data_15000 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 15000 _Entry.Title ; Solution structure of chicken villin headpiece subdomain containing a fluorinated side chain in the core ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2006-09-07 _Entry.Accession_date 2006-09-07 _Entry.Last_release_date 2006-09-07 _Entry.Original_release_date 2006-09-07 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.6.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.2.6.0 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 Claudia Cornilescu . C. . . 15000 2 Gabriel Cornilescu . . . . 15000 3 Erik Hadley . B. . . 15000 4 Samuel Gellman . H. . . 15000 5 John Markley . L. . . 15000 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID 1 'not applicable' 'not applicable' . 15000 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID VHP . 15000 'chicken villin headpiece' . 15000 'fluorinated Phe' . 15000 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 15000 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 77 15000 '15N chemical shifts' 40 15000 '1H chemical shifts' 223 15000 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 . . 2008-07-17 2006-09-06 update BMRB 'complete entry citation' 15000 1 . . 2006-10-20 2006-09-06 original author 'original release' 15000 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2JM0 'BMRB Entry Tracking System' 15000 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 15000 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 17123960 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Solution structure of a small protein containing a fluorinated side chain in the core. ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Protein Sci.' _Citation.Journal_name_full . _Citation.Journal_volume 16 _Citation.Journal_issue 1 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 14 _Citation.Page_last 19 _Citation.Year 2007 _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 Gabriel Cornilescu . . . . 15000 1 2 Erik Hadley . B. . . 15000 1 3 Matthew Woll . G. . . 15000 1 4 John Markley . L. . . 15000 1 5 Samuel Gellman . H. . . 15000 1 6 Claudia Cornilescu . C. . . 15000 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 15000 _Assembly.ID 1 _Assembly.Name F5-Phe-cVHP _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state 'all free' _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 F5-Phe-cVHP 1 $F5-Phe-cVHP K . yes native no no . . . 15000 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_F5-Phe-cVHP _Entity.Sf_category entity _Entity.Sf_framecode F5-Phe-cVHP _Entity.Entry_ID 15000 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name F5-Phe-cVHP _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 ; LSDEDFRAVXGMTRSAFANL PLWRQQNLRRERGLF ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 35 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method man _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _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 . LEU . 15000 1 2 . SER . 15000 1 3 . ASP . 15000 1 4 . GLU . 15000 1 5 . ASP . 15000 1 6 . PHE . 15000 1 7 . ARG . 15000 1 8 . ALA . 15000 1 9 . VAL . 15000 1 10 . PHF . 15000 1 11 . GLY . 15000 1 12 . MET . 15000 1 13 . THR . 15000 1 14 . ARG . 15000 1 15 . SER . 15000 1 16 . ALA . 15000 1 17 . PHE . 15000 1 18 . ALA . 15000 1 19 . ASN . 15000 1 20 . LEU . 15000 1 21 . PRO . 15000 1 22 . LEU . 15000 1 23 . TRP . 15000 1 24 . ARG . 15000 1 25 . GLN . 15000 1 26 . GLN . 15000 1 27 . ASN . 15000 1 28 . LEU . 15000 1 29 . ARG . 15000 1 30 . ARG . 15000 1 31 . GLU . 15000 1 32 . ARG . 15000 1 33 . GLY . 15000 1 34 . LEU . 15000 1 35 . PHE . 15000 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 . LEU 1 1 15000 1 . SER 2 2 15000 1 . ASP 3 3 15000 1 . GLU 4 4 15000 1 . ASP 5 5 15000 1 . PHE 6 6 15000 1 . ARG 7 7 15000 1 . ALA 8 8 15000 1 . VAL 9 9 15000 1 . PHF 10 10 15000 1 . GLY 11 11 15000 1 . MET 12 12 15000 1 . THR 13 13 15000 1 . ARG 14 14 15000 1 . SER 15 15 15000 1 . ALA 16 16 15000 1 . PHE 17 17 15000 1 . ALA 18 18 15000 1 . ASN 19 19 15000 1 . LEU 20 20 15000 1 . PRO 21 21 15000 1 . LEU 22 22 15000 1 . TRP 23 23 15000 1 . ARG 24 24 15000 1 . GLN 25 25 15000 1 . GLN 26 26 15000 1 . ASN 27 27 15000 1 . LEU 28 28 15000 1 . ARG 29 29 15000 1 . ARG 30 30 15000 1 . GLU 31 31 15000 1 . ARG 32 32 15000 1 . GLY 33 33 15000 1 . LEU 34 34 15000 1 . PHE 35 35 15000 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 15000 _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 $F5-Phe-cVHP . 9031 organism . 'Gallus gallus' chicken . . Eukaryota Metazoa Gallus gallus . . . . . . . . . . . . . 15000 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 15000 _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 $F5-Phe-cVHP . 'chemical synthesis' . . . . . . . . . . . . . . . . 15000 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_PHF _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_PHF _Chem_comp.Entry_ID 15000 _Chem_comp.ID PHF _Chem_comp.Provenance PDB _Chem_comp.Name 'HF-OXO-PHOSPHATE CLUSTER PHF' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code PHF _Chem_comp.Ambiguous_flag yes _Chem_comp.Initial_date 2002-11-12 _Chem_comp.Modified_date 2008-10-14 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code PHF _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _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 'H11 Hf5 O23 P' _Chem_comp.Formula_weight 1302.497 _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 1O7T _Chem_comp.Processing_site PDBe _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Thu Sep 29 18:11:24 2011 ; _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID ; InChI=1/5Hf.H3O4P.11H2O.8O/c;;;;;1-5(2,3)4;;;;;;;;;;;;;;;;;;;/h;;;;;(H3,1,2,3,4);11*1H2;;;;;;;;/q2*+2;2*+3;+4;;;;;;;;;;;;;;;;;;;;/p-14/f5Hf.O4P.11HO.8O/h;;;;;;11*1h;;;;;;;;/q5m;-3;11*-1;;;;;;;;/rH11Hf5O23P/c6-1(7,8)18-4(13,14,15)21-2(9)20-3(10,11,12)23-5(16,19-1,24-4,27(2)3,28(1,2)4)26-29(17,22-2)25-3/h6-16H/t29-/m0/s1 ; InChI InChI 1.02b 15000 PHF O[Hf]12(O[Hf]34(O15[Hf]67(O3)(OP8(=O)O[Hf]9(O6)(O7[Hf]5(O8)(O2)(O9)(O4)O)(O)(O)O)O)(O)(O)O)(O)O SMILES 'OpenEye OEToolkits' 1.5.0 15000 PHF O[Hf]12(O[Hf]34([O@@]15[Hf]67(O3)(O[P@@]8(=O)O[Hf]9(O6)([O@@]7[Hf]5(O8)(O2)(O9)(O4)O)(O)(O)O)O)(O)(O)O)(O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 15000 PHF O[Hf]1|234O[P@@]5(=O)O[Hf]6(O)(O)(O)(O1)O|2[Hf]78(O)(O5)(O[Hf]9(O)(O)(O)O[Hf](O)(O)(O)(O3)(O7)[O]489)O6 SMILES_CANONICAL CACTVS 3.341 15000 PHF O[Hf]1|234O[P]5(=O)O[Hf]6(O)(O)(O)(O1)O|2[Hf]78(O)(O5)(O[Hf]9(O)(O)(O)O[Hf](O)(O)(O)(O3)(O7)[O]489)O6 SMILES CACTVS 3.341 15000 PHF YWHPABBSPOVOJT-VIEZALNEDS InChIKey InChI 1.02b 15000 PHF 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 HFA . HFA . . HF . . N 0 . . . . no no . . . . -10.501 . -11.870 . 9.645 . . . . 1 . 15000 PHF O01 . O01 . . O . . N 0 . . . . no no . . . . -12.002 . -10.296 . 9.470 . . . . 2 . 15000 PHF O02 . O02 . . O . . N 0 . . . . no no . . . . -9.956 . -9.953 . 8.205 . . . . 3 . 15000 PHF OAE . OAE . . O . . N 0 . . . . no no . . . . -12.170 . -12.520 . 11.479 . . . . 4 . 15000 PHF OA1 . OA1 . . O . . N 0 . . . . no no . . . . -9.667 . -13.395 . 11.503 . . . . 5 . 15000 PHF OAB . OAB . . O . . N 0 . . . . no no . . . . -9.016 . -12.344 . 7.790 . . . . 6 . 15000 PHF HFB . HFB . . HF . . N 0 . . . . no no . . . . -8.403 . -10.013 . 6.328 . . . . 7 . 15000 PHF OBC . OBC . . O . . N 0 . . . . no no . . . . -8.343 . -8.519 . 7.275 . . . . 8 . 15000 PHF OBD . OBD . . O . . N 0 . . . . no no . . . . -10.586 . -9.832 . 5.454 . . . . 9 . 15000 PHF OB1 . OB1 . . O . . N 0 . . . . no no . . . . -8.860 . -11.153 . 4.513 . . . . 10 . 15000 PHF OB2 . OB2 . . O . . N 0 . . . . no no . . . . -7.761 . -8.191 . 5.154 . . . . 11 . 15000 PHF OB3 . OB3 . . O . . N 0 . . . . no no . . . . -6.314 . -10.223 . 5.936 . . . . 12 . 15000 PHF HFC . HFC . . HF . . N 0 . . . . no no . . . . -9.716 . -7.728 . 8.810 . . . . 13 . 15000 PHF OCD . OCD . . O . . N 0 . . . . no no . . . . -11.589 . -8.261 . 7.690 . . . . 14 . 15000 PHF OC1 . OC1 . . O . . N 0 . . . . no no . . . . -9.817 . -5.539 . 7.218 . . . . 15 . 15000 PHF OC2 . OC2 . . O . . N 0 . . . . no no . . . . -11.744 . -6.277 . 9.857 . . . . 16 . 15000 PHF OC3 . OC3 . . O . . N 0 . . . . no no . . . . -11.139 . -8.431 . 10.856 . . . . 17 . 15000 PHF HFD . HFD . . HF . . N 0 . . . . no no . . . . -12.341 . -10.006 . 7.235 . . . . 18 . 15000 PHF ODE . ODE . . O . . N 0 . . . . no no . . . . -14.617 . -9.798 . 8.255 . . . . 19 . 15000 PHF OD1 . OD1 . . O . . N 0 . . . . no no . . . . -13.816 . -9.231 . 5.783 . . . . 20 . 15000 PHF HFE . HFE . . HF . . N 0 . . . . no no . . . . -13.921 . -11.199 . 10.204 . . . . 21 . 15000 PHF OE1 . OE1 . . O . . N 0 . . . . no no . . . . -13.239 . -9.314 . 11.836 . . . . 22 . 15000 PHF OE2 . OE2 . . O . . N 0 . . . . no no . . . . -16.073 . -10.979 . 10.131 . . . . 23 . 15000 PHF OE3 . OE3 . . O . . N 0 . . . . no no . . . . -14.661 . -12.870 . 12.026 . . . . 24 . 15000 PHF P . P . . P . . R 0 . . . . no no . . . . -12.912 . -13.507 . 7.720 . . . . 25 . 15000 PHF O1 . O1 . . O . . N 0 . . . . no no . . . . -13.862 . -12.789 . 8.791 . . . . 26 . 15000 PHF O2 . O2 . . O . . N 0 . . . . no no . . . . -12.719 . -12.107 . 6.837 . . . . 27 . 15000 PHF O3 . O3 . . O . . N 0 . . . . no no . . . . -11.675 . -13.469 . 8.437 . . . . 28 . 15000 PHF O4 . O4 . . O . . N 0 . . . . no no . . . . -13.265 . -14.826 . 6.958 . . . . 29 . 15000 PHF HA11 . HA11 . . H . . N 0 . . . . no no . . . . -8.677 . -13.395 . 11.503 . . . . 30 . 15000 PHF HB11 . HB11 . . H . . N 0 . . . . no no . . . . -7.870 . -11.153 . 4.513 . . . . 31 . 15000 PHF HB21 . HB21 . . H . . N 0 . . . . no no . . . . -6.771 . -8.191 . 5.154 . . . . 32 . 15000 PHF HB31 . HB31 . . H . . N 0 . . . . no no . . . . -5.324 . -10.223 . 5.936 . . . . 33 . 15000 PHF HC11 . HC11 . . H . . N 0 . . . . no no . . . . -8.827 . -5.539 . 7.218 . . . . 34 . 15000 PHF HC21 . HC21 . . H . . N 0 . . . . no no . . . . -10.754 . -6.277 . 9.857 . . . . 35 . 15000 PHF HC31 . HC31 . . H . . N 0 . . . . no no . . . . -10.149 . -8.431 . 10.856 . . . . 36 . 15000 PHF HD11 . HD11 . . H . . N 0 . . . . no no . . . . -12.826 . -9.231 . 5.783 . . . . 37 . 15000 PHF HE11 . HE11 . . H . . N 0 . . . . no no . . . . -12.249 . -9.314 . 11.836 . . . . 38 . 15000 PHF HE21 . HE21 . . H . . N 0 . . . . no no . . . . -15.083 . -10.979 . 10.131 . . . . 39 . 15000 PHF HE31 . HE31 . . H . . N 0 . . . . no no . . . . -13.671 . -12.870 . 12.026 . . . . 40 . 15000 PHF 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 HFA O01 no N 1 . 15000 PHF 2 . SING HFA O02 no N 2 . 15000 PHF 3 . SING HFA OAE no N 3 . 15000 PHF 4 . SING HFA OA1 no N 4 . 15000 PHF 5 . SING HFA OAB no N 5 . 15000 PHF 6 . SING HFA O3 no N 6 . 15000 PHF 7 . SING O01 HFD no N 7 . 15000 PHF 8 . SING O01 HFE no N 8 . 15000 PHF 9 . SING O02 HFB no N 9 . 15000 PHF 10 . SING O02 HFC no N 10 . 15000 PHF 11 . SING O02 HFD no N 11 . 15000 PHF 12 . SING OAE HFE no N 12 . 15000 PHF 13 . SING OA1 HA11 no N 13 . 15000 PHF 14 . SING OAB HFB no N 14 . 15000 PHF 15 . SING HFB OBC no N 15 . 15000 PHF 16 . SING HFB OBD no N 16 . 15000 PHF 17 . SING HFB OB1 no N 17 . 15000 PHF 18 . SING HFB OB2 no N 18 . 15000 PHF 19 . SING HFB OB3 no N 19 . 15000 PHF 20 . SING OBC HFC no N 20 . 15000 PHF 21 . SING OBD HFD no N 21 . 15000 PHF 22 . SING OB1 HB11 no N 22 . 15000 PHF 23 . SING OB2 HB21 no N 23 . 15000 PHF 24 . SING OB3 HB31 no N 24 . 15000 PHF 25 . SING HFC OCD no N 25 . 15000 PHF 26 . SING HFC OC1 no N 26 . 15000 PHF 27 . SING HFC OC2 no N 27 . 15000 PHF 28 . SING HFC OC3 no N 28 . 15000 PHF 29 . SING OCD HFD no N 29 . 15000 PHF 30 . SING OC1 HC11 no N 30 . 15000 PHF 31 . SING OC2 HC21 no N 31 . 15000 PHF 32 . SING OC3 HC31 no N 32 . 15000 PHF 33 . SING HFD ODE no N 33 . 15000 PHF 34 . SING HFD OD1 no N 34 . 15000 PHF 35 . SING HFD O2 no N 35 . 15000 PHF 36 . SING ODE HFE no N 36 . 15000 PHF 37 . SING OD1 HD11 no N 37 . 15000 PHF 38 . SING HFE OE1 no N 38 . 15000 PHF 39 . SING HFE OE2 no N 39 . 15000 PHF 40 . SING HFE OE3 no N 40 . 15000 PHF 41 . SING HFE O1 no N 41 . 15000 PHF 42 . SING OE1 HE11 no N 42 . 15000 PHF 43 . SING OE2 HE21 no N 43 . 15000 PHF 44 . SING OE3 HE31 no N 44 . 15000 PHF 45 . SING P O1 no N 45 . 15000 PHF 46 . SING P O2 no N 46 . 15000 PHF 47 . SING P O3 no N 47 . 15000 PHF 48 . DOUB P O4 no N 48 . 15000 PHF stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_unlabeled_sample _Sample.Sf_category sample _Sample.Sf_framecode unlabeled_sample _Sample.Entry_ID 15000 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _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 F5-Phe-cVHP 'natural abundance' . . 1 $F5-Phe-cVHP . . 4 . . mM . . . . 15000 1 stop_ save_ save_selectively_labeled_sample _Sample.Sf_category sample _Sample.Sf_framecode selectively_labeled_sample _Sample.Entry_ID 15000 _Sample.ID 2 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _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 F5-Phe-cVHP '[15N]-Ala, Phe, Leu' . . 1 $F5-Phe-cVHP . . 2 . . mM . . . . 15000 2 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions _Sample_condition_list.Entry_ID 15000 _Sample_condition_list.ID 1 _Sample_condition_list.Name . _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 10 . mM 15000 1 pH 5.0 0.1 pH 15000 1 pressure 1 . atm 15000 1 temperature 298 0.2 K 15000 1 stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 15000 _Software.ID 1 _Software.Type . _Software.Name NMRPipe _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'F Delaglio, S Grzesiek, GW Vuister, G Zhu, J Pfeifer and A Bax' . . 15000 1 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . processing 15000 1 stop_ save_ save_PIPP _Software.Sf_category software _Software.Sf_framecode PIPP _Software.Entry_ID 15000 _Software.ID 2 _Software.Type . _Software.Name PIPP _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'D Garrett' . . 15000 2 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'chemical shift assignment' 15000 2 . 'data analysis' 15000 2 . 'peak picking' 15000 2 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 15000 _Software.ID 3 _Software.Type . _Software.Name SPARKY _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'T Goddard' . . 15000 3 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'chemical shift assignment' 15000 3 stop_ save_ save_CYANA _Software.Sf_category software _Software.Sf_framecode CYANA _Software.Entry_ID 15000 _Software.ID 4 _Software.Type . _Software.Name CYANA _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'P Guntert, C Mumenthaler and K Wuthrich' . . 15000 4 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'structure solution' 15000 4 stop_ save_ save_X-PLOR_NIH _Software.Sf_category software _Software.Sf_framecode X-PLOR_NIH _Software.Entry_ID 15000 _Software.ID 5 _Software.Type . _Software.Name 'X-PLOR NIH' _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'CD Schwieters, JJ Kuszewski, N Tjandra and GM Clore' . . 15000 5 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . refinement 15000 5 . 'structure solution' 15000 5 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 15000 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details 'QNP room temperature probe' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 15000 _NMR_spectrometer.ID 2 _NMR_spectrometer.Name . _NMR_spectrometer.Details 'cryogenic probe' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_spectrometer_3 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_3 _NMR_spectrometer.Entry_ID 15000 _NMR_spectrometer.ID 3 _NMR_spectrometer.Name . _NMR_spectrometer.Details 'cryogenic probe' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 750 save_ save_spectrometer_4 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_4 _NMR_spectrometer.Entry_ID 15000 _NMR_spectrometer.ID 4 _NMR_spectrometer.Name . _NMR_spectrometer.Details 'cryogenic probe' _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_5 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_5 _NMR_spectrometer.Entry_ID 15000 _NMR_spectrometer.ID 5 _NMR_spectrometer.Name . _NMR_spectrometer.Details 'cryogenic probe' _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_spectrometer_6 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_6 _NMR_spectrometer.Entry_ID 15000 _NMR_spectrometer.ID 6 _NMR_spectrometer.Name . _NMR_spectrometer.Details 'room temperature probe' _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 900 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 15000 _NMR_spectrometer_list.ID 1 _NMR_spectrometer_list.Name . loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker Avance . 500 'QNP room temperature probe' . . 15000 1 2 spectrometer_2 Bruker Avance . 500 'cryogenic probe' . . 15000 1 3 spectrometer_3 Bruker Avance . 750 'cryogenic probe' . . 15000 1 4 spectrometer_4 Varian INOVA . 600 'cryogenic probe' . . 15000 1 5 spectrometer_5 Varian INOVA . 800 'cryogenic probe' . . 15000 1 6 spectrometer_6 Varian INOVA . 900 'room temperature probe' . . 15000 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 15000 _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-15N HSQC' no . . . . . . . . . . 1 $unlabeled_sample isotropic . . 1 $sample_conditions . . . . . . . . . . . . . . . . . . . . . 15000 1 2 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $unlabeled_sample isotropic . . 1 $sample_conditions . . . 4 $spectrometer_4 . . . . . . . . . . . . . . . . 15000 1 3 '2D COSY' no . . . . . . . . . . 1 $unlabeled_sample isotropic . . 1 $sample_conditions . . . 4 $spectrometer_4 . . . . . . . . . . . . . . . . 15000 1 4 '2D TOCSY' no . . . . . . . . . . 1 $unlabeled_sample isotropic . . 1 $sample_conditions . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 15000 1 5 '2D NOESY' no . . . . . . . . . . 1 $unlabeled_sample isotropic . . 1 $sample_conditions . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 15000 1 6 '2D 1H-15N HSQC' no . . . . . . . . . . 2 $selectively_labeled_sample isotropic . . 1 $sample_conditions . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 15000 1 7 '2D HNCO' no . . . . . . . . . . 2 $selectively_labeled_sample isotropic . . 1 $sample_conditions . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 15000 1 8 '2D HNCACB' no . . . . . . . . . . 2 $selectively_labeled_sample isotropic . . 1 $sample_conditions . . . 5 $spectrometer_5 . . . . . . . . . . . . . . . . 15000 1 9 '2D HNHA' no . . . . . . . . . . 2 $selectively_labeled_sample isotropic . . 1 $sample_conditions . . . 5 $spectrometer_5 . . . . . . . . . . . . . . . . 15000 1 10 '2D HNHB' no . . . . . . . . . . 2 $selectively_labeled_sample isotropic . . 1 $sample_conditions . . . 5 $spectrometer_5 . . . . . . . . . . . . . . . . 15000 1 11 19F-HOESY no . . . . . . . . . . 1 $unlabeled_sample isotropic . . 1 $sample_conditions . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15000 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 15000 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name . _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.00 . indirect 0.251449530 . . . . . 15000 1 H 1 H2O protons . . . . ppm 4.773 internal direct 1.0 . . . . . 15000 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 . indirect 0.101329118 . . . . . 15000 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 15000 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' 1 $unlabeled_sample isotropic 15000 1 2 '2D 1H-13C HSQC' 1 $unlabeled_sample isotropic 15000 1 3 '2D COSY' 1 $unlabeled_sample isotropic 15000 1 4 '2D TOCSY' 1 $unlabeled_sample isotropic 15000 1 5 '2D NOESY' 1 $unlabeled_sample isotropic 15000 1 7 '2D HNCO' 2 $selectively_labeled_sample isotropic 15000 1 8 '2D HNCACB' 2 $selectively_labeled_sample isotropic 15000 1 9 '2D HNHA' 2 $selectively_labeled_sample isotropic 15000 1 10 '2D HNHB' 2 $selectively_labeled_sample isotropic 15000 1 11 19F-HOESY 1 $unlabeled_sample isotropic 15000 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 2 2 SER H H 1 9.3070 0.01 . . . . . . . 2 SER H . 15000 1 2 . 1 . 1 2 2 SER HA H 1 4.5970 0.01 . . . . . . . 2 SER HA . 15000 1 3 . 1 . 1 2 2 SER HB2 H 1 4.3010 0.01 . . . . . . . 2 SER HB2 . 15000 1 4 . 1 . 1 2 2 SER HB3 H 1 4.0550 0.01 . . . . . . . 2 SER HB3 . 15000 1 5 . 1 . 1 2 2 SER CB C 13 64.6000 0.1 . . . . . . . 2 SER CB . 15000 1 6 . 1 . 1 2 2 SER N N 15 121.5800 0.1 . . . . . . . 2 SER N . 15000 1 7 . 1 . 1 3 3 ASP H H 1 8.0740 0.01 . . . . . . . 3 ASP H . 15000 1 8 . 1 . 1 3 3 ASP HA H 1 4.5580 0.01 . . . . . . . 3 ASP HA . 15000 1 9 . 1 . 1 3 3 ASP HB2 H 1 2.835 0.01 . . . . . . . 3 ASP HB2 . 15000 1 10 . 1 . 1 3 3 ASP HB3 H 1 2.754 0.01 . . . . . . . 3 ASP HB3 . 15000 1 11 . 1 . 1 3 3 ASP CA C 13 57.6400 0.1 . . . . . . . 3 ASP CA . 15000 1 12 . 1 . 1 3 3 ASP N N 15 121.1040 0.1 . . . . . . . 3 ASP N . 15000 1 13 . 1 . 1 4 4 GLU H H 1 8.6520 0.01 . . . . . . . 4 GLU H . 15000 1 14 . 1 . 1 4 4 GLU HA H 1 4.1420 0.01 . . . . . . . 4 GLU HA . 15000 1 15 . 1 . 1 4 4 GLU HB2 H 1 2.0520 0.01 . . . . . . . 4 GLU HB2 . 15000 1 16 . 1 . 1 4 4 GLU HB3 H 1 2.0320 0.01 . . . . . . . 4 GLU HB3 . 15000 1 17 . 1 . 1 4 4 GLU HG2 H 1 2.4540 0.01 . . . . . . . 4 GLU HG2 . 15000 1 18 . 1 . 1 4 4 GLU CB C 13 28.1200 0.1 . . . . . . . 4 GLU CB . 15000 1 19 . 1 . 1 4 4 GLU CG C 13 33.2720 0.1 . . . . . . . 4 GLU CG . 15000 1 20 . 1 . 1 4 4 GLU N N 15 119.8900 0.1 . . . . . . . 4 GLU N . 15000 1 21 . 1 . 1 5 5 ASP H H 1 9.1190 0.01 . . . . . . . 5 ASP H . 15000 1 22 . 1 . 1 5 5 ASP HA H 1 4.4690 0.01 . . . . . . . 5 ASP HA . 15000 1 23 . 1 . 1 5 5 ASP HB2 H 1 2.758 0.01 . . . . . . . 5 ASP HB . 15000 1 24 . 1 . 1 5 5 ASP HB3 H 1 2.758 0.01 . . . . . . . 5 ASP HB . 15000 1 25 . 1 . 1 5 5 ASP C C 13 179.7560 0.1 . . . . . . . 5 ASP C . 15000 1 26 . 1 . 1 5 5 ASP CA C 13 55.6860 0.1 . . . . . . . 5 ASP CA . 15000 1 27 . 1 . 1 5 5 ASP N N 15 122.3110 0.1 . . . . . . . 5 ASP N . 15000 1 28 . 1 . 1 6 6 PHE H H 1 8.7160 0.01 . . . . . . . 6 PHE H . 15000 1 29 . 1 . 1 6 6 PHE HA H 1 3.9020 0.01 . . . . . . . 6 PHE HA . 15000 1 30 . 1 . 1 6 6 PHE HB2 H 1 3.2940 0.01 . . . . . . . 6 PHE HB2 . 15000 1 31 . 1 . 1 6 6 PHE HB3 H 1 2.9960 0.01 . . . . . . . 6 PHE HB3 . 15000 1 32 . 1 . 1 6 6 PHE HD1 H 1 7.1650 0.01 . . . . . . . 6 PHE HD1 . 15000 1 33 . 1 . 1 6 6 PHE HE1 H 1 7.2450 0.01 . . . . . . . 6 PHE HE1 . 15000 1 34 . 1 . 1 6 6 PHE HZ H 1 7.1350 0.01 . . . . . . . 6 PHE HZ . 15000 1 35 . 1 . 1 6 6 PHE CA C 13 61.4620 0.1 . . . . . . . 6 PHE CA . 15000 1 36 . 1 . 1 6 6 PHE CB C 13 39.7600 0.1 . . . . . . . 6 PHE CB . 15000 1 37 . 1 . 1 6 6 PHE N N 15 121.4090 0.1 . . . . . . . 6 PHE N . 15000 1 38 . 1 . 1 7 7 ARG H H 1 8.3170 0.01 . . . . . . . 7 ARG H . 15000 1 39 . 1 . 1 7 7 ARG HA H 1 3.9360 0.01 . . . . . . . 7 ARG HA . 15000 1 40 . 1 . 1 7 7 ARG HB2 H 1 2.1160 0.01 . . . . . . . 7 ARG HB2 . 15000 1 41 . 1 . 1 7 7 ARG HB3 H 1 1.9990 0.01 . . . . . . . 7 ARG HB3 . 15000 1 42 . 1 . 1 7 7 ARG HG2 H 1 1.9080 0.01 . . . . . . . 7 ARG HG2 . 15000 1 43 . 1 . 1 7 7 ARG HG3 H 1 1.7080 0.01 . . . . . . . 7 ARG HG3 . 15000 1 44 . 1 . 1 7 7 ARG HD2 H 1 3.2910 0.01 . . . . . . . 7 ARG HD2 . 15000 1 45 . 1 . 1 7 7 ARG HD3 H 1 3.2470 0.01 . . . . . . . 7 ARG HD3 . 15000 1 46 . 1 . 1 7 7 ARG HE H 1 7.5260 0.01 . . . . . . . 7 ARG HE . 15000 1 47 . 1 . 1 7 7 ARG C C 13 182.0030 0.1 . . . . . . . 7 ARG C . 15000 1 48 . 1 . 1 7 7 ARG CA C 13 58.7600 0.1 . . . . . . . 7 ARG CA . 15000 1 49 . 1 . 1 7 7 ARG N N 15 119.0710 0.1 . . . . . . . 7 ARG N . 15000 1 50 . 1 . 1 7 7 ARG NE N 15 118.6700 0.1 . . . . . . . 7 ARG NE . 15000 1 51 . 1 . 1 8 8 ALA H H 1 7.5950 0.01 . . . . . . . 8 ALA H . 15000 1 52 . 1 . 1 8 8 ALA HA H 1 4.1320 0.01 . . . . . . . 8 ALA HA . 15000 1 53 . 1 . 1 8 8 ALA HB1 H 1 1.4960 0.01 . . . . . . . 8 ALA HB . 15000 1 54 . 1 . 1 8 8 ALA HB2 H 1 1.4960 0.01 . . . . . . . 8 ALA HB . 15000 1 55 . 1 . 1 8 8 ALA HB3 H 1 1.4960 0.01 . . . . . . . 8 ALA HB . 15000 1 56 . 1 . 1 8 8 ALA CA C 13 54.6650 0.1 . . . . . . . 8 ALA CA . 15000 1 57 . 1 . 1 8 8 ALA CB C 13 18.6300 0.1 . . . . . . . 8 ALA CB . 15000 1 58 . 1 . 1 8 8 ALA N N 15 121.6840 0.1 . . . . . . . 8 ALA N . 15000 1 59 . 1 . 1 9 9 VAL H H 1 8.1380 0.01 . . . . . . . 9 VAL H . 15000 1 60 . 1 . 1 9 9 VAL HA H 1 3.6640 0.01 . . . . . . . 9 VAL HA . 15000 1 61 . 1 . 1 9 9 VAL HB H 1 1.6960 0.01 . . . . . . . 9 VAL HB . 15000 1 62 . 1 . 1 9 9 VAL HG11 H 1 0.8810 0.01 . . . . . . . 9 VAL HG1 . 15000 1 63 . 1 . 1 9 9 VAL HG12 H 1 0.8810 0.01 . . . . . . . 9 VAL HG1 . 15000 1 64 . 1 . 1 9 9 VAL HG13 H 1 0.8810 0.01 . . . . . . . 9 VAL HG1 . 15000 1 65 . 1 . 1 9 9 VAL HG21 H 1 0.3660 0.01 . . . . . . . 9 VAL HG2 . 15000 1 66 . 1 . 1 9 9 VAL HG22 H 1 0.3660 0.01 . . . . . . . 9 VAL HG2 . 15000 1 67 . 1 . 1 9 9 VAL HG23 H 1 0.3660 0.01 . . . . . . . 9 VAL HG2 . 15000 1 68 . 1 . 1 9 9 VAL CA C 13 64.8700 0.1 . . . . . . . 9 VAL CA . 15000 1 69 . 1 . 1 9 9 VAL CG2 C 13 20.6100 0.1 . . . . . . . 9 VAL CG2 . 15000 1 70 . 1 . 1 9 9 VAL N N 15 117.5230 0.1 . . . . . . . 9 VAL N . 15000 1 71 . 1 . 1 10 10 PHF H H 1 8.8590 0.01 . . . . . . . 10 PHE H . 15000 1 72 . 1 . 1 10 10 PHF HA H 1 4.1690 0.01 . . . . . . . 10 PHE HA . 15000 1 73 . 1 . 1 10 10 PHF HB2 H 1 2.8570 0.01 . . . . . . . 10 PHE HB2 . 15000 1 74 . 1 . 1 10 10 PHF HB3 H 1 2.6110 0.01 . . . . . . . 10 PHE HB3 . 15000 1 75 . 1 . 1 10 10 PHF CB C 13 39.5300 0.1 . . . . . . . 10 PHE CB . 15000 1 76 . 1 . 1 10 10 PHF N N 15 114.7560 0.1 . . . . . . . 10 PHE N . 15000 1 77 . 1 . 1 11 11 GLY H H 1 7.7630 0.01 . . . . . . . 11 GLY H . 15000 1 78 . 1 . 1 11 11 GLY HA2 H 1 3.9910 0.01 . . . . . . . 11 GLY HA2 . 15000 1 79 . 1 . 1 11 11 GLY HA3 H 1 3.9550 0.01 . . . . . . . 11 GLY HA3 . 15000 1 80 . 1 . 1 11 11 GLY CA C 13 46.5500 0.1 . . . . . . . 11 GLY CA . 15000 1 81 . 1 . 1 11 11 GLY N N 15 108.4590 0.1 . . . . . . . 11 GLY N . 15000 1 82 . 1 . 1 12 12 MET H H 1 7.6520 0.01 . . . . . . . 12 MET H . 15000 1 83 . 1 . 1 12 12 MET HA H 1 4.7460 0.01 . . . . . . . 12 MET HA . 15000 1 84 . 1 . 1 12 12 MET HB2 H 1 2.3240 0.01 . . . . . . . 12 MET HB2 . 15000 1 85 . 1 . 1 12 12 MET HB3 H 1 2.1180 0.01 . . . . . . . 12 MET HB3 . 15000 1 86 . 1 . 1 12 12 MET HG2 H 1 2.7900 0.01 . . . . . . . 12 MET HG2 . 15000 1 87 . 1 . 1 12 12 MET HG3 H 1 2.4000 0.01 . . . . . . . 12 MET HG3 . 15000 1 88 . 1 . 1 12 12 MET HE1 H 1 2.1560 0.01 . . . . . . . 12 MET HE . 15000 1 89 . 1 . 1 12 12 MET HE2 H 1 2.1560 0.01 . . . . . . . 12 MET HE . 15000 1 90 . 1 . 1 12 12 MET HE3 H 1 2.1560 0.01 . . . . . . . 12 MET HE . 15000 1 91 . 1 . 1 12 12 MET CA C 13 53.8540 0.1 . . . . . . . 12 MET CA . 15000 1 92 . 1 . 1 12 12 MET CB C 13 34.7230 0.1 . . . . . . . 12 MET CB . 15000 1 93 . 1 . 1 12 12 MET CE C 13 16.6500 0.1 . . . . . . . 12 MET CE . 15000 1 94 . 1 . 1 12 12 MET N N 15 113.7970 0.1 . . . . . . . 12 MET N . 15000 1 95 . 1 . 1 13 13 THR H H 1 8.2830 0.01 . . . . . . . 13 THR H . 15000 1 96 . 1 . 1 13 13 THR HA H 1 4.6640 0.01 . . . . . . . 13 THR HA . 15000 1 97 . 1 . 1 13 13 THR HB H 1 4.4390 0.01 . . . . . . . 13 THR HB . 15000 1 98 . 1 . 1 13 13 THR HG21 H 1 1.3370 0.01 . . . . . . . 13 THR HG2 . 15000 1 99 . 1 . 1 13 13 THR HG22 H 1 1.3370 0.01 . . . . . . . 13 THR HG2 . 15000 1 100 . 1 . 1 13 13 THR HG23 H 1 1.3370 0.01 . . . . . . . 13 THR HG2 . 15000 1 101 . 1 . 1 13 13 THR CA C 13 70.8700 0.1 . . . . . . . 13 THR CA . 15000 1 102 . 1 . 1 13 13 THR N N 15 107.9930 0.1 . . . . . . . 13 THR N . 15000 1 103 . 1 . 1 14 14 ARG H H 1 8.6940 0.01 . . . . . . . 14 ARG H . 15000 1 104 . 1 . 1 14 14 ARG HA H 1 3.1370 0.01 . . . . . . . 14 ARG HA . 15000 1 105 . 1 . 1 14 14 ARG HB2 H 1 1.3670 0.01 . . . . . . . 14 ARG HB2 . 15000 1 106 . 1 . 1 14 14 ARG HB3 H 1 1.1280 0.01 . . . . . . . 14 ARG HB3 . 15000 1 107 . 1 . 1 14 14 ARG HG2 H 1 0.9040 0.01 . . . . . . . 14 ARG HG2 . 15000 1 108 . 1 . 1 14 14 ARG HG3 H 1 0.7630 0.01 . . . . . . . 14 ARG HG3 . 15000 1 109 . 1 . 1 14 14 ARG HD2 H 1 2.8370 0.01 . . . . . . . 14 ARG HD2 . 15000 1 110 . 1 . 1 14 14 ARG HD3 H 1 2.7910 0.01 . . . . . . . 14 ARG HD3 . 15000 1 111 . 1 . 1 14 14 ARG HE H 1 7.1050 0.01 . . . . . . . 14 ARG HE . 15000 1 112 . 1 . 1 14 14 ARG CA C 13 59.5300 0.1 . . . . . . . 14 ARG CA . 15000 1 113 . 1 . 1 14 14 ARG CB C 13 29.5800 0.1 . . . . . . . 14 ARG CB . 15000 1 114 . 1 . 1 14 14 ARG CG C 13 26.6400 0.1 . . . . . . . 14 ARG CG . 15000 1 115 . 1 . 1 14 14 ARG N N 15 122.3380 0.1 . . . . . . . 14 ARG N . 15000 1 116 . 1 . 1 14 14 ARG NE N 15 118.6700 0.1 . . . . . . . 14 ARG NE . 15000 1 117 . 1 . 1 15 15 SER H H 1 8.2080 0.01 . . . . . . . 15 SER H . 15000 1 118 . 1 . 1 15 15 SER HA H 1 4.0480 0.01 . . . . . . . 15 SER HA . 15000 1 119 . 1 . 1 15 15 SER HB2 H 1 3.7710 0.01 . . . . . . . 15 SER HB2 . 15000 1 120 . 1 . 1 15 15 SER HB3 H 1 3.7370 0.01 . . . . . . . 15 SER HB3 . 15000 1 121 . 1 . 1 15 15 SER C C 13 178.9080 0.1 . . . . . . . 15 SER C . 15000 1 122 . 1 . 1 15 15 SER CA C 13 61.0380 0.1 . . . . . . . 15 SER CA . 15000 1 123 . 1 . 1 15 15 SER CB C 13 62.4500 0.1 . . . . . . . 15 SER CB . 15000 1 124 . 1 . 1 15 15 SER N N 15 113.4480 0.1 . . . . . . . 15 SER N . 15000 1 125 . 1 . 1 16 16 ALA H H 1 7.6910 0.01 . . . . . . . 16 ALA H . 15000 1 126 . 1 . 1 16 16 ALA HA H 1 4.0500 0.01 . . . . . . . 16 ALA HA . 15000 1 127 . 1 . 1 16 16 ALA HB1 H 1 1.4460 0.01 . . . . . . . 16 ALA HB . 15000 1 128 . 1 . 1 16 16 ALA HB2 H 1 1.4460 0.01 . . . . . . . 16 ALA HB . 15000 1 129 . 1 . 1 16 16 ALA HB3 H 1 1.4460 0.01 . . . . . . . 16 ALA HB . 15000 1 130 . 1 . 1 16 16 ALA C C 13 183.5770 0.1 . . . . . . . 16 ALA C . 15000 1 131 . 1 . 1 16 16 ALA CA C 13 54.8960 0.1 . . . . . . . 16 ALA CA . 15000 1 132 . 1 . 1 16 16 ALA CB C 13 18.6300 0.1 . . . . . . . 16 ALA CB . 15000 1 133 . 1 . 1 16 16 ALA N N 15 125.0430 0.1 . . . . . . . 16 ALA N . 15000 1 134 . 1 . 1 17 17 PHE H H 1 8.2050 0.01 . . . . . . . 17 PHE H . 15000 1 135 . 1 . 1 17 17 PHE HA H 1 4.1140 0.01 . . . . . . . 17 PHE HA . 15000 1 136 . 1 . 1 17 17 PHE HB2 H 1 3.0680 0.01 . . . . . . . 17 PHE HB2 . 15000 1 137 . 1 . 1 17 17 PHE HB3 H 1 3.0370 0.01 . . . . . . . 17 PHE HB3 . 15000 1 138 . 1 . 1 17 17 PHE HD1 H 1 6.6420 0.01 . . . . . . . 17 PHE HD1 . 15000 1 139 . 1 . 1 17 17 PHE HE1 H 1 5.8430 0.01 . . . . . . . 17 PHE HE1 . 15000 1 140 . 1 . 1 17 17 PHE HZ H 1 7.1920 0.01 . . . . . . . 17 PHE HZ . 15000 1 141 . 1 . 1 17 17 PHE C C 13 179.5280 0.1 . . . . . . . 17 PHE C . 15000 1 142 . 1 . 1 17 17 PHE CA C 13 61.3210 0.1 . . . . . . . 17 PHE CA . 15000 1 143 . 1 . 1 17 17 PHE CB C 13 39.8600 0.1 . . . . . . . 17 PHE CB . 15000 1 144 . 1 . 1 17 17 PHE N N 15 120.1470 0.1 . . . . . . . 17 PHE N . 15000 1 145 . 1 . 1 18 18 ALA H H 1 7.9830 0.01 . . . . . . . 18 ALA H . 15000 1 146 . 1 . 1 18 18 ALA HA H 1 3.8820 0.01 . . . . . . . 18 ALA HA . 15000 1 147 . 1 . 1 18 18 ALA HB1 H 1 1.4100 0.01 . . . . . . . 18 ALA HB . 15000 1 148 . 1 . 1 18 18 ALA HB2 H 1 1.4100 0.01 . . . . . . . 18 ALA HB . 15000 1 149 . 1 . 1 18 18 ALA HB3 H 1 1.4100 0.01 . . . . . . . 18 ALA HB . 15000 1 150 . 1 . 1 18 18 ALA CA C 13 53.6330 0.1 . . . . . . . 18 ALA CA . 15000 1 151 . 1 . 1 18 18 ALA CB C 13 18.3600 0.1 . . . . . . . 18 ALA CB . 15000 1 152 . 1 . 1 18 18 ALA N N 15 118.3780 0.1 . . . . . . . 18 ALA N . 15000 1 153 . 1 . 1 19 19 ASN H H 1 7.1620 0.01 . . . . . . . 19 ASN H . 15000 1 154 . 1 . 1 19 19 ASN HA H 1 4.6330 0.01 . . . . . . . 19 ASN HA . 15000 1 155 . 1 . 1 19 19 ASN HB2 H 1 2.8460 0.01 . . . . . . . 19 ASN HB2 . 15000 1 156 . 1 . 1 19 19 ASN HB3 H 1 2.6260 0.01 . . . . . . . 19 ASN HB3 . 15000 1 157 . 1 . 1 19 19 ASN C C 13 178.5760 0.1 . . . . . . . 19 ASN C . 15000 1 158 . 1 . 1 19 19 ASN N N 15 113.4050 0.1 . . . . . . . 19 ASN N . 15000 1 159 . 1 . 1 20 20 LEU H H 1 7.3430 0.01 . . . . . . . 20 LEU H . 15000 1 160 . 1 . 1 20 20 LEU HA H 1 4.3260 0.01 . . . . . . . 20 LEU HA . 15000 1 161 . 1 . 1 20 20 LEU HB2 H 1 1.6080 0.01 . . . . . . . 20 LEU HB2 . 15000 1 162 . 1 . 1 20 20 LEU HG H 1 0.8330 0.01 . . . . . . . 20 LEU HG . 15000 1 163 . 1 . 1 20 20 LEU HD11 H 1 0.722 0.01 . . . . . . . 20 LEU HD1 . 15000 1 164 . 1 . 1 20 20 LEU HD12 H 1 0.722 0.01 . . . . . . . 20 LEU HD1 . 15000 1 165 . 1 . 1 20 20 LEU HD13 H 1 0.722 0.01 . . . . . . . 20 LEU HD1 . 15000 1 166 . 1 . 1 20 20 LEU HD21 H 1 0.581 0.01 . . . . . . . 20 LEU HD2 . 15000 1 167 . 1 . 1 20 20 LEU HD22 H 1 0.581 0.01 . . . . . . . 20 LEU HD2 . 15000 1 168 . 1 . 1 20 20 LEU HD23 H 1 0.581 0.01 . . . . . . . 20 LEU HD2 . 15000 1 169 . 1 . 1 20 20 LEU CA C 13 53.0440 0.1 . . . . . . . 20 LEU CA . 15000 1 170 . 1 . 1 20 20 LEU CB C 13 41.5000 0.1 . . . . . . . 20 LEU CB . 15000 1 171 . 1 . 1 20 20 LEU N N 15 121.9710 0.1 . . . . . . . 20 LEU N . 15000 1 172 . 1 . 1 21 21 PRO HA H 1 4.3600 0.01 . . . . . . . 21 PRO HA . 15000 1 173 . 1 . 1 21 21 PRO HB2 H 1 2.3680 0.01 . . . . . . . 21 PRO HB2 . 15000 1 174 . 1 . 1 21 21 PRO HB3 H 1 1.1450 0.01 . . . . . . . 21 PRO HB3 . 15000 1 175 . 1 . 1 21 21 PRO HG2 H 1 2.1000 0.01 . . . . . . . 21 PRO HG2 . 15000 1 176 . 1 . 1 21 21 PRO HG3 H 1 1.6200 0.01 . . . . . . . 21 PRO HG3 . 15000 1 177 . 1 . 1 21 21 PRO HD2 H 1 3.8030 0.01 . . . . . . . 21 PRO HD2 . 15000 1 178 . 1 . 1 21 21 PRO HD3 H 1 3.0990 0.01 . . . . . . . 21 PRO HD3 . 15000 1 179 . 1 . 1 21 21 PRO C C 13 180.6470 0.1 . . . . . . . 21 PRO C . 15000 1 180 . 1 . 1 21 21 PRO CA C 13 62.4110 0.1 . . . . . . . 21 PRO CA . 15000 1 181 . 1 . 1 21 21 PRO CB C 13 32.4800 0.1 . . . . . . . 21 PRO CB . 15000 1 182 . 1 . 1 21 21 PRO CD C 13 49.9440 0.1 . . . . . . . 21 PRO CD . 15000 1 183 . 1 . 1 22 22 LEU H H 1 8.8270 0.01 . . . . . . . 22 LEU H . 15000 1 184 . 1 . 1 22 22 LEU HA H 1 3.8010 0.01 . . . . . . . 22 LEU HA . 15000 1 185 . 1 . 1 22 22 LEU HB2 H 1 1.7230 0.01 . . . . . . . 22 LEU HB2 . 15000 1 186 . 1 . 1 22 22 LEU HD11 H 1 0.9440 0.01 . . . . . . . 22 LEU HD1 . 15000 1 187 . 1 . 1 22 22 LEU HD12 H 1 0.9440 0.01 . . . . . . . 22 LEU HD1 . 15000 1 188 . 1 . 1 22 22 LEU HD13 H 1 0.9440 0.01 . . . . . . . 22 LEU HD1 . 15000 1 189 . 1 . 1 22 22 LEU HD21 H 1 0.9180 0.01 . . . . . . . 22 LEU HD2 . 15000 1 190 . 1 . 1 22 22 LEU HD22 H 1 0.9180 0.01 . . . . . . . 22 LEU HD2 . 15000 1 191 . 1 . 1 22 22 LEU HD23 H 1 0.9180 0.01 . . . . . . . 22 LEU HD2 . 15000 1 192 . 1 . 1 22 22 LEU CA C 13 58.7470 0.1 . . . . . . . 22 LEU CA . 15000 1 193 . 1 . 1 22 22 LEU CB C 13 42.6800 0.1 . . . . . . . 22 LEU CB . 15000 1 194 . 1 . 1 22 22 LEU CG C 13 27.0550 0.1 . . . . . . . 22 LEU CG . 15000 1 195 . 1 . 1 22 22 LEU CD2 C 13 22.7400 0.1 . . . . . . . 22 LEU CD2 . 15000 1 196 . 1 . 1 22 22 LEU N N 15 125.4970 0.1 . . . . . . . 22 LEU N . 15000 1 197 . 1 . 1 23 23 TRP H H 1 8.0050 0.01 . . . . . . . 23 TRP H . 15000 1 198 . 1 . 1 23 23 TRP HA H 1 4.4220 0.01 . . . . . . . 23 TRP HA . 15000 1 199 . 1 . 1 23 23 TRP HB2 H 1 3.4920 0.01 . . . . . . . 23 TRP HB2 . 15000 1 200 . 1 . 1 23 23 TRP HB3 H 1 3.2170 0.01 . . . . . . . 23 TRP HB3 . 15000 1 201 . 1 . 1 23 23 TRP HD1 H 1 7.5480 0.01 . . . . . . . 23 TRP HD1 . 15000 1 202 . 1 . 1 23 23 TRP HE1 H 1 10.4780 0.01 . . . . . . . 23 TRP HE1 . 15000 1 203 . 1 . 1 23 23 TRP HE3 H 1 7.380 0.01 . . . . . . . 23 TRP HE3 . 15000 1 204 . 1 . 1 23 23 TRP HZ2 H 1 7.510 0.01 . . . . . . . 23 TRP HZ2 . 15000 1 205 . 1 . 1 23 23 TRP HZ3 H 1 7.090 0.01 . . . . . . . 23 TRP HZ3 . 15000 1 206 . 1 . 1 23 23 TRP HH2 H 1 7.220 0.01 . . . . . . . 23 TRP HH2 . 15000 1 207 . 1 . 1 23 23 TRP CA C 13 63.8900 0.1 . . . . . . . 23 TRP CA . 15000 1 208 . 1 . 1 23 23 TRP CB C 13 27.0000 0.1 . . . . . . . 23 TRP CB . 15000 1 209 . 1 . 1 23 23 TRP N N 15 114.9860 0.1 . . . . . . . 23 TRP N . 15000 1 210 . 1 . 1 23 23 TRP NE1 N 15 130.4080 0.1 . . . . . . . 23 TRP NE1 . 15000 1 211 . 1 . 1 24 24 ARG H H 1 6.1790 0.01 . . . . . . . 24 ARG H . 15000 1 212 . 1 . 1 24 24 ARG HA H 1 3.6720 0.01 . . . . . . . 24 ARG HA . 15000 1 213 . 1 . 1 24 24 ARG HB2 H 1 1.3340 0.01 . . . . . . . 24 ARG HB2 . 15000 1 214 . 1 . 1 24 24 ARG HG2 H 1 0.8350 0.01 . . . . . . . 24 ARG HG2 . 15000 1 215 . 1 . 1 24 24 ARG HG3 H 1 0.6320 0.01 . . . . . . . 24 ARG HG3 . 15000 1 216 . 1 . 1 24 24 ARG HD2 H 1 2.9230 0.01 . . . . . . . 24 ARG HD2 . 15000 1 217 . 1 . 1 24 24 ARG HD3 H 1 2.8150 0.01 . . . . . . . 24 ARG HD3 . 15000 1 218 . 1 . 1 24 24 ARG HE H 1 7.1060 0.01 . . . . . . . 24 ARG HE . 15000 1 219 . 1 . 1 24 24 ARG CA C 13 58.2600 0.1 . . . . . . . 24 ARG CA . 15000 1 220 . 1 . 1 24 24 ARG CB C 13 29.4500 0.1 . . . . . . . 24 ARG CB . 15000 1 221 . 1 . 1 24 24 ARG CG C 13 26.6800 0.1 . . . . . . . 24 ARG CG . 15000 1 222 . 1 . 1 24 24 ARG CD C 13 42.9400 0.1 . . . . . . . 24 ARG CD . 15000 1 223 . 1 . 1 24 24 ARG N N 15 122.9090 0.1 . . . . . . . 24 ARG N . 15000 1 224 . 1 . 1 24 24 ARG NE N 15 118.6700 0.1 . . . . . . . 24 ARG NE . 15000 1 225 . 1 . 1 25 25 GLN H H 1 7.6280 0.01 . . . . . . . 25 GLN H . 15000 1 226 . 1 . 1 25 25 GLN HA H 1 3.5400 0.01 . . . . . . . 25 GLN HA . 15000 1 227 . 1 . 1 25 25 GLN HB2 H 1 1.8240 0.01 . . . . . . . 25 GLN HB2 . 15000 1 228 . 1 . 1 25 25 GLN HB3 H 1 1.7920 0.01 . . . . . . . 25 GLN HB3 . 15000 1 229 . 1 . 1 25 25 GLN HG2 H 1 2.0660 0.01 . . . . . . . 25 GLN HG2 . 15000 1 230 . 1 . 1 25 25 GLN CA C 13 59.5700 0.1 . . . . . . . 25 GLN CA . 15000 1 231 . 1 . 1 25 25 GLN CB C 13 27.7000 0.1 . . . . . . . 25 GLN CB . 15000 1 232 . 1 . 1 25 25 GLN CG C 13 34.7500 0.1 . . . . . . . 25 GLN CG . 15000 1 233 . 1 . 1 25 25 GLN N N 15 119.0840 0.1 . . . . . . . 25 GLN N . 15000 1 234 . 1 . 1 26 26 GLN H H 1 8.3870 0.01 . . . . . . . 26 GLN H . 15000 1 235 . 1 . 1 26 26 GLN HA H 1 4.0450 0.01 . . . . . . . 26 GLN HA . 15000 1 236 . 1 . 1 26 26 GLN HB2 H 1 2.2570 0.01 . . . . . . . 26 GLN HB2 . 15000 1 237 . 1 . 1 26 26 GLN HB3 H 1 2.0740 0.01 . . . . . . . 26 GLN HB3 . 15000 1 238 . 1 . 1 26 26 GLN HG2 H 1 2.5450 0.01 . . . . . . . 26 GLN HG2 . 15000 1 239 . 1 . 1 26 26 GLN HG3 H 1 2.4130 0.01 . . . . . . . 26 GLN HG3 . 15000 1 240 . 1 . 1 26 26 GLN CA C 13 58.8900 0.1 . . . . . . . 26 GLN CA . 15000 1 241 . 1 . 1 26 26 GLN CB C 13 28.2800 0.1 . . . . . . . 26 GLN CB . 15000 1 242 . 1 . 1 26 26 GLN CG C 13 33.9920 0.1 . . . . . . . 26 GLN CG . 15000 1 243 . 1 . 1 26 26 GLN N N 15 115.7490 0.1 . . . . . . . 26 GLN N . 15000 1 244 . 1 . 1 27 27 ASN H H 1 7.8300 0.01 . . . . . . . 27 ASN H . 15000 1 245 . 1 . 1 27 27 ASN HA H 1 4.5200 0.01 . . . . . . . 27 ASN HA . 15000 1 246 . 1 . 1 27 27 ASN HB2 H 1 3.0200 0.01 . . . . . . . 27 ASN HB2 . 15000 1 247 . 1 . 1 27 27 ASN HB3 H 1 2.925 0.01 . . . . . . . 27 ASN HB3 . 15000 1 248 . 1 . 1 27 27 ASN C C 13 180.5860 0.1 . . . . . . . 27 ASN C . 15000 1 249 . 1 . 1 27 27 ASN CA C 13 56.4410 0.1 . . . . . . . 27 ASN CA . 15000 1 250 . 1 . 1 27 27 ASN CB C 13 38.4500 0.1 . . . . . . . 27 ASN CB . 15000 1 251 . 1 . 1 27 27 ASN N N 15 119.2300 0.1 . . . . . . . 27 ASN N . 15000 1 252 . 1 . 1 28 28 LEU H H 1 8.2880 0.01 . . . . . . . 28 LEU H . 15000 1 253 . 1 . 1 28 28 LEU HA H 1 4.1160 0.01 . . . . . . . 28 LEU HA . 15000 1 254 . 1 . 1 28 28 LEU HB2 H 1 2.2120 0.01 . . . . . . . 28 LEU HB2 . 15000 1 255 . 1 . 1 28 28 LEU HB3 H 1 1.7020 0.01 . . . . . . . 28 LEU HB3 . 15000 1 256 . 1 . 1 28 28 LEU HG H 1 1.8340 0.01 . . . . . . . 28 LEU HG . 15000 1 257 . 1 . 1 28 28 LEU HD11 H 1 0.9700 0.01 . . . . . . . 28 LEU HD1 . 15000 1 258 . 1 . 1 28 28 LEU HD12 H 1 0.9700 0.01 . . . . . . . 28 LEU HD1 . 15000 1 259 . 1 . 1 28 28 LEU HD13 H 1 0.9700 0.01 . . . . . . . 28 LEU HD1 . 15000 1 260 . 1 . 1 28 28 LEU HD21 H 1 0.9460 0.01 . . . . . . . 28 LEU HD2 . 15000 1 261 . 1 . 1 28 28 LEU HD22 H 1 0.9460 0.01 . . . . . . . 28 LEU HD2 . 15000 1 262 . 1 . 1 28 28 LEU HD23 H 1 0.9460 0.01 . . . . . . . 28 LEU HD2 . 15000 1 263 . 1 . 1 28 28 LEU CA C 13 58.3890 0.1 . . . . . . . 28 LEU CA . 15000 1 264 . 1 . 1 28 28 LEU CB C 13 41.9500 0.1 . . . . . . . 28 LEU CB . 15000 1 265 . 1 . 1 28 28 LEU N N 15 121.0320 0.1 . . . . . . . 28 LEU N . 15000 1 266 . 1 . 1 29 29 ARG H H 1 8.1980 0.01 . . . . . . . 29 ARG H . 15000 1 267 . 1 . 1 29 29 ARG HA H 1 4.1160 0.01 . . . . . . . 29 ARG HA . 15000 1 268 . 1 . 1 29 29 ARG HB2 H 1 2.0080 0.01 . . . . . . . 29 ARG HB2 . 15000 1 269 . 1 . 1 29 29 ARG HG2 H 1 1.7850 0.01 . . . . . . . 29 ARG HG2 . 15000 1 270 . 1 . 1 29 29 ARG HG3 H 1 1.6480 0.01 . . . . . . . 29 ARG HG3 . 15000 1 271 . 1 . 1 29 29 ARG HD2 H 1 3.2350 0.01 . . . . . . . 29 ARG HD2 . 15000 1 272 . 1 . 1 29 29 ARG HE H 1 7.2790 0.01 . . . . . . . 29 ARG HE . 15000 1 273 . 1 . 1 29 29 ARG CA C 13 58.9100 0.1 . . . . . . . 29 ARG CA . 15000 1 274 . 1 . 1 29 29 ARG CB C 13 30.1900 0.1 . . . . . . . 29 ARG CB . 15000 1 275 . 1 . 1 29 29 ARG CG C 13 27.7600 0.1 . . . . . . . 29 ARG CG . 15000 1 276 . 1 . 1 29 29 ARG CD C 13 43.4200 0.1 . . . . . . . 29 ARG CD . 15000 1 277 . 1 . 1 29 29 ARG N N 15 119.5150 0.1 . . . . . . . 29 ARG N . 15000 1 278 . 1 . 1 29 29 ARG NE N 15 118.6700 0.1 . . . . . . . 29 ARG NE . 15000 1 279 . 1 . 1 30 30 ARG H H 1 7.9960 0.01 . . . . . . . 30 ARG H . 15000 1 280 . 1 . 1 30 30 ARG HA H 1 4.2370 0.01 . . . . . . . 30 ARG HA . 15000 1 281 . 1 . 1 30 30 ARG HB2 H 1 1.8960 0.01 . . . . . . . 30 ARG HB2 . 15000 1 282 . 1 . 1 30 30 ARG HB3 H 1 1.8840 0.01 . . . . . . . 30 ARG HB3 . 15000 1 283 . 1 . 1 30 30 ARG HG2 H 1 1.6090 0.01 . . . . . . . 30 ARG HG2 . 15000 1 284 . 1 . 1 30 30 ARG HG3 H 1 1.5040 0.01 . . . . . . . 30 ARG HG3 . 15000 1 285 . 1 . 1 30 30 ARG HD2 H 1 3.1340 0.01 . . . . . . . 30 ARG HD2 . 15000 1 286 . 1 . 1 30 30 ARG HD3 H 1 3.0900 0.01 . . . . . . . 30 ARG HD3 . 15000 1 287 . 1 . 1 30 30 ARG HE H 1 7.3580 0.01 . . . . . . . 30 ARG HE . 15000 1 288 . 1 . 1 30 30 ARG CA C 13 58.6200 0.1 . . . . . . . 30 ARG CA . 15000 1 289 . 1 . 1 30 30 ARG CB C 13 29.8200 0.1 . . . . . . . 30 ARG CB . 15000 1 290 . 1 . 1 30 30 ARG CD C 13 43.3900 0.1 . . . . . . . 30 ARG CD . 15000 1 291 . 1 . 1 30 30 ARG N N 15 118.5220 0.1 . . . . . . . 30 ARG N . 15000 1 292 . 1 . 1 30 30 ARG NE N 15 118.6700 0.1 . . . . . . . 30 ARG NE . 15000 1 293 . 1 . 1 31 31 GLU H H 1 8.1220 0.01 . . . . . . . 31 GLU H . 15000 1 294 . 1 . 1 31 31 GLU HA H 1 4.1580 0.01 . . . . . . . 31 GLU HA . 15000 1 295 . 1 . 1 31 31 GLU HB2 H 1 2.1860 0.01 . . . . . . . 31 GLU HB2 . 15000 1 296 . 1 . 1 31 31 GLU HG2 H 1 2.6400 0.01 . . . . . . . 31 GLU HG2 . 15000 1 297 . 1 . 1 31 31 GLU HG3 H 1 2.5540 0.01 . . . . . . . 31 GLU HG3 . 15000 1 298 . 1 . 1 31 31 GLU N N 15 118.5770 0.1 . . . . . . . 31 GLU N . 15000 1 299 . 1 . 1 32 32 ARG H H 1 7.6320 0.01 . . . . . . . 32 ARG H . 15000 1 300 . 1 . 1 32 32 ARG HA H 1 4.3290 0.01 . . . . . . . 32 ARG HA . 15000 1 301 . 1 . 1 32 32 ARG HB2 H 1 1.8860 0.01 . . . . . . . 32 ARG HB2 . 15000 1 302 . 1 . 1 32 32 ARG HB3 H 1 1.6240 0.01 . . . . . . . 32 ARG HB3 . 15000 1 303 . 1 . 1 32 32 ARG HG2 H 1 1.5120 0.01 . . . . . . . 32 ARG HG2 . 15000 1 304 . 1 . 1 32 32 ARG HG3 H 1 1.4550 0.01 . . . . . . . 32 ARG HG3 . 15000 1 305 . 1 . 1 32 32 ARG HD2 H 1 2.8930 0.01 . . . . . . . 32 ARG HD2 . 15000 1 306 . 1 . 1 32 32 ARG HD3 H 1 2.7270 0.01 . . . . . . . 32 ARG HD3 . 15000 1 307 . 1 . 1 32 32 ARG HE H 1 6.9530 0.01 . . . . . . . 32 ARG HE . 15000 1 308 . 1 . 1 32 32 ARG CA C 13 55.5500 0.1 . . . . . . . 32 ARG CA . 15000 1 309 . 1 . 1 32 32 ARG CB C 13 30.4700 0.1 . . . . . . . 32 ARG CB . 15000 1 310 . 1 . 1 32 32 ARG CD C 13 42.8300 0.1 . . . . . . . 32 ARG CD . 15000 1 311 . 1 . 1 32 32 ARG N N 15 116.3140 0.1 . . . . . . . 32 ARG N . 15000 1 312 . 1 . 1 32 32 ARG NE N 15 118.6700 0.1 . . . . . . . 32 ARG NE . 15000 1 313 . 1 . 1 33 33 GLY H H 1 7.8600 0.01 . . . . . . . 33 GLY H . 15000 1 314 . 1 . 1 33 33 GLY HA2 H 1 3.9340 0.01 . . . . . . . 33 GLY HA2 . 15000 1 315 . 1 . 1 33 33 GLY HA3 H 1 3.8190 0.01 . . . . . . . 33 GLY HA3 . 15000 1 316 . 1 . 1 33 33 GLY C C 13 176.9180 0.1 . . . . . . . 33 GLY C . 15000 1 317 . 1 . 1 33 33 GLY CA C 13 46.0240 0.1 . . . . . . . 33 GLY CA . 15000 1 318 . 1 . 1 33 33 GLY N N 15 108.3690 0.1 . . . . . . . 33 GLY N . 15000 1 319 . 1 . 1 34 34 LEU H H 1 7.7730 0.01 . . . . . . . 34 LEU H . 15000 1 320 . 1 . 1 34 34 LEU HA H 1 4.4130 0.01 . . . . . . . 34 LEU HA . 15000 1 321 . 1 . 1 34 34 LEU HB2 H 1 1.5010 0.01 . . . . . . . 34 LEU HB2 . 15000 1 322 . 1 . 1 34 34 LEU HG H 1 1.4060 0.01 . . . . . . . 34 LEU HG . 15000 1 323 . 1 . 1 34 34 LEU HD11 H 1 0.7460 0.01 . . . . . . . 34 LEU HD1 . 15000 1 324 . 1 . 1 34 34 LEU HD12 H 1 0.7460 0.01 . . . . . . . 34 LEU HD1 . 15000 1 325 . 1 . 1 34 34 LEU HD13 H 1 0.7460 0.01 . . . . . . . 34 LEU HD1 . 15000 1 326 . 1 . 1 34 34 LEU HD21 H 1 0.6540 0.01 . . . . . . . 34 LEU HD2 . 15000 1 327 . 1 . 1 34 34 LEU HD22 H 1 0.6540 0.01 . . . . . . . 34 LEU HD2 . 15000 1 328 . 1 . 1 34 34 LEU HD23 H 1 0.6540 0.01 . . . . . . . 34 LEU HD2 . 15000 1 329 . 1 . 1 34 34 LEU CA C 13 54.0270 0.1 . . . . . . . 34 LEU CA . 15000 1 330 . 1 . 1 34 34 LEU CB C 13 42.2800 0.1 . . . . . . . 34 LEU CB . 15000 1 331 . 1 . 1 34 34 LEU CD2 C 13 25.1400 0.1 . . . . . . . 34 LEU CD2 . 15000 1 332 . 1 . 1 34 34 LEU N N 15 120.4490 0.1 . . . . . . . 34 LEU N . 15000 1 333 . 1 . 1 35 35 PHE H H 1 7.7420 0.01 . . . . . . . 35 PHE H . 15000 1 334 . 1 . 1 35 35 PHE HA H 1 4.4350 0.01 . . . . . . . 35 PHE HA . 15000 1 335 . 1 . 1 35 35 PHE HB2 H 1 3.1220 0.01 . . . . . . . 35 PHE HB2 . 15000 1 336 . 1 . 1 35 35 PHE HB3 H 1 2.9100 0.01 . . . . . . . 35 PHE HB3 . 15000 1 337 . 1 . 1 35 35 PHE HD1 H 1 7.2050 0.01 . . . . . . . 35 PHE HD1 . 15000 1 338 . 1 . 1 35 35 PHE HE1 H 1 7.3150 0.01 . . . . . . . 35 PHE HE1 . 15000 1 339 . 1 . 1 35 35 PHE HZ H 1 7.2550 0.01 . . . . . . . 35 PHE HZ . 15000 1 340 . 1 . 1 35 35 PHE N N 15 123.9010 0.1 . . . . . . . 35 PHE N . 15000 1 stop_ save_