data_25345 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 25345 _Entry.Title ; Second calciumbinding domain from P. falciparum CDPK3 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2014-11-14 _Entry.Accession_date 2014-11-14 _Entry.Last_release_date 2015-08-19 _Entry.Original_release_date 2015-08-19 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.81 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Patrik Lundstrom . . . 25345 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 25345 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 245 25345 '15N chemical shifts' 84 25345 '1H chemical shifts' 84 25345 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2015-08-19 2014-11-14 update BMRB 'update entry citation' 25345 1 . . 2014-12-16 2014-11-14 original author 'original release' 25345 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 25344 'CaM Tr2C, monomer' 25345 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 25345 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 25569628 _Citation.Full_citation . _Citation.Title ; Fast and accurate resonance assignment of small-to-large proteins by combining automated and manual approaches ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'PLOS Comput. Biol.' _Citation.Journal_name_full . _Citation.Journal_volume 11 _Citation.Journal_issue 1 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first e1004022 _Citation.Page_last e1004022 _Citation.Year 2015 _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 Markus Niklasson . . . 25345 1 2 Alexandra Ahlner . . . 25345 1 3 Cecilia Andresen . . . 25345 1 4 Joseph Marsh . A. . 25345 1 5 Patrik Lundstrom . . . 25345 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 25345 _Assembly.ID 1 _Assembly.Name 'PfCDPK3 CLD(B)' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 CLD(B) 1 $PfCDPK3_CLD(B) A . yes native no no . . . 25345 1 2 'Calcium Ion' 2 $entity_CA B . no native no no . . . 25345 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_PfCDPK3_CLD(B) _Entity.Sf_category entity _Entity.Sf_framecode PfCDPK3_CLD(B) _Entity.Entry_ID 25345 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name PfCDPK3_CLD(B) _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 ; SGVDLGTENLYFQNQLSKKL IYCAFRVFDVDNDGEITTAE LAHILYNGNKKGNITQRDVN RVKRMIRDVDKNNDGKIDFH EFSEMMKLKF ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 90 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment 'second calcium binding domain' _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 473 SER . 25345 1 2 474 GLY . 25345 1 3 475 VAL . 25345 1 4 476 ASP . 25345 1 5 477 LEU . 25345 1 6 478 GLY . 25345 1 7 479 THR . 25345 1 8 480 GLU . 25345 1 9 481 ASN . 25345 1 10 482 LEU . 25345 1 11 483 TYR . 25345 1 12 484 PHE . 25345 1 13 485 GLN . 25345 1 14 486 ASN . 25345 1 15 487 GLN . 25345 1 16 488 LEU . 25345 1 17 489 SER . 25345 1 18 490 LYS . 25345 1 19 491 LYS . 25345 1 20 492 LEU . 25345 1 21 493 ILE . 25345 1 22 494 TYR . 25345 1 23 495 CYS . 25345 1 24 496 ALA . 25345 1 25 497 PHE . 25345 1 26 498 ARG . 25345 1 27 499 VAL . 25345 1 28 500 PHE . 25345 1 29 501 ASP . 25345 1 30 502 VAL . 25345 1 31 503 ASP . 25345 1 32 504 ASN . 25345 1 33 505 ASP . 25345 1 34 506 GLY . 25345 1 35 507 GLU . 25345 1 36 508 ILE . 25345 1 37 509 THR . 25345 1 38 510 THR . 25345 1 39 511 ALA . 25345 1 40 512 GLU . 25345 1 41 513 LEU . 25345 1 42 514 ALA . 25345 1 43 515 HIS . 25345 1 44 516 ILE . 25345 1 45 517 LEU . 25345 1 46 518 TYR . 25345 1 47 519 ASN . 25345 1 48 520 GLY . 25345 1 49 521 ASN . 25345 1 50 522 LYS . 25345 1 51 523 LYS . 25345 1 52 524 GLY . 25345 1 53 525 ASN . 25345 1 54 526 ILE . 25345 1 55 527 THR . 25345 1 56 528 GLN . 25345 1 57 529 ARG . 25345 1 58 530 ASP . 25345 1 59 531 VAL . 25345 1 60 532 ASN . 25345 1 61 533 ARG . 25345 1 62 534 VAL . 25345 1 63 535 LYS . 25345 1 64 536 ARG . 25345 1 65 537 MET . 25345 1 66 538 ILE . 25345 1 67 539 ARG . 25345 1 68 540 ASP . 25345 1 69 541 VAL . 25345 1 70 542 ASP . 25345 1 71 543 LYS . 25345 1 72 544 ASN . 25345 1 73 545 ASN . 25345 1 74 546 ASP . 25345 1 75 547 GLY . 25345 1 76 548 LYS . 25345 1 77 549 ILE . 25345 1 78 550 ASP . 25345 1 79 551 PHE . 25345 1 80 552 HIS . 25345 1 81 553 GLU . 25345 1 82 554 PHE . 25345 1 83 555 SER . 25345 1 84 556 GLU . 25345 1 85 557 MET . 25345 1 86 558 MET . 25345 1 87 559 LYS . 25345 1 88 560 LEU . 25345 1 89 561 LYS . 25345 1 90 562 PHE . 25345 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 . SER 1 1 25345 1 . GLY 2 2 25345 1 . VAL 3 3 25345 1 . ASP 4 4 25345 1 . LEU 5 5 25345 1 . GLY 6 6 25345 1 . THR 7 7 25345 1 . GLU 8 8 25345 1 . ASN 9 9 25345 1 . LEU 10 10 25345 1 . TYR 11 11 25345 1 . PHE 12 12 25345 1 . GLN 13 13 25345 1 . ASN 14 14 25345 1 . GLN 15 15 25345 1 . LEU 16 16 25345 1 . SER 17 17 25345 1 . LYS 18 18 25345 1 . LYS 19 19 25345 1 . LEU 20 20 25345 1 . ILE 21 21 25345 1 . TYR 22 22 25345 1 . CYS 23 23 25345 1 . ALA 24 24 25345 1 . PHE 25 25 25345 1 . ARG 26 26 25345 1 . VAL 27 27 25345 1 . PHE 28 28 25345 1 . ASP 29 29 25345 1 . VAL 30 30 25345 1 . ASP 31 31 25345 1 . ASN 32 32 25345 1 . ASP 33 33 25345 1 . GLY 34 34 25345 1 . GLU 35 35 25345 1 . ILE 36 36 25345 1 . THR 37 37 25345 1 . THR 38 38 25345 1 . ALA 39 39 25345 1 . GLU 40 40 25345 1 . LEU 41 41 25345 1 . ALA 42 42 25345 1 . HIS 43 43 25345 1 . ILE 44 44 25345 1 . LEU 45 45 25345 1 . TYR 46 46 25345 1 . ASN 47 47 25345 1 . GLY 48 48 25345 1 . ASN 49 49 25345 1 . LYS 50 50 25345 1 . LYS 51 51 25345 1 . GLY 52 52 25345 1 . ASN 53 53 25345 1 . ILE 54 54 25345 1 . THR 55 55 25345 1 . GLN 56 56 25345 1 . ARG 57 57 25345 1 . ASP 58 58 25345 1 . VAL 59 59 25345 1 . ASN 60 60 25345 1 . ARG 61 61 25345 1 . VAL 62 62 25345 1 . LYS 63 63 25345 1 . ARG 64 64 25345 1 . MET 65 65 25345 1 . ILE 66 66 25345 1 . ARG 67 67 25345 1 . ASP 68 68 25345 1 . VAL 69 69 25345 1 . ASP 70 70 25345 1 . LYS 71 71 25345 1 . ASN 72 72 25345 1 . ASN 73 73 25345 1 . ASP 74 74 25345 1 . GLY 75 75 25345 1 . LYS 76 76 25345 1 . ILE 77 77 25345 1 . ASP 78 78 25345 1 . PHE 79 79 25345 1 . HIS 80 80 25345 1 . GLU 81 81 25345 1 . PHE 82 82 25345 1 . SER 83 83 25345 1 . GLU 84 84 25345 1 . MET 85 85 25345 1 . MET 86 86 25345 1 . LYS 87 87 25345 1 . LEU 88 88 25345 1 . LYS 89 89 25345 1 . PHE 90 90 25345 1 stop_ save_ save_entity_CA _Entity.Sf_category entity _Entity.Sf_framecode entity_CA _Entity.Entry_ID 25345 _Entity.ID 2 _Entity.BMRB_code CA _Entity.Name 'CALCIUM ION' _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 CA _Entity.Nonpolymer_comp_label $chem_comp_CA _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 40.078 _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 'CALCIUM ION' BMRB 25345 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID 'CALCIUM ION' BMRB 25345 2 CA 'Three letter code' 25345 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 CA $chem_comp_CA 25345 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 25345 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $PfCDPK3_CLD(B) . 469008 organism . 'Escherichia coli' 'E. Coli' . . Bacteria . Escherichia coli BL21(DE3) . . . . . . . . . . . . 25345 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 25345 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $PfCDPK3_CLD(B) . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli BL21(DE3) . . . . . N.A. . . . 25345 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_CA _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_CA _Chem_comp.Entry_ID 25345 _Chem_comp.ID CA _Chem_comp.Provenance PDB _Chem_comp.Name 'CALCIUM ION' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code CA _Chem_comp.PDB_code CA _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 CA _Chem_comp.Number_atoms_all 1 _Chem_comp.Number_atoms_nh 1 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/Ca/q+2 _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 2 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula Ca _Chem_comp.Formula_weight 40.078 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID BHPQYMZQTOCNFJ-UHFFFAOYSA-N InChIKey InChI 1.03 25345 CA InChI=1S/Ca/q+2 InChI InChI 1.03 25345 CA [Ca++] SMILES CACTVS 3.341 25345 CA [Ca++] SMILES_CANONICAL CACTVS 3.341 25345 CA [Ca+2] SMILES ACDLabs 10.04 25345 CA [Ca+2] SMILES 'OpenEye OEToolkits' 1.5.0 25345 CA [Ca+2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 25345 CA 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 calcium 'SYSTEMATIC NAME' ACDLabs 10.04 25345 CA 'calcium(+2) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 25345 CA 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 CA CA CA CA . CA . . N 2 . . . 0 no no . . . . 0.000 . 0.000 . 0.000 . 0.000 0.000 0.000 1 . 25345 CA stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 25345 _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 'PfCDPK3 CLD(B)' '[U-100% 13C; U-100% 15N]' . . 1 $PfCDPK3_CLD(B) . . 0.5 . . mM . . . . 25345 1 2 H2O 'natural abundance' . . . . . . 90 . . % . . . . 25345 1 3 D2O 'natural abundance' . . . . . . 10 . . % . . . . 25345 1 4 glycerol 'natural abundance' . . . . . . 5 . . % . . . . 25345 1 5 TRIS 'natural abundance' . . . . . . 10 . . mM . . . . 25345 1 6 NaCl 'natural abundance' . . . . . . 100 . . mM . . . . 25345 1 7 CaCl2 'natural abundance' . . . . . . 4 . . mM . . . . 25345 1 8 TCEP 'natural abundance' . . . . . . 2 . . mM . . . . 25345 1 9 DTT 'natural abundance' . . . . . . 4 . . mM . . . . 25345 1 10 NaN3 'natural abundance' . . . . . . 100 . . uM . . . . 25345 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 25345 _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' 114 . mM 25345 1 pH 7.1 . pH 25345 1 pressure 1 . atm 25345 1 temperature 298 . K 25345 1 stop_ save_ ############################ # Computer software used # ############################ save_COMPASS _Software.Sf_category software _Software.Sf_framecode COMPASS _Software.Entry_ID 25345 _Software.ID 1 _Software.Name COMPASS _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 25345 1 'Niklasson, Ahlner, Andresen, Marsh, Lundstrom' . http://www.liu.se/forskning/foass/tidigare-foass/patrik-lundstrom/software?l=en 25345 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 25345 1 'peak picking' 25345 1 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 25345 _Software.ID 2 _Software.Name SPARKY _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Goddard, T.D. and Kneller G.D.' . https://www.cgl.ucsf.edu/home/sparky/ 25345 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'peak picking' 25345 2 visulaization 25345 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 25345 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _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 25345 _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 INOVA . 600 . . . 25345 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 25345 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25345 1 2 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25345 1 3 '3D HN(CA)CO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25345 1 4 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25345 1 5 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25345 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 25345 _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 . . . . . . . . . 25345 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 25345 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . . . . . 25345 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 25345 _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-15N HSQC' . . . 25345 1 2 '3D HNCO' . . . 25345 1 3 '3D HN(CA)CO' . . . 25345 1 4 '3D HNCACB' . . . 25345 1 5 '3D CBCA(CO)NH' . . . 25345 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $COMPASS . . 25345 1 2 $SPARKY . . 25345 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 SER C C 13 174.980 0.000 . 1 . . . . 473 SER CO . 25345 1 2 . 1 1 1 1 SER CB C 13 63.662 0.000 . 1 . . . . 473 SER CB . 25345 1 3 . 1 1 2 2 GLY H H 1 8.411 0.003 . 1 . . . . 474 GLY HN . 25345 1 4 . 1 1 2 2 GLY C C 13 174.022 0.020 . 1 . . . . 474 GLY CO . 25345 1 5 . 1 1 2 2 GLY CA C 13 45.416 0.047 . 1 . . . . 474 GLY CA . 25345 1 6 . 1 1 2 2 GLY N N 15 110.668 0.041 . 1 . . . . 474 GLY N . 25345 1 7 . 1 1 3 3 VAL H H 1 7.884 0.000 . 1 . . . . 475 VAL HN . 25345 1 8 . 1 1 3 3 VAL C C 13 175.614 0.011 . 1 . . . . 475 VAL CO . 25345 1 9 . 1 1 3 3 VAL CA C 13 62.069 0.028 . 1 . . . . 475 VAL CA . 25345 1 10 . 1 1 3 3 VAL CB C 13 33.109 0.001 . 1 . . . . 475 VAL CB . 25345 1 11 . 1 1 3 3 VAL N N 15 118.720 0.021 . 1 . . . . 475 VAL N . 25345 1 12 . 1 1 4 4 ASP H H 1 8.391 0.002 . 1 . . . . 476 ASP HN . 25345 1 13 . 1 1 4 4 ASP C C 13 176.178 0.000 . 1 . . . . 476 ASP CO . 25345 1 14 . 1 1 4 4 ASP CA C 13 54.266 0.002 . 1 . . . . 476 ASP CA . 25345 1 15 . 1 1 4 4 ASP CB C 13 41.434 0.032 . 1 . . . . 476 ASP CB . 25345 1 16 . 1 1 4 4 ASP N N 15 123.897 0.020 . 1 . . . . 476 ASP N . 25345 1 17 . 1 1 5 5 LEU H H 1 8.343 0.002 . 1 . . . . 477 LEU HN . 25345 1 18 . 1 1 5 5 LEU C C 13 178.163 0.005 . 1 . . . . 477 LEU CO . 25345 1 19 . 1 1 5 5 LEU CA C 13 55.386 0.010 . 1 . . . . 477 LEU CA . 25345 1 20 . 1 1 5 5 LEU CB C 13 42.224 0.079 . 1 . . . . 477 LEU CB . 25345 1 21 . 1 1 5 5 LEU N N 15 123.700 0.016 . 1 . . . . 477 LEU N . 25345 1 22 . 1 1 6 6 GLY H H 1 8.542 0.002 . 1 . . . . 478 GLY HN . 25345 1 23 . 1 1 6 6 GLY C C 13 174.792 0.014 . 1 . . . . 478 GLY CO . 25345 1 24 . 1 1 6 6 GLY CA C 13 45.782 0.047 . 1 . . . . 478 GLY CA . 25345 1 25 . 1 1 6 6 GLY N N 15 109.232 0.028 . 1 . . . . 478 GLY N . 25345 1 26 . 1 1 7 7 THR H H 1 7.973 0.002 . 1 . . . . 479 THR HN . 25345 1 27 . 1 1 7 7 THR C C 13 174.907 0.025 . 1 . . . . 479 THR CO . 25345 1 28 . 1 1 7 7 THR CA C 13 62.061 0.011 . 1 . . . . 479 THR CA . 25345 1 29 . 1 1 7 7 THR CB C 13 69.597 0.050 . 1 . . . . 479 THR CB . 25345 1 30 . 1 1 7 7 THR N N 15 112.737 0.014 . 1 . . . . 479 THR N . 25345 1 31 . 1 1 8 8 GLU H H 1 8.523 0.002 . 1 . . . . 480 GLU HN . 25345 1 32 . 1 1 8 8 GLU C C 13 176.194 0.006 . 1 . . . . 480 GLU CO . 25345 1 33 . 1 1 8 8 GLU CA C 13 57.161 0.005 . 1 . . . . 480 GLU CA . 25345 1 34 . 1 1 8 8 GLU CB C 13 30.127 0.006 . 1 . . . . 480 GLU CB . 25345 1 35 . 1 1 8 8 GLU N N 15 122.705 0.005 . 1 . . . . 480 GLU N . 25345 1 36 . 1 1 9 9 ASN H H 1 8.365 0.003 . 1 . . . . 481 ASN HN . 25345 1 37 . 1 1 9 9 ASN C C 13 174.877 0.006 . 1 . . . . 481 ASN CO . 25345 1 38 . 1 1 9 9 ASN CA C 13 53.403 0.009 . 1 . . . . 481 ASN CA . 25345 1 39 . 1 1 9 9 ASN CB C 13 38.919 0.044 . 1 . . . . 481 ASN CB . 25345 1 40 . 1 1 9 9 ASN N N 15 119.013 0.018 . 1 . . . . 481 ASN N . 25345 1 41 . 1 1 10 10 LEU H H 1 7.995 0.003 . 1 . . . . 482 LEU HN . 25345 1 42 . 1 1 10 10 LEU C C 13 176.760 0.007 . 1 . . . . 482 LEU CO . 25345 1 43 . 1 1 10 10 LEU CA C 13 55.371 0.009 . 1 . . . . 482 LEU CA . 25345 1 44 . 1 1 10 10 LEU CB C 13 42.466 0.015 . 1 . . . . 482 LEU CB . 25345 1 45 . 1 1 10 10 LEU N N 15 121.981 0.009 . 1 . . . . 482 LEU N . 25345 1 46 . 1 1 11 11 TYR H H 1 7.955 0.001 . 1 . . . . 483 TYR HN . 25345 1 47 . 1 1 11 11 TYR C C 13 175.236 0.002 . 1 . . . . 483 TYR CO . 25345 1 48 . 1 1 11 11 TYR CA C 13 57.650 0.048 . 1 . . . . 483 TYR CA . 25345 1 49 . 1 1 11 11 TYR CB C 13 38.823 0.058 . 1 . . . . 483 TYR CB . 25345 1 50 . 1 1 11 11 TYR N N 15 119.488 0.009 . 1 . . . . 483 TYR N . 25345 1 51 . 1 1 12 12 PHE H H 1 7.970 0.001 . 1 . . . . 484 PHE HN . 25345 1 52 . 1 1 12 12 PHE C C 13 174.500 0.004 . 1 . . . . 484 PHE CO . 25345 1 53 . 1 1 12 12 PHE CA C 13 57.406 0.040 . 1 . . . . 484 PHE CA . 25345 1 54 . 1 1 12 12 PHE CB C 13 39.678 0.005 . 1 . . . . 484 PHE CB . 25345 1 55 . 1 1 12 12 PHE N N 15 121.236 0.041 . 1 . . . . 484 PHE N . 25345 1 56 . 1 1 13 13 GLN H H 1 7.739 0.001 . 1 . . . . 485 GLN HN . 25345 1 57 . 1 1 13 13 GLN C C 13 180.225 0.000 . 1 . . . . 485 GLN CO . 25345 1 58 . 1 1 13 13 GLN CA C 13 57.446 0.000 . 1 . . . . 485 GLN CA . 25345 1 59 . 1 1 13 13 GLN CB C 13 30.700 0.000 . 1 . . . . 485 GLN CB . 25345 1 60 . 1 1 13 13 GLN N N 15 126.037 0.009 . 1 . . . . 485 GLN N . 25345 1 61 . 1 1 15 15 GLN C C 13 177.726 0.000 . 1 . . . . 487 GLN CO . 25345 1 62 . 1 1 15 15 GLN CA C 13 57.877 0.000 . 1 . . . . 487 GLN CA . 25345 1 63 . 1 1 15 15 GLN CB C 13 28.504 0.000 . 1 . . . . 487 GLN CB . 25345 1 64 . 1 1 16 16 LEU H H 1 8.278 0.004 . 1 . . . . 488 LEU HN . 25345 1 65 . 1 1 16 16 LEU C C 13 178.167 0.000 . 1 . . . . 488 LEU CO . 25345 1 66 . 1 1 16 16 LEU CA C 13 57.913 0.036 . 1 . . . . 488 LEU CA . 25345 1 67 . 1 1 16 16 LEU CB C 13 41.756 0.216 . 1 . . . . 488 LEU CB . 25345 1 68 . 1 1 16 16 LEU N N 15 122.283 0.053 . 1 . . . . 488 LEU N . 25345 1 69 . 1 1 17 17 SER H H 1 8.443 0.002 . 1 . . . . 489 SER HN . 25345 1 70 . 1 1 17 17 SER CA C 13 62.461 0.000 . 1 . . . . 489 SER CA . 25345 1 71 . 1 1 17 17 SER N N 15 114.293 0.010 . 1 . . . . 489 SER N . 25345 1 72 . 1 1 18 18 LYS CA C 13 59.642 0.000 . 1 . . . . 490 LYS CA . 25345 1 73 . 1 1 19 19 LYS H H 1 7.579 0.010 . 1 . . . . 491 LYS HN . 25345 1 74 . 1 1 19 19 LYS C C 13 179.038 0.002 . 1 . . . . 491 LYS CO . 25345 1 75 . 1 1 19 19 LYS CB C 13 32.731 0.000 . 1 . . . . 491 LYS CB . 25345 1 76 . 1 1 19 19 LYS N N 15 119.711 0.000 . 1 . . . . 491 LYS N . 25345 1 77 . 1 1 20 20 LEU H H 1 7.787 0.012 . 1 . . . . 492 LEU HN . 25345 1 78 . 1 1 20 20 LEU C C 13 178.270 0.035 . 1 . . . . 492 LEU CO . 25345 1 79 . 1 1 20 20 LEU N N 15 119.000 0.000 . 1 . . . . 492 LEU N . 25345 1 80 . 1 1 21 21 ILE H H 1 7.767 0.011 . 1 . . . . 493 ILE HN . 25345 1 81 . 1 1 21 21 ILE C C 13 179.212 0.000 . 1 . . . . 493 ILE CO . 25345 1 82 . 1 1 21 21 ILE N N 15 119.000 0.000 . 1 . . . . 493 ILE N . 25345 1 83 . 1 1 22 22 TYR C C 13 177.579 0.000 . 1 . . . . 494 TYR CO . 25345 1 84 . 1 1 22 22 TYR CA C 13 62.391 0.000 . 1 . . . . 494 TYR CA . 25345 1 85 . 1 1 22 22 TYR CB C 13 37.865 0.000 . 1 . . . . 494 TYR CB . 25345 1 86 . 1 1 23 23 CYS H H 1 8.532 0.004 . 1 . . . . 495 CYS HN . 25345 1 87 . 1 1 23 23 CYS C C 13 177.408 0.000 . 1 . . . . 495 CYS CO . 25345 1 88 . 1 1 23 23 CYS CA C 13 64.189 0.036 . 1 . . . . 495 CYS CA . 25345 1 89 . 1 1 23 23 CYS CB C 13 27.040 0.053 . 1 . . . . 495 CYS CB . 25345 1 90 . 1 1 23 23 CYS N N 15 117.148 0.022 . 1 . . . . 495 CYS N . 25345 1 91 . 1 1 24 24 ALA H H 1 8.583 0.004 . 1 . . . . 496 ALA HN . 25345 1 92 . 1 1 24 24 ALA C C 13 177.220 0.000 . 1 . . . . 496 ALA CO . 25345 1 93 . 1 1 24 24 ALA CA C 13 55.380 0.030 . 1 . . . . 496 ALA CA . 25345 1 94 . 1 1 24 24 ALA CB C 13 17.605 0.086 . 1 . . . . 496 ALA CB . 25345 1 95 . 1 1 24 24 ALA N N 15 121.006 0.008 . 1 . . . . 496 ALA N . 25345 1 96 . 1 1 25 25 PHE H H 1 8.379 0.008 . 1 . . . . 497 PHE HN . 25345 1 97 . 1 1 25 25 PHE C C 13 176.644 0.095 . 1 . . . . 497 PHE CO . 25345 1 98 . 1 1 25 25 PHE CA C 13 62.048 0.063 . 1 . . . . 497 PHE CA . 25345 1 99 . 1 1 25 25 PHE N N 15 118.967 0.052 . 1 . . . . 497 PHE N . 25345 1 100 . 1 1 26 26 ARG H H 1 7.763 0.005 . 1 . . . . 498 ARG HN . 25345 1 101 . 1 1 26 26 ARG C C 13 177.614 0.039 . 1 . . . . 498 ARG CO . 25345 1 102 . 1 1 26 26 ARG CA C 13 57.764 0.055 . 1 . . . . 498 ARG CA . 25345 1 103 . 1 1 26 26 ARG CB C 13 29.724 0.051 . 1 . . . . 498 ARG CB . 25345 1 104 . 1 1 26 26 ARG N N 15 114.495 0.011 . 1 . . . . 498 ARG N . 25345 1 105 . 1 1 27 27 VAL H H 1 7.175 0.005 . 1 . . . . 499 VAL HN . 25345 1 106 . 1 1 27 27 VAL C C 13 176.460 0.000 . 1 . . . . 499 VAL CO . 25345 1 107 . 1 1 27 27 VAL CA C 13 65.439 0.000 . 1 . . . . 499 VAL CA . 25345 1 108 . 1 1 27 27 VAL CB C 13 31.196 0.000 . 1 . . . . 499 VAL CB . 25345 1 109 . 1 1 27 27 VAL N N 15 118.392 0.045 . 1 . . . . 499 VAL N . 25345 1 110 . 1 1 28 28 PHE C C 13 175.934 0.000 . 1 . . . . 500 PHE CO . 25345 1 111 . 1 1 28 28 PHE CA C 13 57.412 0.000 . 1 . . . . 500 PHE CA . 25345 1 112 . 1 1 28 28 PHE CB C 13 39.257 0.000 . 1 . . . . 500 PHE CB . 25345 1 113 . 1 1 29 29 ASP H H 1 7.667 0.004 . 1 . . . . 501 ASP HN . 25345 1 114 . 1 1 29 29 ASP C C 13 177.428 0.029 . 1 . . . . 501 ASP CO . 25345 1 115 . 1 1 29 29 ASP CA C 13 52.038 0.054 . 1 . . . . 501 ASP CA . 25345 1 116 . 1 1 29 29 ASP CB C 13 38.638 0.057 . 1 . . . . 501 ASP CB . 25345 1 117 . 1 1 29 29 ASP N N 15 117.008 0.009 . 1 . . . . 501 ASP N . 25345 1 118 . 1 1 30 30 VAL H H 1 7.359 0.008 . 1 . . . . 502 VAL HN . 25345 1 119 . 1 1 30 30 VAL C C 13 177.456 0.000 . 1 . . . . 502 VAL CO . 25345 1 120 . 1 1 30 30 VAL CA C 13 65.824 0.024 . 1 . . . . 502 VAL CA . 25345 1 121 . 1 1 30 30 VAL CB C 13 32.401 0.005 . 1 . . . . 502 VAL CB . 25345 1 122 . 1 1 30 30 VAL N N 15 122.687 0.008 . 1 . . . . 502 VAL N . 25345 1 123 . 1 1 31 31 ASP H H 1 7.907 0.003 . 1 . . . . 503 ASP HN . 25345 1 124 . 1 1 31 31 ASP C C 13 176.666 0.023 . 1 . . . . 503 ASP CO . 25345 1 125 . 1 1 31 31 ASP CA C 13 52.915 0.034 . 1 . . . . 503 ASP CA . 25345 1 126 . 1 1 31 31 ASP CB C 13 39.591 0.030 . 1 . . . . 503 ASP CB . 25345 1 127 . 1 1 31 31 ASP N N 15 115.464 0.009 . 1 . . . . 503 ASP N . 25345 1 128 . 1 1 32 32 ASN H H 1 8.015 0.003 . 1 . . . . 504 ASN HN . 25345 1 129 . 1 1 32 32 ASN C C 13 174.841 0.009 . 1 . . . . 504 ASN CO . 25345 1 130 . 1 1 32 32 ASN CA C 13 54.406 0.002 . 1 . . . . 504 ASN CA . 25345 1 131 . 1 1 32 32 ASN CB C 13 38.228 0.079 . 1 . . . . 504 ASN CB . 25345 1 132 . 1 1 32 32 ASN N N 15 115.834 0.028 . 1 . . . . 504 ASN N . 25345 1 133 . 1 1 33 33 ASP H H 1 8.445 0.002 . 1 . . . . 505 ASP HN . 25345 1 134 . 1 1 33 33 ASP C C 13 177.952 0.005 . 1 . . . . 505 ASP CO . 25345 1 135 . 1 1 33 33 ASP CA C 13 53.506 0.034 . 1 . . . . 505 ASP CA . 25345 1 136 . 1 1 33 33 ASP CB C 13 40.713 0.003 . 1 . . . . 505 ASP CB . 25345 1 137 . 1 1 33 33 ASP N N 15 118.654 0.029 . 1 . . . . 505 ASP N . 25345 1 138 . 1 1 34 34 GLY H H 1 10.737 0.007 . 1 . . . . 506 GLY HN . 25345 1 139 . 1 1 34 34 GLY C C 13 173.596 0.020 . 1 . . . . 506 GLY CO . 25345 1 140 . 1 1 34 34 GLY CA C 13 45.547 0.033 . 1 . . . . 506 GLY CA . 25345 1 141 . 1 1 34 34 GLY N N 15 113.506 0.044 . 1 . . . . 506 GLY N . 25345 1 142 . 1 1 35 35 GLU H H 1 8.006 0.002 . 1 . . . . 507 GLU HN . 25345 1 143 . 1 1 35 35 GLU C C 13 174.681 0.001 . 1 . . . . 507 GLU CO . 25345 1 144 . 1 1 35 35 GLU CA C 13 54.370 0.003 . 1 . . . . 507 GLU CA . 25345 1 145 . 1 1 35 35 GLU CB C 13 33.532 0.026 . 1 . . . . 507 GLU CB . 25345 1 146 . 1 1 35 35 GLU N N 15 117.922 0.070 . 1 . . . . 507 GLU N . 25345 1 147 . 1 1 36 36 ILE H H 1 9.809 0.007 . 1 . . . . 508 ILE HN . 25345 1 148 . 1 1 36 36 ILE C C 13 176.663 0.011 . 1 . . . . 508 ILE CO . 25345 1 149 . 1 1 36 36 ILE CA C 13 60.709 0.016 . 1 . . . . 508 ILE CA . 25345 1 150 . 1 1 36 36 ILE CB C 13 39.040 0.032 . 1 . . . . 508 ILE CB . 25345 1 151 . 1 1 36 36 ILE N N 15 127.186 0.024 . 1 . . . . 508 ILE N . 25345 1 152 . 1 1 37 37 THR H H 1 9.147 0.008 . 1 . . . . 509 THR HN . 25345 1 153 . 1 1 37 37 THR C C 13 176.046 0.024 . 1 . . . . 509 THR CO . 25345 1 154 . 1 1 37 37 THR CA C 13 60.261 0.057 . 1 . . . . 509 THR CA . 25345 1 155 . 1 1 37 37 THR CB C 13 72.070 0.044 . 1 . . . . 509 THR CB . 25345 1 156 . 1 1 37 37 THR N N 15 118.761 0.034 . 1 . . . . 509 THR N . 25345 1 157 . 1 1 38 38 THR H H 1 9.247 0.005 . 1 . . . . 510 THR HN . 25345 1 158 . 1 1 38 38 THR C C 13 176.568 0.018 . 1 . . . . 510 THR CO . 25345 1 159 . 1 1 38 38 THR CA C 13 66.655 0.151 . 1 . . . . 510 THR CA . 25345 1 160 . 1 1 38 38 THR CB C 13 68.447 0.081 . 1 . . . . 510 THR CB . 25345 1 161 . 1 1 38 38 THR N N 15 114.416 0.081 . 1 . . . . 510 THR N . 25345 1 162 . 1 1 39 39 ALA H H 1 8.034 0.007 . 1 . . . . 511 ALA HN . 25345 1 163 . 1 1 39 39 ALA C C 13 180.682 0.004 . 1 . . . . 511 ALA CO . 25345 1 164 . 1 1 39 39 ALA CA C 13 55.694 0.017 . 1 . . . . 511 ALA CA . 25345 1 165 . 1 1 39 39 ALA CB C 13 18.601 0.031 . 1 . . . . 511 ALA CB . 25345 1 166 . 1 1 39 39 ALA N N 15 122.045 0.017 . 1 . . . . 511 ALA N . 25345 1 167 . 1 1 40 40 GLU H H 1 7.703 0.010 . 1 . . . . 512 GLU HN . 25345 1 168 . 1 1 40 40 GLU C C 13 179.282 0.019 . 1 . . . . 512 GLU CO . 25345 1 169 . 1 1 40 40 GLU CA C 13 59.660 0.084 . 1 . . . . 512 GLU CA . 25345 1 170 . 1 1 40 40 GLU CB C 13 29.790 0.113 . 1 . . . . 512 GLU CB . 25345 1 171 . 1 1 40 40 GLU N N 15 119.471 0.045 . 1 . . . . 512 GLU N . 25345 1 172 . 1 1 41 41 LEU H H 1 8.508 0.005 . 1 . . . . 513 LEU HN . 25345 1 173 . 1 1 41 41 LEU C C 13 178.462 0.015 . 1 . . . . 513 LEU CO . 25345 1 174 . 1 1 41 41 LEU CA C 13 57.682 0.068 . 1 . . . . 513 LEU CA . 25345 1 175 . 1 1 41 41 LEU CB C 13 42.152 0.012 . 1 . . . . 513 LEU CB . 25345 1 176 . 1 1 41 41 LEU N N 15 118.998 0.022 . 1 . . . . 513 LEU N . 25345 1 177 . 1 1 42 42 ALA H H 1 8.816 0.003 . 1 . . . . 514 ALA HN . 25345 1 178 . 1 1 42 42 ALA C C 13 178.635 0.000 . 1 . . . . 514 ALA CO . 25345 1 179 . 1 1 42 42 ALA CA C 13 55.466 0.030 . 1 . . . . 514 ALA CA . 25345 1 180 . 1 1 42 42 ALA CB C 13 18.051 0.015 . 1 . . . . 514 ALA CB . 25345 1 181 . 1 1 42 42 ALA N N 15 119.987 0.032 . 1 . . . . 514 ALA N . 25345 1 182 . 1 1 43 43 HIS H H 1 7.907 0.007 . 1 . . . . 515 HIS HN . 25345 1 183 . 1 1 43 43 HIS CA C 13 60.067 0.024 . 1 . . . . 515 HIS CA . 25345 1 184 . 1 1 43 43 HIS CB C 13 30.718 0.037 . 1 . . . . 515 HIS CB . 25345 1 185 . 1 1 43 43 HIS N N 15 115.861 0.028 . 1 . . . . 515 HIS N . 25345 1 186 . 1 1 44 44 ILE H H 1 7.551 0.008 . 1 . . . . 516 ILE HN . 25345 1 187 . 1 1 44 44 ILE C C 13 178.165 0.000 . 1 . . . . 516 ILE CO . 25345 1 188 . 1 1 44 44 ILE CA C 13 62.112 0.036 . 1 . . . . 516 ILE CA . 25345 1 189 . 1 1 44 44 ILE CB C 13 37.514 0.000 . 1 . . . . 516 ILE CB . 25345 1 190 . 1 1 44 44 ILE N N 15 117.001 0.003 . 1 . . . . 516 ILE N . 25345 1 191 . 1 1 45 45 LEU H H 1 8.294 0.001 . 1 . . . . 517 LEU HN . 25345 1 192 . 1 1 45 45 LEU C C 13 178.706 0.011 . 1 . . . . 517 LEU CO . 25345 1 193 . 1 1 45 45 LEU CA C 13 57.480 0.045 . 1 . . . . 517 LEU CA . 25345 1 194 . 1 1 45 45 LEU CB C 13 42.427 0.064 . 1 . . . . 517 LEU CB . 25345 1 195 . 1 1 45 45 LEU N N 15 117.814 0.017 . 1 . . . . 517 LEU N . 25345 1 196 . 1 1 46 46 TYR H H 1 7.893 0.005 . 1 . . . . 518 TYR HN . 25345 1 197 . 1 1 46 46 TYR C C 13 176.018 0.013 . 1 . . . . 518 TYR CO . 25345 1 198 . 1 1 46 46 TYR CA C 13 57.582 0.036 . 1 . . . . 518 TYR CA . 25345 1 199 . 1 1 46 46 TYR CB C 13 38.276 0.001 . 1 . . . . 518 TYR CB . 25345 1 200 . 1 1 46 46 TYR N N 15 114.028 0.018 . 1 . . . . 518 TYR N . 25345 1 201 . 1 1 47 47 ASN H H 1 7.720 0.003 . 1 . . . . 519 ASN HN . 25345 1 202 . 1 1 47 47 ASN C C 13 176.368 0.007 . 1 . . . . 519 ASN CO . 25345 1 203 . 1 1 47 47 ASN CA C 13 54.185 0.059 . 1 . . . . 519 ASN CA . 25345 1 204 . 1 1 47 47 ASN CB C 13 38.715 0.020 . 1 . . . . 519 ASN CB . 25345 1 205 . 1 1 47 47 ASN N N 15 118.113 0.035 . 1 . . . . 519 ASN N . 25345 1 206 . 1 1 48 48 GLY H H 1 8.523 0.003 . 1 . . . . 520 GLY HN . 25345 1 207 . 1 1 48 48 GLY C C 13 174.479 0.000 . 1 . . . . 520 GLY CO . 25345 1 208 . 1 1 48 48 GLY CA C 13 46.249 0.009 . 1 . . . . 520 GLY CA . 25345 1 209 . 1 1 48 48 GLY N N 15 109.060 0.070 . 1 . . . . 520 GLY N . 25345 1 210 . 1 1 49 49 ASN H H 1 8.188 0.003 . 1 . . . . 521 ASN HN . 25345 1 211 . 1 1 49 49 ASN C C 13 175.537 0.000 . 1 . . . . 521 ASN CO . 25345 1 212 . 1 1 49 49 ASN CA C 13 53.688 0.196 . 1 . . . . 521 ASN CA . 25345 1 213 . 1 1 49 49 ASN CB C 13 38.748 0.053 . 1 . . . . 521 ASN CB . 25345 1 214 . 1 1 49 49 ASN N N 15 118.028 0.045 . 1 . . . . 521 ASN N . 25345 1 215 . 1 1 50 50 LYS H H 1 8.056 0.008 . 1 . . . . 522 LYS HN . 25345 1 216 . 1 1 50 50 LYS C C 13 176.472 0.001 . 1 . . . . 522 LYS CO . 25345 1 217 . 1 1 50 50 LYS CA C 13 56.696 0.064 . 1 . . . . 522 LYS CA . 25345 1 218 . 1 1 50 50 LYS CB C 13 32.546 0.025 . 1 . . . . 522 LYS CB . 25345 1 219 . 1 1 50 50 LYS N N 15 119.073 0.098 . 1 . . . . 522 LYS N . 25345 1 220 . 1 1 51 51 LYS H H 1 8.211 0.001 . 1 . . . . 523 LYS HN . 25345 1 221 . 1 1 51 51 LYS C C 13 177.090 0.001 . 1 . . . . 523 LYS CO . 25345 1 222 . 1 1 51 51 LYS CA C 13 56.743 0.017 . 1 . . . . 523 LYS CA . 25345 1 223 . 1 1 51 51 LYS CB C 13 32.502 0.018 . 1 . . . . 523 LYS CB . 25345 1 224 . 1 1 51 51 LYS N N 15 120.355 0.013 . 1 . . . . 523 LYS N . 25345 1 225 . 1 1 52 52 GLY H H 1 8.343 0.003 . 1 . . . . 524 GLY HN . 25345 1 226 . 1 1 52 52 GLY C C 13 173.470 0.005 . 1 . . . . 524 GLY CO . 25345 1 227 . 1 1 52 52 GLY CA C 13 45.293 0.001 . 1 . . . . 524 GLY CA . 25345 1 228 . 1 1 52 52 GLY N N 15 109.808 0.015 . 1 . . . . 524 GLY N . 25345 1 229 . 1 1 53 53 ASN H H 1 8.199 0.003 . 1 . . . . 525 ASN HN . 25345 1 230 . 1 1 53 53 ASN C C 13 174.561 0.005 . 1 . . . . 525 ASN CO . 25345 1 231 . 1 1 53 53 ASN CA C 13 52.964 0.007 . 1 . . . . 525 ASN CA . 25345 1 232 . 1 1 53 53 ASN CB C 13 39.630 0.104 . 1 . . . . 525 ASN CB . 25345 1 233 . 1 1 53 53 ASN N N 15 118.452 0.008 . 1 . . . . 525 ASN N . 25345 1 234 . 1 1 54 54 ILE H H 1 8.132 0.001 . 1 . . . . 526 ILE HN . 25345 1 235 . 1 1 54 54 ILE C C 13 176.503 0.017 . 1 . . . . 526 ILE CO . 25345 1 236 . 1 1 54 54 ILE CA C 13 60.600 0.003 . 1 . . . . 526 ILE CA . 25345 1 237 . 1 1 54 54 ILE CB C 13 38.809 0.006 . 1 . . . . 526 ILE CB . 25345 1 238 . 1 1 54 54 ILE N N 15 120.669 0.009 . 1 . . . . 526 ILE N . 25345 1 239 . 1 1 55 55 THR H H 1 9.045 0.003 . 1 . . . . 527 THR HN . 25345 1 240 . 1 1 55 55 THR C C 13 175.728 0.000 . 1 . . . . 527 THR CO . 25345 1 241 . 1 1 55 55 THR CA C 13 60.622 0.009 . 1 . . . . 527 THR CA . 25345 1 242 . 1 1 55 55 THR CB C 13 72.000 0.082 . 1 . . . . 527 THR CB . 25345 1 243 . 1 1 55 55 THR N N 15 118.182 0.005 . 1 . . . . 527 THR N . 25345 1 244 . 1 1 56 56 GLN H H 1 8.912 0.008 . 1 . . . . 528 GLN HN . 25345 1 245 . 1 1 56 56 GLN C C 13 177.916 0.013 . 1 . . . . 528 GLN CO . 25345 1 246 . 1 1 56 56 GLN N N 15 120.922 0.057 . 1 . . . . 528 GLN N . 25345 1 247 . 1 1 57 57 ARG H H 1 8.043 0.002 . 1 . . . . 529 ARG HN . 25345 1 248 . 1 1 57 57 ARG C C 13 178.916 0.009 . 1 . . . . 529 ARG CO . 25345 1 249 . 1 1 57 57 ARG CA C 13 59.294 0.000 . 1 . . . . 529 ARG CA . 25345 1 250 . 1 1 57 57 ARG CB C 13 29.946 0.000 . 1 . . . . 529 ARG CB . 25345 1 251 . 1 1 57 57 ARG N N 15 118.630 0.012 . 1 . . . . 529 ARG N . 25345 1 252 . 1 1 58 58 ASP H H 1 7.432 0.003 . 1 . . . . 530 ASP HN . 25345 1 253 . 1 1 58 58 ASP C C 13 178.379 0.000 . 1 . . . . 530 ASP CO . 25345 1 254 . 1 1 58 58 ASP CA C 13 57.264 0.039 . 1 . . . . 530 ASP CA . 25345 1 255 . 1 1 58 58 ASP CB C 13 40.525 0.006 . 1 . . . . 530 ASP CB . 25345 1 256 . 1 1 58 58 ASP N N 15 120.504 0.016 . 1 . . . . 530 ASP N . 25345 1 257 . 1 1 59 59 VAL H H 1 7.868 0.004 . 1 . . . . 531 VAL HN . 25345 1 258 . 1 1 59 59 VAL C C 13 178.143 0.000 . 1 . . . . 531 VAL CO . 25345 1 259 . 1 1 59 59 VAL CA C 13 67.331 0.052 . 1 . . . . 531 VAL CA . 25345 1 260 . 1 1 59 59 VAL CB C 13 31.545 0.003 . 1 . . . . 531 VAL CB . 25345 1 261 . 1 1 59 59 VAL N N 15 120.837 0.010 . 1 . . . . 531 VAL N . 25345 1 262 . 1 1 60 60 ASN H H 1 8.620 0.003 . 1 . . . . 532 ASN HN . 25345 1 263 . 1 1 60 60 ASN C C 13 178.464 0.018 . 1 . . . . 532 ASN CO . 25345 1 264 . 1 1 60 60 ASN CA C 13 55.947 0.044 . 1 . . . . 532 ASN CA . 25345 1 265 . 1 1 60 60 ASN CB C 13 37.629 0.025 . 1 . . . . 532 ASN CB . 25345 1 266 . 1 1 60 60 ASN N N 15 118.659 0.016 . 1 . . . . 532 ASN N . 25345 1 267 . 1 1 61 61 ARG H H 1 7.863 0.002 . 1 . . . . 533 ARG HN . 25345 1 268 . 1 1 61 61 ARG C C 13 179.279 0.027 . 1 . . . . 533 ARG CO . 25345 1 269 . 1 1 61 61 ARG CA C 13 59.841 0.074 . 1 . . . . 533 ARG CA . 25345 1 270 . 1 1 61 61 ARG CB C 13 30.252 0.023 . 1 . . . . 533 ARG CB . 25345 1 271 . 1 1 61 61 ARG N N 15 121.387 0.008 . 1 . . . . 533 ARG N . 25345 1 272 . 1 1 62 62 VAL H H 1 7.880 0.004 . 1 . . . . 534 VAL HN . 25345 1 273 . 1 1 62 62 VAL C C 13 177.643 0.015 . 1 . . . . 534 VAL CO . 25345 1 274 . 1 1 62 62 VAL CA C 13 66.784 0.010 . 1 . . . . 534 VAL CA . 25345 1 275 . 1 1 62 62 VAL CB C 13 31.117 0.043 . 1 . . . . 534 VAL CB . 25345 1 276 . 1 1 62 62 VAL N N 15 120.501 0.022 . 1 . . . . 534 VAL N . 25345 1 277 . 1 1 63 63 LYS H H 1 8.550 0.003 . 1 . . . . 535 LYS HN . 25345 1 278 . 1 1 63 63 LYS C C 13 179.260 0.011 . 1 . . . . 535 LYS CO . 25345 1 279 . 1 1 63 63 LYS CA C 13 60.534 0.061 . 1 . . . . 535 LYS CA . 25345 1 280 . 1 1 63 63 LYS CB C 13 32.444 0.040 . 1 . . . . 535 LYS CB . 25345 1 281 . 1 1 63 63 LYS N N 15 119.651 0.016 . 1 . . . . 535 LYS N . 25345 1 282 . 1 1 64 64 ARG H H 1 7.611 0.003 . 1 . . . . 536 ARG HN . 25345 1 283 . 1 1 64 64 ARG C C 13 178.426 0.009 . 1 . . . . 536 ARG CO . 25345 1 284 . 1 1 64 64 ARG CA C 13 59.011 0.012 . 1 . . . . 536 ARG CA . 25345 1 285 . 1 1 64 64 ARG CB C 13 30.017 0.008 . 1 . . . . 536 ARG CB . 25345 1 286 . 1 1 64 64 ARG N N 15 117.650 0.015 . 1 . . . . 536 ARG N . 25345 1 287 . 1 1 65 65 MET H H 1 7.801 0.001 . 1 . . . . 537 MET HN . 25345 1 288 . 1 1 65 65 MET C C 13 178.284 0.029 . 1 . . . . 537 MET CO . 25345 1 289 . 1 1 65 65 MET CA C 13 59.020 0.003 . 1 . . . . 537 MET CA . 25345 1 290 . 1 1 65 65 MET CB C 13 34.209 0.055 . 1 . . . . 537 MET CB . 25345 1 291 . 1 1 65 65 MET N N 15 118.797 0.037 . 1 . . . . 537 MET N . 25345 1 292 . 1 1 66 66 ILE H H 1 7.828 0.011 . 1 . . . . 538 ILE HN . 25345 1 293 . 1 1 66 66 ILE C C 13 176.950 0.016 . 1 . . . . 538 ILE CO . 25345 1 294 . 1 1 66 66 ILE CA C 13 63.846 0.077 . 1 . . . . 538 ILE CA . 25345 1 295 . 1 1 66 66 ILE CB C 13 38.717 0.032 . 1 . . . . 538 ILE CB . 25345 1 296 . 1 1 66 66 ILE N N 15 112.478 0.021 . 1 . . . . 538 ILE N . 25345 1 297 . 1 1 67 67 ARG H H 1 7.498 0.005 . 1 . . . . 539 ARG HN . 25345 1 298 . 1 1 67 67 ARG C C 13 177.881 0.014 . 1 . . . . 539 ARG CO . 25345 1 299 . 1 1 67 67 ARG CA C 13 59.638 0.039 . 1 . . . . 539 ARG CA . 25345 1 300 . 1 1 67 67 ARG CB C 13 30.295 0.099 . 1 . . . . 539 ARG CB . 25345 1 301 . 1 1 67 67 ARG N N 15 120.003 0.024 . 1 . . . . 539 ARG N . 25345 1 302 . 1 1 68 68 ASP H H 1 7.915 0.003 . 1 . . . . 540 ASP HN . 25345 1 303 . 1 1 68 68 ASP C C 13 177.070 0.000 . 1 . . . . 540 ASP CO . 25345 1 304 . 1 1 68 68 ASP CA C 13 56.522 0.040 . 1 . . . . 540 ASP CA . 25345 1 305 . 1 1 68 68 ASP CB C 13 41.052 0.004 . 1 . . . . 540 ASP CB . 25345 1 306 . 1 1 68 68 ASP N N 15 114.426 0.071 . 1 . . . . 540 ASP N . 25345 1 307 . 1 1 69 69 VAL H H 1 7.384 0.004 . 1 . . . . 541 VAL HN . 25345 1 308 . 1 1 69 69 VAL C C 13 175.509 0.000 . 1 . . . . 541 VAL CO . 25345 1 309 . 1 1 69 69 VAL CA C 13 61.273 0.099 . 1 . . . . 541 VAL CA . 25345 1 310 . 1 1 69 69 VAL CB C 13 33.112 0.008 . 1 . . . . 541 VAL CB . 25345 1 311 . 1 1 69 69 VAL N N 15 111.309 0.029 . 1 . . . . 541 VAL N . 25345 1 312 . 1 1 70 70 ASP H H 1 7.618 0.007 . 1 . . . . 542 ASP HN . 25345 1 313 . 1 1 70 70 ASP C C 13 177.031 0.005 . 1 . . . . 542 ASP CO . 25345 1 314 . 1 1 70 70 ASP CA C 13 53.308 0.013 . 1 . . . . 542 ASP CA . 25345 1 315 . 1 1 70 70 ASP CB C 13 40.180 0.010 . 1 . . . . 542 ASP CB . 25345 1 316 . 1 1 70 70 ASP N N 15 121.671 0.010 . 1 . . . . 542 ASP N . 25345 1 317 . 1 1 71 71 LYS H H 1 8.127 0.004 . 1 . . . . 543 LYS HN . 25345 1 318 . 1 1 71 71 LYS C C 13 177.389 0.005 . 1 . . . . 543 LYS CO . 25345 1 319 . 1 1 71 71 LYS CA C 13 57.745 0.046 . 1 . . . . 543 LYS CA . 25345 1 320 . 1 1 71 71 LYS CB C 13 32.819 0.003 . 1 . . . . 543 LYS CB . 25345 1 321 . 1 1 71 71 LYS N N 15 125.832 0.023 . 1 . . . . 543 LYS N . 25345 1 322 . 1 1 72 72 ASN H H 1 7.986 0.006 . 1 . . . . 544 ASN HN . 25345 1 323 . 1 1 72 72 ASN C C 13 175.136 0.003 . 1 . . . . 544 ASN CO . 25345 1 324 . 1 1 72 72 ASN CA C 13 51.630 0.001 . 1 . . . . 544 ASN CA . 25345 1 325 . 1 1 72 72 ASN CB C 13 37.054 0.004 . 1 . . . . 544 ASN CB . 25345 1 326 . 1 1 72 72 ASN N N 15 113.893 0.049 . 1 . . . . 544 ASN N . 25345 1 327 . 1 1 73 73 ASN H H 1 7.869 0.003 . 1 . . . . 545 ASN HN . 25345 1 328 . 1 1 73 73 ASN C C 13 174.339 0.001 . 1 . . . . 545 ASN CO . 25345 1 329 . 1 1 73 73 ASN CA C 13 54.892 0.016 . 1 . . . . 545 ASN CA . 25345 1 330 . 1 1 73 73 ASN CB C 13 37.855 0.018 . 1 . . . . 545 ASN CB . 25345 1 331 . 1 1 73 73 ASN N N 15 115.041 0.044 . 1 . . . . 545 ASN N . 25345 1 332 . 1 1 74 74 ASP H H 1 8.290 0.002 . 1 . . . . 546 ASP HN . 25345 1 333 . 1 1 74 74 ASP C C 13 178.053 0.005 . 1 . . . . 546 ASP CO . 25345 1 334 . 1 1 74 74 ASP CA C 13 53.034 0.050 . 1 . . . . 546 ASP CA . 25345 1 335 . 1 1 74 74 ASP CB C 13 41.145 0.008 . 1 . . . . 546 ASP CB . 25345 1 336 . 1 1 74 74 ASP N N 15 117.195 0.009 . 1 . . . . 546 ASP N . 25345 1 337 . 1 1 75 75 GLY H H 1 10.603 0.007 . 1 . . . . 547 GLY HN . 25345 1 338 . 1 1 75 75 GLY C C 13 173.150 0.000 . 1 . . . . 547 GLY CO . 25345 1 339 . 1 1 75 75 GLY CA C 13 46.017 0.009 . 1 . . . . 547 GLY CA . 25345 1 340 . 1 1 75 75 GLY N N 15 113.524 0.033 . 1 . . . . 547 GLY N . 25345 1 341 . 1 1 76 76 LYS H H 1 8.036 0.002 . 1 . . . . 548 LYS HN . 25345 1 342 . 1 1 76 76 LYS C C 13 175.225 0.000 . 1 . . . . 548 LYS CO . 25345 1 343 . 1 1 76 76 LYS CA C 13 53.962 0.014 . 1 . . . . 548 LYS CA . 25345 1 344 . 1 1 76 76 LYS CB C 13 36.275 0.004 . 1 . . . . 548 LYS CB . 25345 1 345 . 1 1 76 76 LYS N N 15 118.822 0.005 . 1 . . . . 548 LYS N . 25345 1 346 . 1 1 77 77 ILE H H 1 9.321 0.003 . 1 . . . . 549 ILE HN . 25345 1 347 . 1 1 77 77 ILE C C 13 175.761 0.005 . 1 . . . . 549 ILE CO . 25345 1 348 . 1 1 77 77 ILE CA C 13 58.844 0.032 . 1 . . . . 549 ILE CA . 25345 1 349 . 1 1 77 77 ILE CB C 13 39.322 0.068 . 1 . . . . 549 ILE CB . 25345 1 350 . 1 1 77 77 ILE N N 15 124.105 0.012 . 1 . . . . 549 ILE N . 25345 1 351 . 1 1 78 78 ASP H H 1 8.780 0.003 . 1 . . . . 550 ASP HN . 25345 1 352 . 1 1 78 78 ASP C C 13 176.260 0.011 . 1 . . . . 550 ASP CO . 25345 1 353 . 1 1 78 78 ASP CA C 13 52.377 0.026 . 1 . . . . 550 ASP CA . 25345 1 354 . 1 1 78 78 ASP CB C 13 41.693 0.040 . 1 . . . . 550 ASP CB . 25345 1 355 . 1 1 78 78 ASP N N 15 127.901 0.015 . 1 . . . . 550 ASP N . 25345 1 356 . 1 1 79 79 PHE H H 1 8.844 0.004 . 1 . . . . 551 PHE HN . 25345 1 357 . 1 1 79 79 PHE C C 13 177.686 0.045 . 1 . . . . 551 PHE CO . 25345 1 358 . 1 1 79 79 PHE CA C 13 61.974 0.033 . 1 . . . . 551 PHE CA . 25345 1 359 . 1 1 79 79 PHE CB C 13 39.150 0.004 . 1 . . . . 551 PHE CB . 25345 1 360 . 1 1 79 79 PHE N N 15 118.207 0.026 . 1 . . . . 551 PHE N . 25345 1 361 . 1 1 80 80 HIS H H 1 8.179 0.010 . 1 . . . . 552 HIS HN . 25345 1 362 . 1 1 80 80 HIS C C 13 178.232 0.009 . 1 . . . . 552 HIS CO . 25345 1 363 . 1 1 80 80 HIS CA C 13 59.776 0.003 . 1 . . . . 552 HIS CA . 25345 1 364 . 1 1 80 80 HIS CB C 13 29.276 0.000 . 1 . . . . 552 HIS CB . 25345 1 365 . 1 1 80 80 HIS N N 15 120.816 0.037 . 1 . . . . 552 HIS N . 25345 1 366 . 1 1 81 81 GLU H H 1 8.949 0.004 . 1 . . . . 553 GLU HN . 25345 1 367 . 1 1 81 81 GLU C C 13 179.791 0.007 . 1 . . . . 553 GLU CO . 25345 1 368 . 1 1 81 81 GLU CA C 13 58.861 0.004 . 1 . . . . 553 GLU CA . 25345 1 369 . 1 1 81 81 GLU CB C 13 29.798 0.000 . 1 . . . . 553 GLU CB . 25345 1 370 . 1 1 81 81 GLU N N 15 120.777 0.057 . 1 . . . . 553 GLU N . 25345 1 371 . 1 1 82 82 PHE H H 1 9.123 0.004 . 1 . . . . 554 PHE HN . 25345 1 372 . 1 1 82 82 PHE C C 13 176.384 0.000 . 1 . . . . 554 PHE CO . 25345 1 373 . 1 1 82 82 PHE CA C 13 61.358 0.035 . 1 . . . . 554 PHE CA . 25345 1 374 . 1 1 82 82 PHE CB C 13 40.618 0.051 . 1 . . . . 554 PHE CB . 25345 1 375 . 1 1 82 82 PHE N N 15 121.459 0.059 . 1 . . . . 554 PHE N . 25345 1 376 . 1 1 83 83 SER H H 1 8.332 0.002 . 1 . . . . 555 SER HN . 25345 1 377 . 1 1 83 83 SER CA C 13 62.433 0.063 . 1 . . . . 555 SER CA . 25345 1 378 . 1 1 83 83 SER N N 15 114.307 0.011 . 1 . . . . 555 SER N . 25345 1 379 . 1 1 84 84 GLU H H 1 7.724 0.000 . 1 . . . . 556 GLU HN . 25345 1 380 . 1 1 84 84 GLU C C 13 179.285 0.000 . 1 . . . . 556 GLU CO . 25345 1 381 . 1 1 84 84 GLU CA C 13 59.001 0.000 . 1 . . . . 556 GLU CA . 25345 1 382 . 1 1 84 84 GLU CB C 13 29.402 0.000 . 1 . . . . 556 GLU CB . 25345 1 383 . 1 1 84 84 GLU N N 15 119.484 0.000 . 1 . . . . 556 GLU N . 25345 1 384 . 1 1 85 85 MET H H 1 7.780 0.003 . 1 . . . . 557 MET HN . 25345 1 385 . 1 1 85 85 MET C C 13 177.508 0.000 . 1 . . . . 557 MET CO . 25345 1 386 . 1 1 85 85 MET CA C 13 58.398 0.096 . 1 . . . . 557 MET CA . 25345 1 387 . 1 1 85 85 MET CB C 13 32.995 0.031 . 1 . . . . 557 MET CB . 25345 1 388 . 1 1 85 85 MET N N 15 119.662 0.019 . 1 . . . . 557 MET N . 25345 1 389 . 1 1 86 86 MET H H 1 7.343 0.004 . 1 . . . . 558 MET HN . 25345 1 390 . 1 1 86 86 MET C C 13 175.742 0.000 . 1 . . . . 558 MET CO . 25345 1 391 . 1 1 86 86 MET CA C 13 55.513 0.084 . 1 . . . . 558 MET CA . 25345 1 392 . 1 1 86 86 MET CB C 13 32.234 0.075 . 1 . . . . 558 MET CB . 25345 1 393 . 1 1 86 86 MET N N 15 116.188 0.032 . 1 . . . . 558 MET N . 25345 1 394 . 1 1 87 87 LYS H H 1 7.086 0.004 . 1 . . . . 559 LYS HN . 25345 1 395 . 1 1 87 87 LYS C C 13 176.510 0.047 . 1 . . . . 559 LYS CO . 25345 1 396 . 1 1 87 87 LYS CA C 13 56.184 0.057 . 1 . . . . 559 LYS CA . 25345 1 397 . 1 1 87 87 LYS CB C 13 32.992 0.045 . 1 . . . . 559 LYS CB . 25345 1 398 . 1 1 87 87 LYS N N 15 115.533 0.033 . 1 . . . . 559 LYS N . 25345 1 399 . 1 1 88 88 LEU H H 1 7.372 0.004 . 1 . . . . 560 LEU HN . 25345 1 400 . 1 1 88 88 LEU C C 13 176.611 0.000 . 1 . . . . 560 LEU CO . 25345 1 401 . 1 1 88 88 LEU CA C 13 55.393 0.048 . 1 . . . . 560 LEU CA . 25345 1 402 . 1 1 88 88 LEU CB C 13 42.442 0.023 . 1 . . . . 560 LEU CB . 25345 1 403 . 1 1 88 88 LEU N N 15 120.515 0.007 . 1 . . . . 560 LEU N . 25345 1 404 . 1 1 89 89 LYS H H 1 8.168 0.003 . 1 . . . . 561 LYS HN . 25345 1 405 . 1 1 89 89 LYS C C 13 175.218 0.002 . 1 . . . . 561 LYS CO . 25345 1 406 . 1 1 89 89 LYS CA C 13 56.174 0.100 . 1 . . . . 561 LYS CA . 25345 1 407 . 1 1 89 89 LYS CB C 13 33.057 0.011 . 1 . . . . 561 LYS CB . 25345 1 408 . 1 1 89 89 LYS N N 15 121.837 0.009 . 1 . . . . 561 LYS N . 25345 1 409 . 1 1 90 90 PHE H H 1 7.552 0.001 . 1 . . . . 562 PHE HN . 25345 1 410 . 1 1 90 90 PHE C C 13 179.958 0.000 . 1 . . . . 562 PHE CO . 25345 1 411 . 1 1 90 90 PHE CA C 13 58.691 0.000 . 1 . . . . 562 PHE CA . 25345 1 412 . 1 1 90 90 PHE CB C 13 40.410 0.000 . 1 . . . . 562 PHE CB . 25345 1 413 . 1 1 90 90 PHE N N 15 125.619 0.007 . 1 . . . . 562 PHE N . 25345 1 stop_ save_