data_18930 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 18930 _Entry.Title ; Solution NMR assignments of the phosphorylation-mimicking mutant of V5 domain from Protein Kinase C alpha, in complex with DPC micelles ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2013-01-02 _Entry.Accession_date 2013-01-02 _Entry.Last_release_date 2014-02-14 _Entry.Original_release_date 2014-02-14 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Details 'V5 domain from Protein Kinase C alpha, phosphorylation-mimicking mutant, in complex with DPC micelles' _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 Yuan Yang . . . 18930 2 Tatyana Igumenova . . . 18930 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 18930 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 162 18930 '15N chemical shifts' 52 18930 '1H chemical shifts' 52 18930 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 1 . . 2014-02-14 2013-01-02 original author . 18930 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 18927 'V5 domain of Protein Kinase C alpha' 18930 BMRB 18928 'T638E/S657E V5 domain of Protein Kinase C alpha' 18930 BMRB 18929 'V5 domain of Protein Kinase C alpha, in complex with DPC micelles' 18930 PDB 3IW4 'Crystal structure of PKC alpha in complex with NVP-AEB071' 18930 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 18930 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 23762412 _Citation.Full_citation . _Citation.Title 'The C-terminal V5 domain of Protein Kinase C is intrinsically disordered, with propensity to associate with a membrane mimetic.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'PLoS ONE' _Citation.Journal_name_full 'PloS one' _Citation.Journal_volume 8 _Citation.Journal_issue 6 _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 e65699 _Citation.Page_last e65699 _Citation.Year 2013 _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 Yuan Yang . . . 18930 1 2 Tatyana Igumenova . I. . 18930 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'C-terminal domain' 18930 1 'DPC micelles' 18930 1 phosphorylation-mimicking 18930 1 PRKCA 18930 1 'protein kinase C' 18930 1 'protein kinase C alpha' 18930 1 'V5 domain' 18930 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 18930 _Assembly.ID 1 _Assembly.Name 'T638E/S657E V5 domain of Protein Kinase C alpha, DPV' _Assembly.BMRB_code . _Assembly.Number_of_components 2 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds no _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 'T638E/S657E V5 domain of Protein Kinase C alpha' 1 $T638E-S657E_V5_domain_residue_606-672 A . yes native no no . . . 18930 1 2 DPV 2 $entity_DPV B . no native no no . . . 18930 1 stop_ loop_ _Assembly_db_link.Author_supplied _Assembly_db_link.Database_code _Assembly_db_link.Accession_code _Assembly_db_link.Entry_mol_code _Assembly_db_link.Entry_mol_name _Assembly_db_link.Entry_experimental_method _Assembly_db_link.Entry_structure_resolution _Assembly_db_link.Entry_relation_type _Assembly_db_link.Entry_details _Assembly_db_link.Entry_ID _Assembly_db_link.Assembly_ID yes PDB 3IW4 . . X-ray . . 'Crystal structure of PKC alpha in complex with NVP-AEB071' 18930 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_T638E-S657E_V5_domain_residue_606-672 _Entity.Sf_category entity _Entity.Sf_framecode T638E-S657E_V5_domain_residue_606-672 _Entity.Entry_ID 18930 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name T638E/S657E_V5_domain,_residue_606-672 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; ENREIQPPFKPKVSGKGAEN FDKFFTRGQPVLEPPDQLVI ANIDQSDFEGFEYVNPQFVH PILQSAVX ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details 'Residue 673 (HSL) is a non-standard Homoserine-lactone that resulted from CNBr cleavage at Methionine residue' _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 68 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation 'C619S, T638E, S657E' _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 7666.6 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-25 loop_ _Entity_db_link.Ordinal _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 1 no BMRB 18927 . V5_domain,_residue_606-672 . . . . . 98.53 68 97.01 97.01 1.13e-37 . . . . 18930 1 2 no BMRB 18928 . T638E/S657E_V5_domain,_residue_606-672 . . . . . 98.53 68 100.00 100.00 5.87e-39 . . . . 18930 1 3 no BMRB 18929 . V5_domain,_residue_606-672 . . . . . 98.53 68 97.01 97.01 1.13e-37 . . . . 18930 1 4 no PDB 4RA4 . "Crystal Structure Of Human Protein Kinase C Alpha In Complex With Compound 28 ((r)-6-((3s,4s)-1,3-dimethyl-piperidin-4-yl)-7-(2" . . . . . 98.53 355 97.01 97.01 7.57e-36 . . . . 18930 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 1 606 GLU . 18930 1 2 607 ASN . 18930 1 3 608 ARG . 18930 1 4 609 GLU . 18930 1 5 610 ILE . 18930 1 6 611 GLN . 18930 1 7 612 PRO . 18930 1 8 613 PRO . 18930 1 9 614 PHE . 18930 1 10 615 LYS . 18930 1 11 616 PRO . 18930 1 12 617 LYS . 18930 1 13 618 VAL . 18930 1 14 619 SER . 18930 1 15 620 GLY . 18930 1 16 621 LYS . 18930 1 17 622 GLY . 18930 1 18 623 ALA . 18930 1 19 624 GLU . 18930 1 20 625 ASN . 18930 1 21 626 PHE . 18930 1 22 627 ASP . 18930 1 23 628 LYS . 18930 1 24 629 PHE . 18930 1 25 630 PHE . 18930 1 26 631 THR . 18930 1 27 632 ARG . 18930 1 28 633 GLY . 18930 1 29 634 GLN . 18930 1 30 635 PRO . 18930 1 31 636 VAL . 18930 1 32 637 LEU . 18930 1 33 638 GLU . 18930 1 34 639 PRO . 18930 1 35 640 PRO . 18930 1 36 641 ASP . 18930 1 37 642 GLN . 18930 1 38 643 LEU . 18930 1 39 644 VAL . 18930 1 40 645 ILE . 18930 1 41 646 ALA . 18930 1 42 647 ASN . 18930 1 43 648 ILE . 18930 1 44 649 ASP . 18930 1 45 650 GLN . 18930 1 46 651 SER . 18930 1 47 652 ASP . 18930 1 48 653 PHE . 18930 1 49 654 GLU . 18930 1 50 655 GLY . 18930 1 51 656 PHE . 18930 1 52 657 GLU . 18930 1 53 658 TYR . 18930 1 54 659 VAL . 18930 1 55 660 ASN . 18930 1 56 661 PRO . 18930 1 57 662 GLN . 18930 1 58 663 PHE . 18930 1 59 664 VAL . 18930 1 60 665 HIS . 18930 1 61 666 PRO . 18930 1 62 667 ILE . 18930 1 63 668 LEU . 18930 1 64 669 GLN . 18930 1 65 670 SER . 18930 1 66 671 ALA . 18930 1 67 672 VAL . 18930 1 68 673 HSL . 18930 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 . GLU 1 1 18930 1 . ASN 2 2 18930 1 . ARG 3 3 18930 1 . GLU 4 4 18930 1 . ILE 5 5 18930 1 . GLN 6 6 18930 1 . PRO 7 7 18930 1 . PRO 8 8 18930 1 . PHE 9 9 18930 1 . LYS 10 10 18930 1 . PRO 11 11 18930 1 . LYS 12 12 18930 1 . VAL 13 13 18930 1 . SER 14 14 18930 1 . GLY 15 15 18930 1 . LYS 16 16 18930 1 . GLY 17 17 18930 1 . ALA 18 18 18930 1 . GLU 19 19 18930 1 . ASN 20 20 18930 1 . PHE 21 21 18930 1 . ASP 22 22 18930 1 . LYS 23 23 18930 1 . PHE 24 24 18930 1 . PHE 25 25 18930 1 . THR 26 26 18930 1 . ARG 27 27 18930 1 . GLY 28 28 18930 1 . GLN 29 29 18930 1 . PRO 30 30 18930 1 . VAL 31 31 18930 1 . LEU 32 32 18930 1 . GLU 33 33 18930 1 . PRO 34 34 18930 1 . PRO 35 35 18930 1 . ASP 36 36 18930 1 . GLN 37 37 18930 1 . LEU 38 38 18930 1 . VAL 39 39 18930 1 . ILE 40 40 18930 1 . ALA 41 41 18930 1 . ASN 42 42 18930 1 . ILE 43 43 18930 1 . ASP 44 44 18930 1 . GLN 45 45 18930 1 . SER 46 46 18930 1 . ASP 47 47 18930 1 . PHE 48 48 18930 1 . GLU 49 49 18930 1 . GLY 50 50 18930 1 . PHE 51 51 18930 1 . GLU 52 52 18930 1 . TYR 53 53 18930 1 . VAL 54 54 18930 1 . ASN 55 55 18930 1 . PRO 56 56 18930 1 . GLN 57 57 18930 1 . PHE 58 58 18930 1 . VAL 59 59 18930 1 . HIS 60 60 18930 1 . PRO 61 61 18930 1 . ILE 62 62 18930 1 . LEU 63 63 18930 1 . GLN 64 64 18930 1 . SER 65 65 18930 1 . ALA 66 66 18930 1 . VAL 67 67 18930 1 . HSL 68 68 18930 1 stop_ save_ save_entity_DPV _Entity.Sf_category entity _Entity.Sf_framecode entity_DPV _Entity.Entry_ID 18930 _Entity.ID 2 _Entity.BMRB_code DPV _Entity.Name 'dodecyl 2-(trimethylammonio)ethyl phosphate' _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID DPV _Entity.Nonpolymer_comp_label $chem_comp_DPV _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 351.462 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'dodecyl 2-(trimethylammonio)ethyl phosphate' BMRB 18930 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID 'dodecyl 2-(trimethylammonio)ethyl phosphate' BMRB 18930 2 DPV 'Three letter code' 18930 2 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 1 DPV $chem_comp_DPV 18930 2 stop_ loop_ _Entity_atom_list.ID _Entity_atom_list.Comp_index_ID _Entity_atom_list.Comp_ID _Entity_atom_list.Atom_ID _Entity_atom_list.Entry_ID _Entity_atom_list.Entity_ID 1 1 DPV C1 18930 2 2 1 DPV C15 18930 2 3 1 DPV C16 18930 2 4 1 DPV C17 18930 2 5 1 DPV C18 18930 2 6 1 DPV C19 18930 2 7 1 DPV C2 18930 2 8 1 DPV C20 18930 2 9 1 DPV C21 18930 2 10 1 DPV C22 18930 2 11 1 DPV C23 18930 2 12 1 DPV C3 18930 2 13 1 DPV C4 18930 2 14 1 DPV C5 18930 2 15 1 DPV C6 18930 2 16 1 DPV C7 18930 2 17 1 DPV C8 18930 2 18 1 DPV H1 18930 2 19 1 DPV H15 18930 2 20 1 DPV H15A 18930 2 21 1 DPV H16 18930 2 22 1 DPV H16A 18930 2 23 1 DPV H17 18930 2 24 1 DPV H17A 18930 2 25 1 DPV H18 18930 2 26 1 DPV H18A 18930 2 27 1 DPV H19 18930 2 28 1 DPV H19A 18930 2 29 1 DPV H1A 18930 2 30 1 DPV H2 18930 2 31 1 DPV H20 18930 2 32 1 DPV H20A 18930 2 33 1 DPV H21 18930 2 34 1 DPV H21A 18930 2 35 1 DPV H22 18930 2 36 1 DPV H22A 18930 2 37 1 DPV H23 18930 2 38 1 DPV H23A 18930 2 39 1 DPV H23B 18930 2 40 1 DPV H2A 18930 2 41 1 DPV H3 18930 2 42 1 DPV H3A 18930 2 43 1 DPV H4 18930 2 44 1 DPV H4A 18930 2 45 1 DPV H5 18930 2 46 1 DPV H5A 18930 2 47 1 DPV H6 18930 2 48 1 DPV H6A 18930 2 49 1 DPV H6B 18930 2 50 1 DPV H7 18930 2 51 1 DPV H7A 18930 2 52 1 DPV H7B 18930 2 53 1 DPV H8 18930 2 54 1 DPV H8A 18930 2 55 1 DPV H8B 18930 2 56 1 DPV N 18930 2 57 1 DPV O1P 18930 2 58 1 DPV O2P 18930 2 59 1 DPV O3P 18930 2 60 1 DPV O4P 18930 2 61 1 DPV P 18930 2 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 18930 _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 $T638E-S657E_V5_domain_residue_606-672 . 10090 organism . 'MUS MUSCULUS' Mouse . . Eukaryota Metazoa Mus musculus . . . . . . . . . . . . . . . . PRKCA . ; In order to accommodate heterologous expression, the DNA sequence which encodes the amino acid sequence of V5 domain was codon optimized base on the codon usage of E. coli. The input amino acid sequence of V5 domain is completely identical among Homo sapiens, Mus musculus and Rattus norvegicus. ; . . 18930 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 18930 _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 $T638E-S657E_V5_domain_residue_606-672 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli BL21(DE3)pLysS . . . . . . . . . . . . . . . pET31b(+) . . . . . . 18930 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_DPV _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_DPV _Chem_comp.Entry_ID 18930 _Chem_comp.ID DPV _Chem_comp.Provenance PDB _Chem_comp.Name 'dodecyl 2-(trimethylammonio)ethyl phosphate' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code DPV _Chem_comp.PDB_code DPV _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code DPV _Chem_comp.Number_atoms_all 61 _Chem_comp.Number_atoms_nh 23 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C17H38NO4P/c1-5-6-7-8-9-10-11-12-13-14-16-21-23(19,20)22-17-15-18(2,3)4/h5-17H2,1-4H3 _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 dodecylphosphocholine _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C17 H38 N O4 P' _Chem_comp.Formula_weight 351.462 _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 Corina _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 3KYQ _Chem_comp.Processing_site PDBJ _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID CCCCCCCCCCCCO[P]([O-])(=O)OCC[N+](C)(C)C SMILES CACTVS 3.352 18930 DPV CCCCCCCCCCCCO[P]([O-])(=O)OCC[N+](C)(C)C SMILES_CANONICAL CACTVS 3.352 18930 DPV CCCCCCCCCCCCO[P@](=O)([O-])OCC[N+](C)(C)C SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.0 18930 DPV CCCCCCCCCCCCOP(=O)([O-])OCC[N+](C)(C)C SMILES 'OpenEye OEToolkits' 1.7.0 18930 DPV InChI=1S/C17H38NO4P/c1-5-6-7-8-9-10-11-12-13-14-16-21-23(19,20)22-17-15-18(2,3)4/h5-17H2,1-4H3 InChI InChI 1.03 18930 DPV QBHFVMDLPTZDOI-UHFFFAOYSA-N InChIKey InChI 1.03 18930 DPV 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 'dodecyl 2-(trimethylazaniumyl)ethyl phosphate' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.6.1 18930 DPV stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID N N N N . N . . N 1 . . . 1 no no . . . . 6.472 . 12.072 . 12.075 . -7.146 1.645 -0.061 1 . 18930 DPV P P P P . P . . N 0 . . . 1 no no . . . . 5.403 . 16.262 . 9.716 . -3.773 -1.209 -0.021 2 . 18930 DPV C1 C1 C1 C1 . C . . N 0 . . . 1 no no . . . . 4.588 . 18.067 . 11.520 . -1.103 -1.147 -0.093 3 . 18930 DPV C2 C2 C2 C2 . C . . N 0 . . . 1 no no . . . . 3.423 . 19.063 . 11.448 . 0.051 -0.169 0.140 4 . 18930 DPV C3 C3 C3 C3 . C . . N 0 . . . 1 no no . . . . 2.162 . 18.477 . 12.092 . 1.382 -0.883 -0.102 5 . 18930 DPV C4 C4 C4 C4 . C . . N 0 . . . 1 no no . . . . 5.772 . 14.429 . 11.604 . -6.317 -0.587 0.512 6 . 18930 DPV C5 C5 C5 C5 . C . . N 0 . . . 1 no no . . . . 6.812 . 13.322 . 11.361 . -7.156 0.605 0.976 7 . 18930 DPV C6 C6 C6 C6 . C . . N 0 . . . 1 no no . . . . 6.125 . 12.338 . 13.479 . -7.589 1.068 -1.337 8 . 18930 DPV C7 C7 C7 C7 . C . . N 0 . . . 1 no no . . . . 7.642 . 11.181 . 12.053 . -8.054 2.733 0.327 9 . 18930 DPV C8 C8 C8 C8 . C . . N 0 . . . 1 no no . . . . 5.352 . 11.378 . 11.412 . -5.783 2.175 -0.211 10 . 18930 DPV C15 C15 C15 C15 . C . . N 0 . . . 1 no no . . . . 1.361 . 17.659 . 11.077 . 2.535 0.094 0.131 11 . 18930 DPV C16 C16 C16 C16 . C . . N 0 . . . 1 no no . . . . 0.020 . 17.225 . 11.656 . 3.866 -0.620 -0.112 12 . 18930 DPV C17 C17 C17 C17 . C . . N 0 . . . 1 no no . . . . -0.350 . 15.837 . 11.146 . 5.020 0.358 0.121 13 . 18930 DPV C18 C18 C18 C18 . C . . N 0 . . . 1 no no . . . . -1.609 . 15.329 . 11.844 . 6.351 -0.356 -0.121 14 . 18930 DPV C19 C19 C19 C19 . C . . N 0 . . . 1 no no . . . . -2.317 . 14.288 . 10.973 . 7.504 0.622 0.112 15 . 18930 DPV O1P O1P O1P O1P . O . . N -1 . . . 1 no no . . . . 4.129 . 15.498 . 9.524 . -3.988 -1.612 -1.497 16 . 18930 DPV C20 C20 C20 C20 . C . . N 0 . . . 1 no no . . . . -3.552 . 13.746 . 11.689 . 8.835 -0.093 -0.131 17 . 18930 DPV C21 C21 C21 C21 . C . . N 0 . . . 1 no no . . . . -4.173 . 12.592 . 10.908 . 9.989 0.885 0.102 18 . 18930 DPV C22 C22 C22 C22 . C . . N 0 . . . 1 no no . . . . -5.309 . 13.092 . 10.019 . 11.320 0.171 -0.140 19 . 18930 DPV C23 C23 C23 C23 . C . . N 0 . . . 1 no no . . . . -5.434 . 12.218 . 8.775 . 12.473 1.149 0.093 20 . 18930 DPV O2P O2P O2P O2P . O . . N 0 . . . 1 no no . . . . 6.387 . 16.342 . 8.597 . -3.806 -2.472 0.868 21 . 18930 DPV O3P O3P O3P O3P . O . . N 0 . . . 1 no no . . . . 5.043 . 17.789 . 10.176 . -2.346 -0.480 0.134 22 . 18930 DPV O4P O4P O4P O4P . O . . N 0 . . . 1 no no . . . . 6.196 . 15.659 . 11.005 . -4.943 -0.201 0.435 23 . 18930 DPV H1 H1 H1 H1 . H . . N 0 . . . 1 no no . . . . 5.411 . 18.499 . 12.109 . -1.068 -1.512 -1.120 24 . 18930 DPV H1A H1A H1A H1A . H . . N 0 . . . 1 no no . . . . 4.251 . 17.135 . 11.998 . -1.011 -1.988 0.595 25 . 18930 DPV H2 H2 H2 H2 . H . . N 0 . . . 1 no no . . . . 3.704 . 19.982 . 11.983 . -0.041 0.672 -0.547 26 . 18930 DPV H2A H2A H2A H2A . H . . N 0 . . . 1 no no . . . . 3.213 . 19.292 . 10.393 . 0.016 0.196 1.167 27 . 18930 DPV H3 H3 H3 H3 . H . . N 0 . . . 1 no no . . . . 2.457 . 17.823 . 12.926 . 1.474 -1.724 0.585 28 . 18930 DPV H3A H3A H3A H3A . H . . N 0 . . . 1 no no . . . . 1.534 . 19.300 . 12.464 . 1.417 -1.248 -1.129 29 . 18930 DPV H4 H4 H4 H4 . H . . N 0 . . . 1 no no . . . . 4.812 . 14.125 . 11.161 . -6.425 -1.406 1.223 30 . 18930 DPV H4A H4A H4A H4A . H . . N 0 . . . 1 no no . . . . 5.652 . 14.579 . 12.687 . -6.659 -0.911 -0.471 31 . 18930 DPV H5 H5 H5 H5 . H . . N 0 . . . 1 no no . . . . 7.790 . 13.675 . 11.719 . -6.736 1.008 1.898 32 . 18930 DPV H5A H5A H5A H5A . H . . N 0 . . . 1 no no . . . . 6.853 . 13.110 . 10.282 . -8.181 0.280 1.155 33 . 18930 DPV H6 H6 H6 H6 . H . . N 0 . . . 1 no no . . . . 5.878 . 11.391 . 13.982 . -8.600 0.676 -1.226 34 . 18930 DPV H6A H6A H6A H6A . H . . N 0 . . . 1 no no . . . . 6.981 . 12.809 . 13.985 . -7.582 1.840 -2.107 35 . 18930 DPV H6B H6B H6B H6B . H . . N 0 . . . 1 no no . . . . 5.257 . 13.013 . 13.521 . -6.916 0.261 -1.625 36 . 18930 DPV H7 H7 H7 H7 . H . . N 0 . . . 1 no no . . . . 7.402 . 10.247 . 12.581 . -7.724 3.161 1.273 37 . 18930 DPV H7A H7A H7A H7A . H . . N 0 . . . 1 no no . . . . 7.910 . 10.954 . 11.011 . -8.046 3.505 -0.443 38 . 18930 DPV H7B H7B H7B H7B . H . . N 0 . . . 1 no no . . . . 8.489 . 11.676 . 12.550 . -9.064 2.340 0.437 39 . 18930 DPV H8 H8 H8 H8 . H . . N 0 . . . 1 no no . . . . 5.117 . 10.453 . 11.959 . -5.144 1.413 -0.657 40 . 18930 DPV H8A H8A H8A H8A . H . . N 0 . . . 1 no no . . . . 4.468 . 12.033 . 11.404 . -5.804 3.054 -0.854 41 . 18930 DPV H8B H8B H8B H8B . H . . N 0 . . . 1 no no . . . . 5.635 . 11.130 . 10.378 . -5.391 2.450 0.768 42 . 18930 DPV H15 H15 H15 H15 . H . . N 0 . . . 1 no no . . . . 1.181 . 18.276 . 10.184 . 2.443 0.935 -0.557 43 . 18930 DPV H15A H15A H15A H15A . H . . N 0 . . . 0 no no . . . . 1.939 . 16.763 . 10.805 . 2.500 0.459 1.157 44 . 18930 DPV H16 H16 H16 H16 . H . . N 0 . . . 1 no no . . . . 0.090 . 17.201 . 12.753 . 3.958 -1.461 0.576 45 . 18930 DPV H16A H16A H16A H16A . H . . N 0 . . . 0 no no . . . . -0.756 . 17.942 . 11.350 . 3.901 -0.984 -1.138 46 . 18930 DPV H17 H17 H17 H17 . H . . N 0 . . . 1 no no . . . . -0.534 . 15.888 . 10.063 . 4.928 1.199 -0.566 47 . 18930 DPV H17A H17A H17A H17A . H . . N 0 . . . 0 no no . . . . 0.480 . 15.145 . 11.351 . 4.985 0.723 1.148 48 . 18930 DPV H18 H18 H18 H18 . H . . N 0 . . . 1 no no . . . . -1.330 . 14.868 . 12.803 . 6.443 -1.197 0.566 49 . 18930 DPV H18A H18A H18A H18A . H . . N 0 . . . 0 no no . . . . -2.290 . 16.175 . 12.022 . 6.386 -0.721 -1.148 50 . 18930 DPV H19 H19 H19 H19 . H . . N 0 . . . 1 no no . . . . -2.625 . 14.758 . 10.027 . 7.412 1.462 -0.576 51 . 18930 DPV H19A H19A H19A H19A . H . . N 0 . . . 0 no no . . . . -1.625 . 13.458 . 10.768 . 7.469 0.986 1.138 52 . 18930 DPV H20 H20 H20 H20 . H . . N 0 . . . 1 no no . . . . -3.258 . 13.386 . 12.686 . 8.927 -0.933 0.557 53 . 18930 DPV H20A H20A H20A H20A . H . . N 0 . . . 0 no no . . . . -4.293 . 14.553 . 11.784 . 8.870 -0.457 -1.157 54 . 18930 DPV H21 H21 H21 H21 . H . . N 0 . . . 1 no no . . . . -3.400 . 12.128 . 10.277 . 9.897 1.726 -0.585 55 . 18930 DPV H21A H21A H21A H21A . H . . N 0 . . . 0 no no . . . . -4.571 . 11.851 . 11.617 . 9.954 1.250 1.129 56 . 18930 DPV H22 H22 H22 H22 . H . . N 0 . . . 1 no no . . . . -6.253 . 13.054 . 10.583 . 11.412 -0.670 0.547 57 . 18930 DPV H22A H22A H22A H22A . H . . N 0 . . . 0 no no . . . . -5.099 . 14.128 . 9.713 . 11.355 -0.194 -1.167 58 . 18930 DPV H23 H23 H23 H23 . H . . N 0 . . . 1 no no . . . . -6.256 . 12.591 . 8.146 . 12.439 1.514 1.119 59 . 18930 DPV H23A H23A H23A H23A . H . . N 0 . . . 0 no no . . . . -4.493 . 12.252 . 8.207 . 13.422 0.640 -0.080 60 . 18930 DPV H23B H23B H23B H23B . H . . N 0 . . . 0 no no . . . . -5.644 . 11.181 . 9.075 . 12.381 1.990 -0.595 61 . 18930 DPV stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING N C5 no N 1 . 18930 DPV 2 . SING N C6 no N 2 . 18930 DPV 3 . SING N C7 no N 3 . 18930 DPV 4 . SING N C8 no N 4 . 18930 DPV 5 . SING P O1P no N 5 . 18930 DPV 6 . DOUB P O2P no N 6 . 18930 DPV 7 . SING P O3P no N 7 . 18930 DPV 8 . SING P O4P no N 8 . 18930 DPV 9 . SING C1 C2 no N 9 . 18930 DPV 10 . SING C1 O3P no N 10 . 18930 DPV 11 . SING C2 C3 no N 11 . 18930 DPV 12 . SING C3 C15 no N 12 . 18930 DPV 13 . SING C4 C5 no N 13 . 18930 DPV 14 . SING C4 O4P no N 14 . 18930 DPV 15 . SING C15 C16 no N 15 . 18930 DPV 16 . SING C16 C17 no N 16 . 18930 DPV 17 . SING C17 C18 no N 17 . 18930 DPV 18 . SING C18 C19 no N 18 . 18930 DPV 19 . SING C19 C20 no N 19 . 18930 DPV 20 . SING C20 C21 no N 20 . 18930 DPV 21 . SING C21 C22 no N 21 . 18930 DPV 22 . SING C22 C23 no N 22 . 18930 DPV 23 . SING C1 H1 no N 23 . 18930 DPV 24 . SING C1 H1A no N 24 . 18930 DPV 25 . SING C2 H2 no N 25 . 18930 DPV 26 . SING C2 H2A no N 26 . 18930 DPV 27 . SING C3 H3 no N 27 . 18930 DPV 28 . SING C3 H3A no N 28 . 18930 DPV 29 . SING C4 H4 no N 29 . 18930 DPV 30 . SING C4 H4A no N 30 . 18930 DPV 31 . SING C5 H5 no N 31 . 18930 DPV 32 . SING C5 H5A no N 32 . 18930 DPV 33 . SING C6 H6 no N 33 . 18930 DPV 34 . SING C6 H6A no N 34 . 18930 DPV 35 . SING C6 H6B no N 35 . 18930 DPV 36 . SING C7 H7 no N 36 . 18930 DPV 37 . SING C7 H7A no N 37 . 18930 DPV 38 . SING C7 H7B no N 38 . 18930 DPV 39 . SING C8 H8 no N 39 . 18930 DPV 40 . SING C8 H8A no N 40 . 18930 DPV 41 . SING C8 H8B no N 41 . 18930 DPV 42 . SING C15 H15 no N 42 . 18930 DPV 43 . SING C15 H15A no N 43 . 18930 DPV 44 . SING C16 H16 no N 44 . 18930 DPV 45 . SING C16 H16A no N 45 . 18930 DPV 46 . SING C17 H17 no N 46 . 18930 DPV 47 . SING C17 H17A no N 47 . 18930 DPV 48 . SING C18 H18 no N 48 . 18930 DPV 49 . SING C18 H18A no N 49 . 18930 DPV 50 . SING C19 H19 no N 50 . 18930 DPV 51 . SING C19 H19A no N 51 . 18930 DPV 52 . SING C20 H20 no N 52 . 18930 DPV 53 . SING C20 H20A no N 53 . 18930 DPV 54 . SING C21 H21 no N 54 . 18930 DPV 55 . SING C21 H21A no N 55 . 18930 DPV 56 . SING C22 H22 no N 56 . 18930 DPV 57 . SING C22 H22A no N 57 . 18930 DPV 58 . SING C23 H23 no N 58 . 18930 DPV 59 . SING C23 H23A no N 59 . 18930 DPV 60 . SING C23 H23B no N 60 . 18930 DPV stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 18930 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '92% H2O/8% 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 'T638E/S657E V5 domain, residue 606-672' '[U-95% 13C; U-95% 15N]' . . 1 $T638E-S657E_V5_domain_residue_606-672 . . 0.25 . . mM . . . . 18930 1 2 MES 'natural abundance' . . . . . . 20 . . mM . . . . 18930 1 3 'potassium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 18930 1 4 'sodium azide' 'natural abundance' . . . . . . 0.02 . . % . . . . 18930 1 5 H2O 'natural abundance' . . . . . . 92 . . % . . . . 18930 1 6 D2O [U-2H] . . . . . . 8 . . % . . . . 18930 1 7 n-dodecylphosphocholine-D38 [U-2H] . . 2 $entity_DPV . . 100 . . mM . . . . 18930 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 18930 _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' 120 . mM 18930 1 pH 6.0 . pH 18930 1 pressure 1 . atm 18930 1 temperature 298 . K 18930 1 stop_ save_ ############################ # Computer software used # ############################ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 18930 _Software.ID 1 _Software.Name SPARKY _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 18930 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 18930 1 'peak picking' 18930 1 stop_ save_ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 18930 _Software.ID 2 _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' . . 18930 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 18930 2 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 18930 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model VNMRS _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 18930 _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 Varian VNMRS . 600 . . . 18930 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 18930 _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 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18930 1 2 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18930 1 3 '3D C(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18930 1 4 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18930 1 5 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18930 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 18930 _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 protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . . . . . 18930 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 18930 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . . . . . 18930 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 18930 _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 '3D CBCA(CO)NH' . . . 18930 1 2 '3D HNCACB' . . . 18930 1 3 '3D C(CO)NH' . . . 18930 1 4 '3D HNCO' . . . 18930 1 5 '2D 1H-15N HSQC' . . . 18930 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 ASN C C 13 174.842 0 . 1 1 . . . 607 ASN C . 18930 1 2 . 1 1 2 2 ASN CA C 13 53.327 0.005 . 1 3 . . . 607 ASN CA . 18930 1 3 . 1 1 2 2 ASN CB C 13 38.879 0.04 . 1 3 . . . 607 ASN CB . 18930 1 4 . 1 1 3 3 ARG H H 1 8.579 0.001 . 1 9 . . . 608 ARG H . 18930 1 5 . 1 1 3 3 ARG C C 13 175.993 0 . 1 1 . . . 608 ARG C . 18930 1 6 . 1 1 3 3 ARG CA C 13 56.173 0.013 . 1 3 . . . 608 ARG CA . 18930 1 7 . 1 1 3 3 ARG CB C 13 30.885 0.021 . 1 3 . . . 608 ARG CB . 18930 1 8 . 1 1 3 3 ARG N N 15 122.715 0.018 . 1 9 . . . 608 ARG N . 18930 1 9 . 1 1 4 4 GLU H H 1 8.46 0.002 . 1 8 . . . 609 GLU H . 18930 1 10 . 1 1 4 4 GLU C C 13 176.288 0 . 1 1 . . . 609 GLU C . 18930 1 11 . 1 1 4 4 GLU CA C 13 56.481 0.034 . 1 4 . . . 609 GLU CA . 18930 1 12 . 1 1 4 4 GLU CB C 13 30.209 0.054 . 1 3 . . . 609 GLU CB . 18930 1 13 . 1 1 4 4 GLU N N 15 122.246 0.01 . 1 8 . . . 609 GLU N . 18930 1 14 . 1 1 5 5 ILE H H 1 8.215 0.001 . 1 9 . . . 610 ILE H . 18930 1 15 . 1 1 5 5 ILE C C 13 176.005 0 . 1 1 . . . 610 ILE C . 18930 1 16 . 1 1 5 5 ILE CA C 13 60.963 0.023 . 1 4 . . . 610 ILE CA . 18930 1 17 . 1 1 5 5 ILE CB C 13 38.662 0.045 . 1 4 . . . 610 ILE CB . 18930 1 18 . 1 1 5 5 ILE N N 15 122.487 0.014 . 1 9 . . . 610 ILE N . 18930 1 19 . 1 1 6 6 GLN H H 1 8.441 0.001 . 1 10 . . . 611 GLN H . 18930 1 20 . 1 1 6 6 GLN CA C 13 53.355 0 . 1 1 . . . 611 GLN CA . 18930 1 21 . 1 1 6 6 GLN CB C 13 28.974 0 . 1 1 . . . 611 GLN CB . 18930 1 22 . 1 1 6 6 GLN N N 15 125.852 0.008 . 1 10 . . . 611 GLN N . 18930 1 23 . 1 1 8 8 PRO C C 13 176.354 0 . 1 1 . . . 613 PRO C . 18930 1 24 . 1 1 8 8 PRO CA C 13 63.052 0.016 . 1 3 . . . 613 PRO CA . 18930 1 25 . 1 1 8 8 PRO CB C 13 31.886 0.023 . 1 3 . . . 613 PRO CB . 18930 1 26 . 1 1 9 9 PHE H H 1 8.133 0.001 . 1 10 . . . 614 PHE H . 18930 1 27 . 1 1 9 9 PHE C C 13 174.972 0 . 1 1 . . . 614 PHE C . 18930 1 28 . 1 1 9 9 PHE CA C 13 57.545 0.009 . 1 3 . . . 614 PHE CA . 18930 1 29 . 1 1 9 9 PHE CB C 13 39.678 0.022 . 1 4 . . . 614 PHE CB . 18930 1 30 . 1 1 9 9 PHE N N 15 119.847 0.021 . 1 10 . . . 614 PHE N . 18930 1 31 . 1 1 10 10 LYS H H 1 8.071 0.001 . 1 9 . . . 615 LYS H . 18930 1 32 . 1 1 10 10 LYS CA C 13 53.66 0 . 1 1 . . . 615 LYS CA . 18930 1 33 . 1 1 10 10 LYS CB C 13 33.074 0 . 1 1 . . . 615 LYS CB . 18930 1 34 . 1 1 10 10 LYS N N 15 125.134 0.016 . 1 9 . . . 615 LYS N . 18930 1 35 . 1 1 11 11 PRO C C 13 176.564 0 . 1 1 . . . 616 PRO C . 18930 1 36 . 1 1 11 11 PRO CA C 13 62.902 0.021 . 1 3 . . . 616 PRO CA . 18930 1 37 . 1 1 11 11 PRO CB C 13 32.228 0.018 . 1 2 . . . 616 PRO CB . 18930 1 38 . 1 1 12 12 LYS H H 1 8.472 0.002 . 1 8 . . . 617 LYS H . 18930 1 39 . 1 1 12 12 LYS C C 13 176.638 0 . 1 1 . . . 617 LYS C . 18930 1 40 . 1 1 12 12 LYS CA C 13 56.455 0.015 . 1 3 . . . 617 LYS CA . 18930 1 41 . 1 1 12 12 LYS CB C 13 33.049 0.03 . 1 3 . . . 617 LYS CB . 18930 1 42 . 1 1 12 12 LYS N N 15 121.965 0.024 . 1 8 . . . 617 LYS N . 18930 1 43 . 1 1 13 13 VAL H H 1 8.195 0.001 . 1 9 . . . 618 VAL H . 18930 1 44 . 1 1 13 13 VAL C C 13 175.908 0 . 1 1 . . . 618 VAL C . 18930 1 45 . 1 1 13 13 VAL CA C 13 61.968 0.014 . 1 3 . . . 618 VAL CA . 18930 1 46 . 1 1 13 13 VAL CB C 13 33.036 0.023 . 1 4 . . . 618 VAL CB . 18930 1 47 . 1 1 13 13 VAL N N 15 121.086 0.018 . 1 9 . . . 618 VAL N . 18930 1 48 . 1 1 14 14 SER H H 1 8.446 0.001 . 1 9 . . . 619 SER H . 18930 1 49 . 1 1 14 14 SER C C 13 174.88 0 . 1 1 . . . 619 SER C . 18930 1 50 . 1 1 14 14 SER CA C 13 58.376 0.037 . 1 4 . . . 619 SER CA . 18930 1 51 . 1 1 14 14 SER CB C 13 64.204 0.028 . 1 4 . . . 619 SER CB . 18930 1 52 . 1 1 14 14 SER N N 15 119.608 0.008 . 1 9 . . . 619 SER N . 18930 1 53 . 1 1 15 15 GLY H H 1 8.507 0.002 . 1 9 . . . 620 GLY H . 18930 1 54 . 1 1 15 15 GLY C C 13 174.19 0 . 1 1 . . . 620 GLY C . 18930 1 55 . 1 1 15 15 GLY CA C 13 45.382 0.012 . 1 4 . . . 620 GLY CA . 18930 1 56 . 1 1 15 15 GLY N N 15 110.967 0.011 . 1 9 . . . 620 GLY N . 18930 1 57 . 1 1 16 16 LYS H H 1 8.34 0.001 . 1 7 . . . 621 LYS H . 18930 1 58 . 1 1 16 16 LYS C C 13 177.31 0 . 1 1 . . . 621 LYS C . 18930 1 59 . 1 1 16 16 LYS CA C 13 56.622 0.006 . 1 3 . . . 621 LYS CA . 18930 1 60 . 1 1 16 16 LYS CB C 13 32.988 0.012 . 1 4 . . . 621 LYS CB . 18930 1 61 . 1 1 16 16 LYS N N 15 120.959 0.01 . 1 7 . . . 621 LYS N . 18930 1 62 . 1 1 17 17 GLY H H 1 8.624 0.002 . 1 8 . . . 622 GLY H . 18930 1 63 . 1 1 17 17 GLY C C 13 174.196 0 . 1 1 . . . 622 GLY C . 18930 1 64 . 1 1 17 17 GLY CA C 13 45.627 0.01 . 1 4 . . . 622 GLY CA . 18930 1 65 . 1 1 17 17 GLY N N 15 110.277 0.008 . 1 8 . . . 622 GLY N . 18930 1 66 . 1 1 18 18 ALA H H 1 8.301 0.001 . 1 7 . . . 623 ALA H . 18930 1 67 . 1 1 18 18 ALA C C 13 178.044 0 . 1 1 . . . 623 ALA C . 18930 1 68 . 1 1 18 18 ALA CA C 13 52.972 0.019 . 1 3 . . . 623 ALA CA . 18930 1 69 . 1 1 18 18 ALA CB C 13 19.168 0.042 . 1 4 . . . 623 ALA CB . 18930 1 70 . 1 1 18 18 ALA N N 15 123.845 0.008 . 1 7 . . . 623 ALA N . 18930 1 71 . 1 1 19 19 GLU H H 1 8.545 0.002 . 1 9 . . . 624 GLU H . 18930 1 72 . 1 1 19 19 GLU C C 13 176.647 0 . 1 1 . . . 624 GLU C . 18930 1 73 . 1 1 19 19 GLU CA C 13 57.322 0.015 . 1 4 . . . 624 GLU CA . 18930 1 74 . 1 1 19 19 GLU CB C 13 29.821 0 . 1 1 . . . 624 GLU CB . 18930 1 75 . 1 1 19 19 GLU N N 15 119.295 0.009 . 1 9 . . . 624 GLU N . 18930 1 76 . 1 1 20 20 ASN H H 1 8.28 0.001 . 1 9 . . . 625 ASN H . 18930 1 77 . 1 1 20 20 ASN C C 13 175.584 0 . 1 1 . . . 625 ASN C . 18930 1 78 . 1 1 20 20 ASN CA C 13 54.007 0.024 . 1 4 . . . 625 ASN CA . 18930 1 79 . 1 1 20 20 ASN CB C 13 39.056 0.01 . 1 3 . . . 625 ASN CB . 18930 1 80 . 1 1 20 20 ASN N N 15 118.09 0.009 . 1 9 . . . 625 ASN N . 18930 1 81 . 1 1 21 21 PHE H H 1 8.37 0.002 . 1 9 . . . 626 PHE H . 18930 1 82 . 1 1 21 21 PHE C C 13 175.99 0 . 1 1 . . . 626 PHE C . 18930 1 83 . 1 1 21 21 PHE CA C 13 59.168 0.015 . 1 3 . . . 626 PHE CA . 18930 1 84 . 1 1 21 21 PHE CB C 13 39.262 0.037 . 1 4 . . . 626 PHE CB . 18930 1 85 . 1 1 21 21 PHE N N 15 119.963 0.021 . 1 9 . . . 626 PHE N . 18930 1 86 . 1 1 22 22 ASP H H 1 8.288 0.002 . 1 9 . . . 627 ASP H . 18930 1 87 . 1 1 22 22 ASP C C 13 177.317 0 . 1 1 . . . 627 ASP C . 18930 1 88 . 1 1 22 22 ASP CA C 13 55.924 0.004 . 1 3 . . . 627 ASP CA . 18930 1 89 . 1 1 22 22 ASP CB C 13 40.689 0.015 . 1 4 . . . 627 ASP CB . 18930 1 90 . 1 1 22 22 ASP N N 15 119.659 0.02 . 1 9 . . . 627 ASP N . 18930 1 91 . 1 1 23 23 LYS H H 1 7.94 0.002 . 1 9 . . . 628 LYS H . 18930 1 92 . 1 1 23 23 LYS C C 13 176.945 0 . 1 1 . . . 628 LYS C . 18930 1 93 . 1 1 23 23 LYS CA C 13 57.316 0.005 . 1 2 . . . 628 LYS CA . 18930 1 94 . 1 1 23 23 LYS CB C 13 32.33 0.008 . 1 2 . . . 628 LYS CB . 18930 1 95 . 1 1 23 23 LYS N N 15 118.797 0.01 . 1 9 . . . 628 LYS N . 18930 1 96 . 1 1 24 24 PHE H H 1 7.936 0.002 . 1 6 . . . 629 PHE H . 18930 1 97 . 1 1 24 24 PHE C C 13 175.469 0 . 1 1 . . . 629 PHE C . 18930 1 98 . 1 1 24 24 PHE CA C 13 59.227 0.002 . 1 2 . . . 629 PHE CA . 18930 1 99 . 1 1 24 24 PHE CB C 13 39.564 0.016 . 1 3 . . . 629 PHE CB . 18930 1 100 . 1 1 24 24 PHE N N 15 118.285 0.012 . 1 6 . . . 629 PHE N . 18930 1 101 . 1 1 25 25 PHE H H 1 7.906 0.001 . 1 7 . . . 630 PHE H . 18930 1 102 . 1 1 25 25 PHE C C 13 175.669 0 . 1 1 . . . 630 PHE C . 18930 1 103 . 1 1 25 25 PHE CA C 13 58.09 0.028 . 1 3 . . . 630 PHE CA . 18930 1 104 . 1 1 25 25 PHE CB C 13 39.635 0.013 . 1 4 . . . 630 PHE CB . 18930 1 105 . 1 1 25 25 PHE N N 15 117.014 0.025 . 1 7 . . . 630 PHE N . 18930 1 106 . 1 1 26 26 THR H H 1 7.989 0.003 . 1 9 . . . 631 THR H . 18930 1 107 . 1 1 26 26 THR C C 13 174.54 0 . 1 1 . . . 631 THR C . 18930 1 108 . 1 1 26 26 THR CA C 13 62.264 0.006 . 1 3 . . . 631 THR CA . 18930 1 109 . 1 1 26 26 THR CB C 13 69.775 0.025 . 1 3 . . . 631 THR CB . 18930 1 110 . 1 1 26 26 THR N N 15 114.284 0.016 . 1 9 . . . 631 THR N . 18930 1 111 . 1 1 27 27 ARG H H 1 8.341 0.001 . 1 8 . . . 632 ARG H . 18930 1 112 . 1 1 27 27 ARG C C 13 176.682 0 . 1 1 . . . 632 ARG C . 18930 1 113 . 1 1 27 27 ARG CA C 13 56.43 0.006 . 1 3 . . . 632 ARG CA . 18930 1 114 . 1 1 27 27 ARG CB C 13 30.529 0.021 . 1 4 . . . 632 ARG CB . 18930 1 115 . 1 1 27 27 ARG N N 15 122.823 0.018 . 1 8 . . . 632 ARG N . 18930 1 116 . 1 1 28 28 GLY H H 1 8.415 0.003 . 1 8 . . . 633 GLY H . 18930 1 117 . 1 1 28 28 GLY C C 13 173.603 0 . 1 1 . . . 633 GLY C . 18930 1 118 . 1 1 28 28 GLY CA C 13 45.182 0.017 . 1 4 . . . 633 GLY CA . 18930 1 119 . 1 1 28 28 GLY N N 15 109.215 0.015 . 1 8 . . . 633 GLY N . 18930 1 120 . 1 1 29 29 GLN H H 1 8.13 0.001 . 1 7 . . . 634 GLN H . 18930 1 121 . 1 1 29 29 GLN CA C 13 53.754 0 . 1 1 . . . 634 GLN CA . 18930 1 122 . 1 1 29 29 GLN CB C 13 29.049 0 . 1 1 . . . 634 GLN CB . 18930 1 123 . 1 1 29 29 GLN N N 15 120.46 0.009 . 1 7 . . . 634 GLN N . 18930 1 124 . 1 1 30 30 PRO C C 13 176.482 0 . 1 1 . . . 635 PRO C . 18930 1 125 . 1 1 30 30 PRO CA C 13 63.176 0 . 1 1 . . . 635 PRO CA . 18930 1 126 . 1 1 30 30 PRO CB C 13 32.121 0 . 1 1 . . . 635 PRO CB . 18930 1 127 . 1 1 31 31 VAL H H 1 8.272 0.001 . 1 5 . . . 636 VAL H . 18930 1 128 . 1 1 31 31 VAL C C 13 175.727 0 . 1 1 . . . 636 VAL C . 18930 1 129 . 1 1 31 31 VAL CA C 13 62.571 0.095 . 1 3 . . . 636 VAL CA . 18930 1 130 . 1 1 31 31 VAL CB C 13 32.759 0.021 . 1 2 . . . 636 VAL CB . 18930 1 131 . 1 1 31 31 VAL N N 15 120.345 0.018 . 1 5 . . . 636 VAL N . 18930 1 132 . 1 1 32 32 LEU H H 1 8.23 0.001 . 1 8 . . . 637 LEU H . 18930 1 133 . 1 1 32 32 LEU C C 13 176.294 0 . 1 1 . . . 637 LEU C . 18930 1 134 . 1 1 32 32 LEU CA C 13 54.674 0.01 . 1 2 . . . 637 LEU CA . 18930 1 135 . 1 1 32 32 LEU CB C 13 42.711 0.015 . 1 4 . . . 637 LEU CB . 18930 1 136 . 1 1 32 32 LEU N N 15 125.04 0.012 . 1 8 . . . 637 LEU N . 18930 1 137 . 1 1 33 33 GLU H H 1 8.234 0.002 . 1 8 . . . 638 GLU H . 18930 1 138 . 1 1 33 33 GLU CA C 13 53.975 0 . 1 1 . . . 638 GLU CA . 18930 1 139 . 1 1 33 33 GLU CB C 13 30.004 0 . 1 1 . . . 638 GLU CB . 18930 1 140 . 1 1 33 33 GLU N N 15 122.425 0.029 . 1 8 . . . 638 GLU N . 18930 1 141 . 1 1 35 35 PRO C C 13 176.598 0 . 1 1 . . . 640 PRO C . 18930 1 142 . 1 1 35 35 PRO CA C 13 63.202 0.012 . 1 2 . . . 640 PRO CA . 18930 1 143 . 1 1 35 35 PRO CB C 13 32.003 0.023 . 1 3 . . . 640 PRO CB . 18930 1 144 . 1 1 36 36 ASP H H 1 8.387 0.002 . 1 9 . . . 641 ASP H . 18930 1 145 . 1 1 36 36 ASP C C 13 176.437 0 . 1 1 . . . 641 ASP C . 18930 1 146 . 1 1 36 36 ASP CA C 13 54.943 0.031 . 1 4 . . . 641 ASP CA . 18930 1 147 . 1 1 36 36 ASP CB C 13 41.076 0.018 . 1 3 . . . 641 ASP CB . 18930 1 148 . 1 1 36 36 ASP N N 15 119.337 0.019 . 1 9 . . . 641 ASP N . 18930 1 149 . 1 1 37 37 GLN H H 1 8.211 0.003 . 1 8 . . . 642 GLN H . 18930 1 150 . 1 1 37 37 GLN C C 13 175.864 0 . 1 1 . . . 642 GLN C . 18930 1 151 . 1 1 37 37 GLN CA C 13 56.337 0 . 1 1 . . . 642 GLN CA . 18930 1 152 . 1 1 37 37 GLN CB C 13 29.5 0.015 . 1 3 . . . 642 GLN CB . 18930 1 153 . 1 1 37 37 GLN N N 15 118.645 0.019 . 1 9 . . . 642 GLN N . 18930 1 154 . 1 1 38 38 LEU H H 1 8.197 0.002 . 1 5 . . . 643 LEU H . 18930 1 155 . 1 1 38 38 LEU C C 13 176.856 0 . 1 1 . . . 643 LEU C . 18930 1 156 . 1 1 38 38 LEU CA C 13 55.632 0 . 1 2 . . . 643 LEU CA . 18930 1 157 . 1 1 38 38 LEU CB C 13 42.336 0.029 . 1 4 . . . 643 LEU CB . 18930 1 158 . 1 1 38 38 LEU N N 15 122.213 0.014 . 1 5 . . . 643 LEU N . 18930 1 159 . 1 1 39 39 VAL H H 1 8.026 0.001 . 1 9 . . . 644 VAL H . 18930 1 160 . 1 1 39 39 VAL C C 13 176.284 0 . 1 1 . . . 644 VAL C . 18930 1 161 . 1 1 39 39 VAL CA C 13 62.917 0.044 . 1 3 . . . 644 VAL CA . 18930 1 162 . 1 1 39 39 VAL CB C 13 32.605 0.029 . 1 2 . . . 644 VAL CB . 18930 1 163 . 1 1 39 39 VAL N N 15 121.327 0.035 . 1 9 . . . 644 VAL N . 18930 1 164 . 1 1 40 40 ILE H H 1 8.152 0.002 . 1 5 . . . 645 ILE H . 18930 1 165 . 1 1 40 40 ILE C C 13 175.843 0 . 1 1 . . . 645 ILE C . 18930 1 166 . 1 1 40 40 ILE CA C 13 61.703 0 . 1 1 . . . 645 ILE CA . 18930 1 167 . 1 1 40 40 ILE CB C 13 38.3 0 . 1 1 . . . 645 ILE CB . 18930 1 168 . 1 1 40 40 ILE N N 15 122.962 0.03 . 1 5 . . . 645 ILE N . 18930 1 169 . 1 1 41 41 ALA H H 1 8.181 0.002 . 1 6 . . . 646 ALA H . 18930 1 170 . 1 1 41 41 ALA C C 13 177.152 0 . 1 1 . . . 646 ALA C . 18930 1 171 . 1 1 41 41 ALA CA C 13 52.927 0.012 . 1 2 . . . 646 ALA CA . 18930 1 172 . 1 1 41 41 ALA CB C 13 19.448 0.057 . 1 4 . . . 646 ALA CB . 18930 1 173 . 1 1 41 41 ALA N N 15 124.843 0.03 . 1 6 . . . 646 ALA N . 18930 1 174 . 1 1 42 42 ASN H H 1 8.201 0.003 . 1 8 . . . 647 ASN H . 18930 1 175 . 1 1 42 42 ASN C C 13 175.148 0 . 1 1 . . . 647 ASN C . 18930 1 176 . 1 1 42 42 ASN CA C 13 53.279 0.039 . 1 4 . . . 647 ASN CA . 18930 1 177 . 1 1 42 42 ASN CB C 13 38.997 0.006 . 1 3 . . . 647 ASN CB . 18930 1 178 . 1 1 42 42 ASN N N 15 116.318 0.03 . 1 8 . . . 647 ASN N . 18930 1 179 . 1 1 43 43 ILE H H 1 7.903 0.002 . 1 9 . . . 648 ILE H . 18930 1 180 . 1 1 43 43 ILE C C 13 175.181 0 . 1 1 . . . 648 ILE C . 18930 1 181 . 1 1 43 43 ILE CA C 13 61.469 0.018 . 1 3 . . . 648 ILE CA . 18930 1 182 . 1 1 43 43 ILE CB C 13 38.976 0.005 . 1 3 . . . 648 ILE CB . 18930 1 183 . 1 1 43 43 ILE N N 15 120.425 0.015 . 1 9 . . . 648 ILE N . 18930 1 184 . 1 1 44 44 ASP H H 1 8.556 0.006 . 1 8 . . . 649 ASP H . 18930 1 185 . 1 1 44 44 ASP C C 13 176.362 0 . 1 1 . . . 649 ASP C . 18930 1 186 . 1 1 44 44 ASP CA C 13 53.984 0.016 . 1 3 . . . 649 ASP CA . 18930 1 187 . 1 1 44 44 ASP CB C 13 41.92 0.013 . 1 4 . . . 649 ASP CB . 18930 1 188 . 1 1 44 44 ASP N N 15 124.063 0.015 . 1 8 . . . 649 ASP N . 18930 1 189 . 1 1 45 45 GLN H H 1 8.55 0.001 . 1 7 . . . 650 GLN H . 18930 1 190 . 1 1 45 45 GLN C C 13 176.732 0 . 1 1 . . . 650 GLN C . 18930 1 191 . 1 1 45 45 GLN CA C 13 57.192 0.01 . 1 2 . . . 650 GLN CA . 18930 1 192 . 1 1 45 45 GLN CB C 13 29.029 0.028 . 1 2 . . . 650 GLN CB . 18930 1 193 . 1 1 45 45 GLN N N 15 120.993 0.016 . 1 7 . . . 650 GLN N . 18930 1 194 . 1 1 46 46 SER H H 1 8.499 0.001 . 1 8 . . . 651 SER H . 18930 1 195 . 1 1 46 46 SER C C 13 175.005 0 . 1 1 . . . 651 SER C . 18930 1 196 . 1 1 46 46 SER CA C 13 59.887 0.005 . 1 3 . . . 651 SER CA . 18930 1 197 . 1 1 46 46 SER CB C 13 63.589 0.032 . 1 3 . . . 651 SER CB . 18930 1 198 . 1 1 46 46 SER N N 15 116.36 0.013 . 1 8 . . . 651 SER N . 18930 1 199 . 1 1 47 47 ASP H H 1 8.202 0.003 . 1 9 . . . 652 ASP H . 18930 1 200 . 1 1 47 47 ASP C C 13 175.803 0 . 1 1 . . . 652 ASP C . 18930 1 201 . 1 1 47 47 ASP CA C 13 55.06 0.016 . 1 3 . . . 652 ASP CA . 18930 1 202 . 1 1 47 47 ASP CB C 13 40.608 0.036 . 1 3 . . . 652 ASP CB . 18930 1 203 . 1 1 47 47 ASP N N 15 121.55 0.026 . 1 8 . . . 652 ASP N . 18930 1 204 . 1 1 48 48 PHE H H 1 7.98 0.002 . 1 8 . . . 653 PHE H . 18930 1 205 . 1 1 48 48 PHE C C 13 175.721 0 . 1 1 . . . 653 PHE C . 18930 1 206 . 1 1 48 48 PHE CA C 13 57.785 0.003 . 1 2 . . . 653 PHE CA . 18930 1 207 . 1 1 48 48 PHE CB C 13 39.465 0.009 . 1 3 . . . 653 PHE CB . 18930 1 208 . 1 1 48 48 PHE N N 15 118.237 0.027 . 1 8 . . . 653 PHE N . 18930 1 209 . 1 1 49 49 GLU H H 1 8.099 0.004 . 1 7 . . . 654 GLU H . 18930 1 210 . 1 1 49 49 GLU C C 13 176.803 0 . 1 1 . . . 654 GLU C . 18930 1 211 . 1 1 49 49 GLU CA C 13 57.513 0.028 . 1 3 . . . 654 GLU CA . 18930 1 212 . 1 1 49 49 GLU CB C 13 29.875 0.024 . 1 5 . . . 654 GLU CB . 18930 1 213 . 1 1 49 49 GLU N N 15 122.005 0.03 . 1 7 . . . 654 GLU N . 18930 1 214 . 1 1 50 50 GLY H H 1 8.109 0.004 . 1 7 . . . 655 GLY H . 18930 1 215 . 1 1 50 50 GLY C C 13 174.287 0 . 1 1 . . . 655 GLY C . 18930 1 216 . 1 1 50 50 GLY CA C 13 45.674 0.019 . 1 4 . . . 655 GLY CA . 18930 1 217 . 1 1 50 50 GLY N N 15 108.556 0.031 . 1 7 . . . 655 GLY N . 18930 1 218 . 1 1 51 51 PHE H H 1 8.044 0.002 . 1 7 . . . 656 PHE H . 18930 1 219 . 1 1 51 51 PHE C C 13 175.916 0 . 1 1 . . . 656 PHE C . 18930 1 220 . 1 1 51 51 PHE CA C 13 58.429 0.014 . 1 2 . . . 656 PHE CA . 18930 1 221 . 1 1 51 51 PHE CB C 13 39.177 0.054 . 1 3 . . . 656 PHE CB . 18930 1 222 . 1 1 51 51 PHE N N 15 119.527 0.026 . 1 7 . . . 656 PHE N . 18930 1 223 . 1 1 52 52 GLU H H 1 8.57 0.004 . 1 5 . . . 657 GLU H . 18930 1 224 . 1 1 52 52 GLU C C 13 176.254 0 . 1 1 . . . 657 GLU C . 18930 1 225 . 1 1 52 52 GLU CA C 13 57.585 0 . 1 1 . . . 657 GLU CA . 18930 1 226 . 1 1 52 52 GLU CB C 13 29.624 0 . 1 1 . . . 657 GLU CB . 18930 1 227 . 1 1 52 52 GLU N N 15 121.097 0.031 . 1 5 . . . 657 GLU N . 18930 1 228 . 1 1 53 53 TYR H H 1 7.676 0.002 . 1 6 . . . 658 TYR H . 18930 1 229 . 1 1 53 53 TYR C C 13 174.972 0 . 1 1 . . . 658 TYR C . 18930 1 230 . 1 1 53 53 TYR CA C 13 58.786 0.06 . 1 2 . . . 658 TYR CA . 18930 1 231 . 1 1 53 53 TYR CB C 13 38.791 0 . 1 1 . . . 658 TYR CB . 18930 1 232 . 1 1 53 53 TYR N N 15 117.301 0.038 . 1 6 . . . 658 TYR N . 18930 1 233 . 1 1 54 54 VAL H H 1 7.396 0.002 . 1 3 . . . 659 VAL H . 18930 1 234 . 1 1 54 54 VAL N N 15 116.063 0.036 . 1 3 . . . 659 VAL N . 18930 1 235 . 1 1 56 56 PRO C C 13 177.112 0 . 1 1 . . . 661 PRO C . 18930 1 236 . 1 1 56 56 PRO CA C 13 64.667 0 . 1 1 . . . 661 PRO CA . 18930 1 237 . 1 1 56 56 PRO CB C 13 32.132 0 . 1 1 . . . 661 PRO CB . 18930 1 238 . 1 1 57 57 GLN H H 1 8.371 0.003 . 1 5 . . . 662 GLN H . 18930 1 239 . 1 1 57 57 GLN CA C 13 58.036 0 . 1 1 . . . 662 GLN CA . 18930 1 240 . 1 1 57 57 GLN N N 15 116.98 0.04 . 1 5 . . . 662 GLN N . 18930 1 241 . 1 1 62 62 ILE C C 13 177.627 0 . 1 1 . . . 667 ILE C . 18930 1 242 . 1 1 63 63 LEU H H 1 7.96 0.002 . 1 2 . . . 668 LEU H . 18930 1 243 . 1 1 63 63 LEU C C 13 178.296 0 . 1 1 . . . 668 LEU C . 18930 1 244 . 1 1 63 63 LEU CA C 13 57.212 0 . 1 1 . . . 668 LEU CA . 18930 1 245 . 1 1 63 63 LEU CB C 13 41.789 0 . 1 1 . . . 668 LEU CB . 18930 1 246 . 1 1 63 63 LEU N N 15 120.263 0.018 . 1 2 . . . 668 LEU N . 18930 1 247 . 1 1 64 64 GLN H H 1 8.255 0.001 . 1 6 . . . 669 GLN H . 18930 1 248 . 1 1 64 64 GLN C C 13 177.797 0 . 1 1 . . . 669 GLN C . 18930 1 249 . 1 1 64 64 GLN CA C 13 58.315 0.013 . 1 2 . . . 669 GLN CA . 18930 1 250 . 1 1 64 64 GLN CB C 13 28.883 0 . 1 1 . . . 669 GLN CB . 18930 1 251 . 1 1 64 64 GLN N N 15 117.13 0.027 . 1 6 . . . 669 GLN N . 18930 1 252 . 1 1 65 65 SER H H 1 7.832 0.004 . 1 5 . . . 670 SER H . 18930 1 253 . 1 1 65 65 SER C C 13 174.902 0 . 1 1 . . . 670 SER C . 18930 1 254 . 1 1 65 65 SER CA C 13 60.474 0.004 . 1 2 . . . 670 SER CA . 18930 1 255 . 1 1 65 65 SER CB C 13 63.533 0.022 . 1 3 . . . 670 SER CB . 18930 1 256 . 1 1 65 65 SER N N 15 113.992 0.027 . 1 5 . . . 670 SER N . 18930 1 257 . 1 1 66 66 ALA H H 1 7.986 0.003 . 1 7 . . . 671 ALA H . 18930 1 258 . 1 1 66 66 ALA C C 13 177.455 0 . 1 1 . . . 671 ALA C . 18930 1 259 . 1 1 66 66 ALA CA C 13 53.9 0.005 . 1 2 . . . 671 ALA CA . 18930 1 260 . 1 1 66 66 ALA CB C 13 19.563 0.021 . 1 2 . . . 671 ALA CB . 18930 1 261 . 1 1 66 66 ALA N N 15 122.706 0.019 . 1 7 . . . 671 ALA N . 18930 1 262 . 1 1 67 67 VAL H H 1 7.72 0.002 . 1 5 . . . 672 VAL H . 18930 1 263 . 1 1 67 67 VAL C C 13 175.615 0 . 1 1 . . . 672 VAL C . 18930 1 264 . 1 1 67 67 VAL CA C 13 62.078 0.035 . 1 4 . . . 672 VAL CA . 18930 1 265 . 1 1 67 67 VAL CB C 13 32.957 0 . 1 1 . . . 672 VAL CB . 18930 1 266 . 1 1 67 67 VAL N N 15 111.148 0.049 . 1 5 . . . 672 VAL N . 18930 1 stop_ save_