data_30142 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 30142 _Entry.Title ; NMR Solution Structure of Designed Peptide NC_EEH_D1 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2016-07-19 _Entry.Accession_date 2016-07-19 _Entry.Last_release_date 2016-09-16 _Entry.Original_release_date 2016-09-16 _Entry.Origination author _Entry.NMR_STAR_version 3.1.2.6 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _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 P. Harvey P. J. . . 30142 2 D. Craik D. J. . . 30142 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'de novo protein' . 30142 'designed peptide' . 30142 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 30142 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 73 30142 '15N chemical shifts' 21 30142 '1H chemical shifts' 166 30142 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 . . 2017-02-22 2016-07-19 update BMRB 'update entry citation' 30142 1 . . 2016-09-16 2016-07-19 original author 'original release' 30142 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 30138 'Designed Peptide NC_HEE_D1' 30142 BMRB 30140 'Designed Peptide NC_EHE_D1' 30142 BMRB 30141 'Designed Peptide NC_EEH_D2' 30142 BMRB 30143 'Designed Peptide NC_cHH_D1' 30142 BMRB 30144 'Designed Peptide NC_cHh_DL_D1' 30142 BMRB 30145 'Designed Peptide NC_cHHH_D1' 30142 BMRB 30146 'Designed Peptide NC_cEE_D1' 30142 PDB 5KWX 'BMRB Entry Tracking System' 30142 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 30142 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI 10.1038/nature19791 _Citation.PubMed_ID 27626386 _Citation.Full_citation . _Citation.Title ; Accurate de novo design of hyperstable constrained peptides. ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Nature _Citation.Journal_name_full . _Citation.Journal_volume 538 _Citation.Journal_issue 7625 _Citation.Journal_ASTM NATUAS _Citation.Journal_ISSN 1476-4687 _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 329 _Citation.Page_last 335 _Citation.Year 2016 _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 G. Bhardwaj G. . . . 30142 1 2 V. Mulligan V. K. . . 30142 1 3 C. Bahl C. D. . . 30142 1 4 J. Gilmore J. M. . . 30142 1 5 P. Harvey P. J. . . 30142 1 6 O. Cheneval O. . . . 30142 1 7 G. Buchko G. W. . . 30142 1 8 S. Pulavarti S. V. . . 30142 1 9 Q. Kaas Q. . . . 30142 1 10 A. Eletsky A. . . . 30142 1 11 P. Huang P. S. . . 30142 1 12 W. Johnsen W. A. . . 30142 1 13 P. Greisen P. J. . . 30142 1 14 G. Rocklin G. J. . . 30142 1 15 Y. Song Y. . . . 30142 1 16 T. Linsky T. W. . . 30142 1 17 A. Watkins A. . . . 30142 1 18 S. Rettie S. A. . . 30142 1 19 X. Xu X. . . . 30142 1 20 L. Carter L. P. . . 30142 1 21 R. Bonneau R. . . . 30142 1 22 J. Olson J. M. . . 30142 1 23 E. Coutsias E. . . . 30142 1 24 C. Correnti C. E. . . 30142 1 25 T. Szyperski T. . . . 30142 1 26 D. Craik D. J. . . 30142 1 27 D. Baker D. . . . 30142 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 30142 _Assembly.ID 1 _Assembly.Name 'Designed peptide NC_EEH_D1' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 entity_1 1 $entity_1 A A yes . . . . . . 30142 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 30142 _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 ; CSYTCXPQTYTFPTCEEAKK MKKRC ; _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 25 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method syn _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 2949.488 _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 . CYS . 30142 1 2 . SER . 30142 1 3 . TYR . 30142 1 4 . THR . 30142 1 5 . CYS . 30142 1 6 . DPR . 30142 1 7 . PRO . 30142 1 8 . GLN . 30142 1 9 . THR . 30142 1 10 . TYR . 30142 1 11 . THR . 30142 1 12 . PHE . 30142 1 13 . PRO . 30142 1 14 . THR . 30142 1 15 . CYS . 30142 1 16 . GLU . 30142 1 17 . GLU . 30142 1 18 . ALA . 30142 1 19 . LYS . 30142 1 20 . LYS . 30142 1 21 . MET . 30142 1 22 . LYS . 30142 1 23 . LYS . 30142 1 24 . ARG . 30142 1 25 . CYS . 30142 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 . CYS 1 1 30142 1 . SER 2 2 30142 1 . TYR 3 3 30142 1 . THR 4 4 30142 1 . CYS 5 5 30142 1 . DPR 6 6 30142 1 . PRO 7 7 30142 1 . GLN 8 8 30142 1 . THR 9 9 30142 1 . TYR 10 10 30142 1 . THR 11 11 30142 1 . PHE 12 12 30142 1 . PRO 13 13 30142 1 . THR 14 14 30142 1 . CYS 15 15 30142 1 . GLU 16 16 30142 1 . GLU 17 17 30142 1 . ALA 18 18 30142 1 . LYS 19 19 30142 1 . LYS 20 20 30142 1 . MET 21 21 30142 1 . LYS 22 22 30142 1 . LYS 23 23 30142 1 . ARG 24 24 30142 1 . CYS 25 25 30142 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 30142 _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 . 32630 'no natural source' . 'synthetic construct' . . . . . . . . . . . . . . . . . . . . 30142 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 30142 _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' . . . . . . . . . . . . . . . . 30142 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_DPR _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_DPR _Chem_comp.Entry_ID 30142 _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 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 P _Chem_comp.Three_letter_code DPR _Chem_comp.Number_atoms_all 17 _Chem_comp.Number_atoms_nh 8 _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 . _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 30142 DPR C1C[C@@H](NC1)C(=O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.0 30142 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 30142 DPR O=C(O)C1NCCC1 SMILES ACDLabs 12.01 30142 DPR OC(=O)[C@H]1CCCN1 SMILES_CANONICAL CACTVS 3.370 30142 DPR OC(=O)[CH]1CCCN1 SMILES CACTVS 3.370 30142 DPR ONIBWKKTOPOVIA-SCSAIBSYSA-N InChIKey InChI 1.03 30142 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 30142 DPR D-proline 'SYSTEMATIC NAME' ACDLabs 12.01 30142 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 no no . . . . -4.206 . 7.451 . -17.843 . 0.814 0.974 0.670 1 . 30142 DPR CA CA CA CA . C . . R 0 . . . 1 no no . . . . -3.893 . 8.671 . -18.566 . -0.014 -0.244 0.598 2 . 30142 DPR CB CB CB CB . C . . N 0 . . . 1 no no . . . . -5.242 . 9.255 . -18.952 . 0.728 -1.247 -0.310 3 . 30142 DPR CG CG CG CG . C . . N 0 . . . 1 no no . . . . -6.239 . 8.113 . -18.840 . 2.199 -0.759 -0.242 4 . 30142 DPR CD CD CD CD . C . . N 0 . . . 1 no no . . . . -5.571 . 6.986 . -18.070 . 2.016 0.777 -0.168 5 . 30142 DPR C C C C . C . . N 0 . . . 1 no no . . . . -2.999 . 8.379 . -19.774 . -1.360 0.086 0.006 6 . 30142 DPR O O O O . O . . N 0 . . . 1 no no . . . . -3.431 . 7.734 . -20.727 . -1.509 1.105 -0.626 7 . 30142 DPR OXT OXT OXT OXT . O . . N 0 . . . 1 no yes . . . . . . . . . . -2.393 -0.753 0.180 8 . 30142 DPR H H H HT1 . H . . N 0 . . . 1 no yes . . . . -3.576 . 6.736 . -18.147 . 0.293 1.784 0.370 9 . 30142 DPR HA HA HA HA . H . . N 0 . . . 1 no no . . . . -3.318 . 9.388 . -17.962 . -0.138 -0.667 1.595 10 . 30142 DPR HB2 HB2 HB2 HB1 . H . . N 0 . . . 1 no no . . . . -5.517 . 10.078 . -18.276 . 0.639 -2.260 0.083 11 . 30142 DPR HB3 HB3 HB3 HB2 . H . . N 0 . . . 1 no no . . . . -5.215 . 9.648 . -19.979 . 0.351 -1.194 -1.331 12 . 30142 DPR HG2 HG2 HG2 HG1 . H . . N 0 . . . 1 no no . . . . -7.140 . 8.451 . -18.307 . 2.695 -1.137 0.653 13 . 30142 DPR HG3 HG3 HG3 HG2 . H . . N 0 . . . 1 no no . . . . -6.527 . 7.765 . -19.843 . 2.747 -1.045 -1.140 14 . 30142 DPR HD2 HD2 HD2 HD1 . H . . N 0 . . . 1 no no . . . . -5.580 . 6.051 . -18.650 . 1.855 1.188 -1.165 15 . 30142 DPR HD3 HD3 HD3 HD2 . H . . N 0 . . . 1 no no . . . . -6.088 . 6.796 . -17.118 . 2.885 1.241 0.299 16 . 30142 DPR HXT HXT HXT HXT . H . . N 0 . . . 1 no yes . . . . . . . . . . -3.237 -0.500 -0.219 17 . 30142 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 no N 1 . 30142 DPR 2 . SING N CD no N 2 . 30142 DPR 3 . SING N H no N 3 . 30142 DPR 4 . SING CA CB no N 4 . 30142 DPR 5 . SING CA C no N 5 . 30142 DPR 6 . SING CA HA no N 6 . 30142 DPR 7 . SING CB CG no N 7 . 30142 DPR 8 . SING CB HB2 no N 8 . 30142 DPR 9 . SING CB HB3 no N 9 . 30142 DPR 10 . SING CG CD no N 10 . 30142 DPR 11 . SING CG HG2 no N 11 . 30142 DPR 12 . SING CG HG3 no N 12 . 30142 DPR 13 . SING CD HD2 no N 13 . 30142 DPR 14 . SING CD HD3 no N 14 . 30142 DPR 15 . DOUB C O no N 15 . 30142 DPR 16 . SING C OXT no N 16 . 30142 DPR 17 . SING OXT HXT no N 17 . 30142 DPR stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 30142 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details '1.0 mg/mL design peptide NC_EEH_D1, 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 'design peptide NC_EEH_D1' 'natural abundance' . . 1 $entity_1 . . 1.0 . . mg/mL . . . . 30142 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 30142 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details '1.0 mg/mL design peptide NC_EEH_D1, 100% D2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '100% 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 'design peptide NC_EEH_D1' 'natural abundance' . . 1 $entity_1 . . 1.0 . . mg/mL . . . . 30142 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 30142 _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 pH 3.0 0.1 pH 30142 1 pressure 1 . . 30142 1 temperature 298 0.1 K 30142 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 30142 _Software.ID 1 _Software.Name CNS _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Brunger, Adams, Clore, Gros, Nilges and Read' . . 30142 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 30142 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 30142 _Software.ID 2 _Software.Name CYANA _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 30142 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure calculation' 30142 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 30142 _Software.ID 3 _Software.Name CcpNMR _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN . . 30142 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 30142 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 30142 _Software.ID 4 _Software.Name TOPSPIN _Software.Version 2.1 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 30142 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 30142 4 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 30142 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 30142 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 NMR_spectrometer_1 Bruker Avance . 600 . . . 30142 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 30142 _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 TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30142 1 2 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30142 1 3 '2D 1H-1H NOESY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30142 1 4 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30142 1 5 '2D 1H-13C HSQC' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30142 1 6 '2D ECOSY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30142 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 30142 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.000 internal indirect 0.25144953 . . . . . 30142 1 H 1 DSS 'methyl protons' . . . . ppm 0.000 internal direct 1.0 . . . . . 30142 1 N 15 DSS 'methyl protons' . . . . ppm 0.000 internal indirect 0.10132912 . . . . . 30142 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 30142 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err 0.01 _Assigned_chem_shift_list.Chem_shift_13C_err 0.1 _Assigned_chem_shift_list.Chem_shift_15N_err 0.1 _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' . . . 30142 1 2 '2D 1H-1H NOESY' . . . 30142 1 3 '2D 1H-1H NOESY' . . . 30142 1 4 '2D 1H-15N HSQC' . . . 30142 1 5 '2D 1H-13C HSQC' . . . 30142 1 6 '2D ECOSY' . . . 30142 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 CYS HA H 1 4.387 0.001 . 1 . . . A 1 CYS HA . 30142 1 2 . 1 1 1 1 CYS HB2 H 1 3.013 0.009 . 2 . . . A 1 CYS HB2 . 30142 1 3 . 1 1 1 1 CYS HB3 H 1 3.467 0.008 . 2 . . . A 1 CYS HB3 . 30142 1 4 . 1 1 1 1 CYS CA C 13 57.051 0.000 . 1 . . . A 1 CYS CA . 30142 1 5 . 1 1 1 1 CYS CB C 13 45.821 0.010 . 1 . . . A 1 CYS CB . 30142 1 6 . 1 1 2 2 SER H H 1 9.204 0.003 . 1 . . . A 2 SER H . 30142 1 7 . 1 1 2 2 SER HA H 1 5.705 0.002 . 1 . . . A 2 SER HA . 30142 1 8 . 1 1 2 2 SER HB2 H 1 3.697 0.006 . 2 . . . A 2 SER HB2 . 30142 1 9 . 1 1 2 2 SER HB3 H 1 3.770 0.005 . 2 . . . A 2 SER HB3 . 30142 1 10 . 1 1 2 2 SER CA C 13 57.579 0.000 . 1 . . . A 2 SER CA . 30142 1 11 . 1 1 2 2 SER CB C 13 66.129 0.006 . 1 . . . A 2 SER CB . 30142 1 12 . 1 1 2 2 SER N N 15 122.444 0.000 . 1 . . . A 2 SER N . 30142 1 13 . 1 1 3 3 TYR H H 1 8.931 0.001 . 1 . . . A 3 TYR H . 30142 1 14 . 1 1 3 3 TYR HA H 1 4.973 0.002 . 1 . . . A 3 TYR HA . 30142 1 15 . 1 1 3 3 TYR HB2 H 1 3.106 0.001 . 1 . . . A 3 TYR HB2 . 30142 1 16 . 1 1 3 3 TYR HB3 H 1 3.106 0.001 . 1 . . . A 3 TYR HB3 . 30142 1 17 . 1 1 3 3 TYR HD1 H 1 6.974 0.002 . 3 . . . A 3 TYR HD1 . 30142 1 18 . 1 1 3 3 TYR HD2 H 1 6.974 0.002 . 3 . . . A 3 TYR HD2 . 30142 1 19 . 1 1 3 3 TYR HE1 H 1 6.704 0.003 . 3 . . . A 3 TYR HE1 . 30142 1 20 . 1 1 3 3 TYR HE2 H 1 6.704 0.003 . 3 . . . A 3 TYR HE2 . 30142 1 21 . 1 1 3 3 TYR CA C 13 57.048 0.000 . 1 . . . A 3 TYR CA . 30142 1 22 . 1 1 3 3 TYR CB C 13 41.363 0.000 . 1 . . . A 3 TYR CB . 30142 1 23 . 1 1 3 3 TYR N N 15 120.544 0.000 . 1 . . . A 3 TYR N . 30142 1 24 . 1 1 4 4 THR H H 1 8.567 0.001 . 1 . . . A 4 THR H . 30142 1 25 . 1 1 4 4 THR HA H 1 5.048 0.002 . 1 . . . A 4 THR HA . 30142 1 26 . 1 1 4 4 THR HB H 1 4.004 0.002 . 1 . . . A 4 THR HB . 30142 1 27 . 1 1 4 4 THR HG21 H 1 1.147 0.002 . 1 . . . A 4 THR HG21 . 30142 1 28 . 1 1 4 4 THR HG22 H 1 1.147 0.002 . 1 . . . A 4 THR HG22 . 30142 1 29 . 1 1 4 4 THR HG23 H 1 1.147 0.002 . 1 . . . A 4 THR HG23 . 30142 1 30 . 1 1 4 4 THR CA C 13 61.107 0.000 . 1 . . . A 4 THR CA . 30142 1 31 . 1 1 4 4 THR CB C 13 71.096 0.000 . 1 . . . A 4 THR CB . 30142 1 32 . 1 1 4 4 THR CG2 C 13 22.017 0.000 . 1 . . . A 4 THR CG2 . 30142 1 33 . 1 1 4 4 THR N N 15 117.104 0.000 . 1 . . . A 4 THR N . 30142 1 34 . 1 1 5 5 CYS H H 1 8.959 0.003 . 1 . . . A 5 CYS H . 30142 1 35 . 1 1 5 5 CYS HA H 1 5.324 0.002 . 1 . . . A 5 CYS HA . 30142 1 36 . 1 1 5 5 CYS HB2 H 1 3.007 0.006 . 2 . . . A 5 CYS HB2 . 30142 1 37 . 1 1 5 5 CYS HB3 H 1 3.352 0.004 . 2 . . . A 5 CYS HB3 . 30142 1 38 . 1 1 5 5 CYS CA C 13 51.875 0.000 . 1 . . . A 5 CYS CA . 30142 1 39 . 1 1 5 5 CYS CB C 13 41.739 0.007 . 1 . . . A 5 CYS CB . 30142 1 40 . 1 1 5 5 CYS N N 15 123.757 0.000 . 1 . . . A 5 CYS N . 30142 1 41 . 1 1 6 6 DPR CA C 13 57.943 0.000 . 1 . . . A 6 DPR CA . 30142 1 42 . 1 1 6 6 DPR CB C 13 30.513 0.000 . 1 . . . A 6 DPR CB . 30142 1 43 . 1 1 6 6 DPR CD C 13 51.081 0.001 . 1 . . . A 6 DPR CD . 30142 1 44 . 1 1 6 6 DPR CG C 13 27.800 0.023 . 1 . . . A 6 DPR CG . 30142 1 45 . 1 1 6 6 DPR HA H 1 3.943 0.002 . 1 . . . A 6 DPR HA . 30142 1 46 . 1 1 6 6 DPR HB2 H 1 2.321 0.002 . 2 . . . A 6 DPR HB2 . 30142 1 47 . 1 1 6 6 DPR HB3 H 1 1.936 0.011 . 2 . . . A 6 DPR HB3 . 30142 1 48 . 1 1 6 6 DPR HD2 H 1 3.942 0.002 . 2 . . . A 6 DPR HD2 . 30142 1 49 . 1 1 6 6 DPR HD3 H 1 3.642 0.002 . 2 . . . A 6 DPR HD3 . 30142 1 50 . 1 1 6 6 DPR HG2 H 1 2.174 0.006 . 2 . . . A 6 DPR HG2 . 30142 1 51 . 1 1 6 6 DPR HG3 H 1 2.040 0.017 . 2 . . . A 6 DPR HG3 . 30142 1 52 . 1 1 7 7 PRO HA H 1 4.494 0.002 . 1 . . . A 7 PRO HA . 30142 1 53 . 1 1 7 7 PRO HB2 H 1 2.104 0.006 . 2 . . . A 7 PRO HB2 . 30142 1 54 . 1 1 7 7 PRO HB3 H 1 2.240 0.003 . 2 . . . A 7 PRO HB3 . 30142 1 55 . 1 1 7 7 PRO HG2 H 1 1.944 0.001 . 2 . . . A 7 PRO HG2 . 30142 1 56 . 1 1 7 7 PRO HG3 H 1 2.087 0.011 . 2 . . . A 7 PRO HG3 . 30142 1 57 . 1 1 7 7 PRO HD2 H 1 3.755 0.005 . 2 . . . A 7 PRO HD2 . 30142 1 58 . 1 1 7 7 PRO HD3 H 1 4.012 0.001 . 2 . . . A 7 PRO HD3 . 30142 1 59 . 1 1 7 7 PRO CA C 13 63.590 0.000 . 1 . . . A 7 PRO CA . 30142 1 60 . 1 1 7 7 PRO CB C 13 32.317 0.004 . 1 . . . A 7 PRO CB . 30142 1 61 . 1 1 7 7 PRO CG C 13 26.438 0.003 . 1 . . . A 7 PRO CG . 30142 1 62 . 1 1 7 7 PRO CD C 13 50.506 0.012 . 1 . . . A 7 PRO CD . 30142 1 63 . 1 1 8 8 GLN H H 1 7.639 0.004 . 1 . . . A 8 GLN H . 30142 1 64 . 1 1 8 8 GLN HA H 1 4.448 0.004 . 1 . . . A 8 GLN HA . 30142 1 65 . 1 1 8 8 GLN HB2 H 1 1.752 0.010 . 2 . . . A 8 GLN HB2 . 30142 1 66 . 1 1 8 8 GLN HB3 H 1 1.949 0.004 . 2 . . . A 8 GLN HB3 . 30142 1 67 . 1 1 8 8 GLN HG2 H 1 2.067 0.002 . 2 . . . A 8 GLN HG2 . 30142 1 68 . 1 1 8 8 GLN HG3 H 1 2.128 0.002 . 2 . . . A 8 GLN HG3 . 30142 1 69 . 1 1 8 8 GLN CA C 13 55.004 0.000 . 1 . . . A 8 GLN CA . 30142 1 70 . 1 1 8 8 GLN CG C 13 33.807 0.010 . 1 . . . A 8 GLN CG . 30142 1 71 . 1 1 8 8 GLN N N 15 120.191 0.000 . 1 . . . A 8 GLN N . 30142 1 72 . 1 1 9 9 THR H H 1 8.315 0.002 . 1 . . . A 9 THR H . 30142 1 73 . 1 1 9 9 THR HA H 1 4.655 0.003 . 1 . . . A 9 THR HA . 30142 1 74 . 1 1 9 9 THR HB H 1 3.745 0.005 . 1 . . . A 9 THR HB . 30142 1 75 . 1 1 9 9 THR HG21 H 1 0.988 0.002 . 1 . . . A 9 THR HG21 . 30142 1 76 . 1 1 9 9 THR HG22 H 1 0.988 0.002 . 1 . . . A 9 THR HG22 . 30142 1 77 . 1 1 9 9 THR HG23 H 1 0.988 0.002 . 1 . . . A 9 THR HG23 . 30142 1 78 . 1 1 9 9 THR CA C 13 61.987 0.000 . 1 . . . A 9 THR CA . 30142 1 79 . 1 1 9 9 THR CB C 13 70.207 0.000 . 1 . . . A 9 THR CB . 30142 1 80 . 1 1 9 9 THR CG2 C 13 21.255 0.000 . 1 . . . A 9 THR CG2 . 30142 1 81 . 1 1 9 9 THR N N 15 119.726 0.000 . 1 . . . A 9 THR N . 30142 1 82 . 1 1 10 10 TYR H H 1 8.944 0.002 . 1 . . . A 10 TYR H . 30142 1 83 . 1 1 10 10 TYR HA H 1 4.539 0.004 . 1 . . . A 10 TYR HA . 30142 1 84 . 1 1 10 10 TYR HB2 H 1 2.189 0.001 . 2 . . . A 10 TYR HB2 . 30142 1 85 . 1 1 10 10 TYR HB3 H 1 2.721 0.002 . 2 . . . A 10 TYR HB3 . 30142 1 86 . 1 1 10 10 TYR HD1 H 1 6.952 0.006 . 3 . . . A 10 TYR HD1 . 30142 1 87 . 1 1 10 10 TYR HD2 H 1 6.952 0.006 . 3 . . . A 10 TYR HD2 . 30142 1 88 . 1 1 10 10 TYR HE1 H 1 6.711 0.005 . 3 . . . A 10 TYR HE1 . 30142 1 89 . 1 1 10 10 TYR HE2 H 1 6.711 0.005 . 3 . . . A 10 TYR HE2 . 30142 1 90 . 1 1 10 10 TYR CA C 13 56.729 0.000 . 1 . . . A 10 TYR CA . 30142 1 91 . 1 1 10 10 TYR CB C 13 40.943 0.017 . 1 . . . A 10 TYR CB . 30142 1 92 . 1 1 10 10 TYR N N 15 127.171 0.000 . 1 . . . A 10 TYR N . 30142 1 93 . 1 1 11 11 THR H H 1 8.212 0.001 . 1 . . . A 11 THR H . 30142 1 94 . 1 1 11 11 THR HA H 1 4.880 0.006 . 1 . . . A 11 THR HA . 30142 1 95 . 1 1 11 11 THR HB H 1 3.807 0.005 . 1 . . . A 11 THR HB . 30142 1 96 . 1 1 11 11 THR HG21 H 1 1.041 0.002 . 1 . . . A 11 THR HG21 . 30142 1 97 . 1 1 11 11 THR HG22 H 1 1.041 0.002 . 1 . . . A 11 THR HG22 . 30142 1 98 . 1 1 11 11 THR HG23 H 1 1.041 0.002 . 1 . . . A 11 THR HG23 . 30142 1 99 . 1 1 11 11 THR CA C 13 61.102 0.000 . 1 . . . A 11 THR CA . 30142 1 100 . 1 1 11 11 THR CB C 13 70.622 0.000 . 1 . . . A 11 THR CB . 30142 1 101 . 1 1 11 11 THR CG2 C 13 21.322 0.000 . 1 . . . A 11 THR CG2 . 30142 1 102 . 1 1 11 11 THR N N 15 116.230 0.000 . 1 . . . A 11 THR N . 30142 1 103 . 1 1 12 12 PHE H H 1 8.631 0.003 . 1 . . . A 12 PHE H . 30142 1 104 . 1 1 12 12 PHE HA H 1 5.031 0.003 . 1 . . . A 12 PHE HA . 30142 1 105 . 1 1 12 12 PHE HB2 H 1 2.716 0.003 . 2 . . . A 12 PHE HB2 . 30142 1 106 . 1 1 12 12 PHE HB3 H 1 3.287 0.006 . 2 . . . A 12 PHE HB3 . 30142 1 107 . 1 1 12 12 PHE HD1 H 1 7.232 0.006 . 3 . . . A 12 PHE HD1 . 30142 1 108 . 1 1 12 12 PHE HD2 H 1 7.232 0.006 . 3 . . . A 12 PHE HD2 . 30142 1 109 . 1 1 12 12 PHE HE1 H 1 7.304 0.002 . 3 . . . A 12 PHE HE1 . 30142 1 110 . 1 1 12 12 PHE HE2 H 1 7.304 0.002 . 3 . . . A 12 PHE HE2 . 30142 1 111 . 1 1 12 12 PHE CA C 13 55.419 0.000 . 1 . . . A 12 PHE CA . 30142 1 112 . 1 1 12 12 PHE CB C 13 42.487 0.005 . 1 . . . A 12 PHE CB . 30142 1 113 . 1 1 12 12 PHE N N 15 122.624 0.000 . 1 . . . A 12 PHE N . 30142 1 114 . 1 1 13 13 PRO HA H 1 4.390 0.003 . 1 . . . A 13 PRO HA . 30142 1 115 . 1 1 13 13 PRO HB2 H 1 2.164 0.001 . 2 . . . A 13 PRO HB2 . 30142 1 116 . 1 1 13 13 PRO HB3 H 1 2.502 0.003 . 2 . . . A 13 PRO HB3 . 30142 1 117 . 1 1 13 13 PRO HG2 H 1 2.271 0.005 . 2 . . . A 13 PRO HG2 . 30142 1 118 . 1 1 13 13 PRO HG3 H 1 2.264 0.000 . 2 . . . A 13 PRO HG3 . 30142 1 119 . 1 1 13 13 PRO HD2 H 1 4.021 0.003 . 1 . . . A 13 PRO HD2 . 30142 1 120 . 1 1 13 13 PRO HD3 H 1 4.021 0.003 . 1 . . . A 13 PRO HD3 . 30142 1 121 . 1 1 13 13 PRO CA C 13 65.489 0.000 . 1 . . . A 13 PRO CA . 30142 1 122 . 1 1 13 13 PRO CB C 13 32.367 0.018 . 1 . . . A 13 PRO CB . 30142 1 123 . 1 1 13 13 PRO CG C 13 27.862 0.000 . 1 . . . A 13 PRO CG . 30142 1 124 . 1 1 13 13 PRO CD C 13 50.881 0.000 . 1 . . . A 13 PRO CD . 30142 1 125 . 1 1 14 14 THR H H 1 7.192 0.001 . 1 . . . A 14 THR H . 30142 1 126 . 1 1 14 14 THR HA H 1 4.853 0.006 . 1 . . . A 14 THR HA . 30142 1 127 . 1 1 14 14 THR HB H 1 4.569 0.008 . 1 . . . A 14 THR HB . 30142 1 128 . 1 1 14 14 THR HG21 H 1 1.270 0.005 . 1 . . . A 14 THR HG21 . 30142 1 129 . 1 1 14 14 THR HG22 H 1 1.270 0.005 . 1 . . . A 14 THR HG22 . 30142 1 130 . 1 1 14 14 THR HG23 H 1 1.270 0.005 . 1 . . . A 14 THR HG23 . 30142 1 131 . 1 1 14 14 THR CA C 13 58.901 0.000 . 1 . . . A 14 THR CA . 30142 1 132 . 1 1 14 14 THR CB C 13 71.961 0.000 . 1 . . . A 14 THR CB . 30142 1 133 . 1 1 14 14 THR CG2 C 13 21.415 0.000 . 1 . . . A 14 THR CG2 . 30142 1 134 . 1 1 14 14 THR N N 15 103.370 0.000 . 1 . . . A 14 THR N . 30142 1 135 . 1 1 15 15 CYS H H 1 9.438 0.000 . 1 . . . A 15 CYS H . 30142 1 136 . 1 1 15 15 CYS HA H 1 4.709 0.006 . 1 . . . A 15 CYS HA . 30142 1 137 . 1 1 15 15 CYS HB2 H 1 3.070 0.006 . 2 . . . A 15 CYS HB2 . 30142 1 138 . 1 1 15 15 CYS HB3 H 1 3.291 0.004 . 2 . . . A 15 CYS HB3 . 30142 1 139 . 1 1 15 15 CYS CA C 13 56.523 0.000 . 1 . . . A 15 CYS CA . 30142 1 140 . 1 1 15 15 CYS CB C 13 39.566 0.012 . 1 . . . A 15 CYS CB . 30142 1 141 . 1 1 15 15 CYS N N 15 119.991 0.000 . 1 . . . A 15 CYS N . 30142 1 142 . 1 1 16 16 GLU H H 1 8.650 0.001 . 1 . . . A 16 GLU H . 30142 1 143 . 1 1 16 16 GLU HA H 1 4.054 0.004 . 1 . . . A 16 GLU HA . 30142 1 144 . 1 1 16 16 GLU HB2 H 1 1.977 0.005 . 2 . . . A 16 GLU HB2 . 30142 1 145 . 1 1 16 16 GLU HB3 H 1 2.050 0.003 . 2 . . . A 16 GLU HB3 . 30142 1 146 . 1 1 16 16 GLU HG2 H 1 2.334 0.008 . 2 . . . A 16 GLU HG2 . 30142 1 147 . 1 1 16 16 GLU HG3 H 1 2.386 0.005 . 2 . . . A 16 GLU HG3 . 30142 1 148 . 1 1 16 16 GLU CA C 13 58.979 0.000 . 1 . . . A 16 GLU CA . 30142 1 149 . 1 1 16 16 GLU CB C 13 28.457 0.034 . 1 . . . A 16 GLU CB . 30142 1 150 . 1 1 16 16 GLU CG C 13 34.752 0.028 . 1 . . . A 16 GLU CG . 30142 1 151 . 1 1 16 16 GLU N N 15 122.401 0.000 . 1 . . . A 16 GLU N . 30142 1 152 . 1 1 17 17 GLU H H 1 7.755 0.001 . 1 . . . A 17 GLU H . 30142 1 153 . 1 1 17 17 GLU HA H 1 3.940 0.004 . 1 . . . A 17 GLU HA . 30142 1 154 . 1 1 17 17 GLU HB2 H 1 1.984 0.011 . 2 . . . A 17 GLU HB2 . 30142 1 155 . 1 1 17 17 GLU HB3 H 1 1.992 0.005 . 2 . . . A 17 GLU HB3 . 30142 1 156 . 1 1 17 17 GLU HG2 H 1 2.293 0.007 . 1 . . . A 17 GLU HG2 . 30142 1 157 . 1 1 17 17 GLU HG3 H 1 2.293 0.007 . 1 . . . A 17 GLU HG3 . 30142 1 158 . 1 1 17 17 GLU CA C 13 58.024 0.000 . 1 . . . A 17 GLU CA . 30142 1 159 . 1 1 17 17 GLU CB C 13 28.618 0.000 . 1 . . . A 17 GLU CB . 30142 1 160 . 1 1 17 17 GLU CG C 13 34.466 0.000 . 1 . . . A 17 GLU CG . 30142 1 161 . 1 1 17 17 GLU N N 15 118.734 0.000 . 1 . . . A 17 GLU N . 30142 1 162 . 1 1 18 18 ALA H H 1 7.339 0.003 . 1 . . . A 18 ALA H . 30142 1 163 . 1 1 18 18 ALA HA H 1 3.181 0.009 . 1 . . . A 18 ALA HA . 30142 1 164 . 1 1 18 18 ALA HB1 H 1 1.247 0.003 . 1 . . . A 18 ALA HB1 . 30142 1 165 . 1 1 18 18 ALA HB2 H 1 1.247 0.003 . 1 . . . A 18 ALA HB2 . 30142 1 166 . 1 1 18 18 ALA HB3 H 1 1.247 0.003 . 1 . . . A 18 ALA HB3 . 30142 1 167 . 1 1 18 18 ALA CA C 13 54.366 0.000 . 1 . . . A 18 ALA CA . 30142 1 168 . 1 1 18 18 ALA CB C 13 18.629 0.000 . 1 . . . A 18 ALA CB . 30142 1 169 . 1 1 18 18 ALA N N 15 120.991 0.000 . 1 . . . A 18 ALA N . 30142 1 170 . 1 1 19 19 LYS H H 1 7.653 0.003 . 1 . . . A 19 LYS H . 30142 1 171 . 1 1 19 19 LYS HA H 1 3.903 0.002 . 1 . . . A 19 LYS HA . 30142 1 172 . 1 1 19 19 LYS HB2 H 1 1.789 0.010 . 1 . . . A 19 LYS HB2 . 30142 1 173 . 1 1 19 19 LYS HB3 H 1 1.789 0.010 . 1 . . . A 19 LYS HB3 . 30142 1 174 . 1 1 19 19 LYS HG2 H 1 1.361 0.005 . 1 . . . A 19 LYS HG2 . 30142 1 175 . 1 1 19 19 LYS HG3 H 1 1.465 0.002 . 1 . . . A 19 LYS HG3 . 30142 1 176 . 1 1 19 19 LYS HD2 H 1 1.616 0.005 . 1 . . . A 19 LYS HD2 . 30142 1 177 . 1 1 19 19 LYS HD3 H 1 1.616 0.005 . 1 . . . A 19 LYS HD3 . 30142 1 178 . 1 1 19 19 LYS HE2 H 1 2.915 0.007 . 1 . . . A 19 LYS HE2 . 30142 1 179 . 1 1 19 19 LYS HE3 H 1 2.915 0.007 . 1 . . . A 19 LYS HE3 . 30142 1 180 . 1 1 19 19 LYS CA C 13 58.122 0.000 . 1 . . . A 19 LYS CA . 30142 1 181 . 1 1 19 19 LYS CB C 13 32.481 0.000 . 1 . . . A 19 LYS CB . 30142 1 182 . 1 1 19 19 LYS CG C 13 25.102 0.015 . 1 . . . A 19 LYS CG . 30142 1 183 . 1 1 19 19 LYS CD C 13 29.061 0.000 . 1 . . . A 19 LYS CD . 30142 1 184 . 1 1 19 19 LYS CE C 13 41.842 0.000 . 1 . . . A 19 LYS CE . 30142 1 185 . 1 1 19 19 LYS N N 15 115.251 0.000 . 1 . . . A 19 LYS N . 30142 1 186 . 1 1 20 20 LYS H H 1 7.354 0.005 . 1 . . . A 20 LYS H . 30142 1 187 . 1 1 20 20 LYS HA H 1 4.097 0.001 . 1 . . . A 20 LYS HA . 30142 1 188 . 1 1 20 20 LYS HB2 H 1 1.751 0.003 . 2 . . . A 20 LYS HB2 . 30142 1 189 . 1 1 20 20 LYS HB3 H 1 1.822 0.002 . 2 . . . A 20 LYS HB3 . 30142 1 190 . 1 1 20 20 LYS HG2 H 1 1.345 0.002 . 2 . . . A 20 LYS HG2 . 30142 1 191 . 1 1 20 20 LYS HG3 H 1 1.444 0.002 . 2 . . . A 20 LYS HG3 . 30142 1 192 . 1 1 20 20 LYS HD2 H 1 1.612 0.004 . 1 . . . A 20 LYS HD2 . 30142 1 193 . 1 1 20 20 LYS HD3 H 1 1.612 0.004 . 1 . . . A 20 LYS HD3 . 30142 1 194 . 1 1 20 20 LYS HE2 H 1 2.912 0.001 . 1 . . . A 20 LYS HE2 . 30142 1 195 . 1 1 20 20 LYS HE3 H 1 2.912 0.001 . 1 . . . A 20 LYS HE3 . 30142 1 196 . 1 1 20 20 LYS CA C 13 57.289 0.000 . 1 . . . A 20 LYS CA . 30142 1 197 . 1 1 20 20 LYS CB C 13 32.737 0.000 . 1 . . . A 20 LYS CB . 30142 1 198 . 1 1 20 20 LYS CG C 13 25.151 0.000 . 1 . . . A 20 LYS CG . 30142 1 199 . 1 1 20 20 LYS CD C 13 29.069 0.000 . 1 . . . A 20 LYS CD . 30142 1 200 . 1 1 20 20 LYS CE C 13 41.824 0.000 . 1 . . . A 20 LYS CE . 30142 1 201 . 1 1 20 20 LYS N N 15 117.581 0.000 . 1 . . . A 20 LYS N . 30142 1 202 . 1 1 21 21 MET H H 1 7.461 0.001 . 1 . . . A 21 MET H . 30142 1 203 . 1 1 21 21 MET HA H 1 4.317 0.003 . 1 . . . A 21 MET HA . 30142 1 204 . 1 1 21 21 MET HB2 H 1 1.781 0.005 . 2 . . . A 21 MET HB2 . 30142 1 205 . 1 1 21 21 MET HB3 H 1 1.934 0.006 . 2 . . . A 21 MET HB3 . 30142 1 206 . 1 1 21 21 MET HG2 H 1 2.410 0.006 . 1 . . . A 21 MET HG2 . 30142 1 207 . 1 1 21 21 MET HG3 H 1 2.410 0.006 . 1 . . . A 21 MET HG3 . 30142 1 208 . 1 1 21 21 MET CA C 13 55.220 0.000 . 1 . . . A 21 MET CA . 30142 1 209 . 1 1 21 21 MET CG C 13 32.142 0.000 . 1 . . . A 21 MET CG . 30142 1 210 . 1 1 21 21 MET N N 15 117.846 0.000 . 1 . . . A 21 MET N . 30142 1 211 . 1 1 22 22 LYS H H 1 7.954 0.001 . 1 . . . A 22 LYS H . 30142 1 212 . 1 1 22 22 LYS HA H 1 4.031 0.002 . 1 . . . A 22 LYS HA . 30142 1 213 . 1 1 22 22 LYS HB2 H 1 1.640 0.008 . 2 . . . A 22 LYS HB2 . 30142 1 214 . 1 1 22 22 LYS HB3 H 1 1.687 0.005 . 2 . . . A 22 LYS HB3 . 30142 1 215 . 1 1 22 22 LYS HG2 H 1 1.292 0.006 . 1 . . . A 22 LYS HG2 . 30142 1 216 . 1 1 22 22 LYS HG3 H 1 1.292 0.006 . 1 . . . A 22 LYS HG3 . 30142 1 217 . 1 1 22 22 LYS HD2 H 1 1.578 0.001 . 1 . . . A 22 LYS HD2 . 30142 1 218 . 1 1 22 22 LYS HD3 H 1 1.578 0.001 . 1 . . . A 22 LYS HD3 . 30142 1 219 . 1 1 22 22 LYS HE2 H 1 2.932 0.000 . 1 . . . A 22 LYS HE2 . 30142 1 220 . 1 1 22 22 LYS HE3 H 1 2.932 0.000 . 1 . . . A 22 LYS HE3 . 30142 1 221 . 1 1 22 22 LYS CA C 13 56.897 0.000 . 1 . . . A 22 LYS CA . 30142 1 222 . 1 1 22 22 LYS CB C 13 32.235 0.006 . 1 . . . A 22 LYS CB . 30142 1 223 . 1 1 22 22 LYS CG C 13 24.611 0.000 . 1 . . . A 22 LYS CG . 30142 1 224 . 1 1 22 22 LYS CD C 13 28.978 0.000 . 1 . . . A 22 LYS CD . 30142 1 225 . 1 1 22 22 LYS N N 15 121.997 0.000 . 1 . . . A 22 LYS N . 30142 1 226 . 1 1 23 23 LYS H H 1 7.902 0.003 . 1 . . . A 23 LYS H . 30142 1 227 . 1 1 23 23 LYS HA H 1 4.178 0.003 . 1 . . . A 23 LYS HA . 30142 1 228 . 1 1 23 23 LYS HB2 H 1 1.696 0.008 . 2 . . . A 23 LYS HB2 . 30142 1 229 . 1 1 23 23 LYS HB3 H 1 1.729 0.014 . 2 . . . A 23 LYS HB3 . 30142 1 230 . 1 1 23 23 LYS HG2 H 1 1.234 0.008 . 2 . . . A 23 LYS HG2 . 30142 1 231 . 1 1 23 23 LYS HG3 H 1 1.342 0.004 . 2 . . . A 23 LYS HG3 . 30142 1 232 . 1 1 23 23 LYS HD2 H 1 1.565 0.004 . 1 . . . A 23 LYS HD2 . 30142 1 233 . 1 1 23 23 LYS HD3 H 1 1.565 0.004 . 1 . . . A 23 LYS HD3 . 30142 1 234 . 1 1 23 23 LYS HE2 H 1 2.873 0.000 . 1 . . . A 23 LYS HE2 . 30142 1 235 . 1 1 23 23 LYS HE3 H 1 2.873 0.000 . 1 . . . A 23 LYS HE3 . 30142 1 236 . 1 1 23 23 LYS CA C 13 56.368 0.000 . 1 . . . A 23 LYS CA . 30142 1 237 . 1 1 23 23 LYS CB C 13 33.403 0.064 . 1 . . . A 23 LYS CB . 30142 1 238 . 1 1 23 23 LYS CG C 13 24.886 0.000 . 1 . . . A 23 LYS CG . 30142 1 239 . 1 1 23 23 LYS N N 15 121.750 0.000 . 1 . . . A 23 LYS N . 30142 1 240 . 1 1 24 24 ARG H H 1 8.098 0.002 . 1 . . . A 24 ARG H . 30142 1 241 . 1 1 24 24 ARG HA H 1 4.277 0.002 . 1 . . . A 24 ARG HA . 30142 1 242 . 1 1 24 24 ARG HB2 H 1 1.680 0.002 . 2 . . . A 24 ARG HB2 . 30142 1 243 . 1 1 24 24 ARG HB3 H 1 1.873 0.003 . 2 . . . A 24 ARG HB3 . 30142 1 244 . 1 1 24 24 ARG HG2 H 1 1.551 0.003 . 1 . . . A 24 ARG HG2 . 30142 1 245 . 1 1 24 24 ARG HG3 H 1 1.551 0.003 . 1 . . . A 24 ARG HG3 . 30142 1 246 . 1 1 24 24 ARG HD2 H 1 3.042 0.002 . 1 . . . A 24 ARG HD2 . 30142 1 247 . 1 1 24 24 ARG HD3 H 1 3.042 0.002 . 1 . . . A 24 ARG HD3 . 30142 1 248 . 1 1 24 24 ARG HE H 1 7.115 0.001 . 1 . . . A 24 ARG HE . 30142 1 249 . 1 1 24 24 ARG CA C 13 56.181 0.000 . 1 . . . A 24 ARG CA . 30142 1 250 . 1 1 24 24 ARG CB C 13 30.450 0.015 . 1 . . . A 24 ARG CB . 30142 1 251 . 1 1 24 24 ARG CG C 13 26.999 0.000 . 1 . . . A 24 ARG CG . 30142 1 252 . 1 1 24 24 ARG CD C 13 43.066 0.000 . 1 . . . A 24 ARG CD . 30142 1 253 . 1 1 24 24 ARG N N 15 120.795 0.000 . 1 . . . A 24 ARG N . 30142 1 254 . 1 1 25 25 CYS H H 1 7.908 0.002 . 1 . . . A 25 CYS H . 30142 1 255 . 1 1 25 25 CYS HA H 1 4.552 0.004 . 1 . . . A 25 CYS HA . 30142 1 256 . 1 1 25 25 CYS HB2 H 1 3.232 0.008 . 2 . . . A 25 CYS HB2 . 30142 1 257 . 1 1 25 25 CYS HB3 H 1 3.256 0.011 . 2 . . . A 25 CYS HB3 . 30142 1 258 . 1 1 25 25 CYS CA C 13 56.743 0.000 . 1 . . . A 25 CYS CA . 30142 1 259 . 1 1 25 25 CYS CB C 13 42.863 0.002 . 1 . . . A 25 CYS CB . 30142 1 260 . 1 1 25 25 CYS N N 15 123.423 0.000 . 1 . . . A 25 CYS N . 30142 1 stop_ save_