data_30140 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 30140 _Entry.Title ; NMR Solution Structure of Designed Peptide NC_EHE_D1 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2016-07-18 _Entry.Accession_date 2016-07-18 _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. . . 30140 2 D. Craik D. J. . . 30140 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'De novo protein' . 30140 'designed peptide' . 30140 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 30140 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 85 30140 '15N chemical shifts' 22 30140 '1H chemical shifts' 185 30140 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 2016-07-18 update BMRB 'update entry citation' 30140 1 . . 2016-09-16 2016-07-18 original author 'original release' 30140 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' 30140 BMRB 30141 'Designed Peptide NC_EEH_D2' 30140 BMRB 30142 'Designed Peptide NC_EEH_D1' 30140 BMRB 30143 'Designed Peptide NC_cHH_D1' 30140 BMRB 30144 'Designed Peptide NC_cHh_DL_D1' 30140 BMRB 30145 'Designed Peptide NC_cHHH_D1' 30140 BMRB 30146 'Designed Peptide NC_cEE_D1' 30140 PDB 5KWO 'BMRB Entry Tracking System' 30140 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 30140 _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. . . . 30140 1 2 V. Mulligan V. K. . . 30140 1 3 C. Bahl C. D. . . 30140 1 4 J. Gilmore J. M. . . 30140 1 5 P. Harvey P. J. . . 30140 1 6 O. Cheneval O. . . . 30140 1 7 G. Buchko G. W. . . 30140 1 8 S. Pulavarti S. V. . . 30140 1 9 Q. Kaas Q. . . . 30140 1 10 A. Eletsky A. . . . 30140 1 11 P. Huang P. S. . . 30140 1 12 W. Johnsen W. A. . . 30140 1 13 P. Greisen P. J. . . 30140 1 14 G. Rocklin G. J. . . 30140 1 15 Y. Song Y. . . . 30140 1 16 T. Linsky T. W. . . 30140 1 17 A. Watkins A. . . . 30140 1 18 S. Rettie S. A. . . 30140 1 19 X. Xu X. . . . 30140 1 20 L. Carter L. P. . . 30140 1 21 R. Bonneau R. . . . 30140 1 22 J. Olson J. M. . . 30140 1 23 E. Coutsias E. . . . 30140 1 24 C. Correnti C. E. . . 30140 1 25 T. Szyperski T. . . . 30140 1 26 D. Craik D. J. . . 30140 1 27 D. Baker D. . . . 30140 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 30140 _Assembly.ID 1 _Assembly.Name 'Designed peptide NC_EHE_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 . . . . . . 30140 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 30140 _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 ; CQTWRXVSPEECRKYKEEYX CVRCTE ; _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 26 _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 3302.740 _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 . 30140 1 2 . GLN . 30140 1 3 . THR . 30140 1 4 . TRP . 30140 1 5 . ARG . 30140 1 6 . DAR . 30140 1 7 . VAL . 30140 1 8 . SER . 30140 1 9 . PRO . 30140 1 10 . GLU . 30140 1 11 . GLU . 30140 1 12 . CYS . 30140 1 13 . ARG . 30140 1 14 . LYS . 30140 1 15 . TYR . 30140 1 16 . LYS . 30140 1 17 . GLU . 30140 1 18 . GLU . 30140 1 19 . TYR . 30140 1 20 . DSG . 30140 1 21 . CYS . 30140 1 22 . VAL . 30140 1 23 . ARG . 30140 1 24 . CYS . 30140 1 25 . THR . 30140 1 26 . GLU . 30140 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 30140 1 . GLN 2 2 30140 1 . THR 3 3 30140 1 . TRP 4 4 30140 1 . ARG 5 5 30140 1 . DAR 6 6 30140 1 . VAL 7 7 30140 1 . SER 8 8 30140 1 . PRO 9 9 30140 1 . GLU 10 10 30140 1 . GLU 11 11 30140 1 . CYS 12 12 30140 1 . ARG 13 13 30140 1 . LYS 14 14 30140 1 . TYR 15 15 30140 1 . LYS 16 16 30140 1 . GLU 17 17 30140 1 . GLU 18 18 30140 1 . TYR 19 19 30140 1 . DSG 20 20 30140 1 . CYS 21 21 30140 1 . VAL 22 22 30140 1 . ARG 23 23 30140 1 . CYS 24 24 30140 1 . THR 25 25 30140 1 . GLU 26 26 30140 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 30140 _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' . . . . . . . . . . . . . . . . . . . . 30140 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 30140 _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' . . . . . . . . . . . . . . . . 30140 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_DAR _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_DAR _Chem_comp.Entry_ID 30140 _Chem_comp.ID DAR _Chem_comp.Provenance PDB _Chem_comp.Name D-ARGININE _Chem_comp.Type 'D-PEPTIDE LINKING' _Chem_comp.BMRB_code DAR _Chem_comp.PDB_code DAR _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 R _Chem_comp.Three_letter_code DAR _Chem_comp.Number_atoms_all 27 _Chem_comp.Number_atoms_nh 12 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/p+1/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 1 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C6 H15 N4 O2' _Chem_comp.Formula_weight 175.209 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag yes _Chem_comp.Model_coordinates_db_code 1CZQ _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID C(CC(C(=O)O)N)CNC(=[NH2+])N SMILES 'OpenEye OEToolkits' 1.5.0 30140 DAR C(C[C@H](C(=O)O)N)CNC(=[NH2+])N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 30140 DAR InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/p+1/t4-/m1/s1 InChI InChI 1.03 30140 DAR N[C@H](CCCNC(N)=[NH2+])C(O)=O SMILES_CANONICAL CACTVS 3.341 30140 DAR N[CH](CCCNC(N)=[NH2+])C(O)=O SMILES CACTVS 3.341 30140 DAR O=C(O)C(N)CCCN\C(=[NH2+])N SMILES ACDLabs 10.04 30140 DAR ODKSFYDXXFIFQN-SCSAIBSYSA-O InChIKey InChI 1.03 30140 DAR 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 [amino-[[(4R)-4-amino-5-hydroxy-5-oxo-pentyl]amino]methylidene]azanium 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 30140 DAR amino{[(4R)-4-amino-4-carboxybutyl]amino}methaniminium 'SYSTEMATIC NAME' ACDLabs 10.04 30140 DAR stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID N N N N . N . . N 0 . . . 1 no no . . . . 17.418 . -6.202 . 32.216 . -2.318 1.786 -0.308 1 . 30140 DAR CA CA CA CA . C . . R 0 . . . 1 no no . . . . 18.673 . -6.893 . 32.489 . -2.260 0.486 0.373 2 . 30140 DAR CB CB CB CB . C . . N 0 . . . 1 no no . . . . 18.480 . -8.408 . 32.369 . -1.023 -0.282 -0.099 3 . 30140 DAR CG CG CG CG . C . . N 0 . . . 1 no no . . . . 18.169 . -8.847 . 30.969 . 0.238 0.463 0.342 4 . 30140 DAR CD CD CD CD . C . . N 0 . . . 1 no no . . . . 19.397 . -8.762 . 30.070 . 1.475 -0.305 -0.130 5 . 30140 DAR NE NE NE NE . N . . N 0 . . . 1 no no . . . . 19.715 . -7.408 . 29.607 . 2.683 0.409 0.292 6 . 30140 DAR CZ CZ CZ CZ . C . . N 0 . . . 1 no no . . . . 20.121 . -7.134 . 28.370 . 3.917 -0.093 -0.019 7 . 30140 DAR NH1 NH1 NH1 NH1 . N . . N 0 . . . 1 no no . . . . 20.248 . -8.118 . 27.481 . 4.020 -1.229 -0.705 8 . 30140 DAR NH2 NH2 NH2 NH2 . N . . N 1 . . . 1 no no . . . . 20.409 . -5.891 . 28.015 . 5.015 0.556 0.365 9 . 30140 DAR C C C C . C . . N 0 . . . 1 no no . . . . 19.313 . -6.582 . 33.833 . -3.499 -0.308 0.047 10 . 30140 DAR O O O O . O . . N 0 . . . 1 no no . . . . 19.994 . -7.423 . 34.421 . -3.870 -1.327 0.838 11 . 30140 DAR OXT OXT OXT OXT . O . . N 0 . . . 1 no yes . . . . 19.100 . -5.379 . 34.342 . -4.157 -0.028 -0.926 12 . 30140 DAR H H H H . H . . N 0 . . . 1 no no . . . . 17.546 . -5.193 . 32.295 . -2.371 1.593 -1.297 13 . 30140 DAR H2 H2 H2 HN2 . H . . N 0 . . . 1 no yes . . . . 16.660 . -6.537 . 32.811 . -3.196 2.210 -0.048 14 . 30140 DAR HA HA HA HA . H . . N 0 . . . 1 no no . . . . 19.378 . -6.505 . 31.717 . -2.201 0.642 1.450 15 . 30140 DAR HB2 HB2 HB2 1HB . H . . N 0 . . . 1 no no . . . . 19.363 . -8.955 . 32.771 . -1.027 -1.281 0.338 16 . 30140 DAR HB3 HB3 HB3 2HB . H . . N 0 . . . 1 no no . . . . 17.702 . -8.768 . 33.082 . -1.037 -0.361 -1.186 17 . 30140 DAR HG2 HG2 HG2 1HG . H . . N 0 . . . 1 no no . . . . 17.721 . -9.868 . 30.951 . 0.242 1.462 -0.095 18 . 30140 DAR HG3 HG3 HG3 2HG . H . . N 0 . . . 1 no no . . . . 17.311 . -8.275 . 30.543 . 0.253 0.542 1.429 19 . 30140 DAR HD2 HD2 HD2 1HD . H . . N 0 . . . 1 no no . . . . 20.280 . -9.218 . 30.574 . 1.471 -1.303 0.307 20 . 30140 DAR HD3 HD3 HD3 2HD . H . . N 0 . . . 1 no no . . . . 19.293 . -9.455 . 29.202 . 1.461 -0.383 -1.217 21 . 30140 DAR HE HE HE HNE . H . . N 0 . . . 1 no no . . . . 20.411 . -7.025 . 30.246 . 2.608 1.236 0.793 22 . 30140 DAR HH11 HH11 HH11 1HH1 . H . . N 0 . . . 0 no no . . . . 20.559 . -7.907 . 26.532 . 3.221 -1.701 -0.985 23 . 30140 DAR HH12 HH12 HH12 2HH1 . H . . N 0 . . . 0 no no . . . . 19.362 . -8.621 . 27.426 . 4.896 -1.584 -0.926 24 . 30140 DAR HH21 HH21 HH21 1HH2 . H . . N 0 . . . 0 no no . . . . 20.311 . -5.137 . 28.695 . 5.890 0.200 0.145 25 . 30140 DAR HH22 HH22 HH22 2HH2 . H . . N 0 . . . 0 no no . . . . 20.720 . -5.680 . 27.066 . 4.940 1.384 0.865 26 . 30140 DAR HXT HXT HXT HXT . H . . N 0 . . . 1 no yes . . . . 19.499 . -5.184 . 35.181 . . . . 27 . 30140 DAR 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 . 30140 DAR 2 . SING N H no N 2 . 30140 DAR 3 . SING N H2 no N 3 . 30140 DAR 4 . SING CA CB no N 4 . 30140 DAR 5 . SING CA C no N 5 . 30140 DAR 6 . SING CA HA no N 6 . 30140 DAR 7 . SING CB CG no N 7 . 30140 DAR 8 . SING CB HB2 no N 8 . 30140 DAR 9 . SING CB HB3 no N 9 . 30140 DAR 10 . SING CG CD no N 10 . 30140 DAR 11 . SING CG HG2 no N 11 . 30140 DAR 12 . SING CG HG3 no N 12 . 30140 DAR 13 . SING CD NE no N 13 . 30140 DAR 14 . SING CD HD2 no N 14 . 30140 DAR 15 . SING CD HD3 no N 15 . 30140 DAR 16 . SING NE CZ no N 16 . 30140 DAR 17 . SING NE HE no N 17 . 30140 DAR 18 . SING CZ NH1 no N 18 . 30140 DAR 19 . DOUB CZ NH2 no N 19 . 30140 DAR 20 . SING NH1 HH11 no N 20 . 30140 DAR 21 . SING NH1 HH12 no N 21 . 30140 DAR 22 . SING NH2 HH21 no N 22 . 30140 DAR 23 . SING NH2 HH22 no N 23 . 30140 DAR 24 . DOUB C O no N 24 . 30140 DAR 25 . SING C OXT no N 25 . 30140 DAR 26 . SING OXT HXT no N 26 . 30140 DAR stop_ save_ save_chem_comp_DSG _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_DSG _Chem_comp.Entry_ID 30140 _Chem_comp.ID DSG _Chem_comp.Provenance PDB _Chem_comp.Name D-ASPARAGINE _Chem_comp.Type 'D-PEPTIDE LINKING' _Chem_comp.BMRB_code DSG _Chem_comp.PDB_code DSG _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 N _Chem_comp.Three_letter_code DSG _Chem_comp.Number_atoms_all 17 _Chem_comp.Number_atoms_nh 9 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/t2-/m1/s1 _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C4 H8 N2 O3' _Chem_comp.Formula_weight 132.118 _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 . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 1T5M _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID C(C(C(=O)O)N)C(=O)N SMILES 'OpenEye OEToolkits' 1.5.0 30140 DSG C([C@H](C(=O)O)N)C(=O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 30140 DSG DCXYFEDJOCDNAF-UWTATZPHSA-N InChIKey InChI 1.03 30140 DSG InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/t2-/m1/s1 InChI InChI 1.03 30140 DSG N[C@H](CC(N)=O)C(O)=O SMILES_CANONICAL CACTVS 3.341 30140 DSG N[CH](CC(N)=O)C(O)=O SMILES CACTVS 3.341 30140 DSG O=C(N)CC(N)C(=O)O SMILES ACDLabs 10.04 30140 DSG stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID '(2R)-2,4-diamino-4-oxo-butanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 30140 DSG D-asparagine 'SYSTEMATIC NAME' ACDLabs 10.04 30140 DSG 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 . . . . 3.388 . -4.181 . 1.786 . 0.856 0.396 0.043 1 . 30140 DSG CA CA CA CA . C . . R 0 . . . 1 no no . . . . 3.907 . -2.888 . 1.256 . 1.491 1.310 -0.872 2 . 30140 DSG C C C C . C . . N 0 . . . 1 no no . . . . 3.208 . -2.284 . -0.013 . 0.564 2.493 -1.081 3 . 30140 DSG O O O O . O . . N 0 . . . 1 no no . . . . 2.968 . -1.076 . -0.019 . -0.146 2.993 -0.219 4 . 30140 DSG CB CB CB CB . C . . N 0 . . . 1 no no . . . . 4.024 . -1.899 . 2.455 . 2.883 1.733 -0.406 5 . 30140 DSG CG CG CG CG . C . . N 0 . . . 1 no no . . . . 2.746 . -1.720 . 3.308 . 3.596 2.635 -1.397 6 . 30140 DSG OD1 OD1 OD1 OD1 . O . . N 0 . . . 1 no no . . . . 2.803 . -1.420 . 4.499 . 3.951 3.776 -1.110 7 . 30140 DSG ND2 ND2 ND2 ND2 . N . . N 0 . . . 1 no no . . . . 1.573 . -1.908 . 2.722 . 3.816 2.047 -2.621 8 . 30140 DSG OXT OXT OXT OXT . O . . N 0 . . . 1 no yes . . . . . . . . . . 0.576 2.926 -2.369 9 . 30140 DSG H H H H . H . . N 0 . . . 1 no no . . . . 2.656 . -4.194 . 2.505 . -0.123 0.507 0.243 10 . 30140 DSG H2 H2 H2 HN2 . H . . N 0 . . . 1 no yes . . . . 3.391 . -4.875 . 1.038 . 1.431 -0.200 0.615 11 . 30140 DSG HA HA HA HA . H . . N 0 . . . 1 no no . . . . 4.954 . -3.086 . 0.961 . 1.566 0.762 -1.819 12 . 30140 DSG HB2 HB2 HB2 1HB . H . . N 0 . . . 1 no no . . . . 4.840 . -2.209 . 3.133 . 3.516 0.849 -0.262 13 . 30140 DSG HB3 HB3 HB3 2HB . H . . N 0 . . . 1 no no . . . . 4.353 . -0.904 . 2.090 . 2.823 2.240 0.564 14 . 30140 DSG HD21 HD21 HD21 1HD2 . H . . N 0 . . . 0 no no . . . . 1.582 . -2.082 . 1.711 . 4.289 2.551 -3.364 15 . 30140 DSG HD22 HD22 HD22 2HD2 . H . . N 0 . . . 0 no no . . . . 0.747 . -1.867 . 3.330 . 3.521 1.099 -2.832 16 . 30140 DSG HXT HXT HXT HXT . H . . N 0 . . . 1 no yes . . . . -0.423 . 0.365 . -0.768 . -0.028 3.674 -2.563 17 . 30140 DSG 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 . 30140 DSG 2 . SING N H no N 2 . 30140 DSG 3 . SING N H2 no N 3 . 30140 DSG 4 . SING CA C no N 4 . 30140 DSG 5 . SING CA CB no N 5 . 30140 DSG 6 . SING CA HA no N 6 . 30140 DSG 7 . DOUB C O no N 7 . 30140 DSG 8 . SING C OXT no N 8 . 30140 DSG 9 . SING CB CG no N 9 . 30140 DSG 10 . SING CB HB2 no N 10 . 30140 DSG 11 . SING CB HB3 no N 11 . 30140 DSG 12 . DOUB CG OD1 no N 12 . 30140 DSG 13 . SING CG ND2 no N 13 . 30140 DSG 14 . SING ND2 HD21 no N 14 . 30140 DSG 15 . SING ND2 HD22 no N 15 . 30140 DSG 16 . SING OXT HXT no N 16 . 30140 DSG stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 30140 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details '1.0 mg/mL design peptide NC_EHE_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_EHE_D1' 'natural abundance' . . 1 $entity_1 . . 1.0 . . mg/mL . . . . 30140 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 30140 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details '1.0 mg/mL design peptide NC_EHE_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_EHE_D1' 'natural abundance' . . 1 $entity_1 . . 1.0 . . mg/mL . . . . 30140 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 30140 _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 30140 1 pressure 1 . . 30140 1 temperature 298 0.1 K 30140 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 30140 _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' . . 30140 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 30140 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 30140 _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' . . 30140 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure calculation' 30140 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 30140 _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 . . 30140 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 30140 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 30140 _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' . . 30140 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 30140 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 30140 _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 30140 _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 . . . 30140 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 30140 _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 . . . . . . . . . . . . . . . . 30140 1 2 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30140 1 3 '2D 1H-1H NOESY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30140 1 4 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30140 1 5 '2D 1H-13C HSQC' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30140 1 6 '2D ECOSY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30140 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 30140 _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 . . . . . 30140 1 H 1 DSS 'methyl protons' . . . . ppm 0.000 internal direct 1.0 . . . . . 30140 1 N 15 DSS 'methyl protons' . . . . ppm 0.000 internal indirect 0.10132912 . . . . . 30140 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 30140 _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' . . . 30140 1 2 '2D 1H-1H NOESY' . . . 30140 1 3 '2D 1H-15N HSQC' . . . 30140 1 4 '2D 1H-13C HSQC' . . . 30140 1 5 '2D 1H-13C HSQC' . . . 30140 1 6 '2D 1H-1H NOESY' . . . 30140 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 4.390 0.007 . 1 . . . A 1 CYS HA . 30140 1 2 . 1 1 1 1 CYS HB2 H 1 3.126 0.007 . 2 . . . A 1 CYS HB2 . 30140 1 3 . 1 1 1 1 CYS HB3 H 1 3.124 0.007 . 2 . . . A 1 CYS HB3 . 30140 1 4 . 1 1 1 1 CYS CA C 13 56.294 0.000 . 1 . . . A 1 CYS CA . 30140 1 5 . 1 1 1 1 CYS CB C 13 45.578 0.000 . 1 . . . A 1 CYS CB . 30140 1 6 . 1 1 2 2 GLN H H 1 8.297 0.003 . 1 . . . A 2 GLN H . 30140 1 7 . 1 1 2 2 GLN HA H 1 4.423 0.005 . 1 . . . A 2 GLN HA . 30140 1 8 . 1 1 2 2 GLN HB2 H 1 1.772 0.007 . 2 . . . A 2 GLN HB2 . 30140 1 9 . 1 1 2 2 GLN HB3 H 1 1.864 0.004 . 2 . . . A 2 GLN HB3 . 30140 1 10 . 1 1 2 2 GLN HG2 H 1 2.016 0.006 . 2 . . . A 2 GLN HG2 . 30140 1 11 . 1 1 2 2 GLN HG3 H 1 2.028 0.011 . 2 . . . A 2 GLN HG3 . 30140 1 12 . 1 1 2 2 GLN HE21 H 1 7.049 0.001 . 1 . . . A 2 GLN HE21 . 30140 1 13 . 1 1 2 2 GLN HE22 H 1 6.057 0.000 . 1 . . . A 2 GLN HE22 . 30140 1 14 . 1 1 2 2 GLN CA C 13 55.575 0.000 . 1 . . . A 2 GLN CA . 30140 1 15 . 1 1 2 2 GLN CB C 13 31.255 0.023 . 1 . . . A 2 GLN CB . 30140 1 16 . 1 1 2 2 GLN CG C 13 33.318 0.004 . 1 . . . A 2 GLN CG . 30140 1 17 . 1 1 2 2 GLN N N 15 123.972 0.000 . 1 . . . A 2 GLN N . 30140 1 18 . 1 1 2 2 GLN NE2 N 15 110.232 0.000 . 1 . . . A 2 GLN NE2 . 30140 1 19 . 1 1 3 3 THR H H 1 8.435 0.002 . 1 . . . A 3 THR H . 30140 1 20 . 1 1 3 3 THR HA H 1 5.032 0.004 . 1 . . . A 3 THR HA . 30140 1 21 . 1 1 3 3 THR HB H 1 3.811 0.002 . 1 . . . A 3 THR HB . 30140 1 22 . 1 1 3 3 THR HG21 H 1 1.021 0.002 . 1 . . . A 3 THR HG21 . 30140 1 23 . 1 1 3 3 THR HG22 H 1 1.021 0.002 . 1 . . . A 3 THR HG22 . 30140 1 24 . 1 1 3 3 THR HG23 H 1 1.021 0.002 . 1 . . . A 3 THR HG23 . 30140 1 25 . 1 1 3 3 THR CA C 13 61.957 0.000 . 1 . . . A 3 THR CA . 30140 1 26 . 1 1 3 3 THR CB C 13 70.207 0.000 . 1 . . . A 3 THR CB . 30140 1 27 . 1 1 3 3 THR CG2 C 13 21.398 0.000 . 1 . . . A 3 THR CG2 . 30140 1 28 . 1 1 3 3 THR N N 15 119.332 0.000 . 1 . . . A 3 THR N . 30140 1 29 . 1 1 4 4 TRP H H 1 8.943 0.002 . 1 . . . A 4 TRP H . 30140 1 30 . 1 1 4 4 TRP HA H 1 4.622 0.003 . 1 . . . A 4 TRP HA . 30140 1 31 . 1 1 4 4 TRP HB2 H 1 2.860 0.007 . 2 . . . A 4 TRP HB2 . 30140 1 32 . 1 1 4 4 TRP HB3 H 1 3.155 0.004 . 2 . . . A 4 TRP HB3 . 30140 1 33 . 1 1 4 4 TRP HD1 H 1 6.903 0.005 . 1 . . . A 4 TRP HD1 . 30140 1 34 . 1 1 4 4 TRP HE1 H 1 9.272 0.001 . 1 . . . A 4 TRP HE1 . 30140 1 35 . 1 1 4 4 TRP HE3 H 1 7.416 0.004 . 1 . . . A 4 TRP HE3 . 30140 1 36 . 1 1 4 4 TRP HZ2 H 1 6.858 0.002 . 1 . . . A 4 TRP HZ2 . 30140 1 37 . 1 1 4 4 TRP HZ3 H 1 6.856 0.006 . 1 . . . A 4 TRP HZ3 . 30140 1 38 . 1 1 4 4 TRP HH2 H 1 6.751 0.004 . 1 . . . A 4 TRP HH2 . 30140 1 39 . 1 1 4 4 TRP CA C 13 57.027 0.000 . 1 . . . A 4 TRP CA . 30140 1 40 . 1 1 4 4 TRP CB C 13 32.489 0.008 . 1 . . . A 4 TRP CB . 30140 1 41 . 1 1 4 4 TRP CD1 C 13 125.005 0.000 . 1 . . . A 4 TRP CD1 . 30140 1 42 . 1 1 4 4 TRP CE3 C 13 120.406 0.000 . 1 . . . A 4 TRP CE3 . 30140 1 43 . 1 1 4 4 TRP CZ2 C 13 114.162 0.000 . 1 . . . A 4 TRP CZ2 . 30140 1 44 . 1 1 4 4 TRP CZ3 C 13 121.550 0.000 . 1 . . . A 4 TRP CZ3 . 30140 1 45 . 1 1 4 4 TRP CH2 C 13 124.248 0.000 . 1 . . . A 4 TRP CH2 . 30140 1 46 . 1 1 5 5 ARG H H 1 8.649 0.004 . 1 . . . A 5 ARG H . 30140 1 47 . 1 1 5 5 ARG HA H 1 4.925 0.004 . 1 . . . A 5 ARG HA . 30140 1 48 . 1 1 5 5 ARG HB2 H 1 1.608 0.007 . 2 . . . A 5 ARG HB2 . 30140 1 49 . 1 1 5 5 ARG HB3 H 1 1.707 0.003 . 2 . . . A 5 ARG HB3 . 30140 1 50 . 1 1 5 5 ARG HG2 H 1 1.441 0.005 . 2 . . . A 5 ARG HG2 . 30140 1 51 . 1 1 5 5 ARG HG3 H 1 1.511 0.003 . 2 . . . A 5 ARG HG3 . 30140 1 52 . 1 1 5 5 ARG HD2 H 1 3.116 0.001 . 1 . . . A 5 ARG HD2 . 30140 1 53 . 1 1 5 5 ARG HD3 H 1 3.116 0.001 . 1 . . . A 5 ARG HD3 . 30140 1 54 . 1 1 5 5 ARG HE H 1 7.369 0.001 . 1 . . . A 5 ARG HE . 30140 1 55 . 1 1 5 5 ARG CA C 13 54.784 0.000 . 1 . . . A 5 ARG CA . 30140 1 56 . 1 1 5 5 ARG CB C 13 32.087 0.014 . 1 . . . A 5 ARG CB . 30140 1 57 . 1 1 5 5 ARG CG C 13 27.413 0.000 . 1 . . . A 5 ARG CG . 30140 1 58 . 1 1 6 6 DAR H H 1 8.456 0.001 . 1 . . . A 6 DAR H . 30140 1 59 . 1 1 6 6 DAR CA C 13 58.502 0.000 . 1 . . . A 6 DAR CA . 30140 1 60 . 1 1 6 6 DAR CB C 13 30.759 0.000 . 1 . . . A 6 DAR CB . 30140 1 61 . 1 1 6 6 DAR CG C 13 27.434 0.012 . 1 . . . A 6 DAR CG . 30140 1 62 . 1 1 6 6 DAR HA H 1 4.147 0.003 . 1 . . . A 6 DAR HA . 30140 1 63 . 1 1 6 6 DAR HB2 H 1 1.921 0.003 . 1 . . . A 6 DAR HB2 . 30140 1 64 . 1 1 6 6 DAR HB3 H 1 1.921 0.003 . 1 . . . A 6 DAR HB3 . 30140 1 65 . 1 1 6 6 DAR HD2 H 1 3.246 0.003 . 1 . . . A 6 DAR HD2 . 30140 1 66 . 1 1 6 6 DAR HD3 H 1 3.246 0.003 . 1 . . . A 6 DAR HD3 . 30140 1 67 . 1 1 6 6 DAR HE H 1 7.367 0.001 . 1 . . . A 6 DAR HE . 30140 1 68 . 1 1 6 6 DAR HG2 H 1 1.718 0.002 . 2 . . . A 6 DAR HG2 . 30140 1 69 . 1 1 6 6 DAR HG3 H 1 1.648 0.008 . 2 . . . A 6 DAR HG3 . 30140 1 70 . 1 1 7 7 VAL H H 1 8.167 0.002 . 1 . . . A 7 VAL H . 30140 1 71 . 1 1 7 7 VAL HA H 1 4.725 0.006 . 1 . . . A 7 VAL HA . 30140 1 72 . 1 1 7 7 VAL HB H 1 2.276 0.004 . 1 . . . A 7 VAL HB . 30140 1 73 . 1 1 7 7 VAL HG11 H 1 1.066 0.007 . 1 . . . A 7 VAL HG11 . 30140 1 74 . 1 1 7 7 VAL HG12 H 1 1.066 0.007 . 1 . . . A 7 VAL HG12 . 30140 1 75 . 1 1 7 7 VAL HG13 H 1 1.066 0.007 . 1 . . . A 7 VAL HG13 . 30140 1 76 . 1 1 7 7 VAL HG21 H 1 0.948 0.006 . 1 . . . A 7 VAL HG21 . 30140 1 77 . 1 1 7 7 VAL HG22 H 1 0.948 0.006 . 1 . . . A 7 VAL HG22 . 30140 1 78 . 1 1 7 7 VAL HG23 H 1 0.948 0.006 . 1 . . . A 7 VAL HG23 . 30140 1 79 . 1 1 7 7 VAL CA C 13 60.881 0.000 . 1 . . . A 7 VAL CA . 30140 1 80 . 1 1 7 7 VAL CB C 13 34.207 0.000 . 1 . . . A 7 VAL CB . 30140 1 81 . 1 1 7 7 VAL CG1 C 13 22.866 0.000 . 1 . . . A 7 VAL CG1 . 30140 1 82 . 1 1 7 7 VAL CG2 C 13 19.415 0.000 . 1 . . . A 7 VAL CG2 . 30140 1 83 . 1 1 7 7 VAL N N 15 111.997 0.000 . 1 . . . A 7 VAL N . 30140 1 84 . 1 1 8 8 SER H H 1 8.523 0.001 . 1 . . . A 8 SER H . 30140 1 85 . 1 1 8 8 SER HA H 1 4.740 0.008 . 1 . . . A 8 SER HA . 30140 1 86 . 1 1 8 8 SER HB2 H 1 4.001 0.004 . 2 . . . A 8 SER HB2 . 30140 1 87 . 1 1 8 8 SER HB3 H 1 4.408 0.002 . 2 . . . A 8 SER HB3 . 30140 1 88 . 1 1 8 8 SER CA C 13 59.254 0.000 . 1 . . . A 8 SER CA . 30140 1 89 . 1 1 8 8 SER CB C 13 63.035 0.019 . 1 . . . A 8 SER CB . 30140 1 90 . 1 1 8 8 SER N N 15 115.184 0.000 . 1 . . . A 8 SER N . 30140 1 91 . 1 1 9 9 PRO HA H 1 4.275 0.003 . 1 . . . A 9 PRO HA . 30140 1 92 . 1 1 9 9 PRO HB2 H 1 1.925 0.002 . 2 . . . A 9 PRO HB2 . 30140 1 93 . 1 1 9 9 PRO HB3 H 1 2.400 0.002 . 2 . . . A 9 PRO HB3 . 30140 1 94 . 1 1 9 9 PRO HG2 H 1 2.056 0.003 . 2 . . . A 9 PRO HG2 . 30140 1 95 . 1 1 9 9 PRO HG3 H 1 2.226 0.003 . 2 . . . A 9 PRO HG3 . 30140 1 96 . 1 1 9 9 PRO HD2 H 1 3.931 0.002 . 1 . . . A 9 PRO HD2 . 30140 1 97 . 1 1 9 9 PRO HD3 H 1 3.931 0.002 . 1 . . . A 9 PRO HD3 . 30140 1 98 . 1 1 9 9 PRO CA C 13 65.828 0.000 . 1 . . . A 9 PRO CA . 30140 1 99 . 1 1 9 9 PRO CB C 13 31.753 0.002 . 1 . . . A 9 PRO CB . 30140 1 100 . 1 1 9 9 PRO CG C 13 27.983 0.027 . 1 . . . A 9 PRO CG . 30140 1 101 . 1 1 9 9 PRO CD C 13 50.330 0.000 . 1 . . . A 9 PRO CD . 30140 1 102 . 1 1 10 10 GLU H H 1 8.454 0.002 . 1 . . . A 10 GLU H . 30140 1 103 . 1 1 10 10 GLU HA H 1 3.977 0.006 . 1 . . . A 10 GLU HA . 30140 1 104 . 1 1 10 10 GLU HB2 H 1 1.915 0.007 . 2 . . . A 10 GLU HB2 . 30140 1 105 . 1 1 10 10 GLU HB3 H 1 2.058 0.014 . 2 . . . A 10 GLU HB3 . 30140 1 106 . 1 1 10 10 GLU HG2 H 1 2.331 0.001 . 2 . . . A 10 GLU HG2 . 30140 1 107 . 1 1 10 10 GLU HG3 H 1 2.431 0.002 . 2 . . . A 10 GLU HG3 . 30140 1 108 . 1 1 10 10 GLU CA C 13 59.242 0.000 . 1 . . . A 10 GLU CA . 30140 1 109 . 1 1 10 10 GLU CB C 13 27.762 0.008 . 1 . . . A 10 GLU CB . 30140 1 110 . 1 1 10 10 GLU CG C 13 33.670 0.043 . 1 . . . A 10 GLU CG . 30140 1 111 . 1 1 11 11 GLU H H 1 7.750 0.002 . 1 . . . A 11 GLU H . 30140 1 112 . 1 1 11 11 GLU HA H 1 3.718 0.006 . 1 . . . A 11 GLU HA . 30140 1 113 . 1 1 11 11 GLU HB2 H 1 2.130 0.001 . 1 . . . A 11 GLU HB2 . 30140 1 114 . 1 1 11 11 GLU HB3 H 1 2.130 0.001 . 1 . . . A 11 GLU HB3 . 30140 1 115 . 1 1 11 11 GLU HG2 H 1 2.190 0.002 . 1 . . . A 11 GLU HG2 . 30140 1 116 . 1 1 11 11 GLU HG3 H 1 2.190 0.002 . 1 . . . A 11 GLU HG3 . 30140 1 117 . 1 1 11 11 GLU CA C 13 58.136 0.000 . 1 . . . A 11 GLU CA . 30140 1 118 . 1 1 11 11 GLU CB C 13 28.140 0.000 . 1 . . . A 11 GLU CB . 30140 1 119 . 1 1 11 11 GLU CG C 13 33.635 0.000 . 1 . . . A 11 GLU CG . 30140 1 120 . 1 1 11 11 GLU N N 15 120.949 0.000 . 1 . . . A 11 GLU N . 30140 1 121 . 1 1 12 12 CYS H H 1 8.479 0.002 . 1 . . . A 12 CYS H . 30140 1 122 . 1 1 12 12 CYS HA H 1 3.925 0.003 . 1 . . . A 12 CYS HA . 30140 1 123 . 1 1 12 12 CYS HB2 H 1 3.033 0.007 . 2 . . . A 12 CYS HB2 . 30140 1 124 . 1 1 12 12 CYS HB3 H 1 3.243 0.002 . 2 . . . A 12 CYS HB3 . 30140 1 125 . 1 1 12 12 CYS CB C 13 41.097 0.007 . 1 . . . A 12 CYS CB . 30140 1 126 . 1 1 12 12 CYS N N 15 117.672 0.000 . 1 . . . A 12 CYS N . 30140 1 127 . 1 1 13 13 ARG H H 1 7.767 0.003 . 1 . . . A 13 ARG H . 30140 1 128 . 1 1 13 13 ARG HA H 1 3.900 0.003 . 1 . . . A 13 ARG HA . 30140 1 129 . 1 1 13 13 ARG HB2 H 1 1.856 0.001 . 1 . . . A 13 ARG HB2 . 30140 1 130 . 1 1 13 13 ARG HB3 H 1 1.856 0.001 . 1 . . . A 13 ARG HB3 . 30140 1 131 . 1 1 13 13 ARG HG2 H 1 1.557 0.001 . 2 . . . A 13 ARG HG2 . 30140 1 132 . 1 1 13 13 ARG HG3 H 1 1.748 0.000 . 2 . . . A 13 ARG HG3 . 30140 1 133 . 1 1 13 13 ARG HD2 H 1 3.193 0.001 . 1 . . . A 13 ARG HD2 . 30140 1 134 . 1 1 13 13 ARG HD3 H 1 3.193 0.001 . 1 . . . A 13 ARG HD3 . 30140 1 135 . 1 1 13 13 ARG HE H 1 7.313 0.000 . 1 . . . A 13 ARG HE . 30140 1 136 . 1 1 13 13 ARG CA C 13 59.693 0.000 . 1 . . . A 13 ARG CA . 30140 1 137 . 1 1 13 13 ARG CB C 13 30.010 0.000 . 1 . . . A 13 ARG CB . 30140 1 138 . 1 1 13 13 ARG CG C 13 27.629 0.023 . 1 . . . A 13 ARG CG . 30140 1 139 . 1 1 13 13 ARG N N 15 117.137 0.000 . 1 . . . A 13 ARG N . 30140 1 140 . 1 1 14 14 LYS H H 1 7.461 0.001 . 1 . . . A 14 LYS H . 30140 1 141 . 1 1 14 14 LYS HA H 1 3.968 0.004 . 1 . . . A 14 LYS HA . 30140 1 142 . 1 1 14 14 LYS HB2 H 1 1.684 0.006 . 2 . . . A 14 LYS HB2 . 30140 1 143 . 1 1 14 14 LYS HB3 H 1 1.685 0.006 . 2 . . . A 14 LYS HB3 . 30140 1 144 . 1 1 14 14 LYS HG2 H 1 1.190 0.006 . 2 . . . A 14 LYS HG2 . 30140 1 145 . 1 1 14 14 LYS HG3 H 1 1.369 0.003 . 2 . . . A 14 LYS HG3 . 30140 1 146 . 1 1 14 14 LYS HD2 H 1 1.533 0.011 . 1 . . . A 14 LYS HD2 . 30140 1 147 . 1 1 14 14 LYS HD3 H 1 1.533 0.011 . 1 . . . A 14 LYS HD3 . 30140 1 148 . 1 1 14 14 LYS HE2 H 1 2.814 0.000 . 1 . . . A 14 LYS HE2 . 30140 1 149 . 1 1 14 14 LYS HE3 H 1 2.814 0.000 . 1 . . . A 14 LYS HE3 . 30140 1 150 . 1 1 14 14 LYS CA C 13 59.121 0.000 . 1 . . . A 14 LYS CA . 30140 1 151 . 1 1 14 14 LYS CB C 13 31.540 0.000 . 1 . . . A 14 LYS CB . 30140 1 152 . 1 1 14 14 LYS CG C 13 24.656 0.000 . 1 . . . A 14 LYS CG . 30140 1 153 . 1 1 14 14 LYS CD C 13 28.839 0.000 . 1 . . . A 14 LYS CD . 30140 1 154 . 1 1 14 14 LYS N N 15 120.244 0.000 . 1 . . . A 14 LYS N . 30140 1 155 . 1 1 15 15 TYR H H 1 8.182 0.001 . 1 . . . A 15 TYR H . 30140 1 156 . 1 1 15 15 TYR HA H 1 4.464 0.003 . 1 . . . A 15 TYR HA . 30140 1 157 . 1 1 15 15 TYR HB2 H 1 2.846 0.010 . 1 . . . A 15 TYR HB2 . 30140 1 158 . 1 1 15 15 TYR HB3 H 1 2.846 0.010 . 1 . . . A 15 TYR HB3 . 30140 1 159 . 1 1 15 15 TYR HD1 H 1 6.424 0.002 . 3 . . . A 15 TYR HD1 . 30140 1 160 . 1 1 15 15 TYR HD2 H 1 6.424 0.002 . 3 . . . A 15 TYR HD2 . 30140 1 161 . 1 1 15 15 TYR HE1 H 1 6.249 0.002 . 3 . . . A 15 TYR HE1 . 30140 1 162 . 1 1 15 15 TYR HE2 H 1 6.249 0.002 . 3 . . . A 15 TYR HE2 . 30140 1 163 . 1 1 15 15 TYR CA C 13 59.097 0.000 . 1 . . . A 15 TYR CA . 30140 1 164 . 1 1 15 15 TYR CB C 13 36.775 0.000 . 1 . . . A 15 TYR CB . 30140 1 165 . 1 1 15 15 TYR CD1 C 13 130.814 0.000 . 3 . . . A 15 TYR CD1 . 30140 1 166 . 1 1 15 15 TYR CD2 C 13 130.814 0.000 . 3 . . . A 15 TYR CD2 . 30140 1 167 . 1 1 15 15 TYR CE1 C 13 117.204 0.000 . 3 . . . A 15 TYR CE1 . 30140 1 168 . 1 1 15 15 TYR CE2 C 13 117.204 0.000 . 3 . . . A 15 TYR CE2 . 30140 1 169 . 1 1 15 15 TYR N N 15 119.394 0.000 . 1 . . . A 15 TYR N . 30140 1 170 . 1 1 16 16 LYS H H 1 8.558 0.000 . 1 . . . A 16 LYS H . 30140 1 171 . 1 1 16 16 LYS HA H 1 4.100 0.004 . 1 . . . A 16 LYS HA . 30140 1 172 . 1 1 16 16 LYS HB2 H 1 1.973 0.005 . 2 . . . A 16 LYS HB2 . 30140 1 173 . 1 1 16 16 LYS HB3 H 1 2.028 0.007 . 2 . . . A 16 LYS HB3 . 30140 1 174 . 1 1 16 16 LYS HG2 H 1 1.540 0.000 . 2 . . . A 16 LYS HG2 . 30140 1 175 . 1 1 16 16 LYS HG3 H 1 1.704 0.006 . 2 . . . A 16 LYS HG3 . 30140 1 176 . 1 1 16 16 LYS HD2 H 1 1.706 0.001 . 2 . . . A 16 LYS HD2 . 30140 1 177 . 1 1 16 16 LYS HD3 H 1 1.769 0.000 . 2 . . . A 16 LYS HD3 . 30140 1 178 . 1 1 16 16 LYS HE2 H 1 3.075 0.001 . 1 . . . A 16 LYS HE2 . 30140 1 179 . 1 1 16 16 LYS HE3 H 1 3.075 0.001 . 1 . . . A 16 LYS HE3 . 30140 1 180 . 1 1 16 16 LYS HZ1 H 1 7.608 0.001 . 1 . . . A 16 LYS HZ1 . 30140 1 181 . 1 1 16 16 LYS HZ2 H 1 7.608 0.001 . 1 . . . A 16 LYS HZ2 . 30140 1 182 . 1 1 16 16 LYS HZ3 H 1 7.608 0.001 . 1 . . . A 16 LYS HZ3 . 30140 1 183 . 1 1 16 16 LYS CA C 13 59.926 0.000 . 1 . . . A 16 LYS CA . 30140 1 184 . 1 1 16 16 LYS CB C 13 32.562 0.001 . 1 . . . A 16 LYS CB . 30140 1 185 . 1 1 16 16 LYS CG C 13 26.065 0.005 . 1 . . . A 16 LYS CG . 30140 1 186 . 1 1 16 16 LYS CD C 13 29.710 0.017 . 1 . . . A 16 LYS CD . 30140 1 187 . 1 1 16 16 LYS N N 15 121.585 0.000 . 1 . . . A 16 LYS N . 30140 1 188 . 1 1 17 17 GLU H H 1 7.816 0.002 . 1 . . . A 17 GLU H . 30140 1 189 . 1 1 17 17 GLU HA H 1 4.080 0.005 . 1 . . . A 17 GLU HA . 30140 1 190 . 1 1 17 17 GLU HB2 H 1 2.184 0.015 . 1 . . . A 17 GLU HB2 . 30140 1 191 . 1 1 17 17 GLU HB3 H 1 2.184 0.015 . 1 . . . A 17 GLU HB3 . 30140 1 192 . 1 1 17 17 GLU HG2 H 1 2.470 0.005 . 2 . . . A 17 GLU HG2 . 30140 1 193 . 1 1 17 17 GLU HG3 H 1 2.586 0.004 . 2 . . . A 17 GLU HG3 . 30140 1 194 . 1 1 17 17 GLU CA C 13 58.224 0.000 . 1 . . . A 17 GLU CA . 30140 1 195 . 1 1 17 17 GLU CB C 13 32.533 0.000 . 1 . . . A 17 GLU CB . 30140 1 196 . 1 1 17 17 GLU CG C 13 33.307 0.025 . 1 . . . A 17 GLU CG . 30140 1 197 . 1 1 17 17 GLU N N 15 117.153 0.000 . 1 . . . A 17 GLU N . 30140 1 198 . 1 1 18 18 GLU H H 1 7.736 0.003 . 1 . . . A 18 GLU H . 30140 1 199 . 1 1 18 18 GLU HA H 1 4.058 0.004 . 1 . . . A 18 GLU HA . 30140 1 200 . 1 1 18 18 GLU HB2 H 1 1.503 0.005 . 2 . . . A 18 GLU HB2 . 30140 1 201 . 1 1 18 18 GLU HB3 H 1 1.816 0.003 . 2 . . . A 18 GLU HB3 . 30140 1 202 . 1 1 18 18 GLU HG2 H 1 1.816 0.002 . 1 . . . A 18 GLU HG2 . 30140 1 203 . 1 1 18 18 GLU HG3 H 1 1.816 0.002 . 1 . . . A 18 GLU HG3 . 30140 1 204 . 1 1 18 18 GLU CA C 13 57.535 0.000 . 1 . . . A 18 GLU CA . 30140 1 205 . 1 1 18 18 GLU CB C 13 29.498 0.025 . 1 . . . A 18 GLU CB . 30140 1 206 . 1 1 18 18 GLU CG C 13 32.616 0.000 . 1 . . . A 18 GLU CG . 30140 1 207 . 1 1 18 18 GLU N N 15 116.271 0.000 . 1 . . . A 18 GLU N . 30140 1 208 . 1 1 19 19 TYR H H 1 8.525 0.001 . 1 . . . A 19 TYR H . 30140 1 209 . 1 1 19 19 TYR HA H 1 4.827 0.005 . 1 . . . A 19 TYR HA . 30140 1 210 . 1 1 19 19 TYR HB2 H 1 2.695 0.003 . 2 . . . A 19 TYR HB2 . 30140 1 211 . 1 1 19 19 TYR HB3 H 1 3.250 0.005 . 2 . . . A 19 TYR HB3 . 30140 1 212 . 1 1 19 19 TYR HD1 H 1 7.247 0.002 . 3 . . . A 19 TYR HD1 . 30140 1 213 . 1 1 19 19 TYR HD2 H 1 7.247 0.002 . 3 . . . A 19 TYR HD2 . 30140 1 214 . 1 1 19 19 TYR HE1 H 1 6.751 0.004 . 3 . . . A 19 TYR HE1 . 30140 1 215 . 1 1 19 19 TYR HE2 H 1 6.751 0.004 . 3 . . . A 19 TYR HE2 . 30140 1 216 . 1 1 19 19 TYR CA C 13 58.437 0.000 . 1 . . . A 19 TYR CA . 30140 1 217 . 1 1 19 19 TYR CB C 13 39.809 0.004 . 1 . . . A 19 TYR CB . 30140 1 218 . 1 1 19 19 TYR CD1 C 13 133.163 0.000 . 3 . . . A 19 TYR CD1 . 30140 1 219 . 1 1 19 19 TYR CD2 C 13 133.163 0.000 . 3 . . . A 19 TYR CD2 . 30140 1 220 . 1 1 19 19 TYR CE1 C 13 118.304 0.000 . 3 . . . A 19 TYR CE1 . 30140 1 221 . 1 1 19 19 TYR CE2 C 13 118.304 0.000 . 3 . . . A 19 TYR CE2 . 30140 1 222 . 1 1 19 19 TYR N N 15 119.759 0.000 . 1 . . . A 19 TYR N . 30140 1 223 . 1 1 20 20 DSG H H 1 8.290 0.001 . 1 . . . A 20 DSG H . 30140 1 224 . 1 1 20 20 DSG N N 15 120.332 0.000 . 1 . . . A 20 DSG N . 30140 1 225 . 1 1 20 20 DSG CA C 13 52.911 0.000 . 1 . . . A 20 DSG CA . 30140 1 226 . 1 1 20 20 DSG CB C 13 38.210 0.006 . 1 . . . A 20 DSG CB . 30140 1 227 . 1 1 20 20 DSG HA H 1 4.875 0.006 . 1 . . . A 20 DSG HA . 30140 1 228 . 1 1 20 20 DSG HB2 H 1 2.971 0.005 . 2 . . . A 20 DSG HB2 . 30140 1 229 . 1 1 20 20 DSG HB3 H 1 2.860 0.005 . 2 . . . A 20 DSG HB3 . 30140 1 230 . 1 1 20 20 DSG HD21 H 1 7.402 0.001 . 1 . . . A 20 DSG HD21 . 30140 1 231 . 1 1 20 20 DSG HD22 H 1 6.931 0.001 . 1 . . . A 20 DSG HD22 . 30140 1 232 . 1 1 20 20 DSG ND2 N 15 114.247 0.015 . 1 . . . A 20 DSG ND2 . 30140 1 233 . 1 1 21 21 CYS H H 1 8.407 0.001 . 1 . . . A 21 CYS H . 30140 1 234 . 1 1 21 21 CYS HA H 1 4.690 0.005 . 1 . . . A 21 CYS HA . 30140 1 235 . 1 1 21 21 CYS HB2 H 1 3.265 0.005 . 2 . . . A 21 CYS HB2 . 30140 1 236 . 1 1 21 21 CYS HB3 H 1 3.460 0.003 . 2 . . . A 21 CYS HB3 . 30140 1 237 . 1 1 21 21 CYS CA C 13 57.017 0.000 . 1 . . . A 21 CYS CA . 30140 1 238 . 1 1 21 21 CYS CB C 13 41.812 0.048 . 1 . . . A 21 CYS CB . 30140 1 239 . 1 1 21 21 CYS N N 15 122.412 0.000 . 1 . . . A 21 CYS N . 30140 1 240 . 1 1 22 22 VAL H H 1 8.541 0.004 . 1 . . . A 22 VAL H . 30140 1 241 . 1 1 22 22 VAL HA H 1 5.122 0.004 . 1 . . . A 22 VAL HA . 30140 1 242 . 1 1 22 22 VAL HB H 1 2.113 0.006 . 1 . . . A 22 VAL HB . 30140 1 243 . 1 1 22 22 VAL HG11 H 1 1.065 0.005 . 1 . . . A 22 VAL HG11 . 30140 1 244 . 1 1 22 22 VAL HG12 H 1 1.065 0.005 . 1 . . . A 22 VAL HG12 . 30140 1 245 . 1 1 22 22 VAL HG13 H 1 1.065 0.005 . 1 . . . A 22 VAL HG13 . 30140 1 246 . 1 1 22 22 VAL HG21 H 1 0.960 0.006 . 1 . . . A 22 VAL HG21 . 30140 1 247 . 1 1 22 22 VAL HG22 H 1 0.960 0.006 . 1 . . . A 22 VAL HG22 . 30140 1 248 . 1 1 22 22 VAL HG23 H 1 0.960 0.006 . 1 . . . A 22 VAL HG23 . 30140 1 249 . 1 1 22 22 VAL CA C 13 60.767 0.000 . 1 . . . A 22 VAL CA . 30140 1 250 . 1 1 22 22 VAL CB C 13 36.955 0.000 . 1 . . . A 22 VAL CB . 30140 1 251 . 1 1 22 22 VAL CG1 C 13 22.855 0.000 . 1 . . . A 22 VAL CG1 . 30140 1 252 . 1 1 22 22 VAL CG2 C 13 21.605 0.000 . 1 . . . A 22 VAL CG2 . 30140 1 253 . 1 1 22 22 VAL N N 15 126.979 0.000 . 1 . . . A 22 VAL N . 30140 1 254 . 1 1 23 23 ARG H H 1 8.855 0.001 . 1 . . . A 23 ARG H . 30140 1 255 . 1 1 23 23 ARG HA H 1 4.697 0.006 . 1 . . . A 23 ARG HA . 30140 1 256 . 1 1 23 23 ARG HB2 H 1 1.810 0.006 . 1 . . . A 23 ARG HB2 . 30140 1 257 . 1 1 23 23 ARG HB3 H 1 1.810 0.006 . 1 . . . A 23 ARG HB3 . 30140 1 258 . 1 1 23 23 ARG HG2 H 1 1.552 0.005 . 2 . . . A 23 ARG HG2 . 30140 1 259 . 1 1 23 23 ARG HG3 H 1 1.599 0.008 . 2 . . . A 23 ARG HG3 . 30140 1 260 . 1 1 23 23 ARG HD2 H 1 3.139 0.007 . 1 . . . A 23 ARG HD2 . 30140 1 261 . 1 1 23 23 ARG HD3 H 1 3.139 0.007 . 1 . . . A 23 ARG HD3 . 30140 1 262 . 1 1 23 23 ARG HE H 1 7.125 0.001 . 1 . . . A 23 ARG HE . 30140 1 263 . 1 1 23 23 ARG CA C 13 54.773 0.000 . 1 . . . A 23 ARG CA . 30140 1 264 . 1 1 23 23 ARG CB C 13 31.871 0.000 . 1 . . . A 23 ARG CB . 30140 1 265 . 1 1 23 23 ARG N N 15 125.463 0.000 . 1 . . . A 23 ARG N . 30140 1 266 . 1 1 24 24 CYS H H 1 8.985 0.001 . 1 . . . A 24 CYS H . 30140 1 267 . 1 1 24 24 CYS HA H 1 5.454 0.002 . 1 . . . A 24 CYS HA . 30140 1 268 . 1 1 24 24 CYS HB2 H 1 3.032 0.002 . 2 . . . A 24 CYS HB2 . 30140 1 269 . 1 1 24 24 CYS HB3 H 1 3.752 0.004 . 2 . . . A 24 CYS HB3 . 30140 1 270 . 1 1 24 24 CYS CA C 13 53.832 0.000 . 1 . . . A 24 CYS CA . 30140 1 271 . 1 1 24 24 CYS CB C 13 46.157 0.016 . 1 . . . A 24 CYS CB . 30140 1 272 . 1 1 24 24 CYS N N 15 123.140 0.000 . 1 . . . A 24 CYS N . 30140 1 273 . 1 1 25 25 THR H H 1 8.641 0.001 . 1 . . . A 25 THR H . 30140 1 274 . 1 1 25 25 THR HA H 1 4.725 0.008 . 1 . . . A 25 THR HA . 30140 1 275 . 1 1 25 25 THR HB H 1 4.372 0.007 . 1 . . . A 25 THR HB . 30140 1 276 . 1 1 25 25 THR HG21 H 1 1.150 0.001 . 1 . . . A 25 THR HG21 . 30140 1 277 . 1 1 25 25 THR HG22 H 1 1.150 0.001 . 1 . . . A 25 THR HG22 . 30140 1 278 . 1 1 25 25 THR HG23 H 1 1.150 0.001 . 1 . . . A 25 THR HG23 . 30140 1 279 . 1 1 25 25 THR CA C 13 60.856 0.000 . 1 . . . A 25 THR CA . 30140 1 280 . 1 1 25 25 THR CB C 13 70.685 0.000 . 1 . . . A 25 THR CB . 30140 1 281 . 1 1 25 25 THR CG2 C 13 21.267 0.000 . 1 . . . A 25 THR CG2 . 30140 1 282 . 1 1 25 25 THR N N 15 116.553 0.000 . 1 . . . A 25 THR N . 30140 1 283 . 1 1 26 26 GLU H H 1 8.399 0.002 . 1 . . . A 26 GLU H . 30140 1 284 . 1 1 26 26 GLU HA H 1 4.426 0.002 . 1 . . . A 26 GLU HA . 30140 1 285 . 1 1 26 26 GLU HB2 H 1 1.967 0.008 . 2 . . . A 26 GLU HB2 . 30140 1 286 . 1 1 26 26 GLU HB3 H 1 2.232 0.003 . 2 . . . A 26 GLU HB3 . 30140 1 287 . 1 1 26 26 GLU HG2 H 1 2.419 0.006 . 2 . . . A 26 GLU HG2 . 30140 1 288 . 1 1 26 26 GLU HG3 H 1 2.437 0.015 . 2 . . . A 26 GLU HG3 . 30140 1 289 . 1 1 26 26 GLU CA C 13 56.711 0.000 . 1 . . . A 26 GLU CA . 30140 1 290 . 1 1 26 26 GLU CB C 13 29.610 0.006 . 1 . . . A 26 GLU CB . 30140 1 291 . 1 1 26 26 GLU CG C 13 33.509 0.000 . 1 . . . A 26 GLU CG . 30140 1 292 . 1 1 26 26 GLU N N 15 126.567 0.000 . 1 . . . A 26 GLU N . 30140 1 stop_ save_