data_15879 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 15879 _Entry.Title ; Protein folding on a highly rugged landscape: Experimental observation of glassy dynamics and structural frustration ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2008-07-18 _Entry.Accession_date 2008-07-18 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.0.8.116 _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.Entry_ID 1 Mourad Sadqi . . . 15879 2 Eva 'de Alba' . . . 15879 3 Raul Perez-Jimenez . . . 15879 4 Jose Sanchez-Ruiz . M. . 15879 5 Victor Munoz . . . 15879 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 . 'not applicable' 'not applicable' . 15879 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'de novo protein design' . 15879 'non-natural amino acids' . 15879 'rugged folding energy landscape' . 15879 'structural frustration' . 15879 'synthetic protein' . 15879 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 15879 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 23 15879 '1H chemical shifts' 216 15879 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 4 . . 2010-06-02 2008-07-18 update BMRB 'edit assembly name' 15879 3 . . 2010-04-22 2008-07-18 update BMRB 'update atom names of NAL' 15879 2 . . 2009-03-23 2008-07-18 update BMRB 'complete entry citation' 15879 1 . . 2009-03-12 2008-07-18 original author 'original release' 15879 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 1FME 'beta-beta-alpha fold' 15879 PDB 1FSV 'beta-beta-alpha fold' 15879 PDB 2K6R 'BMRB Entry Tracking System' 15879 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 15879 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 19240216 _Citation.Full_citation . _Citation.Title 'A designed protein as experimental model of primordial folding' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Proc. Natl. Acad. U.S.A.' _Citation.Journal_name_full . _Citation.Journal_volume 106 _Citation.Journal_issue 11 _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 4127 _Citation.Page_last 4132 _Citation.Year 2009 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Mourad Sadqi . . . 15879 1 2 Eva 'de Alba' . . . 15879 1 3 Raul Perez-Jimenez . . . 15879 1 4 Jose Sanchez-Ruiz . M. . 15879 1 5 Victor Munoz . . . 15879 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 15879 _Assembly.ID 1 _Assembly.Name FSD_mod _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 FSD_mod 1 $FSD_mod A . yes native no no . . . 15879 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_FSD_mod _Entity.Sf_category entity _Entity.Sf_framecode FSD_mod _Entity.Entry_ID 15879 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name FSD_mod _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 ; GQQYTAXIKGRTFRNEKELR DFIEKFXGR ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer yes _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 29 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 3854.456 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2014-05-12 loop_ _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID no PDB 2K6R . "Protein Folding On A Highly Rugged Landscape: Experimental Observation Of Glassy Dynamics And Structural Frustration" . . . . . 100.00 29 100.00 100.00 6.54e-09 . . . . 15879 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . GLY . 15879 1 2 . GLN . 15879 1 3 . GLN . 15879 1 4 . TYR . 15879 1 5 . THR . 15879 1 6 . ALA . 15879 1 7 . NAL . 15879 1 8 . ILE . 15879 1 9 . LYS . 15879 1 10 . GLY . 15879 1 11 . ARG . 15879 1 12 . THR . 15879 1 13 . PHE . 15879 1 14 . ARG . 15879 1 15 . ASN . 15879 1 16 . GLU . 15879 1 17 . LYS . 15879 1 18 . GLU . 15879 1 19 . LEU . 15879 1 20 . ARG . 15879 1 21 . ASP . 15879 1 22 . PHE . 15879 1 23 . ILE . 15879 1 24 . GLU . 15879 1 25 . LYS . 15879 1 26 . PHE . 15879 1 27 . DNS . 15879 1 28 . GLY . 15879 1 29 . ARG . 15879 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 . GLY 1 1 15879 1 . GLN 2 2 15879 1 . GLN 3 3 15879 1 . TYR 4 4 15879 1 . THR 5 5 15879 1 . ALA 6 6 15879 1 . NAL 7 7 15879 1 . ILE 8 8 15879 1 . LYS 9 9 15879 1 . GLY 10 10 15879 1 . ARG 11 11 15879 1 . THR 12 12 15879 1 . PHE 13 13 15879 1 . ARG 14 14 15879 1 . ASN 15 15 15879 1 . GLU 16 16 15879 1 . LYS 17 17 15879 1 . GLU 18 18 15879 1 . LEU 19 19 15879 1 . ARG 20 20 15879 1 . ASP 21 21 15879 1 . PHE 22 22 15879 1 . ILE 23 23 15879 1 . GLU 24 24 15879 1 . LYS 25 25 15879 1 . PHE 26 26 15879 1 . DNS 27 27 15879 1 . GLY 28 28 15879 1 . ARG 29 29 15879 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 15879 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Subvariant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $FSD_mod . . 'no natural source' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 15879 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 15879 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $FSD_mod . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 15879 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_NAL _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_NAL _Chem_comp.Entry_ID 15879 _Chem_comp.ID NAL _Chem_comp.Provenance . _Chem_comp.Name BETA-(2-NAPHTHYL)-ALANINE _Chem_comp.Type 'L-peptide linking' _Chem_comp.BMRB_code . _Chem_comp.PDB_code NAL _Chem_comp.Ambiguous_flag . _Chem_comp.Initial_date . _Chem_comp.Modified_date . _Chem_comp.Release_status . _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code . _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _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 NAL _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic no _Chem_comp.Aromatic yes _Chem_comp.Formula 'C13 H13 N O2' _Chem_comp.Formula_weight 215.248 _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 . _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag . _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site . _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 Fri Feb 15 20:02:23 2008 ; _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 c1ccc2cc(ccc2c1)CC(C(=O)O)N SMILES 'OpenEye OEToolkits' 1.5.0 15879 NAL c1ccc2cc(ccc2c1)C[C@@H](C(=O)O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 15879 NAL InChI=1/C13H13NO2/c14-12(13(15)16)8-9-5-6-10-3-1-2-4-11(10)7-9/h1-7,12H,8,14H2,(H,15,16)/t12-/m0/s1 InChI InChI 1.01 15879 NAL N[C@@H](Cc1ccc2ccccc2c1)C(O)=O SMILES_CANONICAL CACTVS 3.341 15879 NAL N[CH](Cc1ccc2ccccc2c1)C(O)=O SMILES CACTVS 3.341 15879 NAL O=C(O)C(N)Cc2ccc1c(cccc1)c2 SMILES ACDLabs 10.04 15879 NAL 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 '(2S)-2-amino-3-naphthalen-2-yl-propanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 15879 NAL '(2S)-2-amino-3-naphthalen-2-ylpropanoic acid (non-preferred name)' 'SYSTEMATIC NAME' ACDLabs 10.04 15879 NAL 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 C1 . C1 . . C . N . 0 . . . . yes no . . . . . . . . . . . . . . . 15879 NAL C10 . C10 . . C . S . 0 . . . . no no . . . . . . . . . . . . . . . 15879 NAL C11 . C11 . . C . N . 0 . . . . no no . . . . . . . . . . . . . . . 15879 NAL C2 . C2 . . C . N . 0 . . . . yes no . . . . . . . . . . . . . . . 15879 NAL C3 . C3 . . C . N . 0 . . . . yes no . . . . . . . . . . . . . . . 15879 NAL C4 . C4 . . C . N . 0 . . . . yes no . . . . . . . . . . . . . . . 15879 NAL C4A . C4A . . C . N . 0 . . . . yes no . . . . . . . . . . . . . . . 15879 NAL C5 . C5 . . C . N . 0 . . . . yes no . . . . . . . . . . . . . . . 15879 NAL C6 . C6 . . C . N . 0 . . . . yes no . . . . . . . . . . . . . . . 15879 NAL C7 . C7 . . C . N . 0 . . . . yes no . . . . . . . . . . . . . . . 15879 NAL C8 . C8 . . C . N . 0 . . . . yes no . . . . . . . . . . . . . . . 15879 NAL C8A . C8A . . C . N . 0 . . . . yes no . . . . . . . . . . . . . . . 15879 NAL C9 . C9 . . C . N . 0 . . . . no no . . . . . . . . . . . . . . . 15879 NAL H1 . H1 . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 15879 NAL H10 . H10 . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 15879 NAL H3 . H3 . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 15879 NAL H4 . H4 . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 15879 NAL H5 . H5 . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 15879 NAL H6 . H6 . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 15879 NAL H7 . H7 . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 15879 NAL H8 . H8 . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 15879 NAL H91 . H91 . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 15879 NAL H92 . H92 . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 15879 NAL HN1 . HN1 . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 15879 NAL HN2 . HN2 . . H . N . 0 . . . . no yes . . . . . . . . . . . . . . . 15879 NAL HXT . HXT . . H . N . 0 . . . . no yes . . . . . . . . . . . . . . . 15879 NAL N . N . . N . N . 0 . . . . no no . . . . . . . . . . . . . . . 15879 NAL O2 . O2 . . O . N . 0 . . . . no no . . . . . . . . . . . . . . . 15879 NAL OXT . OXT . . O . N . 0 . . . . no yes . . . . . . . . . . . . . . . 15879 NAL 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 . DOUB C6 C5 . . . . 15879 NAL 2 . SING C6 C7 . . . . 15879 NAL 3 . SING C5 C4A . . . . 15879 NAL 4 . DOUB C7 C8 . . . . 15879 NAL 5 . DOUB C4A C4 . . . . 15879 NAL 6 . SING C4A C8A . . . . 15879 NAL 7 . SING C8 C8A . . . . 15879 NAL 8 . SING C4 C3 . . . . 15879 NAL 9 . DOUB C8A C1 . . . . 15879 NAL 10 . DOUB C3 C2 . . . . 15879 NAL 11 . SING C1 C2 . . . . 15879 NAL 12 . SING C2 C9 . . . . 15879 NAL 13 . SING C9 C10 . . . . 15879 NAL 14 . SING C10 N . . . . 15879 NAL 15 . SING C10 C11 . . . . 15879 NAL 16 . DOUB C11 O2 . . . . 15879 NAL 17 . SING C11 OXT . . . . 15879 NAL 18 . SING C1 H1 . . . . 15879 NAL 19 . SING C3 H3 . . . . 15879 NAL 20 . SING C4 H4 . . . . 15879 NAL 21 . SING C5 H5 . . . . 15879 NAL 22 . SING C6 H6 . . . . 15879 NAL 23 . SING C7 H7 . . . . 15879 NAL 24 . SING C8 H8 . . . . 15879 NAL 25 . SING C9 H91 . . . . 15879 NAL 26 . SING C9 H92 . . . . 15879 NAL 27 . SING C10 H10 . . . . 15879 NAL 28 . SING N HN1 . . . . 15879 NAL 29 . SING N HN2 . . . . 15879 NAL 30 . SING OXT HXT . . . . 15879 NAL stop_ save_ save_chem_comp_DNS _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_DNS _Chem_comp.Entry_ID 15879 _Chem_comp.ID DNS _Chem_comp.Provenance . _Chem_comp.Name N~6~-{[5-(DIMETHYLAMINO)-1-NAPHTHYL]SULFONYL}-L-LYSINE _Chem_comp.Type 'L-peptide linking' _Chem_comp.BMRB_code . _Chem_comp.PDB_code DNS _Chem_comp.Ambiguous_flag . _Chem_comp.Initial_date . _Chem_comp.Modified_date . _Chem_comp.Release_status . _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code . _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _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 DNS _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic no _Chem_comp.Aromatic yes _Chem_comp.Formula 'C18 H25 N3 O4 S' _Chem_comp.Formula_weight 379.474 _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 . _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag . _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site . _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 Fri Feb 15 18:40:39 2008 ; _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 CN(C)c1cccc2c1cccc2S(=O)(=O)NCCCCC(C(=O)O)N SMILES 'OpenEye OEToolkits' 1.5.0 15879 DNS CN(C)c1cccc2c1cccc2S(=O)(=O)NCCCC[C@@H](C(=O)O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 15879 DNS CN(C)c1cccc2c1cccc2[S](=O)(=O)NCCCC[C@H](N)C(O)=O SMILES_CANONICAL CACTVS 3.341 15879 DNS CN(C)c1cccc2c1cccc2[S](=O)(=O)NCCCC[CH](N)C(O)=O SMILES CACTVS 3.341 15879 DNS InChI=1/C18H25N3O4S/c1-21(2)16-10-5-8-14-13(16)7-6-11-17(14)26(24,25)20-12-4-3-9-15(19)18(22)23/h5-8,10-11,15,20H,3-4,9,12,19H2,1-2H3,(H,22,23)/t15-/m0/s1 InChI InChI 1.01 15879 DNS O=C(O)C(N)CCCCNS(=O)(=O)c1cccc2c1cccc2N(C)C SMILES ACDLabs 10.04 15879 DNS 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 '(2S)-2-amino-6-[(5-dimethylaminonaphthalen-1-yl)sulfonylamino]hexanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 15879 DNS N~6~-{[5-(dimethylamino)naphthalen-1-yl]sulfonyl}-L-lysine 'SYSTEMATIC NAME' ACDLabs 10.04 15879 DNS 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 C . C . . C . N . 0 . . . . no no . . . . . . . . . . . . . . . 15879 DNS C1 . C1 . . C . N . 0 . . . . no no . . . . . . . . . . . . . . . 15879 DNS C10 . C10 . . C . N . 0 . . . . yes no . . . . . . . . . . . . . . . 15879 DNS C11 . C11 . . C . N . 0 . . . . yes no . . . . . . . . . . . . . . . 15879 DNS C12 . C12 . . C . N . 0 . . . . yes no . . . . . . . . . . . . . . . 15879 DNS C2 . C2 . . C . N . 0 . . . . no no . . . . . . . . . . . . . . . 15879 DNS C3 . C3 . . C . N . 0 . . . . yes no . . . . . . . . . . . . . . . 15879 DNS C4 . C4 . . C . N . 0 . . . . yes no . . . . . . . . . . . . . . . 15879 DNS C5 . C5 . . C . N . 0 . . . . yes no . . . . . . . . . . . . . . . 15879 DNS C6 . C6 . . C . N . 0 . . . . yes no . . . . . . . . . . . . . . . 15879 DNS C7 . C7 . . C . N . 0 . . . . yes no . . . . . . . . . . . . . . . 15879 DNS C8 . C8 . . C . N . 0 . . . . yes no . . . . . . . . . . . . . . . 15879 DNS C9 . C9 . . C . N . 0 . . . . yes no . . . . . . . . . . . . . . . 15879 DNS CA . CA . . C . S . 0 . . . . no no . . . . . . . . . . . . . . . 15879 DNS CB . CB . . C . N . 0 . . . . no no . . . . . . . . . . . . . . . 15879 DNS CD . CD . . C . N . 0 . . . . no no . . . . . . . . . . . . . . . 15879 DNS CE . CE . . C . N . 0 . . . . no no . . . . . . . . . . . . . . . 15879 DNS CG . CG . . C . N . 0 . . . . no no . . . . . . . . . . . . . . . 15879 DNS H . H . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 15879 DNS H10 . H10 . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 15879 DNS H11 . H11 . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 15879 DNS H11A . H11A . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 15879 DNS H12 . H12 . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 15879 DNS H13 . H13 . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 15879 DNS H2 . H2 . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 15879 DNS H21 . H21 . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 15879 DNS H22 . H22 . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 15879 DNS H23 . H23 . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 15879 DNS H4 . H4 . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 15879 DNS H5 . H5 . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 15879 DNS H6 . H6 . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 15879 DNS H9 . H9 . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 15879 DNS HA . HA . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 15879 DNS HB2 . HB2 . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 15879 DNS HB3 . HB3 . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 15879 DNS HD2 . HD2 . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 15879 DNS HD3 . HD3 . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 15879 DNS HE2 . HE2 . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 15879 DNS HE3 . HE3 . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 15879 DNS HG2 . HG2 . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 15879 DNS HG3 . HG3 . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 15879 DNS HO . HO . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 15879 DNS HZ . HZ . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 15879 DNS N . N . . N . N . 0 . . . . no no . . . . . . . . . . . . . . . 15879 DNS N1 . N1 . . N . N . 0 . . . . no no . . . . . . . . . . . . . . . 15879 DNS NZ . NZ . . N . N . 0 . . . . no no . . . . . . . . . . . . . . . 15879 DNS O . O . . O . N . 0 . . . . no no . . . . . . . . . . . . . . . 15879 DNS OA . OA . . O . N . 0 . . . . no no . . . . . . . . . . . . . . . 15879 DNS OB . OB . . O . N . 0 . . . . no no . . . . . . . . . . . . . . . 15879 DNS OXT . OXT . . O . N . 0 . . . . no no . . . . . . . . . . . . . . . 15879 DNS S . S . . S . N . 0 . . . . no no . . . . . . . . . . . . . . . 15879 DNS 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 C1 N1 . . . . 15879 DNS 2 . SING C1 H11A . . . . 15879 DNS 3 . SING C1 H12 . . . . 15879 DNS 4 . SING C1 H13 . . . . 15879 DNS 5 . SING N1 C2 . . . . 15879 DNS 6 . SING N1 C3 . . . . 15879 DNS 7 . SING C2 H21 . . . . 15879 DNS 8 . SING C2 H22 . . . . 15879 DNS 9 . SING C2 H23 . . . . 15879 DNS 10 . SING C3 C4 . . . . 15879 DNS 11 . DOUB C3 C12 . . . . 15879 DNS 12 . DOUB C4 C5 . . . . 15879 DNS 13 . SING C4 H4 . . . . 15879 DNS 14 . SING C5 C6 . . . . 15879 DNS 15 . SING C5 H5 . . . . 15879 DNS 16 . DOUB C6 C7 . . . . 15879 DNS 17 . SING C6 H6 . . . . 15879 DNS 18 . SING C7 C8 . . . . 15879 DNS 19 . SING C7 C12 . . . . 15879 DNS 20 . SING C8 S . . . . 15879 DNS 21 . DOUB C8 C9 . . . . 15879 DNS 22 . DOUB S OA . . . . 15879 DNS 23 . DOUB S OB . . . . 15879 DNS 24 . SING S NZ . . . . 15879 DNS 25 . SING NZ CE . . . . 15879 DNS 26 . SING NZ HZ . . . . 15879 DNS 27 . SING CE CD . . . . 15879 DNS 28 . SING CE HE3 . . . . 15879 DNS 29 . SING CE HE2 . . . . 15879 DNS 30 . SING CD CG . . . . 15879 DNS 31 . SING CD HD3 . . . . 15879 DNS 32 . SING CD HD2 . . . . 15879 DNS 33 . SING CG CB . . . . 15879 DNS 34 . SING CG HG3 . . . . 15879 DNS 35 . SING CG HG2 . . . . 15879 DNS 36 . SING CB CA . . . . 15879 DNS 37 . SING CB HB3 . . . . 15879 DNS 38 . SING CB HB2 . . . . 15879 DNS 39 . SING CA C . . . . 15879 DNS 40 . SING CA N . . . . 15879 DNS 41 . SING CA HA . . . . 15879 DNS 42 . SING C OXT . . . . 15879 DNS 43 . DOUB C O . . . . 15879 DNS 44 . SING OXT HO . . . . 15879 DNS 45 . SING N H . . . . 15879 DNS 46 . SING N H2 . . . . 15879 DNS 47 . SING C9 C10 . . . . 15879 DNS 48 . SING C9 H9 . . . . 15879 DNS 49 . DOUB C10 C11 . . . . 15879 DNS 50 . SING C10 H10 . . . . 15879 DNS 51 . SING C11 C12 . . . . 15879 DNS 52 . SING C11 H11 . . . . 15879 DNS stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 15879 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 FSD_mod 'natural abundance' . . 1 $FSD_mod . . 1 . . mM . . . . 15879 1 2 DSS 'natural abundance' . . . . . . 0.05 . . mM . . . . 15879 1 3 D2O '[U-99.9% 2H]' . . . . . . 10 . . % . . . . 15879 1 4 H2O 'natural abundance' . . . . . . 90 . . % . . . . 15879 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 15879 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0 . M 15879 1 pH 5.0 . pH 15879 1 pressure 1 . atm 15879 1 temperature 323 . K 15879 1 stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 15879 _Software.ID 1 _Software.Name NMRPipe _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 15879 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 15879 1 stop_ save_ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 15879 _Software.ID 2 _Software.Name TOPSPIN _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 15879 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 15879 2 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 15879 _Software.ID 3 _Software.Name SPARKY _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 15879 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 15879 3 'data analysis' 15879 3 'peak picking' 15879 3 stop_ save_ save_X-PLOR_NIH _Software.Sf_category software _Software.Sf_framecode X-PLOR_NIH _Software.Entry_ID 15879 _Software.ID 4 _Software.Name 'X-PLOR NIH' _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Schwieters, Kuszewski, Tjandra and Clore' . . 15879 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 15879 4 stop_ save_ save_TALOS _Software.Sf_category software _Software.Sf_framecode TALOS _Software.Entry_ID 15879 _Software.ID 5 _Software.Name TALOS _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Cornilescu, Delaglio and Bax' . . 15879 5 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 15879 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 15879 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DMX _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 15879 _NMR_spectrometer.ID 2 _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 15879 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker DMX . 500 . . . 15879 1 2 spectrometer_2 Bruker Avance . 600 . . . 15879 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 15879 _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 $spectrometer_1 . . . . . . . . . . . . . . . . 15879 1 2 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 15879 1 3 '2D DQF-COSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15879 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 15879 _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.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl carbon' . . . . ppm 0 internal direct 1.0 . . . . . . . . . 15879 1 H 1 DSS 'methyl protons' . . . . ppm 0 internal direct 1 . . . . . . . . . 15879 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 15879 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-1H TOCSY' . . . 15879 1 2 '2D 1H-1H NOESY' . . . 15879 1 3 '2D DQF-COSY' . . . 15879 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 2 2 GLN HA H 1 4.431 . . 1 . . . . 2 GLN HA . 15879 1 2 . 1 1 2 2 GLN CA C 13 55.356 . . 1 . . . . 2 GLN CA . 15879 1 3 . 1 1 3 3 GLN H H 1 8.498 . . 1 . . . . 3 GLN HN . 15879 1 4 . 1 1 3 3 GLN HA H 1 4.389 . . 1 . . . . 3 GLN HA . 15879 1 5 . 1 1 3 3 GLN HB2 H 1 2.041 . . . . . . . 3 GLN HB1 . 15879 1 6 . 1 1 3 3 GLN HB3 H 1 1.973 . . . . . . . 3 GLN HB2 . 15879 1 7 . 1 1 3 3 GLN HG2 H 1 2.337 . . . . . . . 3 GLN HG# . 15879 1 8 . 1 1 3 3 GLN HG3 H 1 2.337 . . . . . . . 3 GLN HG# . 15879 1 9 . 1 1 3 3 GLN CA C 13 56.006 . . 1 . . . . 3 GLN CA . 15879 1 10 . 1 1 4 4 TYR H H 1 8.236 . . 1 . . . . 4 TYR HN . 15879 1 11 . 1 1 4 4 TYR HA H 1 4.599 . . 1 . . . . 4 TYR HA . 15879 1 12 . 1 1 4 4 TYR HB2 H 1 3.055 . . . . . . . 4 TYR HB1 . 15879 1 13 . 1 1 4 4 TYR HB3 H 1 2.974 . . . . . . . 4 TYR HB2 . 15879 1 14 . 1 1 4 4 TYR HD1 H 1 7.061 . . . . . . . 4 TYR HD# . 15879 1 15 . 1 1 4 4 TYR HD2 H 1 7.061 . . . . . . . 4 TYR HD# . 15879 1 16 . 1 1 4 4 TYR HE1 H 1 6.804 . . . . . . . 4 TYR HE# . 15879 1 17 . 1 1 4 4 TYR HE2 H 1 6.804 . . . . . . . 4 TYR HE# . 15879 1 18 . 1 1 5 5 THR H H 1 7.881 . . 1 . . . . 5 THR HN . 15879 1 19 . 1 1 5 5 THR HA H 1 4.216 . . 1 . . . . 5 THR HA . 15879 1 20 . 1 1 5 5 THR HB H 1 4.144 . . 1 . . . . 5 THR HB . 15879 1 21 . 1 1 5 5 THR HG21 H 1 1.128 . . . . . . . 5 THR HG2# . 15879 1 22 . 1 1 5 5 THR HG22 H 1 1.128 . . . . . . . 5 THR HG2# . 15879 1 23 . 1 1 5 5 THR HG23 H 1 1.128 . . . . . . . 5 THR HG2# . 15879 1 24 . 1 1 5 5 THR CA C 13 62.394 . . 1 . . . . 5 THR CA . 15879 1 25 . 1 1 6 6 ALA H H 1 7.992 . . 1 . . . . 6 ALA HN . 15879 1 26 . 1 1 6 6 ALA HA H 1 4.332 . . 1 . . . . 6 ALA HA . 15879 1 27 . 1 1 6 6 ALA HB1 H 1 1.339 . . . . . . . 6 ALA HB# . 15879 1 28 . 1 1 6 6 ALA HB2 H 1 1.339 . . . . . . . 6 ALA HB# . 15879 1 29 . 1 1 6 6 ALA HB3 H 1 1.339 . . . . . . . 6 ALA HB# . 15879 1 30 . 1 1 6 6 ALA CA C 13 52.838 . . 1 . . . . 6 ALA CA . 15879 1 31 . 1 1 7 7 NAL H1 H 1 7.650 . . . . . . . 7 NAL H1 . 15879 1 32 . 1 1 7 7 NAL H3 H 1 7.308 . . . . . . . 7 NAL H3 . 15879 1 33 . 1 1 7 7 NAL H4 H 1 7.754 . . . . . . . 7 NAL H4 . 15879 1 34 . 1 1 7 7 NAL H8 H 1 7.754 . . . . . . . 7 NAL H8 . 15879 1 35 . 1 1 7 7 NAL H10 H 1 4.781 . . . . . . . 7 NAL HA . 15879 1 36 . 1 1 7 7 NAL H91 H 1 3.273 . . . . . . . 7 NAL HB# . 15879 1 37 . 1 1 7 7 NAL H92 H 1 3.273 . . . . . . . 7 NAL HB# . 15879 1 38 . 1 1 7 7 NAL H H 1 7.992 . . 1 . . . . 7 NAL HN . 15879 1 39 . 1 1 7 7 NAL C10 C 13 58.007 . . . . . . . 7 NAL CA . 15879 1 40 . 1 1 8 8 ILE H H 1 7.747 . . 1 . . . . 8 ILE HN . 15879 1 41 . 1 1 8 8 ILE HA H 1 4.166 . . 1 . . . . 8 ILE HA . 15879 1 42 . 1 1 8 8 ILE HB H 1 1.800 . . 1 . . . . 8 ILE HB . 15879 1 43 . 1 1 8 8 ILE HD11 H 1 0.724 . . . . . . . 8 ILE HD1# . 15879 1 44 . 1 1 8 8 ILE HD12 H 1 0.724 . . . . . . . 8 ILE HD1# . 15879 1 45 . 1 1 8 8 ILE HD13 H 1 0.724 . . . . . . . 8 ILE HD1# . 15879 1 46 . 1 1 8 8 ILE HG12 H 1 1.361 . . . . . . . 8 ILE HG11 . 15879 1 47 . 1 1 8 8 ILE HG13 H 1 1.058 . . . . . . . 8 ILE HG12 . 15879 1 48 . 1 1 8 8 ILE HG21 H 1 0.823 . . . . . . . 8 ILE HG2# . 15879 1 49 . 1 1 8 8 ILE HG22 H 1 0.823 . . . . . . . 8 ILE HG2# . 15879 1 50 . 1 1 8 8 ILE HG23 H 1 0.823 . . . . . . . 8 ILE HG2# . 15879 1 51 . 1 1 8 8 ILE CA C 13 60.997 . . 1 . . . . 8 ILE CA . 15879 1 52 . 1 1 9 9 LYS H H 1 8.044 . . 1 . . . . 9 LYS HN . 15879 1 53 . 1 1 9 9 LYS HA H 1 4.143 . . 1 . . . . 9 LYS HA . 15879 1 54 . 1 1 9 9 LYS HB2 H 1 1.847 . . . . . . . 9 LYS HB1 . 15879 1 55 . 1 1 9 9 LYS HB3 H 1 1.763 . . . . . . . 9 LYS HB2 . 15879 1 56 . 1 1 9 9 LYS HD2 H 1 1.714 . . . . . . . 9 LYS HD# . 15879 1 57 . 1 1 9 9 LYS HD3 H 1 1.714 . . . . . . . 9 LYS HD# . 15879 1 58 . 1 1 9 9 LYS HE2 H 1 3.015 . . . . . . . 9 LYS HE# . 15879 1 59 . 1 1 9 9 LYS HE3 H 1 3.015 . . . . . . . 9 LYS HE# . 15879 1 60 . 1 1 9 9 LYS HG2 H 1 1.458 . . . . . . . 9 LYS HG1 . 15879 1 61 . 1 1 9 9 LYS HG3 H 1 1.418 . . . . . . . 9 LYS HG2 . 15879 1 62 . 1 1 9 9 LYS CA C 13 56.732 . . 1 . . . . 9 LYS CA . 15879 1 63 . 1 1 10 10 GLY H H 1 8.197 . . 1 . . . . 10 GLY HN . 15879 1 64 . 1 1 10 10 GLY HA2 H 1 4.015 . . . . . . . 10 GLY HA1 . 15879 1 65 . 1 1 10 10 GLY HA3 H 1 3.854 . . . . . . . 10 GLY HA2 . 15879 1 66 . 1 1 10 10 GLY CA C 13 45.352 . . 1 . . . . 10 GLY CA . 15879 1 67 . 1 1 11 11 ARG H H 1 7.769 . . 1 . . . . 11 ARG HN . 15879 1 68 . 1 1 11 11 ARG HA H 1 4.357 . . 1 . . . . 11 ARG HA . 15879 1 69 . 1 1 11 11 ARG HB2 H 1 1.575 . . . . . . . 11 ARG HB# . 15879 1 70 . 1 1 11 11 ARG HB3 H 1 1.575 . . . . . . . 11 ARG HB# . 15879 1 71 . 1 1 11 11 ARG HD2 H 1 2.910 . . . . . . . 11 ARG HD# . 15879 1 72 . 1 1 11 11 ARG HD3 H 1 2.910 . . . . . . . 11 ARG HD# . 15879 1 73 . 1 1 11 11 ARG HE H 1 6.975 . . 1 . . . . 11 ARG HE . 15879 1 74 . 1 1 11 11 ARG HG2 H 1 1.333 . . . . . . . 11 ARG HG# . 15879 1 75 . 1 1 11 11 ARG HG3 H 1 1.333 . . . . . . . 11 ARG HG# . 15879 1 76 . 1 1 11 11 ARG CA C 13 55.356 . . 1 . . . . 11 ARG CA . 15879 1 77 . 1 1 12 12 THR H H 1 7.891 . . 1 . . . . 12 THR HN . 15879 1 78 . 1 1 12 12 THR HA H 1 4.352 . . 1 . . . . 12 THR HA . 15879 1 79 . 1 1 12 12 THR HB H 1 4.000 . . 1 . . . . 12 THR HB . 15879 1 80 . 1 1 12 12 THR HG21 H 1 1.050 . . . . . . . 12 THR HG2# . 15879 1 81 . 1 1 12 12 THR HG22 H 1 1.050 . . . . . . . 12 THR HG2# . 15879 1 82 . 1 1 12 12 THR HG23 H 1 1.050 . . . . . . . 12 THR HG2# . 15879 1 83 . 1 1 12 12 THR CA C 13 61.230 . . 1 . . . . 12 THR CA . 15879 1 84 . 1 1 13 13 PHE H H 1 8.194 . . 1 . . . . 13 PHE HN . 15879 1 85 . 1 1 13 13 PHE HA H 1 4.806 . . 1 . . . . 13 PHE HA . 15879 1 86 . 1 1 13 13 PHE HB2 H 1 3.159 . . . . . . . 13 PHE HB1 . 15879 1 87 . 1 1 13 13 PHE HB3 H 1 2.908 . . . . . . . 13 PHE HB2 . 15879 1 88 . 1 1 13 13 PHE HD1 H 1 7.147 . . . . . . . 13 PHE HD# . 15879 1 89 . 1 1 13 13 PHE HD2 H 1 7.147 . . . . . . . 13 PHE HD# . 15879 1 90 . 1 1 13 13 PHE HE1 H 1 6.939 . . . . . . . 13 PHE HE# . 15879 1 91 . 1 1 13 13 PHE HE2 H 1 6.939 . . . . . . . 13 PHE HE# . 15879 1 92 . 1 1 13 13 PHE HZ H 1 6.347 . . 1 . . . . 13 PHE HZ . 15879 1 93 . 1 1 13 13 PHE CA C 13 56.923 . . 1 . . . . 13 PHE CA . 15879 1 94 . 1 1 14 14 ARG H H 1 9.143 . . 1 . . . . 14 ARG HN . 15879 1 95 . 1 1 14 14 ARG HA H 1 4.285 . . 1 . . . . 14 ARG HA . 15879 1 96 . 1 1 14 14 ARG HB2 H 1 1.947 . . . . . . . 14 ARG HB1 . 15879 1 97 . 1 1 14 14 ARG HB3 H 1 1.857 . . . . . . . 14 ARG HB2 . 15879 1 98 . 1 1 14 14 ARG HD2 H 1 3.271 . . . . . . . 14 ARG HD# . 15879 1 99 . 1 1 14 14 ARG HD3 H 1 3.271 . . . . . . . 14 ARG HD# . 15879 1 100 . 1 1 14 14 ARG HG2 H 1 1.836 . . . . . . . 14 ARG HG1 . 15879 1 101 . 1 1 14 14 ARG HG3 H 1 1.790 . . . . . . . 14 ARG HG2 . 15879 1 102 . 1 1 14 14 ARG CA C 13 57.406 . . 1 . . . . 14 ARG CA . 15879 1 103 . 1 1 15 15 ASN H H 1 7.696 . . 1 . . . . 15 ASN HN . 15879 1 104 . 1 1 15 15 ASN HA H 1 4.724 . . 1 . . . . 15 ASN HA . 15879 1 105 . 1 1 15 15 ASN HB2 H 1 3.225 . . . . . . . 15 ASN HB1 . 15879 1 106 . 1 1 15 15 ASN HB3 H 1 3.100 . . . . . . . 15 ASN HB2 . 15879 1 107 . 1 1 15 15 ASN HD21 H 1 7.574 . . . . . . . 15 ASN HD21 . 15879 1 108 . 1 1 15 15 ASN HD22 H 1 6.895 . . . . . . . 15 ASN HD22 . 15879 1 109 . 1 1 16 16 GLU H H 1 8.884 . . 1 . . . . 16 GLU HN . 15879 1 110 . 1 1 16 16 GLU HA H 1 3.998 . . 1 . . . . 16 GLU HA . 15879 1 111 . 1 1 16 16 GLU HB2 H 1 2.130 . . . . . . . 16 GLU HB# . 15879 1 112 . 1 1 16 16 GLU HB3 H 1 2.130 . . . . . . . 16 GLU HB# . 15879 1 113 . 1 1 16 16 GLU HG2 H 1 2.383 . . . . . . . 16 GLU HG# . 15879 1 114 . 1 1 16 16 GLU HG3 H 1 2.383 . . . . . . . 16 GLU HG# . 15879 1 115 . 1 1 16 16 GLU CA C 13 59.272 . . 1 . . . . 16 GLU CA . 15879 1 116 . 1 1 17 17 LYS H H 1 8.121 . . 1 . . . . 17 LYS HN . 15879 1 117 . 1 1 17 17 LYS HA H 1 4.035 . . 1 . . . . 17 LYS HA . 15879 1 118 . 1 1 17 17 LYS HB2 H 1 1.938 . . . . . . . 17 LYS HB# . 15879 1 119 . 1 1 17 17 LYS HB3 H 1 1.938 . . . . . . . 17 LYS HB# . 15879 1 120 . 1 1 17 17 LYS HE2 H 1 3.093 . . . . . . . 17 LYS HE# . 15879 1 121 . 1 1 17 17 LYS HE3 H 1 3.093 . . . . . . . 17 LYS HE# . 15879 1 122 . 1 1 17 17 LYS HG2 H 1 1.513 . . . . . . . 17 LYS HG# . 15879 1 123 . 1 1 17 17 LYS HG3 H 1 1.513 . . . . . . . 17 LYS HG# . 15879 1 124 . 1 1 17 17 LYS CA C 13 59.341 . . 1 . . . . 17 LYS CA . 15879 1 125 . 1 1 18 18 GLU H H 1 8.173 . . 1 . . . . 18 GLU HN . 15879 1 126 . 1 1 18 18 GLU HA H 1 4.228 . . 1 . . . . 18 GLU HA . 15879 1 127 . 1 1 18 18 GLU HB2 H 1 2.343 . . . . . . . 18 GLU HB1 . 15879 1 128 . 1 1 18 18 GLU HB3 H 1 2.245 . . . . . . . 18 GLU HB2 . 15879 1 129 . 1 1 18 18 GLU HG2 H 1 2.682 . . . . . . . 18 GLU HG1 . 15879 1 130 . 1 1 18 18 GLU HG3 H 1 2.504 . . . . . . . 18 GLU HG2 . 15879 1 131 . 1 1 18 18 GLU CA C 13 59.143 . . 1 . . . . 18 GLU CA . 15879 1 132 . 1 1 19 19 LEU H H 1 7.383 . . 1 . . . . 19 LEU HN . 15879 1 133 . 1 1 19 19 LEU HA H 1 3.646 . . 1 . . . . 19 LEU HA . 15879 1 134 . 1 1 19 19 LEU HB2 H 1 1.817 . . . . . . . 19 LEU HB1 . 15879 1 135 . 1 1 19 19 LEU HB3 H 1 1.350 . . . . . . . 19 LEU HB2 . 15879 1 136 . 1 1 19 19 LEU HD11 H 1 0.674 . . . . . . . 19 LEU HD1# . 15879 1 137 . 1 1 19 19 LEU HD12 H 1 0.674 . . . . . . . 19 LEU HD1# . 15879 1 138 . 1 1 19 19 LEU HD13 H 1 0.674 . . . . . . . 19 LEU HD1# . 15879 1 139 . 1 1 19 19 LEU HD21 H 1 0.482 . . . . . . . 19 LEU HD2# . 15879 1 140 . 1 1 19 19 LEU HD22 H 1 0.482 . . . . . . . 19 LEU HD2# . 15879 1 141 . 1 1 19 19 LEU HD23 H 1 0.482 . . . . . . . 19 LEU HD2# . 15879 1 142 . 1 1 19 19 LEU HG H 1 1.209 . . 1 . . . . 19 LEU HG . 15879 1 143 . 1 1 19 19 LEU CA C 13 57.594 . . 1 . . . . 19 LEU CA . 15879 1 144 . 1 1 20 20 ARG H H 1 8.353 . . 1 . . . . 20 ARG HN . 15879 1 145 . 1 1 20 20 ARG HA H 1 3.854 . . 1 . . . . 20 ARG HA . 15879 1 146 . 1 1 20 20 ARG HB2 H 1 1.993 . . . . . . . 20 ARG HB# . 15879 1 147 . 1 1 20 20 ARG HB3 H 1 1.993 . . . . . . . 20 ARG HB# . 15879 1 148 . 1 1 20 20 ARG HD2 H 1 3.188 . . . . . . . 20 ARG HD# . 15879 1 149 . 1 1 20 20 ARG HD3 H 1 3.188 . . . . . . . 20 ARG HD# . 15879 1 150 . 1 1 20 20 ARG HG2 H 1 1.775 . . . . . . . 20 ARG HG1 . 15879 1 151 . 1 1 20 20 ARG HG3 H 1 1.625 . . . . . . . 20 ARG HG2 . 15879 1 152 . 1 1 20 20 ARG CA C 13 59.831 . . 1 . . . . 20 ARG CA . 15879 1 153 . 1 1 21 21 ASP H H 1 8.481 . . 1 . . . . 21 ASP HN . 15879 1 154 . 1 1 21 21 ASP HA H 1 4.395 . . 1 . . . . 21 ASP HA . 15879 1 155 . 1 1 21 21 ASP HB2 H 1 2.881 . . . . . . . 21 ASP HB1 . 15879 1 156 . 1 1 21 21 ASP HB3 H 1 2.730 . . . . . . . 21 ASP HB2 . 15879 1 157 . 1 1 21 21 ASP CA C 13 57.083 . . 1 . . . . 21 ASP CA . 15879 1 158 . 1 1 22 22 PHE H H 1 7.803 . . 1 . . . . 22 PHE HN . 15879 1 159 . 1 1 22 22 PHE HA H 1 4.315 . . 1 . . . . 22 PHE HA . 15879 1 160 . 1 1 22 22 PHE HB2 H 1 3.368 . . . . . . . 22 PHE HB1 . 15879 1 161 . 1 1 22 22 PHE HB3 H 1 3.250 . . . . . . . 22 PHE HB2 . 15879 1 162 . 1 1 22 22 PHE HD1 H 1 7.152 . . . . . . . 22 PHE HD# . 15879 1 163 . 1 1 22 22 PHE HD2 H 1 7.152 . . . . . . . 22 PHE HD# . 15879 1 164 . 1 1 22 22 PHE HE1 H 1 6.945 . . . . . . . 22 PHE HE# . 15879 1 165 . 1 1 22 22 PHE HE2 H 1 6.945 . . . . . . . 22 PHE HE# . 15879 1 166 . 1 1 23 23 ILE H H 1 8.248 . . 1 . . . . 23 ILE HN . 15879 1 167 . 1 1 23 23 ILE HA H 1 3.406 . . 1 . . . . 23 ILE HA . 15879 1 168 . 1 1 23 23 ILE HB H 1 1.828 . . 1 . . . . 23 ILE HB . 15879 1 169 . 1 1 23 23 ILE HD11 H 1 0.484 . . . . . . . 23 ILE HD1# . 15879 1 170 . 1 1 23 23 ILE HD12 H 1 0.484 . . . . . . . 23 ILE HD1# . 15879 1 171 . 1 1 23 23 ILE HD13 H 1 0.484 . . . . . . . 23 ILE HD1# . 15879 1 172 . 1 1 23 23 ILE HG12 H 1 1.589 . . . . . . . 23 ILE HG11 . 15879 1 173 . 1 1 23 23 ILE HG13 H 1 1.000 . . . . . . . 23 ILE HG12 . 15879 1 174 . 1 1 23 23 ILE HG21 H 1 0.552 . . . . . . . 23 ILE HG2# . 15879 1 175 . 1 1 23 23 ILE HG22 H 1 0.552 . . . . . . . 23 ILE HG2# . 15879 1 176 . 1 1 23 23 ILE HG23 H 1 0.552 . . . . . . . 23 ILE HG2# . 15879 1 177 . 1 1 23 23 ILE CA C 13 64.236 . . 1 . . . . 23 ILE CA . 15879 1 178 . 1 1 24 24 GLU H H 1 8.306 . . 1 . . . . 24 GLU HN . 15879 1 179 . 1 1 24 24 GLU HA H 1 3.912 . . 1 . . . . 24 GLU HA . 15879 1 180 . 1 1 24 24 GLU HB2 H 1 2.176 . . . . . . . 24 GLU HB1 . 15879 1 181 . 1 1 24 24 GLU HB3 H 1 2.096 . . . . . . . 24 GLU HB2 . 15879 1 182 . 1 1 24 24 GLU HG2 H 1 2.507 . . . . . . . 24 GLU HG1 . 15879 1 183 . 1 1 24 24 GLU HG3 H 1 2.323 . . . . . . . 24 GLU HG2 . 15879 1 184 . 1 1 24 24 GLU CA C 13 59.215 . . 1 . . . . 24 GLU CA . 15879 1 185 . 1 1 25 25 LYS H H 1 7.605 . . 1 . . . . 25 LYS HN . 15879 1 186 . 1 1 25 25 LYS HA H 1 4.055 . . 1 . . . . 25 LYS HA . 15879 1 187 . 1 1 25 25 LYS HB2 H 1 1.738 . . . . . . . 25 LYS HB1 . 15879 1 188 . 1 1 25 25 LYS HB3 H 1 1.591 . . . . . . . 25 LYS HB2 . 15879 1 189 . 1 1 25 25 LYS HD2 H 1 1.738 . . . . . . . 25 LYS HD# . 15879 1 190 . 1 1 25 25 LYS HD3 H 1 1.738 . . . . . . . 25 LYS HD# . 15879 1 191 . 1 1 25 25 LYS HE2 H 1 2.950 . . . . . . . 25 LYS HE# . 15879 1 192 . 1 1 25 25 LYS HE3 H 1 2.950 . . . . . . . 25 LYS HE# . 15879 1 193 . 1 1 25 25 LYS HG2 H 1 1.407 . . . . . . . 25 LYS HG1 . 15879 1 194 . 1 1 25 25 LYS HG3 H 1 1.273 . . . . . . . 25 LYS HG2 . 15879 1 195 . 1 1 25 25 LYS CA C 13 58.116 . . 1 . . . . 25 LYS CA . 15879 1 196 . 1 1 26 26 PHE H H 1 7.885 . . 1 . . . . 26 PHE HN . 15879 1 197 . 1 1 26 26 PHE HA H 1 4.317 . . 1 . . . . 26 PHE HA . 15879 1 198 . 1 1 26 26 PHE HB2 H 1 2.886 . . . . . . . 26 PHE HB1 . 15879 1 199 . 1 1 26 26 PHE HB3 H 1 2.574 . . . . . . . 26 PHE HB2 . 15879 1 200 . 1 1 26 26 PHE HD1 H 1 6.959 . . . . . . . 26 PHE HD# . 15879 1 201 . 1 1 26 26 PHE HD2 H 1 6.959 . . . . . . . 26 PHE HD# . 15879 1 202 . 1 1 26 26 PHE HE1 H 1 5.821 . . . . . . . 26 PHE HE# . 15879 1 203 . 1 1 26 26 PHE HE2 H 1 5.821 . . . . . . . 26 PHE HE# . 15879 1 204 . 1 1 27 27 DNS H11A H 1 2.447 . . . . . . . 27 DNS H1# . 15879 1 205 . 1 1 27 27 DNS H12 H 1 2.447 . . . . . . . 27 DNS H1# . 15879 1 206 . 1 1 27 27 DNS H13 H 1 2.447 . . . . . . . 27 DNS H1# . 15879 1 207 . 1 1 27 27 DNS H21 H 1 2.447 . . . . . . . 27 DNS H2# . 15879 1 208 . 1 1 27 27 DNS H22 H 1 2.447 . . . . . . . 27 DNS H2# . 15879 1 209 . 1 1 27 27 DNS H23 H 1 2.447 . . . . . . . 27 DNS H2# . 15879 1 210 . 1 1 27 27 DNS H4 H 1 8.069 . . . . . . . 27 DNS H4 . 15879 1 211 . 1 1 27 27 DNS H5 H 1 7.198 . . . . . . . 27 DNS H5 . 15879 1 212 . 1 1 27 27 DNS H6 H 1 7.644 . . . . . . . 27 DNS H6 . 15879 1 213 . 1 1 27 27 DNS HZ H 1 6.953 . . . . . . . 27 DNS H6L . 15879 1 214 . 1 1 27 27 DNS H9 H 1 7.408 . . . . . . . 27 DNS H9 . 15879 1 215 . 1 1 27 27 DNS H10 H 1 7.292 . . . . . . . 27 DNS H10 . 15879 1 216 . 1 1 27 27 DNS HA H 1 4.165 . . . . . . . 27 DNS HA . 15879 1 217 . 1 1 27 27 DNS HB2 H 1 1.779 . . . . . . . 27 DNS HB1 . 15879 1 218 . 1 1 27 27 DNS HB3 H 1 1.706 . . . . . . . 27 DNS HB2 . 15879 1 219 . 1 1 27 27 DNS HD2 H 1 1.706 . . . . . . . 27 DNS HD# . 15879 1 220 . 1 1 27 27 DNS HD3 H 1 1.706 . . . . . . . 27 DNS HD# . 15879 1 221 . 1 1 27 27 DNS HE2 H 1 2.773 . . . . . . . 27 DNS HE# . 15879 1 222 . 1 1 27 27 DNS HE3 H 1 2.773 . . . . . . . 27 DNS HE# . 15879 1 223 . 1 1 27 27 DNS HG2 H 1 1.266 . . . . . . . 27 DNS HG1 . 15879 1 224 . 1 1 27 27 DNS HG3 H 1 1.133 . . . . . . . 27 DNS HG2 . 15879 1 225 . 1 1 27 27 DNS H H 1 7.846 . . 1 . . . . 27 DNS HN . 15879 1 226 . 1 1 27 27 DNS CA C 13 56.733 . . . . . . . 27 DNS CA . 15879 1 227 . 1 1 28 28 GLY H H 1 7.788 . . 1 . . . . 28 GLY HN . 15879 1 228 . 1 1 28 28 GLY HA2 H 1 3.985 . . . . . . . 28 GLY HA# . 15879 1 229 . 1 1 28 28 GLY HA3 H 1 3.985 . . . . . . . 28 GLY HA# . 15879 1 230 . 1 1 28 28 GLY CA C 13 45.405 . . 1 . . . . 28 GLY CA . 15879 1 231 . 1 1 29 29 ARG H H 1 7.647 . . 1 . . . . 29 ARG HN . 15879 1 232 . 1 1 29 29 ARG HA H 1 4.242 . . 1 . . . . 29 ARG HA . 15879 1 233 . 1 1 29 29 ARG HB2 H 1 1.900 . . . . . . . 29 ARG HB1 . 15879 1 234 . 1 1 29 29 ARG HB3 H 1 1.745 . . . . . . . 29 ARG HB2 . 15879 1 235 . 1 1 29 29 ARG HD2 H 1 3.199 . . . . . . . 29 ARG HD# . 15879 1 236 . 1 1 29 29 ARG HD3 H 1 3.199 . . . . . . . 29 ARG HD# . 15879 1 237 . 1 1 29 29 ARG HE H 1 7.217 . . 1 . . . . 29 ARG HE . 15879 1 238 . 1 1 29 29 ARG HG2 H 1 1.625 . . . . . . . 29 ARG HG# . 15879 1 239 . 1 1 29 29 ARG HG3 H 1 1.625 . . . . . . . 29 ARG HG# . 15879 1 stop_ save_