . A 8 PRO HB2 . 31050 1 65 . 1 . 1 9 9 PRO HB3 H 1 2.289 0.002 . 2 . . . . A 8 PRO HB3 . 31050 1 66 . 1 . 1 9 9 PRO HG2 H 1 1.810 0.001 . 2 . . . . A 8 PRO HG2 . 31050 1 67 . 1 . 1 9 9 PRO HG3 H 1 1.871 0.000 . 2 . . . . A 8 PRO HG3 . 31050 1 68 . 1 . 1 9 9 PRO HD2 H 1 2.947 0.001 . 2 . . . . A 8 PRO HD2 . 31050 1 69 . 1 . 1 9 9 PRO HD3 H 1 3.439 0.001 . 2 . . . . A 8 PRO HD3 . 31050 1 70 . 1 . 1 10 10 GLY H H 1 8.396 0.001 . 1 . . . . A 9 GLY H . 31050 1 71 . 1 . 1 10 10 GLY HA2 H 1 3.843 0.001 . 2 . . . . A 9 GLY HA2 . 31050 1 72 . 1 . 1 10 10 GLY HA3 H 1 4.334 0.001 . 2 . . . . A 9 GLY HA3 . 31050 1 73 . 1 . 1 11 11 DPR HA H 1 4.334 0.001 . 1 . . . . A 10 DPR HA . 31050 1 74 . 1 . 1 11 11 DPR HB2 H 1 1.924 0.003 . 2 . . . . A 10 DPR HB2 . 31050 1 75 . 1 . 1 11 11 DPR HB3 H 1 2.261 0.000 . 2 . . . . A 10 DPR HB3 . 31050 1 76 . 1 . 1 11 11 DPR HD2 H 1 3.582 0.000 . 2 . . . . A 10 DPR HD2 . 31050 1 77 . 1 . 1 11 11 DPR HD3 H 1 3.620 0.002 . 2 . . . . A 10 DPR HD3 . 31050 1 78 . 1 . 1 11 11 DPR HG2 H 1 2.005 0.000 . 2 . . . . A 10 DPR HG2 . 31050 1 79 . 1 . 1 11 11 DPR HG3 H 1 2.027 0.000 . 2 . . . . A 10 DPR HG3 . 31050 1 80 . 1 . 1 12 12 GLY H H 1 8.835 0.000 . 1 . . . . A 11 GLY H . 31050 1 81 . 1 . 1 12 12 GLY HA2 H 1 3.683 0.001 . 2 . . . . A 11 GLY HA2 . 31050 1 82 . 1 . 1 12 12 GLY HA3 H 1 4.037 0.001 . 2 . . . . A 11 GLY HA3 . 31050 1 83 . 1 . 1 13 13 ALA H H 1 7.939 0.000 . 1 . . . . A 12 ALA H . 31050 1 84 . 1 . 1 13 13 ALA HA H 1 4.306 0.001 . 1 . . . . A 12 ALA HA . 31050 1 85 . 1 . 1 13 13 ALA HB1 H 1 1.265 0.001 . 1 . . . . A 12 ALA HB1 . 31050 1 86 . 1 . 1 13 13 ALA HB2 H 1 1.265 0.001 . 1 . . . . A 12 ALA HB2 . 31050 1 87 . 1 . 1 13 13 ALA HB3 H 1 1.265 0.001 . 1 . . . . A 12 ALA HB3 . 31050 1 88 . 1 . 1 14 14 THR H H 1 7.598 0.002 . 1 . . . . A 13 THR H . 31050 1 89 . 1 . 1 14 14 THR HA H 1 4.668 0.000 . 1 . . . . A 13 THR HA . 31050 1 90 . 1 . 1 14 14 THR HB H 1 4.796 0.000 . 1 . . . . A 13 THR HB . 31050 1 91 . 1 . 1 14 14 THR HG21 H 1 1.386 0.001 . 1 . . . . A 13 THR HG21 . 31050 1 92 . 1 . 1 14 14 THR HG22 H 1 1.386 0.001 . 1 . . . . A 13 THR HG22 . 31050 1 93 . 1 . 1 14 14 THR HG23 H 1 1.386 0.001 . 1 . . . . A 13 THR HG23 . 31050 1 94 . 1 . 1 15 15 PRO HA H 1 4.277 0.001 . 1 . . . . A 14 PRO HA . 31050 1 95 . 1 . 1 15 15 PRO HB2 H 1 1.973 0.002 . 2 . . . . A 14 PRO HB2 . 31050 1 96 . 1 . 1 15 15 PRO HB3 H 1 2.431 0.001 . 2 . . . . A 14 PRO HB3 . 31050 1 97 . 1 . 1 15 15 PRO HG2 H 1 2.075 0.002 . 2 . . . . A 14 PRO HG2 . 31050 1 98 . 1 . 1 15 15 PRO HG3 H 1 2.264 0.001 . 2 . . . . A 14 PRO HG3 . 31050 1 99 . 1 . 1 15 15 PRO HD2 H 1 3.957 0.001 . 1 . . . . A 14 PRO HD2 . 31050 1 100 . 1 . 1 15 15 PRO HD3 H 1 3.957 0.001 . 1 . . . . A 14 PRO HD3 . 31050 1 101 . 1 . 1 16 16 GLU H H 1 9.108 0.000 . 1 . . . . A 15 GLU H . 31050 1 102 . 1 . 1 16 16 GLU HA H 1 4.155 0.001 . 1 . . . . A 15 GLU HA . 31050 1 103 . 1 . 1 16 16 GLU HB2 H 1 1.986 0.002 . 2 . . . . A 15 GLU HB2 . 31050 1 104 . 1 . 1 16 16 GLU HB3 H 1 2.129 0.000 . 2 . . . . A 15 GLU HB3 . 31050 1 105 . 1 . 1 16 16 GLU HG2 H 1 2.332 0.000 . 2 . . . . A 15 GLU HG2 . 31050 1 106 . 1 . 1 16 16 GLU HG3 H 1 2.448 0.000 . 2 . . . . A 15 GLU HG3 . 31050 1 107 . 1 . 1 17 17 LYS H H 1 7.944 0.000 . 1 . . . . A 16 LYS H . 31050 1 108 . 1 . 1 17 17 LYS HA H 1 4.204 0.001 . 1 . . . . A 16 LYS HA . 31050 1 109 . 1 . 1 17 17 LYS HB2 H 1 1.818 0.001 . 2 . . . . A 16 LYS HB2 . 31050 1 110 . 1 . 1 17 17 LYS HB3 H 1 2.015 0.002 . 2 . . . . A 16 LYS HB3 . 31050 1 111 . 1 . 1 17 17 LYS HG2 H 1 1.594 0.000 . 2 . . . . A 16 LYS HG2 . 31050 1 112 . 1 . 1 17 17 LYS HG3 H 1 1.507 0.000 . 2 . . . . A 16 LYS HG3 . 31050 1 113 . 1 . 1 17 17 LYS HD2 H 1 1.764 0.005 . 1 . . . . A 16 LYS HD2 . 31050 1 114 . 1 . 1 17 17 LYS HD3 H 1 1.764 0.005 . 1 . . . . A 16 LYS HD3 . 31050 1 115 . 1 . 1 17 17 LYS HE2 H 1 3.012 0.002 . 1 . . . . A 16 LYS HE2 . 31050 1 116 . 1 . 1 17 17 LYS HE3 H 1 3.012 0.002 . 1 . . . . A 16 LYS HE3 . 31050 1 117 . 1 . 1 18 18 LEU H H 1 8.354 0.002 . 1 . . . . A 17 LEU H . 31050 1 118 . 1 . 1 18 18 LEU HA H 1 4.202 0.001 . 1 . . . . A 17 LEU HA . 31050 1 119 . 1 . 1 18 18 LEU HB2 H 1 1.742 0.002 . 2 . . . . A 17 LEU HB2 . 31050 1 120 . 1 . 1 18 18 LEU HB3 H 1 1.864 0.002 . 2 . . . . A 17 LEU HB3 . 31050 1 121 . 1 . 1 18 18 LEU HG H 1 1.665 0.003 . 1 . . . . A 17 LEU HG . 31050 1 122 . 1 . 1 18 18 LEU HD11 H 1 0.854 0.001 . 2 . . . . A 17 LEU HD11 . 31050 1 123 . 1 . 1 18 18 LEU HD12 H 1 0.854 0.001 . 2 . . . . A 17 LEU HD12 . 31050 1 124 . 1 . 1 18 18 LEU HD13 H 1 0.854 0.001 . 2 . . . . A 17 LEU HD13 . 31050 1 125 . 1 . 1 18 18 LEU HD21 H 1 0.901 0.000 . 2 . . . . A 17 LEU HD21 . 31050 1 126 . 1 . 1 18 18 LEU HD22 H 1 0.901 0.000 . 2 . . . . A 17 LEU HD22 . 31050 1 127 . 1 . 1 18 18 LEU HD23 H 1 0.901 0.000 . 2 . . . . A 17 LEU HD23 . 31050 1 128 . 1 . 1 19 19 ALA H H 1 8.415 0.001 . 1 . . . . A 18 ALA H . 31050 1 129 . 1 . 1 19 19 ALA HA H 1 4.260 0.002 . 1 . . . . A 18 ALA HA . 31050 1 130 . 1 . 1 19 19 ALA HB1 H 1 1.520 0.001 . 1 . . . . A 18 ALA HB1 . 31050 1 131 . 1 . 1 19 19 ALA HB2 H 1 1.520 0.001 . 1 . . . . A 18 ALA HB2 . 31050 1 132 . 1 . 1 19 19 ALA HB3 H 1 1.520 0.001 . 1 . . . . A 18 ALA HB3 . 31050 1 133 . 1 . 1 20 20 ALA H H 1 7.909 0.000 . 1 . . . . A 19 ALA H . 31050 1 134 . 1 . 1 20 20 ALA HA H 1 4.223 0.001 . 1 . . . . A 19 ALA HA . 31050 1 135 . 1 . 1 20 20 ALA HB1 H 1 1.598 0.001 . 1 . . . . A 19 ALA HB1 . 31050 1 136 . 1 . 1 20 20 ALA HB2 H 1 1.598 0.001 . 1 . . . . A 19 ALA HB2 . 31050 1 137 . 1 . 1 20 20 ALA HB3 H 1 1.598 0.001 . 1 . . . . A 19 ALA HB3 . 31050 1 138 . 1 . 1 21 21 TYR H H 1 7.971 0.001 . 1 . . . . A 20 TYR H . 31050 1 139 . 1 . 1 21 21 TYR HA H 1 4.504 0.000 . 1 . . . . A 20 TYR HA . 31050 1 140 . 1 . 1 21 21 TYR HB2 H 1 3.231 0.000 . 1 . . . . A 20 TYR HB2 . 31050 1 141 . 1 . 1 21 21 TYR HB3 H 1 3.231 0.000 . 1 . . . . A 20 TYR HB3 . 31050 1 142 . 1 . 1 21 21 TYR HD1 H 1 7.171 0.000 . 1 . . . . A 20 TYR HD1 . 31050 1 143 . 1 . 1 21 21 TYR HD2 H 1 7.171 0.000 . 1 . . . . A 20 TYR HD2 . 31050 1 144 . 1 . 1 21 21 TYR HE1 H 1 6.552 0.000 . 1 . . . . A 20 TYR HE1 . 31050 1 145 . 1 . 1 21 21 TYR HE2 H 1 6.552 0.000 . 1 . . . . A 20 TYR HE2 . 31050 1 146 . 1 . 1 22 22 GLU H H 1 8.427 0.002 . 1 . . . . A 21 GLU H . 31050 1 147 . 1 . 1 22 22 GLU HA H 1 3.647 0.001 . 1 . . . . A 21 GLU HA . 31050 1 148 . 1 . 1 22 22 GLU HB2 H 1 2.098 0.002 . 2 . . . . A 21 GLU HB2 . 31050 1 149 . 1 . 1 22 22 GLU HB3 H 1 2.157 0.000 . 2 . . . . A 21 GLU HB3 . 31050 1 150 . 1 . 1 22 22 GLU HG2 H 1 2.397 0.002 . 2 . . . . A 21 GLU HG2 . 31050 1 151 . 1 . 1 22 22 GLU HG3 H 1 2.574 0.001 . 2 . . . . A 21 GLU HG3 . 31050 1 152 . 1 . 1 23 23 LYS H H 1 7.697 0.000 . 1 . . . . A 22 LYS H . 31050 1 153 . 1 . 1 23 23 LYS HA H 1 4.159 0.001 . 1 . . . . A 22 LYS HA . 31050 1 154 . 1 . 1 23 23 LYS HB2 H 1 1.998 0.000 . 1 . . . . A 22 LYS HB2 . 31050 1 155 . 1 . 1 23 23 LYS HB3 H 1 1.998 0.000 . 1 . . . . A 22 LYS HB3 . 31050 1 156 . 1 . 1 23 23 LYS HG2 H 1 1.457 0.000 . 2 . . . . A 22 LYS HG2 . 31050 1 157 . 1 . 1 23 23 LYS HG3 H 1 1.641 0.000 . 2 . . . . A 22 LYS HG3 . 31050 1 158 . 1 . 1 23 23 LYS HD2 H 1 1.718 0.000 . 1 . . . . A 22 LYS HD2 . 31050 1 159 . 1 . 1 23 23 LYS HD3 H 1 1.718 0.000 . 1 . . . . A 22 LYS HD3 . 31050 1 160 . 1 . 1 23 23 LYS HE2 H 1 2.996 0.000 . 1 . . . . A 22 LYS HE2 . 31050 1 161 . 1 . 1 23 23 LYS HE3 H 1 2.996 0.000 . 1 . . . . A 22 LYS HE3 . 31050 1 162 . 1 . 1 24 24 GLU H H 1 8.198 0.001 . 1 . . . . A 23 GLU H . 31050 1 163 . 1 . 1 24 24 GLU HA H 1 4.109 0.002 . 1 . . . . A 23 GLU HA . 31050 1 164 . 1 . 1 24 24 GLU HB2 H 1 2.006 0.002 . 2 . . . . A 23 GLU HB2 . 31050 1 165 . 1 . 1 24 24 GLU HB3 H 1 2.232 0.001 . 2 . . . . A 23 GLU HB3 . 31050 1 166 . 1 . 1 24 24 GLU HG2 H 1 2.257 0.000 . 2 . . . . A 23 GLU HG2 . 31050 1 167 . 1 . 1 24 24 GLU HG3 H 1 2.556 0.002 . 2 . . . . A 23 GLU HG3 . 31050 1 168 . 1 . 1 25 25 LEU H H 1 9.142 0.001 . 1 . . . . A 24 LEU H . 31050 1 169 . 1 . 1 25 25 LEU HA H 1 3.952 0.001 . 1 . . . . A 24 LEU HA . 31050 1 170 . 1 . 1 25 25 LEU HB2 H 1 0.984 0.000 . 2 . . . . A 24 LEU HB2 . 31050 1 171 . 1 . 1 25 25 LEU HB3 H 1 1.589 0.000 . 2 . . . . A 24 LEU HB3 . 31050 1 172 . 1 . 1 25 25 LEU HG H 1 1.450 0.000 . 1 . . . . A 24 LEU HG . 31050 1 173 . 1 . 1 25 25 LEU HD11 H 1 0.856 0.000 . 1 . . . . A 24 LEU HD11 . 31050 1 174 . 1 . 1 25 25 LEU HD12 H 1 0.856 0.000 . 1 . . . . A 24 LEU HD12 . 31050 1 175 . 1 . 1 25 25 LEU HD13 H 1 0.856 0.000 . 1 . . . . A 24 LEU HD13 . 31050 1 176 . 1 . 1 25 25 LEU HD21 H 1 0.856 0.000 . 1 . . . . A 24 LEU HD21 . 31050 1 177 . 1 . 1 25 25 LEU HD22 H 1 0.856 0.000 . 1 . . . . A 24 LEU HD22 . 31050 1 178 . 1 . 1 25 25 LEU HD23 H 1 0.856 0.000 . 1 . . . . A 24 LEU HD23 . 31050 1 179 . 1 . 1 26 26 ALA H H 1 7.867 0.000 . 1 . . . . A 25 ALA H . 31050 1 180 . 1 . 1 26 26 ALA HA H 1 4.216 0.000 . 1 . . . . A 25 ALA HA . 31050 1 181 . 1 . 1 26 26 ALA HB1 H 1 1.507 0.001 . 1 . . . . A 25 ALA HB1 . 31050 1 182 . 1 . 1 26 26 ALA HB2 H 1 1.507 0.001 . 1 . . . . A 25 ALA HB2 . 31050 1 183 . 1 . 1 26 26 ALA HB3 H 1 1.507 0.001 . 1 . . . . A 25 ALA HB3 . 31050 1 184 . 1 . 1 27 27 ALA H H 1 7.799 0.000 . 1 . . . . A 26 ALA H . 31050 1 185 . 1 . 1 27 27 ALA HA H 1 4.205 0.001 . 1 . . . . A 26 ALA HA . 31050 1 186 . 1 . 1 27 27 ALA HB1 H 1 1.565 0.000 . 1 . . . . A 26 ALA HB1 . 31050 1 187 . 1 . 1 27 27 ALA HB2 H 1 1.565 0.000 . 1 . . . . A 26 ALA HB2 . 31050 1 188 . 1 . 1 27 27 ALA HB3 H 1 1.565 0.000 . 1 . . . . A 26 ALA HB3 . 31050 1 189 . 1 . 1 28 28 TYR H H 1 8.270 0.001 . 1 . . . . A 27 TYR H . 31050 1 190 . 1 . 1 28 28 TYR HA H 1 4.391 0.001 . 1 . . . . A 27 TYR HA . 31050 1 191 . 1 . 1 28 28 TYR HB2 H 1 3.244 0.000 . 2 . . . . A 27 TYR HB2 . 31050 1 192 . 1 . 1 28 28 TYR HB3 H 1 3.353 0.000 . 2 . . . . A 27 TYR HB3 . 31050 1 193 . 1 . 1 28 28 TYR HD1 H 1 7.075 0.000 . 1 . . . . A 27 TYR HD1 . 31050 1 194 . 1 . 1 28 28 TYR HD2 H 1 7.075 0.000 . 1 . . . . A 27 TYR HD2 . 31050 1 195 . 1 . 1 28 28 TYR HE1 H 1 6.649 0.000 . 1 . . . . A 27 TYR HE1 . 31050 1 196 . 1 . 1 28 28 TYR HE2 H 1 6.649 0.000 . 1 . . . . A 27 TYR HE2 . 31050 1 197 . 1 . 1 29 29 GLU H H 1 8.644 0.000 . 1 . . . . A 28 GLU H . 31050 1 198 . 1 . 1 29 29 GLU HA H 1 3.580 0.002 . 1 . . . . A 28 GLU HA . 31050 1 199 . 1 . 1 29 29 GLU HB2 H 1 2.020 0.003 . 2 . . . . A 28 GLU HB2 . 31050 1 200 . 1 . 1 29 29 GLU HB3 H 1 2.091 0.001 . 2 . . . . A 28 GLU HB3 . 31050 1 201 . 1 . 1 29 29 GLU HG2 H 1 2.383 0.001 . 2 . . . . A 28 GLU HG2 . 31050 1 202 . 1 . 1 29 29 GLU HG3 H 1 2.625 0.002 . 2 . . . . A 28 GLU HG3 . 31050 1 203 . 1 . 1 30 30 LYS H H 1 7.650 0.001 . 1 . . . . A 29 LYS H . 31050 1 204 . 1 . 1 30 30 LYS HA H 1 4.101 0.001 . 1 . . . . A 29 LYS HA . 31050 1 205 . 1 . 1 30 30 LYS HB2 H 1 1.958 0.002 . 1 . . . . A 29 LYS HB2 . 31050 1 206 . 1 . 1 30 30 LYS HB3 H 1 1.958 0.002 . 1 . . . . A 29 LYS HB3 . 31050 1 207 . 1 . 1 30 30 LYS HG2 H 1 1.411 0.000 . 2 . . . . A 29 LYS HG2 . 31050 1 208 . 1 . 1 30 30 LYS HG3 H 1 1.593 0.000 . 2 . . . . A 29 LYS HG3 . 31050 1 209 . 1 . 1 30 30 LYS HD2 H 1 1.700 0.001 . 1 . . . . A 29 LYS HD2 . 31050 1 210 . 1 . 1 30 30 LYS HD3 H 1 1.700 0.001 . 1 . . . . A 29 LYS HD3 . 31050 1 211 . 1 . 1 30 30 LYS HE2 H 1 2.984 0.000 . 1 . . . . A 29 LYS HE2 . 31050 1 212 . 1 . 1 30 30 LYS HE3 H 1 2.984 0.000 . 1 . . . . A 29 LYS HE3 . 31050 1 213 . 1 . 1 31 31 GLU H H 1 8.223 0.000 . 1 . . . . A 30 GLU H . 31050 1 214 . 1 . 1 31 31 GLU HA H 1 4.065 0.002 . 1 . . . . A 30 GLU HA . 31050 1 215 . 1 . 1 31 31 GLU HB2 H 1 2.000 0.004 . 2 . . . . A 30 GLU HB2 . 31050 1 216 . 1 . 1 31 31 GLU HB3 H 1 2.128 0.001 . 2 . . . . A 30 GLU HB3 . 31050 1 217 . 1 . 1 31 31 GLU HG2 H 1 2.247 0.001 . 2 . . . . A 30 GLU HG2 . 31050 1 218 . 1 . 1 31 31 GLU HG3 H 1 2.466 0.001 . 2 . . . . A 30 GLU HG3 . 31050 1 219 . 1 . 1 32 32 LEU H H 1 9.002 0.000 . 1 . . . . A 31 LEU H . 31050 1 220 . 1 . 1 32 32 LEU HA H 1 3.835 0.002 . 1 . . . . A 31 LEU HA . 31050 1 221 . 1 . 1 32 32 LEU HB2 H 1 0.920 0.000 . 2 . . . . A 31 LEU HB2 . 31050 1 222 . 1 . 1 32 32 LEU HB3 H 1 1.520 0.000 . 2 . . . . A 31 LEU HB3 . 31050 1 223 . 1 . 1 32 32 LEU HG H 1 1.393 0.002 . 1 . . . . A 31 LEU HG . 31050 1 224 . 1 . 1 32 32 LEU HD11 H 1 0.833 0.001 . 1 . . . . A 31 LEU HD11 . 31050 1 225 . 1 . 1 32 32 LEU HD12 H 1 0.833 0.001 . 1 . . . . A 31 LEU HD12 . 31050 1 226 . 1 . 1 32 32 LEU HD13 H 1 0.833 0.001 . 1 . . . . A 31 LEU HD13 . 31050 1 227 . 1 . 1 32 32 LEU HD21 H 1 0.833 0.001 . 1 . . . . A 31 LEU HD21 . 31050 1 228 . 1 . 1 32 32 LEU HD22 H 1 0.833 0.001 . 1 . . . . A 31 LEU HD22 . 31050 1 229 . 1 . 1 32 32 LEU HD23 H 1 0.833 0.001 . 1 . . . . A 31 LEU HD23 . 31050 1 230 . 1 . 1 33 33 ALA H H 1 7.690 0.000 . 1 . . . . A 32 ALA H . 31050 1 231 . 1 . 1 33 33 ALA HA H 1 4.117 0.000 . 1 . . . . A 32 ALA HA . 31050 1 232 . 1 . 1 33 33 ALA HB1 H 1 1.474 0.001 . 1 . . . . A 32 ALA HB1 . 31050 1 233 . 1 . 1 33 33 ALA HB2 H 1 1.474 0.001 . 1 . . . . A 32 ALA HB2 . 31050 1 234 . 1 . 1 33 33 ALA HB3 H 1 1.474 0.001 . 1 . . . . A 32 ALA HB3 . 31050 1 235 . 1 . 1 34 34 ALA H H 1 7.489 0.001 . 1 . . . . A 33 ALA H . 31050 1 236 . 1 . 1 34 34 ALA HA H 1 4.206 0.000 . 1 . . . . A 33 ALA HA . 31050 1 237 . 1 . 1 34 34 ALA HB1 H 1 1.462 0.000 . 1 . . . . A 33 ALA HB1 . 31050 1 238 . 1 . 1 34 34 ALA HB2 H 1 1.462 0.000 . 1 . . . . A 33 ALA HB2 . 31050 1 239 . 1 . 1 34 34 ALA HB3 H 1 1.462 0.000 . 1 . . . . A 33 ALA HB3 . 31050 1 240 . 1 . 1 35 35 TYR H H 1 7.917 0.002 . 1 . . . . A 34 TYR H . 31050 1 241 . 1 . 1 35 35 TYR HA H 1 4.150 0.001 . 1 . . . . A 34 TYR HA . 31050 1 242 . 1 . 1 35 35 TYR HB2 H 1 3.074 0.001 . 2 . . . . A 34 TYR HB2 . 31050 1 243 . 1 . 1 35 35 TYR HB3 H 1 3.190 0.000 . 2 . . . . A 34 TYR HB3 . 31050 1 244 . 1 . 1 35 35 TYR HD1 H 1 7.185 0.000 . 1 . . . . A 34 TYR HD1 . 31050 1 245 . 1 . 1 35 35 TYR HD2 H 1 7.185 0.000 . 1 . . . . A 34 TYR HD2 . 31050 1 246 . 1 . 1 35 35 TYR HE1 H 1 6.775 0.000 . 1 . . . . A 34 TYR HE1 . 31050 1 247 . 1 . 1 35 35 TYR HE2 H 1 6.775 0.000 . 1 . . . . A 34 TYR HE2 . 31050 1 248 . 1 . 1 36 36 NH2 HN1 H 1 7.091 0.000 . 2 . . . . A 35 NH2 HN1 . 31050 1 249 . 1 . 1 36 36 NH2 HN2 H 1 7.145 0.000 . 2 . . . . A 35 NH2 HN2 . 31050 1 stop_ save_