data_30146 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 30146 _Entry.Title ; NMR Solution Structure of Designed Peptide NC_cEE_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. . . 30146 2 D. Craik D. J. . . 30146 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'de novo protein' . 30146 'synthetic designed peptide' . 30146 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 30146 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 62 30146 '15N chemical shifts' 14 30146 '1H chemical shifts' 138 30146 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' 30146 1 . . 2016-09-16 2016-07-19 original author 'original release' 30146 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' 30146 BMRB 30140 'Designed Peptide NC_EHE_D1' 30146 BMRB 30141 'Designed Peptide NC_EEH_D2' 30146 BMRB 30142 'Designed Peptide NC_EEH_D1' 30146 BMRB 30143 'Designed Peptide NC_cHH_D1' 30146 BMRB 30144 'Designed Peptide NC_cHh_DL_D1' 30146 BMRB 30145 'Designed Peptide NC_cHHH_D1' 30146 PDB 5KX2 'BMRB Entry Tracking System' 30146 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 30146 _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. . . . 30146 1 2 V. Mulligan V. K. . . 30146 1 3 C. Bahl C. D. . . 30146 1 4 J. Gilmore J. M. . . 30146 1 5 P. Harvey P. J. . . 30146 1 6 O. Cheneval O. . . . 30146 1 7 G. Buchko G. W. . . 30146 1 8 S. Pulavarti S. V. . . 30146 1 9 Q. Kaas Q. . . . 30146 1 10 A. Eletsky A. . . . 30146 1 11 P. Huang P. S. . . 30146 1 12 W. Johnsen W. A. . . 30146 1 13 P. Greisen P. J. . . 30146 1 14 G. Rocklin G. J. . . 30146 1 15 Y. Song Y. . . . 30146 1 16 T. Linsky T. W. . . 30146 1 17 A. Watkins A. . . . 30146 1 18 S. Rettie S. A. . . 30146 1 19 X. Xu X. . . . 30146 1 20 L. Carter L. P. . . 30146 1 21 R. Bonneau R. . . . 30146 1 22 J. Olson J. M. . . 30146 1 23 E. Coutsias E. . . . 30146 1 24 C. Correnti C. E. . . 30146 1 25 T. Szyperski T. . . . 30146 1 26 D. Craik D. J. . . 30146 1 27 D. Baker D. . . . 30146 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 30146 _Assembly.ID 1 _Assembly.Name 'Designed peptide NC_cEE_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 . . . . . . 30146 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 30146 _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 ; PVTWCVRIXPTVRCTVRX ; _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 18 _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 2083.544 _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 . PRO . 30146 1 2 . VAL . 30146 1 3 . THR . 30146 1 4 . TRP . 30146 1 5 . CYS . 30146 1 6 . VAL . 30146 1 7 . ARG . 30146 1 8 . ILE . 30146 1 9 . DPR . 30146 1 10 . PRO . 30146 1 11 . THR . 30146 1 12 . VAL . 30146 1 13 . ARG . 30146 1 14 . CYS . 30146 1 15 . THR . 30146 1 16 . VAL . 30146 1 17 . ARG . 30146 1 18 . DPR . 30146 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 . PRO 1 1 30146 1 . VAL 2 2 30146 1 . THR 3 3 30146 1 . TRP 4 4 30146 1 . CYS 5 5 30146 1 . VAL 6 6 30146 1 . ARG 7 7 30146 1 . ILE 8 8 30146 1 . DPR 9 9 30146 1 . PRO 10 10 30146 1 . THR 11 11 30146 1 . VAL 12 12 30146 1 . ARG 13 13 30146 1 . CYS 14 14 30146 1 . THR 15 15 30146 1 . VAL 16 16 30146 1 . ARG 17 17 30146 1 . DPR 18 18 30146 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 30146 _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' . . . . . . . . . . . . . . . . . . . . 30146 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 30146 _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' . . . . . . . . . . . . . . . . 30146 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 30146 _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 30146 DPR C1C[C@@H](NC1)C(=O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.0 30146 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 30146 DPR O=C(O)C1NCCC1 SMILES ACDLabs 12.01 30146 DPR OC(=O)[C@H]1CCCN1 SMILES_CANONICAL CACTVS 3.370 30146 DPR OC(=O)[CH]1CCCN1 SMILES CACTVS 3.370 30146 DPR ONIBWKKTOPOVIA-SCSAIBSYSA-N InChIKey InChI 1.03 30146 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 30146 DPR D-proline 'SYSTEMATIC NAME' ACDLabs 12.01 30146 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 . 30146 DPR CA CA CA CA . C . . R 0 . . . 1 no no . . . . -3.893 . 8.671 . -18.566 . -0.014 -0.244 0.598 2 . 30146 DPR CB CB CB CB . C . . N 0 . . . 1 no no . . . . -5.242 . 9.255 . -18.952 . 0.728 -1.247 -0.310 3 . 30146 DPR CG CG CG CG . C . . N 0 . . . 1 no no . . . . -6.239 . 8.113 . -18.840 . 2.199 -0.759 -0.242 4 . 30146 DPR CD CD CD CD . C . . N 0 . . . 1 no no . . . . -5.571 . 6.986 . -18.070 . 2.016 0.777 -0.168 5 . 30146 DPR C C C C . C . . N 0 . . . 1 no no . . . . -2.999 . 8.379 . -19.774 . -1.360 0.086 0.006 6 . 30146 DPR O O O O . O . . N 0 . . . 1 no no . . . . -3.431 . 7.734 . -20.727 . -1.509 1.105 -0.626 7 . 30146 DPR OXT OXT OXT OXT . O . . N 0 . . . 1 no yes . . . . . . . . . . -2.393 -0.753 0.180 8 . 30146 DPR H H H HT1 . H . . N 0 . . . 1 no yes . . . . -3.576 . 6.736 . -18.147 . 0.293 1.784 0.370 9 . 30146 DPR HA HA HA HA . H . . N 0 . . . 1 no no . . . . -3.318 . 9.388 . -17.962 . -0.138 -0.667 1.595 10 . 30146 DPR HB2 HB2 HB2 HB1 . H . . N 0 . . . 1 no no . . . . -5.517 . 10.078 . -18.276 . 0.639 -2.260 0.083 11 . 30146 DPR HB3 HB3 HB3 HB2 . H . . N 0 . . . 1 no no . . . . -5.215 . 9.648 . -19.979 . 0.351 -1.194 -1.331 12 . 30146 DPR HG2 HG2 HG2 HG1 . H . . N 0 . . . 1 no no . . . . -7.140 . 8.451 . -18.307 . 2.695 -1.137 0.653 13 . 30146 DPR HG3 HG3 HG3 HG2 . H . . N 0 . . . 1 no no . . . . -6.527 . 7.765 . -19.843 . 2.747 -1.045 -1.140 14 . 30146 DPR HD2 HD2 HD2 HD1 . H . . N 0 . . . 1 no no . . . . -5.580 . 6.051 . -18.650 . 1.855 1.188 -1.165 15 . 30146 DPR HD3 HD3 HD3 HD2 . H . . N 0 . . . 1 no no . . . . -6.088 . 6.796 . -17.118 . 2.885 1.241 0.299 16 . 30146 DPR HXT HXT HXT HXT . H . . N 0 . . . 1 no yes . . . . . . . . . . -3.237 -0.500 -0.219 17 . 30146 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 . 30146 DPR 2 . SING N CD no N 2 . 30146 DPR 3 . SING N H no N 3 . 30146 DPR 4 . SING CA CB no N 4 . 30146 DPR 5 . SING CA C no N 5 . 30146 DPR 6 . SING CA HA no N 6 . 30146 DPR 7 . SING CB CG no N 7 . 30146 DPR 8 . SING CB HB2 no N 8 . 30146 DPR 9 . SING CB HB3 no N 9 . 30146 DPR 10 . SING CG CD no N 10 . 30146 DPR 11 . SING CG HG2 no N 11 . 30146 DPR 12 . SING CG HG3 no N 12 . 30146 DPR 13 . SING CD HD2 no N 13 . 30146 DPR 14 . SING CD HD3 no N 14 . 30146 DPR 15 . DOUB C O no N 15 . 30146 DPR 16 . SING C OXT no N 16 . 30146 DPR 17 . SING OXT HXT no N 17 . 30146 DPR stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 30146 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details '1.0 mg/mL design peptide NC_cEE_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_cEE_D1' 'natural abundance' . . 1 $entity_1 . . 1.0 . . mg/mL . . . . 30146 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 30146 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details '1.0 mg/mL design peptide NC_cEE_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_cEE_D1' 'natural abundance' . . 1 $entity_1 . . 1.0 . . mg/mL . . . . 30146 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 30146 _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 30146 1 pressure 1 . . 30146 1 temperature 298 0.1 K 30146 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 30146 _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' . . 30146 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 30146 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 30146 _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' . . 30146 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure calculation' 30146 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 30146 _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 . . 30146 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 30146 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 30146 _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' . . 30146 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 30146 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 30146 _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 30146 _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 . . . 30146 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 30146 _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 . . . . . . . . . . . . . . . . 30146 1 2 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30146 1 3 '2D 1H-1H NOESY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30146 1 4 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30146 1 5 '2D 1H-13C HSQC' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30146 1 6 '2D ECOSY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30146 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 30146 _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 . . . . . 30146 1 H 1 DSS 'methyl protons' . . . . ppm 0.000 internal direct 1.0 . . . . . 30146 1 N 15 DSS 'methyl protons' . . . . ppm 0.000 internal indirect 0.10132912 . . . . . 30146 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 30146 _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' . . . 30146 1 2 '2D 1H-1H NOESY' . . . 30146 1 3 '2D 1H-1H NOESY' . . . 30146 1 4 '2D 1H-15N HSQC' . . . 30146 1 5 '2D 1H-13C HSQC' . . . 30146 1 6 '2D ECOSY' . . . 30146 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 PRO HA H 1 4.549 0.003 . 1 . . . A 1 PRO HA . 30146 1 2 . 1 1 1 1 PRO HB2 H 1 2.179 0.000 . 2 . . . A 1 PRO HB2 . 30146 1 3 . 1 1 1 1 PRO HB3 H 1 2.246 0.004 . 2 . . . A 1 PRO HB3 . 30146 1 4 . 1 1 1 1 PRO HG2 H 1 1.967 0.000 . 2 . . . A 1 PRO HG2 . 30146 1 5 . 1 1 1 1 PRO HG3 H 1 2.105 0.005 . 2 . . . A 1 PRO HG3 . 30146 1 6 . 1 1 1 1 PRO HD2 H 1 3.763 0.005 . 2 . . . A 1 PRO HD2 . 30146 1 7 . 1 1 1 1 PRO HD3 H 1 4.014 0.002 . 2 . . . A 1 PRO HD3 . 30146 1 8 . 1 1 1 1 PRO CA C 13 63.690 0.000 . 1 . . . A 1 PRO CA . 30146 1 9 . 1 1 1 1 PRO CB C 13 32.385 0.003 . 1 . . . A 1 PRO CB . 30146 1 10 . 1 1 1 1 PRO CG C 13 26.328 0.050 . 1 . . . A 1 PRO CG . 30146 1 11 . 1 1 1 1 PRO CD C 13 50.406 0.000 . 1 . . . A 1 PRO CD . 30146 1 12 . 1 1 2 2 VAL H H 1 7.681 0.004 . 1 . . . A 2 VAL H . 30146 1 13 . 1 1 2 2 VAL HA H 1 4.354 0.002 . 1 . . . A 2 VAL HA . 30146 1 14 . 1 1 2 2 VAL HB H 1 2.175 0.002 . 1 . . . A 2 VAL HB . 30146 1 15 . 1 1 2 2 VAL HG11 H 1 0.969 0.003 . 1 . . . A 2 VAL HG11 . 30146 1 16 . 1 1 2 2 VAL HG12 H 1 0.969 0.003 . 1 . . . A 2 VAL HG12 . 30146 1 17 . 1 1 2 2 VAL HG13 H 1 0.969 0.003 . 1 . . . A 2 VAL HG13 . 30146 1 18 . 1 1 2 2 VAL HG21 H 1 0.828 0.005 . 1 . . . A 2 VAL HG21 . 30146 1 19 . 1 1 2 2 VAL HG22 H 1 0.828 0.005 . 1 . . . A 2 VAL HG22 . 30146 1 20 . 1 1 2 2 VAL HG23 H 1 0.828 0.005 . 1 . . . A 2 VAL HG23 . 30146 1 21 . 1 1 2 2 VAL CA C 13 61.736 0.000 . 1 . . . A 2 VAL CA . 30146 1 22 . 1 1 2 2 VAL CB C 13 34.330 0.000 . 1 . . . A 2 VAL CB . 30146 1 23 . 1 1 2 2 VAL CG1 C 13 21.144 0.000 . 1 . . . A 2 VAL CG1 . 30146 1 24 . 1 1 2 2 VAL CG2 C 13 21.161 0.000 . 1 . . . A 2 VAL CG2 . 30146 1 25 . 1 1 2 2 VAL N N 15 121.272 0.000 . 1 . . . A 2 VAL N . 30146 1 26 . 1 1 3 3 THR H H 1 8.541 0.002 . 1 . . . A 3 THR H . 30146 1 27 . 1 1 3 3 THR HA H 1 4.911 0.005 . 1 . . . A 3 THR HA . 30146 1 28 . 1 1 3 3 THR HB H 1 3.956 0.002 . 1 . . . A 3 THR HB . 30146 1 29 . 1 1 3 3 THR HG21 H 1 1.119 0.001 . 1 . . . A 3 THR HG21 . 30146 1 30 . 1 1 3 3 THR HG22 H 1 1.119 0.001 . 1 . . . A 3 THR HG22 . 30146 1 31 . 1 1 3 3 THR HG23 H 1 1.119 0.001 . 1 . . . A 3 THR HG23 . 30146 1 32 . 1 1 3 3 THR CA C 13 62.050 0.000 . 1 . . . A 3 THR CA . 30146 1 33 . 1 1 3 3 THR CB C 13 70.041 0.000 . 1 . . . A 3 THR CB . 30146 1 34 . 1 1 3 3 THR CG2 C 13 21.974 0.000 . 1 . . . A 3 THR CG2 . 30146 1 35 . 1 1 3 3 THR N N 15 122.162 0.000 . 1 . . . A 3 THR N . 30146 1 36 . 1 1 4 4 TRP H H 1 9.042 0.004 . 1 . . . A 4 TRP H . 30146 1 37 . 1 1 4 4 TRP HA H 1 5.013 0.002 . 1 . . . A 4 TRP HA . 30146 1 38 . 1 1 4 4 TRP HB2 H 1 3.067 0.006 . 2 . . . A 4 TRP HB2 . 30146 1 39 . 1 1 4 4 TRP HB3 H 1 3.271 0.006 . 2 . . . A 4 TRP HB3 . 30146 1 40 . 1 1 4 4 TRP HD1 H 1 7.088 0.001 . 1 . . . A 4 TRP HD1 . 30146 1 41 . 1 1 4 4 TRP HE1 H 1 10.081 0.000 . 1 . . . A 4 TRP HE1 . 30146 1 42 . 1 1 4 4 TRP HE3 H 1 7.541 0.000 . 1 . . . A 4 TRP HE3 . 30146 1 43 . 1 1 4 4 TRP HZ2 H 1 7.453 0.001 . 1 . . . A 4 TRP HZ2 . 30146 1 44 . 1 1 4 4 TRP HZ3 H 1 7.074 0.000 . 1 . . . A 4 TRP HZ3 . 30146 1 45 . 1 1 4 4 TRP HH2 H 1 7.192 0.002 . 1 . . . A 4 TRP HH2 . 30146 1 46 . 1 1 4 4 TRP CA C 13 56.065 0.000 . 1 . . . A 4 TRP CA . 30146 1 47 . 1 1 4 4 TRP CB C 13 31.330 0.001 . 1 . . . A 4 TRP CB . 30146 1 48 . 1 1 4 4 TRP N N 15 129.057 0.000 . 1 . . . A 4 TRP N . 30146 1 49 . 1 1 5 5 CYS H H 1 8.782 0.004 . 1 . . . A 5 CYS H . 30146 1 50 . 1 1 5 5 CYS HA H 1 5.507 0.002 . 1 . . . A 5 CYS HA . 30146 1 51 . 1 1 5 5 CYS HB2 H 1 2.535 0.008 . 2 . . . A 5 CYS HB2 . 30146 1 52 . 1 1 5 5 CYS HB3 H 1 2.890 0.009 . 2 . . . A 5 CYS HB3 . 30146 1 53 . 1 1 5 5 CYS CA C 13 55.339 0.000 . 1 . . . A 5 CYS CA . 30146 1 54 . 1 1 5 5 CYS CB C 13 47.044 0.002 . 1 . . . A 5 CYS CB . 30146 1 55 . 1 1 5 5 CYS N N 15 124.001 0.000 . 1 . . . A 5 CYS N . 30146 1 56 . 1 1 6 6 VAL H H 1 8.695 0.002 . 1 . . . A 6 VAL H . 30146 1 57 . 1 1 6 6 VAL HA H 1 4.393 0.002 . 1 . . . A 6 VAL HA . 30146 1 58 . 1 1 6 6 VAL HB H 1 1.957 0.004 . 1 . . . A 6 VAL HB . 30146 1 59 . 1 1 6 6 VAL HG11 H 1 0.884 0.004 . 1 . . . A 6 VAL HG11 . 30146 1 60 . 1 1 6 6 VAL HG12 H 1 0.884 0.004 . 1 . . . A 6 VAL HG12 . 30146 1 61 . 1 1 6 6 VAL HG13 H 1 0.884 0.004 . 1 . . . A 6 VAL HG13 . 30146 1 62 . 1 1 6 6 VAL HG21 H 1 0.883 0.004 . 1 . . . A 6 VAL HG21 . 30146 1 63 . 1 1 6 6 VAL HG22 H 1 0.883 0.004 . 1 . . . A 6 VAL HG22 . 30146 1 64 . 1 1 6 6 VAL HG23 H 1 0.883 0.004 . 1 . . . A 6 VAL HG23 . 30146 1 65 . 1 1 6 6 VAL CA C 13 59.919 0.000 . 1 . . . A 6 VAL CA . 30146 1 66 . 1 1 6 6 VAL CB C 13 35.296 0.004 . 1 . . . A 6 VAL CB . 30146 1 67 . 1 1 6 6 VAL CG1 C 13 20.031 0.000 . 1 . . . A 6 VAL CG1 . 30146 1 68 . 1 1 6 6 VAL CG2 C 13 20.767 0.000 . 1 . . . A 6 VAL CG2 . 30146 1 69 . 1 1 6 6 VAL N N 15 120.515 0.000 . 1 . . . A 6 VAL N . 30146 1 70 . 1 1 7 7 ARG H H 1 8.586 0.002 . 1 . . . A 7 ARG H . 30146 1 71 . 1 1 7 7 ARG HA H 1 4.843 0.008 . 1 . . . A 7 ARG HA . 30146 1 72 . 1 1 7 7 ARG HB2 H 1 1.669 0.003 . 2 . . . A 7 ARG HB2 . 30146 1 73 . 1 1 7 7 ARG HB3 H 1 1.812 0.002 . 2 . . . A 7 ARG HB3 . 30146 1 74 . 1 1 7 7 ARG HG2 H 1 1.477 0.004 . 2 . . . A 7 ARG HG2 . 30146 1 75 . 1 1 7 7 ARG HG3 H 1 1.533 0.004 . 2 . . . A 7 ARG HG3 . 30146 1 76 . 1 1 7 7 ARG HD2 H 1 3.118 0.004 . 2 . . . A 7 ARG HD2 . 30146 1 77 . 1 1 7 7 ARG HD3 H 1 3.198 0.002 . 2 . . . A 7 ARG HD3 . 30146 1 78 . 1 1 7 7 ARG HE H 1 7.265 0.002 . 1 . . . A 7 ARG HE . 30146 1 79 . 1 1 7 7 ARG CA C 13 55.501 0.000 . 1 . . . A 7 ARG CA . 30146 1 80 . 1 1 7 7 ARG CB C 13 30.931 0.021 . 1 . . . A 7 ARG CB . 30146 1 81 . 1 1 7 7 ARG CG C 13 27.808 0.002 . 1 . . . A 7 ARG CG . 30146 1 82 . 1 1 7 7 ARG CD C 13 43.061 0.035 . 1 . . . A 7 ARG CD . 30146 1 83 . 1 1 7 7 ARG N N 15 125.296 0.000 . 1 . . . A 7 ARG N . 30146 1 84 . 1 1 8 8 ILE H H 1 8.742 0.003 . 1 . . . A 8 ILE H . 30146 1 85 . 1 1 8 8 ILE HA H 1 4.573 0.002 . 1 . . . A 8 ILE HA . 30146 1 86 . 1 1 8 8 ILE HB H 1 1.767 0.003 . 1 . . . A 8 ILE HB . 30146 1 87 . 1 1 8 8 ILE HG12 H 1 1.089 0.003 . 1 . . . A 8 ILE HG12 . 30146 1 88 . 1 1 8 8 ILE HG13 H 1 1.429 0.004 . 1 . . . A 8 ILE HG13 . 30146 1 89 . 1 1 8 8 ILE HG21 H 1 0.870 0.002 . 1 . . . A 8 ILE HG21 . 30146 1 90 . 1 1 8 8 ILE HG22 H 1 0.870 0.002 . 1 . . . A 8 ILE HG22 . 30146 1 91 . 1 1 8 8 ILE HG23 H 1 0.870 0.002 . 1 . . . A 8 ILE HG23 . 30146 1 92 . 1 1 8 8 ILE HD11 H 1 0.819 0.002 . 1 . . . A 8 ILE HD11 . 30146 1 93 . 1 1 8 8 ILE HD12 H 1 0.819 0.002 . 1 . . . A 8 ILE HD12 . 30146 1 94 . 1 1 8 8 ILE HD13 H 1 0.819 0.002 . 1 . . . A 8 ILE HD13 . 30146 1 95 . 1 1 8 8 ILE CA C 13 58.141 0.000 . 1 . . . A 8 ILE CA . 30146 1 96 . 1 1 8 8 ILE CB C 13 38.742 0.000 . 1 . . . A 8 ILE CB . 30146 1 97 . 1 1 8 8 ILE CG1 C 13 26.867 0.003 . 1 . . . A 8 ILE CG1 . 30146 1 98 . 1 1 8 8 ILE CG2 C 13 17.557 0.000 . 1 . . . A 8 ILE CG2 . 30146 1 99 . 1 1 8 8 ILE CD1 C 13 13.283 0.000 . 1 . . . A 8 ILE CD1 . 30146 1 100 . 1 1 8 8 ILE N N 15 127.841 0.000 . 1 . . . A 8 ILE N . 30146 1 101 . 1 1 9 9 DPR CB C 13 30.431 0.005 . 1 . . . A 9 DPR CB . 30146 1 102 . 1 1 9 9 DPR CD C 13 51.048 0.000 . 1 . . . A 9 DPR CD . 30146 1 103 . 1 1 9 9 DPR CG C 13 27.783 0.003 . 1 . . . A 9 DPR CG . 30146 1 104 . 1 1 9 9 DPR HA H 1 4.756 0.005 . 1 . . . A 9 DPR HA . 30146 1 105 . 1 1 9 9 DPR HB2 H 1 2.291 0.006 . 2 . . . A 9 DPR HB2 . 30146 1 106 . 1 1 9 9 DPR HB3 H 1 1.923 0.001 . 2 . . . A 9 DPR HB3 . 30146 1 107 . 1 1 9 9 DPR HD2 H 1 3.879 0.003 . 2 . . . A 9 DPR HD2 . 30146 1 108 . 1 1 9 9 DPR HD3 H 1 3.550 0.007 . 2 . . . A 9 DPR HD3 . 30146 1 109 . 1 1 9 9 DPR HG2 H 1 2.144 0.008 . 2 . . . A 9 DPR HG2 . 30146 1 110 . 1 1 9 9 DPR HG3 H 1 2.022 0.003 . 2 . . . A 9 DPR HG3 . 30146 1 111 . 1 1 10 10 PRO HA H 1 4.560 0.003 . 1 . . . A 10 PRO HA . 30146 1 112 . 1 1 10 10 PRO HB2 H 1 2.182 0.002 . 2 . . . A 10 PRO HB2 . 30146 1 113 . 1 1 10 10 PRO HB3 H 1 2.224 0.000 . 2 . . . A 10 PRO HB3 . 30146 1 114 . 1 1 10 10 PRO HG2 H 1 1.970 0.003 . 2 . . . A 10 PRO HG2 . 30146 1 115 . 1 1 10 10 PRO HG3 H 1 2.092 0.000 . 2 . . . A 10 PRO HG3 . 30146 1 116 . 1 1 10 10 PRO HD2 H 1 3.728 0.005 . 2 . . . A 10 PRO HD2 . 30146 1 117 . 1 1 10 10 PRO HD3 H 1 4.033 0.005 . 2 . . . A 10 PRO HD3 . 30146 1 118 . 1 1 10 10 PRO CA C 13 63.657 0.000 . 1 . . . A 10 PRO CA . 30146 1 119 . 1 1 10 10 PRO CB C 13 32.446 0.000 . 1 . . . A 10 PRO CB . 30146 1 120 . 1 1 10 10 PRO CG C 13 26.277 0.000 . 1 . . . A 10 PRO CG . 30146 1 121 . 1 1 10 10 PRO CD C 13 50.328 0.003 . 1 . . . A 10 PRO CD . 30146 1 122 . 1 1 11 11 THR H H 1 7.837 0.002 . 1 . . . A 11 THR H . 30146 1 123 . 1 1 11 11 THR HA H 1 4.546 0.005 . 1 . . . A 11 THR HA . 30146 1 124 . 1 1 11 11 THR HB H 1 4.113 0.002 . 1 . . . A 11 THR HB . 30146 1 125 . 1 1 11 11 THR HG21 H 1 1.173 0.002 . 1 . . . A 11 THR HG21 . 30146 1 126 . 1 1 11 11 THR HG22 H 1 1.173 0.002 . 1 . . . A 11 THR HG22 . 30146 1 127 . 1 1 11 11 THR HG23 H 1 1.173 0.002 . 1 . . . A 11 THR HG23 . 30146 1 128 . 1 1 11 11 THR CA C 13 61.407 0.000 . 1 . . . A 11 THR CA . 30146 1 129 . 1 1 11 11 THR CB C 13 71.005 0.000 . 1 . . . A 11 THR CB . 30146 1 130 . 1 1 11 11 THR CG2 C 13 21.560 0.000 . 1 . . . A 11 THR CG2 . 30146 1 131 . 1 1 11 11 THR N N 15 116.368 0.000 . 1 . . . A 11 THR N . 30146 1 132 . 1 1 12 12 VAL H H 1 8.556 0.003 . 1 . . . A 12 VAL H . 30146 1 133 . 1 1 12 12 VAL HA H 1 4.647 0.003 . 1 . . . A 12 VAL HA . 30146 1 134 . 1 1 12 12 VAL HB H 1 1.888 0.004 . 1 . . . A 12 VAL HB . 30146 1 135 . 1 1 12 12 VAL HG11 H 1 0.828 0.010 . 1 . . . A 12 VAL HG11 . 30146 1 136 . 1 1 12 12 VAL HG12 H 1 0.828 0.010 . 1 . . . A 12 VAL HG12 . 30146 1 137 . 1 1 12 12 VAL HG13 H 1 0.828 0.010 . 1 . . . A 12 VAL HG13 . 30146 1 138 . 1 1 12 12 VAL HG21 H 1 0.816 0.008 . 1 . . . A 12 VAL HG21 . 30146 1 139 . 1 1 12 12 VAL HG22 H 1 0.816 0.008 . 1 . . . A 12 VAL HG22 . 30146 1 140 . 1 1 12 12 VAL HG23 H 1 0.816 0.008 . 1 . . . A 12 VAL HG23 . 30146 1 141 . 1 1 12 12 VAL CA C 13 61.420 0.000 . 1 . . . A 12 VAL CA . 30146 1 142 . 1 1 12 12 VAL CB C 13 33.682 0.000 . 1 . . . A 12 VAL CB . 30146 1 143 . 1 1 12 12 VAL CG2 C 13 21.803 0.000 . 1 . . . A 12 VAL CG2 . 30146 1 144 . 1 1 12 12 VAL N N 15 124.094 0.000 . 1 . . . A 12 VAL N . 30146 1 145 . 1 1 13 13 ARG H H 1 8.869 0.002 . 1 . . . A 13 ARG H . 30146 1 146 . 1 1 13 13 ARG HA H 1 4.719 0.006 . 1 . . . A 13 ARG HA . 30146 1 147 . 1 1 13 13 ARG HB2 H 1 1.674 0.004 . 2 . . . A 13 ARG HB2 . 30146 1 148 . 1 1 13 13 ARG HB3 H 1 1.794 0.004 . 2 . . . A 13 ARG HB3 . 30146 1 149 . 1 1 13 13 ARG HG2 H 1 1.485 0.004 . 2 . . . A 13 ARG HG2 . 30146 1 150 . 1 1 13 13 ARG HG3 H 1 1.633 0.004 . 2 . . . A 13 ARG HG3 . 30146 1 151 . 1 1 13 13 ARG HD2 H 1 3.165 0.001 . 1 . . . A 13 ARG HD2 . 30146 1 152 . 1 1 13 13 ARG HD3 H 1 3.165 0.001 . 1 . . . A 13 ARG HD3 . 30146 1 153 . 1 1 13 13 ARG HE H 1 7.143 0.002 . 1 . . . A 13 ARG HE . 30146 1 154 . 1 1 13 13 ARG CA C 13 54.669 0.000 . 1 . . . A 13 ARG CA . 30146 1 155 . 1 1 13 13 ARG CB C 13 32.671 0.000 . 1 . . . A 13 ARG CB . 30146 1 156 . 1 1 13 13 ARG CG C 13 26.931 0.021 . 1 . . . A 13 ARG CG . 30146 1 157 . 1 1 13 13 ARG CD C 13 43.257 0.000 . 1 . . . A 13 ARG CD . 30146 1 158 . 1 1 13 13 ARG N N 15 127.843 0.000 . 1 . . . A 13 ARG N . 30146 1 159 . 1 1 14 14 CYS H H 1 9.189 0.004 . 1 . . . A 14 CYS H . 30146 1 160 . 1 1 14 14 CYS HA H 1 5.714 0.002 . 1 . . . A 14 CYS HA . 30146 1 161 . 1 1 14 14 CYS HB2 H 1 2.620 0.007 . 2 . . . A 14 CYS HB2 . 30146 1 162 . 1 1 14 14 CYS HB3 H 1 2.996 0.002 . 2 . . . A 14 CYS HB3 . 30146 1 163 . 1 1 14 14 CYS CA C 13 55.572 0.000 . 1 . . . A 14 CYS CA . 30146 1 164 . 1 1 14 14 CYS CB C 13 46.943 0.001 . 1 . . . A 14 CYS CB . 30146 1 165 . 1 1 14 14 CYS N N 15 125.462 0.000 . 1 . . . A 14 CYS N . 30146 1 166 . 1 1 15 15 THR H H 1 9.181 0.004 . 1 . . . A 15 THR H . 30146 1 167 . 1 1 15 15 THR HA H 1 4.541 0.002 . 1 . . . A 15 THR HA . 30146 1 168 . 1 1 15 15 THR HB H 1 3.795 0.004 . 1 . . . A 15 THR HB . 30146 1 169 . 1 1 15 15 THR HG21 H 1 1.184 0.004 . 1 . . . A 15 THR HG21 . 30146 1 170 . 1 1 15 15 THR HG22 H 1 1.184 0.004 . 1 . . . A 15 THR HG22 . 30146 1 171 . 1 1 15 15 THR HG23 H 1 1.184 0.004 . 1 . . . A 15 THR HG23 . 30146 1 172 . 1 1 15 15 THR CA C 13 61.045 0.000 . 1 . . . A 15 THR CA . 30146 1 173 . 1 1 15 15 THR CB C 13 71.358 0.000 . 1 . . . A 15 THR CB . 30146 1 174 . 1 1 15 15 THR CG2 C 13 21.297 0.000 . 1 . . . A 15 THR CG2 . 30146 1 175 . 1 1 15 15 THR N N 15 119.140 0.000 . 1 . . . A 15 THR N . 30146 1 176 . 1 1 16 16 VAL H H 1 8.622 0.001 . 1 . . . A 16 VAL H . 30146 1 177 . 1 1 16 16 VAL HA H 1 4.601 0.004 . 1 . . . A 16 VAL HA . 30146 1 178 . 1 1 16 16 VAL HB H 1 2.000 0.002 . 1 . . . A 16 VAL HB . 30146 1 179 . 1 1 16 16 VAL HG11 H 1 0.937 0.005 . 1 . . . A 16 VAL HG11 . 30146 1 180 . 1 1 16 16 VAL HG12 H 1 0.937 0.005 . 1 . . . A 16 VAL HG12 . 30146 1 181 . 1 1 16 16 VAL HG13 H 1 0.937 0.005 . 1 . . . A 16 VAL HG13 . 30146 1 182 . 1 1 16 16 VAL HG21 H 1 0.935 0.004 . 1 . . . A 16 VAL HG21 . 30146 1 183 . 1 1 16 16 VAL HG22 H 1 0.935 0.004 . 1 . . . A 16 VAL HG22 . 30146 1 184 . 1 1 16 16 VAL HG23 H 1 0.935 0.004 . 1 . . . A 16 VAL HG23 . 30146 1 185 . 1 1 16 16 VAL CA C 13 62.152 0.000 . 1 . . . A 16 VAL CA . 30146 1 186 . 1 1 16 16 VAL CB C 13 32.980 0.000 . 1 . . . A 16 VAL CB . 30146 1 187 . 1 1 16 16 VAL CG1 C 13 20.716 0.000 . 1 . . . A 16 VAL CG1 . 30146 1 188 . 1 1 16 16 VAL CG2 C 13 21.315 0.000 . 1 . . . A 16 VAL CG2 . 30146 1 189 . 1 1 16 16 VAL N N 15 124.989 0.000 . 1 . . . A 16 VAL N . 30146 1 190 . 1 1 17 17 ARG H H 1 9.140 0.003 . 1 . . . A 17 ARG H . 30146 1 191 . 1 1 17 17 ARG HA H 1 4.916 0.004 . 1 . . . A 17 ARG HA . 30146 1 192 . 1 1 17 17 ARG HB2 H 1 1.729 0.002 . 2 . . . A 17 ARG HB2 . 30146 1 193 . 1 1 17 17 ARG HB3 H 1 1.801 0.003 . 2 . . . A 17 ARG HB3 . 30146 1 194 . 1 1 17 17 ARG HG2 H 1 1.522 0.007 . 2 . . . A 17 ARG HG2 . 30146 1 195 . 1 1 17 17 ARG HG3 H 1 1.584 0.004 . 2 . . . A 17 ARG HG3 . 30146 1 196 . 1 1 17 17 ARG HD2 H 1 3.013 0.002 . 2 . . . A 17 ARG HD2 . 30146 1 197 . 1 1 17 17 ARG HD3 H 1 3.065 0.002 . 2 . . . A 17 ARG HD3 . 30146 1 198 . 1 1 17 17 ARG HE H 1 7.037 0.002 . 1 . . . A 17 ARG HE . 30146 1 199 . 1 1 17 17 ARG CA C 13 52.650 0.000 . 1 . . . A 17 ARG CA . 30146 1 200 . 1 1 17 17 ARG CB C 13 31.342 0.008 . 1 . . . A 17 ARG CB . 30146 1 201 . 1 1 17 17 ARG CG C 13 26.873 0.000 . 1 . . . A 17 ARG CG . 30146 1 202 . 1 1 17 17 ARG CD C 13 43.606 0.001 . 1 . . . A 17 ARG CD . 30146 1 203 . 1 1 17 17 ARG N N 15 129.082 0.000 . 1 . . . A 17 ARG N . 30146 1 204 . 1 1 18 18 DPR CA C 13 61.041 0.000 . 1 . . . A 18 DPR CA . 30146 1 205 . 1 1 18 18 DPR CB C 13 30.435 0.015 . 1 . . . A 18 DPR CB . 30146 1 206 . 1 1 18 18 DPR CD C 13 50.905 0.028 . 1 . . . A 18 DPR CD . 30146 1 207 . 1 1 18 18 DPR CG C 13 27.785 0.000 . 1 . . . A 18 DPR CG . 30146 1 208 . 1 1 18 18 DPR HA H 1 4.742 0.006 . 1 . . . A 18 DPR HA . 30146 1 209 . 1 1 18 18 DPR HB2 H 1 2.292 0.000 . 2 . . . A 18 DPR HB2 . 30146 1 210 . 1 1 18 18 DPR HB3 H 1 1.939 0.000 . 2 . . . A 18 DPR HB3 . 30146 1 211 . 1 1 18 18 DPR HD2 H 1 3.844 0.012 . 2 . . . A 18 DPR HD2 . 30146 1 212 . 1 1 18 18 DPR HD3 H 1 3.575 0.003 . 2 . . . A 18 DPR HD3 . 30146 1 213 . 1 1 18 18 DPR HG2 H 1 2.154 0.000 . 2 . . . A 18 DPR HG2 . 30146 1 214 . 1 1 18 18 DPR HG3 H 1 2.010 0.000 . 2 . . . A 18 DPR HG3 . 30146 1 stop_ save_