data_19180 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 19180 _Entry.Title ; Trp-cage Circular Permutant ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2013-04-18 _Entry.Accession_date 2013-04-18 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _Entry.Details 'A circular permutant of the Trp-cage, with a 2 residue loop insertion (between previous N and C termini) and a 1 residue excision (of Gly15, to create new N and C termini).' _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Aimee Byrne . . . 19180 2 Niels Andersen . H. . 19180 3 Brandon Kier . L. . 19180 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID 1 'not applicable' 'not applicable' . 19180 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'circular permutant' . 19180 'de novo protein' . 19180 microprotein . 19180 miniprotein . 19180 Trp-cage . 19180 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 19180 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 126 19180 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2014-02-05 2013-04-18 update BMRB 'update entry citation' 19180 1 . . 2013-12-23 2013-04-18 original author 'original release' 19180 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 1L2Y . 19180 PDB 2JOF . 19180 PDB 2LDJ . 19180 PDB 2LL5 'Cyclo-TC1 Trp-cage' 19180 PDB 3UC7 . 19180 PDB 3UC8 . 19180 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 19180 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 24376912 _Citation.Full_citation . _Citation.Title 'Circular Permutation of the Trp-cage: Fold Rescue upon Addition of a Hydrophobic Staple.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'RSC Adv.' _Citation.Journal_name_full 'RSC advances' _Citation.Journal_volume 2013 _Citation.Journal_issue 43 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first . _Citation.Page_last . _Citation.Year 2013 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Aimee Byrne . . . 19180 1 2 Brandon Kier . L. . 19180 1 3 D. Williams . V. . 19180 1 4 Michele Scian . . . 19180 1 5 Niels Andersen . H. . 19180 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 19180 _Assembly.ID 1 _Assembly.Name 'Trp-cage Circular Permutant' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _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 'Trp-cage Circular Permutant' 1 $Trp-cage A . yes native no no . . . 19180 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Trp-cage _Entity.Sf_category entity _Entity.Sf_framecode Trp-cage _Entity.Entry_ID 19180 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name Trp-cage _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 ; RPPPSDXAAYAQWLADXGWA S ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer yes _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 21 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 2216.412 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-25 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no PDB 2M7C . "Circular Permutation Of The Trp-cage: Fold Rescue Upon Addition Of A Hydrophobic Staple" . . . . . 100.00 21 100.00 100.00 1.03e-02 . . . . 19180 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . ARG . 19180 1 2 . PRO . 19180 1 3 . PRO . 19180 1 4 . PRO . 19180 1 5 . SER . 19180 1 6 . ASP . 19180 1 7 . AIB . 19180 1 8 . ALA . 19180 1 9 . ALA . 19180 1 10 . TYR . 19180 1 11 . ALA . 19180 1 12 . GLN . 19180 1 13 . TRP . 19180 1 14 . LEU . 19180 1 15 . ALA . 19180 1 16 . ASP . 19180 1 17 . DAL . 19180 1 18 . GLY . 19180 1 19 . TRP . 19180 1 20 . ALA . 19180 1 21 . SER . 19180 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 . ARG 1 1 19180 1 . PRO 2 2 19180 1 . PRO 3 3 19180 1 . PRO 4 4 19180 1 . SER 5 5 19180 1 . ASP 6 6 19180 1 . AIB 7 7 19180 1 . ALA 8 8 19180 1 . ALA 9 9 19180 1 . TYR 10 10 19180 1 . ALA 11 11 19180 1 . GLN 12 12 19180 1 . TRP 13 13 19180 1 . LEU 14 14 19180 1 . ALA 15 15 19180 1 . ASP 16 16 19180 1 . DAL 17 17 19180 1 . GLY 18 18 19180 1 . TRP 19 19 19180 1 . ALA 20 20 19180 1 . SER 21 21 19180 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 19180 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Subvariant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $Trp-cage . . . . . . . . . . not applicable . . . . . . . . . . . . . . . . . . . . . 19180 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 19180 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $Trp-cage . 'obtained from a vendor' . . . . . . . . . . . . . . . . . . . . . . . . . . 'Incorporated into the peptide chain as per standard amino acids.' . . 19180 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_AIB _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_AIB _Chem_comp.Entry_ID 19180 _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.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 no _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 19180 AIB CC(C)(C(=O)O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 19180 AIB CC(C)(N)C(O)=O SMILES CACTVS 3.341 19180 AIB CC(C)(N)C(O)=O SMILES_CANONICAL CACTVS 3.341 19180 AIB FUOOLUPWFVMBKG-UHFFFAOYSA-N InChIKey InChI 1.03 19180 AIB InChI=1S/C4H9NO2/c1-4(2,5)3(6)7/h5H2,1-2H3,(H,6,7) InChI InChI 1.03 19180 AIB O=C(O)C(N)(C)C SMILES ACDLabs 10.04 19180 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 19180 AIB 2-methyl-L-alanine 'SYSTEMATIC NAME' ACDLabs 10.04 19180 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 . 19180 AIB CA CA CA CA . C . . N 0 . . . 1 no no . . . . 46.920 . 3.266 . -2.573 . -0.053 0.002 0.646 2 . 19180 AIB C C C C . C . . N 0 . . . 1 no no . . . . 45.865 . 2.301 . -3.116 . 0.144 -0.009 -0.847 3 . 19180 AIB O O O O1 . O . . N 0 . . . 1 no no . . . . 44.700 . 2.587 . -2.746 . 1.261 -0.025 -1.308 4 . 19180 AIB OXT OXT OXT O2 . O . . N 0 . . . 1 no yes . . . . 46.136 . 1.294 . -3.808 . -0.919 -0.003 -1.665 5 . 19180 AIB CB1 CB1 CB1 CB1 . C . . N 0 . . . 1 no no . . . . 47.457 . 4.132 . -3.656 . 1.126 0.715 1.311 6 . 19180 AIB CB2 CB2 CB2 CB2 . C . . N 0 . . . 1 no no . . . . 46.329 . 4.215 . -1.516 . -0.136 -1.435 1.161 7 . 19180 AIB H H H 1HN . H . . N 0 . . . 1 no no . . . . 48.768 . 3.105 . -1.601 . -1.199 1.649 0.612 8 . 19180 AIB H2 H2 H2 2HN . H . . N 0 . . . 1 no yes . . . . 48.457 . 1.787 . -2.620 . -2.030 0.272 0.430 9 . 19180 AIB HO2 HO2 HO2 HO2 . H . . N 0 . . . 1 no no . . . . 45.480 . 0.694 . -4.145 . -0.792 -0.010 -2.624 10 . 19180 AIB HB11 HB11 HB11 1HB1 . H . . N 0 . . . 0 no no . . . . 46.620 . 4.719 . -4.101 . 0.983 0.723 2.391 11 . 19180 AIB HB12 HB12 HB12 2HB1 . H . . N 0 . . . 0 no no . . . . 48.291 . 4.782 . -3.304 . 2.050 0.189 1.071 12 . 19180 AIB HB13 HB13 HB13 3HB1 . H . . N 0 . . . 0 no no . . . . 48.022 . 3.551 . -4.422 . 1.185 1.739 0.944 13 . 19180 AIB HB21 HB21 HB21 1HB2 . H . . N 0 . . . 0 no no . . . . 45.492 . 4.802 . -1.961 . 0.787 -1.961 0.921 14 . 19180 AIB HB22 HB22 HB22 2HB2 . H . . N 0 . . . 0 no no . . . . 46.015 . 3.672 . -0.593 . -0.279 -1.426 2.242 15 . 19180 AIB HB23 HB23 HB23 3HB2 . H . . N 0 . . . 0 no no . . . . 47.106 . 4.871 . -1.060 . -0.976 -1.943 0.687 16 . 19180 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 . 19180 AIB 2 . SING N H no N 2 . 19180 AIB 3 . SING N H2 no N 3 . 19180 AIB 4 . SING CA C no N 4 . 19180 AIB 5 . SING CA CB1 no N 5 . 19180 AIB 6 . SING CA CB2 no N 6 . 19180 AIB 7 . DOUB C O no N 7 . 19180 AIB 8 . SING C OXT no N 8 . 19180 AIB 9 . SING OXT HO2 no N 9 . 19180 AIB 10 . SING CB1 HB11 no N 10 . 19180 AIB 11 . SING CB1 HB12 no N 11 . 19180 AIB 12 . SING CB1 HB13 no N 12 . 19180 AIB 13 . SING CB2 HB21 no N 13 . 19180 AIB 14 . SING CB2 HB22 no N 14 . 19180 AIB 15 . SING CB2 HB23 no N 15 . 19180 AIB stop_ save_ save_chem_comp_DAL _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_DAL _Chem_comp.Entry_ID 19180 _Chem_comp.ID DAL _Chem_comp.Provenance PDB _Chem_comp.Name D-ALANINE _Chem_comp.Type 'D-PEPTIDE LINKING' _Chem_comp.BMRB_code DAL _Chem_comp.PDB_code DAL _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 DAL _Chem_comp.Number_atoms_all 13 _Chem_comp.Number_atoms_nh 6 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m1/s1 _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic no _Chem_comp.Aromatic no _Chem_comp.Formula 'C3 H7 N O2' _Chem_comp.Formula_weight 89.093 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _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(=O)O)N SMILES 'OpenEye OEToolkits' 1.5.0 19180 DAL C[C@H](C(=O)O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 19180 DAL C[C@@H](N)C(O)=O SMILES_CANONICAL CACTVS 3.341 19180 DAL C[CH](N)C(O)=O SMILES CACTVS 3.341 19180 DAL InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m1/s1 InChI InChI 1.03 19180 DAL O=C(O)C(N)C SMILES ACDLabs 10.04 19180 DAL QNAYBMKLOCPYGJ-UWTATZPHSA-N InChIKey InChI 1.03 19180 DAL stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID '(2R)-2-aminopropanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 19180 DAL D-alanine 'SYSTEMATIC NAME' ACDLabs 10.04 19180 DAL 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 . . . . 17.005 . 31.325 . 27.552 . -1.564 -0.992 0.101 1 . 19180 DAL CA CA CA CA . C . . R 0 . . . 1 no no . . . . 17.495 . 30.650 . 26.346 . -0.724 0.176 0.402 2 . 19180 DAL CB CB CB CB . C . . N 0 . . . 1 no no . . . . 16.859 . 31.287 . 25.124 . -1.205 1.374 -0.420 3 . 19180 DAL C C C C . C . . N 0 . . . 1 no no . . . . 17.165 . 29.151 . 26.377 . 0.709 -0.132 0.051 4 . 19180 DAL O O O O . O . . N 0 . . . 1 no no . . . . 16.244 . 28.758 . 27.139 . 1.001 -1.213 -0.403 5 . 19180 DAL OXT OXT OXT OXT . O . . N 0 . . . 1 no yes . . . . 17.840 . 28.394 . 25.631 . 1.660 0.795 0.243 6 . 19180 DAL H H H H . H . . N 0 . . . 1 no no . . . . 16.893 . 30.656 . 28.287 . -1.281 -1.723 0.736 7 . 19180 DAL H2 H2 H2 HN2 . H . . N 0 . . . 1 no yes . . . . 17.663 . 32.023 . 27.834 . -2.509 -0.741 0.351 8 . 19180 DAL HA HA HA HA . H . . N 0 . . . 1 no no . . . . 18.589 . 30.759 . 26.304 . -0.796 0.411 1.464 9 . 19180 DAL HB1 HB1 HB1 1HB . H . . N 0 . . . 1 no no . . . . 16.705 . 32.361 . 25.308 . -1.133 1.139 -1.481 10 . 19180 DAL HB2 HB2 HB2 2HB . H . . N 0 . . . 1 no no . . . . 17.521 . 31.155 . 24.255 . -2.241 1.597 -0.166 11 . 19180 DAL HB3 HB3 HB3 3HB . H . . N 0 . . . 1 no no . . . . 15.890 . 30.807 . 24.923 . -0.582 2.240 -0.197 12 . 19180 DAL HXT HXT HXT HXT . H . . N 0 . . . 1 no yes . . . . 17.544 . 27.498 . 25.738 . 2.580 0.598 0.018 13 . 19180 DAL 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 . 19180 DAL 2 . SING N H no N 2 . 19180 DAL 3 . SING N H2 no N 3 . 19180 DAL 4 . SING CA CB no N 4 . 19180 DAL 5 . SING CA C no N 5 . 19180 DAL 6 . SING CA HA no N 6 . 19180 DAL 7 . SING CB HB1 no N 7 . 19180 DAL 8 . SING CB HB2 no N 8 . 19180 DAL 9 . SING CB HB3 no N 9 . 19180 DAL 10 . DOUB C O no N 10 . 19180 DAL 11 . SING C OXT no N 11 . 19180 DAL 12 . SING OXT HXT no N 12 . 19180 DAL stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 19180 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _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 'sodium phosphate' 'natural abundance' . . . . . . 50 . . mM . . . . 19180 1 2 H2O 'natural abundance' . . . . . . 90 . . % . . . . 19180 1 3 D2O 'natural abundance' . . . . . . 10 . . % . . . . 19180 1 4 Trp-cage 'natural abundance' . . 1 $Trp-cage . . 1.5 . . mM . . . . 19180 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 19180 _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' 0.11 . M 19180 1 pH 7 . pH 19180 1 pressure 1 . atm 19180 1 temperature 280 . K 19180 1 stop_ save_ ############################ # Computer software used # ############################ save_CNS _Software.Sf_category software _Software.Sf_framecode CNS _Software.Entry_ID 19180 _Software.ID 1 _Software.Name CNS _Software.Version 1.2 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Brunger, Adams, Clore, Gros, Nilges and Read' . . 19180 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 19180 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 19180 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DMX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 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 19180 _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 spectrometer_1 Bruker DMX . 800 . . . 19180 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 19180 _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 NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19180 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 19180 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details 'natural abundance (unlabeled) - protons only. Complete, confident assignment of very small Trp-cage miniproteins requires only 1H.' loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 DSS 'methyl protons' . . . . ppm 0 internal direct 1 . . . . . . . . . 19180 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_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 19180 _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 $chemical_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 NOESY' . . . 19180 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 ARG HA H 1 4.509 0.01 . 1 . . . A 1 ARG HA . 19180 1 2 . 1 1 1 1 ARG HB2 H 1 1.979 0.01 . 1 . . . A 1 ARG HB2 . 19180 1 3 . 1 1 1 1 ARG HB3 H 1 1.821 0.01 . 1 . . . A 1 ARG HB3 . 19180 1 4 . 1 1 1 1 ARG HG2 H 1 1.936 0.01 . 1 . . . A 1 ARG HG2 . 19180 1 5 . 1 1 1 1 ARG HG3 H 1 1.645 0.01 . 1 . . . A 1 ARG HG3 . 19180 1 6 . 1 1 1 1 ARG HD2 H 1 3.173 0.01 . 2 . . . A 1 ARG HD2 . 19180 1 7 . 1 1 1 1 ARG HD3 H 1 3.173 0.01 . 2 . . . A 1 ARG HD3 . 19180 1 8 . 1 1 1 1 ARG HE H 1 7.421 0.01 . 1 . . . A 1 ARG HE . 19180 1 9 . 1 1 2 2 PRO HA H 1 4.006 0.01 . 1 . . . A 2 PRO HA . 19180 1 10 . 1 1 2 2 PRO HB2 H 1 1.724 0.01 . 1 . . . A 2 PRO HB2 . 19180 1 11 . 1 1 2 2 PRO HB3 H 1 2.422 0.01 . 1 . . . A 2 PRO HB3 . 19180 1 12 . 1 1 2 2 PRO HG2 H 1 2.101 0.01 . 1 . . . A 2 PRO HG2 . 19180 1 13 . 1 1 2 2 PRO HG3 H 1 2.007 0.01 . 1 . . . A 2 PRO HG3 . 19180 1 14 . 1 1 2 2 PRO HD2 H 1 3.526 0.01 . 1 . . . A 2 PRO HD2 . 19180 1 15 . 1 1 2 2 PRO HD3 H 1 3.811 0.01 . 1 . . . A 2 PRO HD3 . 19180 1 16 . 1 1 3 3 PRO HA H 1 2.262 0.01 . 1 . . . A 3 PRO HA . 19180 1 17 . 1 1 3 3 PRO HB2 H 1 1.115 0.01 . 1 . . . A 3 PRO HB2 . 19180 1 18 . 1 1 3 3 PRO HB3 H 1 -0.07 0.01 . 1 . . . A 3 PRO HB3 . 19180 1 19 . 1 1 3 3 PRO HG2 H 1 1.454 0.01 . 1 . . . A 3 PRO HG2 . 19180 1 20 . 1 1 3 3 PRO HG3 H 1 1.646 0.01 . 1 . . . A 3 PRO HG3 . 19180 1 21 . 1 1 3 3 PRO HD2 H 1 3.237 0.01 . 1 . . . A 3 PRO HD2 . 19180 1 22 . 1 1 3 3 PRO HD3 H 1 2.548 0.01 . 1 . . . A 3 PRO HD3 . 19180 1 23 . 1 1 4 4 PRO HA H 1 4.336 0.01 . 1 . . . A 4 PRO HA . 19180 1 24 . 1 1 4 4 PRO HB2 H 1 1.956 0.01 . 1 . . . A 4 PRO HB2 . 19180 1 25 . 1 1 4 4 PRO HB3 H 1 2.164 0.01 . 1 . . . A 4 PRO HB3 . 19180 1 26 . 1 1 4 4 PRO HG2 H 1 1.794 0.01 . 1 . . . A 4 PRO HG2 . 19180 1 27 . 1 1 4 4 PRO HG3 H 1 1.735 0.01 . 1 . . . A 4 PRO HG3 . 19180 1 28 . 1 1 4 4 PRO HD2 H 1 2.711 0.01 . 1 . . . A 4 PRO HD2 . 19180 1 29 . 1 1 4 4 PRO HD3 H 1 3.054 0.01 . 1 . . . A 4 PRO HD3 . 19180 1 30 . 1 1 5 5 SER H H 1 8.229 0.02 . 1 . . . A 5 SER H . 19180 1 31 . 1 1 5 5 SER HA H 1 4.189 0.01 . 1 . . . A 5 SER HA . 19180 1 32 . 1 1 5 5 SER HB2 H 1 3.837 0.01 . 1 . . . A 5 SER HB2 . 19180 1 33 . 1 1 5 5 SER HB3 H 1 3.764 0.01 . 1 . . . A 5 SER HB3 . 19180 1 34 . 1 1 6 6 ASP H H 1 7.852 0.02 . 1 . . . A 6 ASP H . 19180 1 35 . 1 1 6 6 ASP HA H 1 4.511 0.01 . 1 . . . A 6 ASP HA . 19180 1 36 . 1 1 6 6 ASP HB2 H 1 2.716 0.01 . 1 . . . A 6 ASP HB2 . 19180 1 37 . 1 1 6 6 ASP HB3 H 1 2.618 0.01 . 1 . . . A 6 ASP HB3 . 19180 1 38 . 1 1 7 7 AIB H H 1 8.769 0.02 . 1 . . . A 7 AIB H . 19180 1 39 . 1 1 8 8 ALA H H 1 8.338 0.02 . 1 . . . A 8 ALA H . 19180 1 40 . 1 1 8 8 ALA HA H 1 4.239 0.01 . 1 . . . A 8 ALA HA . 19180 1 41 . 1 1 8 8 ALA HB1 H 1 1.500 0.01 . 1 . . . A 8 ALA HB1 . 19180 1 42 . 1 1 8 8 ALA HB2 H 1 1.500 0.01 . 1 . . . A 8 ALA HB2 . 19180 1 43 . 1 1 8 8 ALA HB3 H 1 1.500 0.01 . 1 . . . A 8 ALA HB3 . 19180 1 44 . 1 1 9 9 ALA H H 1 8.272 0.01 . 1 . . . A 9 ALA H . 19180 1 45 . 1 1 9 9 ALA HA H 1 4.474 0.01 . 1 . . . A 9 ALA HA . 19180 1 46 . 1 1 9 9 ALA HB1 H 1 1.542 0.01 . 1 . . . A 9 ALA HB1 . 19180 1 47 . 1 1 9 9 ALA HB2 H 1 1.542 0.01 . 1 . . . A 9 ALA HB2 . 19180 1 48 . 1 1 9 9 ALA HB3 H 1 1.542 0.01 . 1 . . . A 9 ALA HB3 . 19180 1 49 . 1 1 10 10 TYR H H 1 8.545 0.02 . 1 . . . A 10 TYR H . 19180 1 50 . 1 1 10 10 TYR HA H 1 3.931 0.01 . 1 . . . A 10 TYR HA . 19180 1 51 . 1 1 10 10 TYR HB2 H 1 3.183 0.01 . 1 . . . A 10 TYR HB2 . 19180 1 52 . 1 1 10 10 TYR HB3 H 1 3.119 0.01 . 1 . . . A 10 TYR HB3 . 19180 1 53 . 1 1 10 10 TYR HD1 H 1 7.011 0.01 . 3 . . . A 10 TYR HD1 . 19180 1 54 . 1 1 10 10 TYR HD2 H 1 7.011 0.01 . 3 . . . A 10 TYR HD2 . 19180 1 55 . 1 1 10 10 TYR HE1 H 1 6.754 0.01 . 3 . . . A 10 TYR HE1 . 19180 1 56 . 1 1 10 10 TYR HE2 H 1 6.754 0.01 . 3 . . . A 10 TYR HE2 . 19180 1 57 . 1 1 11 11 ALA H H 1 8.417 0.02 . 1 . . . A 11 ALA H . 19180 1 58 . 1 1 11 11 ALA HA H 1 4.125 0.01 . 1 . . . A 11 ALA HA . 19180 1 59 . 1 1 11 11 ALA HB1 H 1 1.585 0.01 . 1 . . . A 11 ALA HB1 . 19180 1 60 . 1 1 11 11 ALA HB2 H 1 1.585 0.01 . 1 . . . A 11 ALA HB2 . 19180 1 61 . 1 1 11 11 ALA HB3 H 1 1.585 0.01 . 1 . . . A 11 ALA HB3 . 19180 1 62 . 1 1 12 12 GLN H H 1 8.164 0.02 . 1 . . . A 12 GLN H . 19180 1 63 . 1 1 12 12 GLN HA H 1 3.955 0.01 . 1 . . . A 12 GLN HA . 19180 1 64 . 1 1 12 12 GLN HB2 H 1 2.181 0.01 . 1 . . . A 12 GLN HB2 . 19180 1 65 . 1 1 12 12 GLN HB3 H 1 2.100 0.01 . 1 . . . A 12 GLN HB3 . 19180 1 66 . 1 1 12 12 GLN HG2 H 1 2.407 0.01 . 2 . . . A 12 GLN HG2 . 19180 1 67 . 1 1 12 12 GLN HG3 H 1 2.407 0.01 . 2 . . . A 12 GLN HG3 . 19180 1 68 . 1 1 12 12 GLN HE21 H 1 8.027 0.01 . 1 . . . A 12 GLN HE21 . 19180 1 69 . 1 1 12 12 GLN HE22 H 1 7.048 0.01 . 1 . . . A 12 GLN HE22 . 19180 1 70 . 1 1 13 13 TRP H H 1 7.964 0.02 . 1 . . . A 13 TRP H . 19180 1 71 . 1 1 13 13 TRP HA H 1 4.120 0.01 . 1 . . . A 13 TRP HA . 19180 1 72 . 1 1 13 13 TRP HB2 H 1 2.997 0.01 . 1 . . . A 13 TRP HB2 . 19180 1 73 . 1 1 13 13 TRP HB3 H 1 3.515 0.01 . 1 . . . A 13 TRP HB3 . 19180 1 74 . 1 1 13 13 TRP HD1 H 1 6.752 0.01 . 1 . . . A 13 TRP HD1 . 19180 1 75 . 1 1 13 13 TRP HE1 H 1 9.214 0.01 . 1 . . . A 13 TRP HE1 . 19180 1 76 . 1 1 13 13 TRP HE3 H 1 6.817 0.01 . 1 . . . A 13 TRP HE3 . 19180 1 77 . 1 1 13 13 TRP HZ2 H 1 6.093 0.01 . 1 . . . A 13 TRP HZ2 . 19180 1 78 . 1 1 13 13 TRP HZ3 H 1 6.876 0.01 . 1 . . . A 13 TRP HZ3 . 19180 1 79 . 1 1 13 13 TRP HH2 H 1 6.530 0.01 . 1 . . . A 13 TRP HH2 . 19180 1 80 . 1 1 14 14 LEU H H 1 8.458 0.02 . 1 . . . A 14 LEU H . 19180 1 81 . 1 1 14 14 LEU HA H 1 3.245 0.01 . 1 . . . A 14 LEU HA . 19180 1 82 . 1 1 14 14 LEU HB2 H 1 1.725 0.01 . 1 . . . A 14 LEU HB2 . 19180 1 83 . 1 1 14 14 LEU HB3 H 1 1.433 0.01 . 1 . . . A 14 LEU HB3 . 19180 1 84 . 1 1 14 14 LEU HG H 1 1.512 0.01 . 1 . . . A 14 LEU HG . 19180 1 85 . 1 1 14 14 LEU HD11 H 1 0.940 0.01 . 1 . . . A 14 LEU HD11 . 19180 1 86 . 1 1 14 14 LEU HD12 H 1 0.940 0.01 . 1 . . . A 14 LEU HD12 . 19180 1 87 . 1 1 14 14 LEU HD13 H 1 0.940 0.01 . 1 . . . A 14 LEU HD13 . 19180 1 88 . 1 1 14 14 LEU HD21 H 1 0.880 0.01 . 1 . . . A 14 LEU HD21 . 19180 1 89 . 1 1 14 14 LEU HD22 H 1 0.880 0.01 . 1 . . . A 14 LEU HD22 . 19180 1 90 . 1 1 14 14 LEU HD23 H 1 0.880 0.01 . 1 . . . A 14 LEU HD23 . 19180 1 91 . 1 1 15 15 ALA H H 1 7.924 0.02 . 1 . . . A 15 ALA H . 19180 1 92 . 1 1 15 15 ALA HA H 1 3.991 0.01 . 1 . . . A 15 ALA HA . 19180 1 93 . 1 1 15 15 ALA HB1 H 1 1.466 0.01 . 1 . . . A 15 ALA HB1 . 19180 1 94 . 1 1 15 15 ALA HB2 H 1 1.466 0.01 . 1 . . . A 15 ALA HB2 . 19180 1 95 . 1 1 15 15 ALA HB3 H 1 1.466 0.01 . 1 . . . A 15 ALA HB3 . 19180 1 96 . 1 1 16 16 ASP H H 1 8.099 0.02 . 1 . . . A 16 ASP H . 19180 1 97 . 1 1 16 16 ASP HA H 1 4.454 0.01 . 1 . . . A 16 ASP HA . 19180 1 98 . 1 1 16 16 ASP HB2 H 1 2.711 0.01 . 1 . . . A 16 ASP HB2 . 19180 1 99 . 1 1 16 16 ASP HB3 H 1 2.801 0.01 . 1 . . . A 16 ASP HB3 . 19180 1 100 . 1 1 17 17 DAL H H 1 7.290 0.02 . 1 . . . A 17 DAL H . 19180 1 101 . 1 1 17 17 DAL HA H 1 4.328 0.01 . 1 . . . A 17 DAL HA . 19180 1 102 . 1 1 17 17 DAL HB1 H 1 1.225 0.01 . 1 . . . A 17 DAL HB1 . 19180 1 103 . 1 1 17 17 DAL HB2 H 1 1.225 0.01 . 1 . . . A 17 DAL HB2 . 19180 1 104 . 1 1 17 17 DAL HB3 H 1 1.225 0.01 . 1 . . . A 17 DAL HB3 . 19180 1 105 . 1 1 18 18 GLY H H 1 8.187 0.01 . 1 . . . A 18 GLY H . 19180 1 106 . 1 1 18 18 GLY HA2 H 1 2.807 0.01 . 1 . . . A 18 GLY HA2 . 19180 1 107 . 1 1 18 18 GLY HA3 H 1 0.645 0.01 . 1 . . . A 18 GLY HA3 . 19180 1 108 . 1 1 19 19 TRP H H 1 8.767 0.02 . 1 . . . A 19 TRP H . 19180 1 109 . 1 1 19 19 TRP HA H 1 4.627 0.01 . 1 . . . A 19 TRP HA . 19180 1 110 . 1 1 19 19 TRP HB2 H 1 3.517 0.01 . 1 . . . A 19 TRP HB2 . 19180 1 111 . 1 1 19 19 TRP HB3 H 1 3.166 0.01 . 1 . . . A 19 TRP HB3 . 19180 1 112 . 1 1 19 19 TRP HD1 H 1 7.571 0.01 . 1 . . . A 19 TRP HD1 . 19180 1 113 . 1 1 19 19 TRP HE1 H 1 10.53 0.01 . 1 . . . A 19 TRP HE1 . 19180 1 114 . 1 1 19 19 TRP HE3 H 1 7.849 0.01 . 1 . . . A 19 TRP HE3 . 19180 1 115 . 1 1 19 19 TRP HZ2 H 1 7.584 0.01 . 1 . . . A 19 TRP HZ2 . 19180 1 116 . 1 1 19 19 TRP HZ3 H 1 7.243 0.01 . 1 . . . A 19 TRP HZ3 . 19180 1 117 . 1 1 19 19 TRP HH2 H 1 7.345 0.01 . 1 . . . A 19 TRP HH2 . 19180 1 118 . 1 1 20 20 ALA H H 1 7.851 0.02 . 1 . . . A 20 ALA H . 19180 1 119 . 1 1 20 20 ALA HA H 1 4.498 0.01 . 1 . . . A 20 ALA HA . 19180 1 120 . 1 1 20 20 ALA HB1 H 1 1.406 0.01 . 1 . . . A 20 ALA HB1 . 19180 1 121 . 1 1 20 20 ALA HB2 H 1 1.406 0.01 . 1 . . . A 20 ALA HB2 . 19180 1 122 . 1 1 20 20 ALA HB3 H 1 1.406 0.01 . 1 . . . A 20 ALA HB3 . 19180 1 123 . 1 1 21 21 SER H H 1 7.580 0.02 . 1 . . . A 21 SER H . 19180 1 124 . 1 1 21 21 SER HA H 1 4.047 0.01 . 1 . . . A 21 SER HA . 19180 1 125 . 1 1 21 21 SER HB2 H 1 3.469 0.01 . 2 . . . A 21 SER HB2 . 19180 1 126 . 1 1 21 21 SER HB3 H 1 3.861 0.01 . 2 . . . A 21 SER HB3 . 19180 1 stop_ save_