data_27038 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 27038 _Entry.Title ; Alanine chemical shifts of the C-terminal dimerization domain (residues 511-624) of HtpG, the Hsp90 from Escherichia coli. Northeast Structural Genomics Consortium Target ER697C. ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2017-02-24 _Entry.Accession_date 2017-02-24 _Entry.Last_release_date 2017-02-27 _Entry.Original_release_date 2017-02-27 _Entry.Origination author _Entry.NMR_STAR_version 3.1.2.6 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 Theresa Ramelot . A. . . 27038 2 Kari Pederson . . . . 27038 3 Huang Wang . . . . 27038 4 Melissa Maglaqui . . . . 27038 5 Lei Mao . . . . 27038 6 Rong Xiao . A. . . 27038 7 Thomas Acton . B. . . 27038 8 John Everett . K. . . 27038 9 James Prestegard . H. . . 27038 10 Gaetano Montelione . T. . . 27038 11 Michael Kennedy . A. . . 27038 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID 1 PSI:Biology 'Northeast Structural Genomics Consortium' . 27038 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'Northeast Structural Genomics Consortium' . 27038 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 27038 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 36 27038 '15N chemical shifts' 12 27038 '1H chemical shifts' 60 27038 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2017-06-30 2017-02-24 update BMRB 'update entry citation' 27038 1 . . 2017-06-30 2017-02-24 original author 'original release' 27038 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 27037 'N-terminal domain (residues 1-215) of HtpG' 27038 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 27038 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 28653216 _Citation.Full_citation . _Citation.Title ; NMR characterization of HtpG, the E. coli Hsp90, using sparse labeling with (13)C-methyl alanine ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biomol. NMR' _Citation.Journal_name_full 'Journal of biomolecular NMR' _Citation.Journal_volume 68 _Citation.Journal_issue 3 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1573-5001 _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 225 _Citation.Page_last 236 _Citation.Year 2017 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Kari Pederson K. . . . 27038 1 2 Gordon Chalmers G. R. . . 27038 1 3 Qi Gao Q. . . . 27038 1 4 Daniel Elnatan D. . . . 27038 1 5 Theresa Ramelot T. A. . . 27038 1 6 Li-Chung Ma L. C. . . 27038 1 7 Gaetano Montelione G. T. . . 27038 1 8 Michael Kennedy M. A. . . 27038 1 9 David Agard D. A. . . 27038 1 10 James Prestegard J. H. . . 27038 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID Hsp90 27038 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 27038 _Assembly.ID 1 _Assembly.Name CTD _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 CTD 1 $CTD A . yes native no no . . . 27038 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_CTD _Entity.Sf_category entity _Entity.Sf_framecode CTD _Entity.Entry_ID 27038 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name CTD _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 ; MFIDRVKALLGERVKDVRLT HRLTDTPAIVSTDADEMSTQ MAKLFAAAGQKVPEVKYIFE LNPDHVLVKRAADTEDEAKF SEWVELLLDQALLAERGTLE DPNLFIRRMNQLLVS ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq 'The second F is residues 511 of the full length HtpG' _Entity.Polymer_author_seq_details ; 10 N-terminal residues not included: MGHHHHHHSH ; _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 115 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID Hsp90 27038 1 chaperone 27038 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 0 MET . 27038 1 2 511 PHE . 27038 1 3 512 ILE . 27038 1 4 513 ASP . 27038 1 5 514 ARG . 27038 1 6 515 VAL . 27038 1 7 516 LYS . 27038 1 8 517 ALA . 27038 1 9 518 LEU . 27038 1 10 519 LEU . 27038 1 11 520 GLY . 27038 1 12 521 GLU . 27038 1 13 522 ARG . 27038 1 14 523 VAL . 27038 1 15 524 LYS . 27038 1 16 525 ASP . 27038 1 17 526 VAL . 27038 1 18 527 ARG . 27038 1 19 528 LEU . 27038 1 20 529 THR . 27038 1 21 530 HIS . 27038 1 22 531 ARG . 27038 1 23 532 LEU . 27038 1 24 533 THR . 27038 1 25 534 ASP . 27038 1 26 535 THR . 27038 1 27 536 PRO . 27038 1 28 537 ALA . 27038 1 29 538 ILE . 27038 1 30 539 VAL . 27038 1 31 540 SER . 27038 1 32 541 THR . 27038 1 33 542 ASP . 27038 1 34 543 ALA . 27038 1 35 544 ASP . 27038 1 36 545 GLU . 27038 1 37 546 MET . 27038 1 38 547 SER . 27038 1 39 548 THR . 27038 1 40 549 GLN . 27038 1 41 550 MET . 27038 1 42 551 ALA . 27038 1 43 552 LYS . 27038 1 44 553 LEU . 27038 1 45 554 PHE . 27038 1 46 555 ALA . 27038 1 47 556 ALA . 27038 1 48 557 ALA . 27038 1 49 558 GLY . 27038 1 50 559 GLN . 27038 1 51 560 LYS . 27038 1 52 561 VAL . 27038 1 53 562 PRO . 27038 1 54 563 GLU . 27038 1 55 564 VAL . 27038 1 56 565 LYS . 27038 1 57 566 TYR . 27038 1 58 567 ILE . 27038 1 59 568 PHE . 27038 1 60 569 GLU . 27038 1 61 570 LEU . 27038 1 62 571 ASN . 27038 1 63 572 PRO . 27038 1 64 573 ASP . 27038 1 65 574 HIS . 27038 1 66 575 VAL . 27038 1 67 576 LEU . 27038 1 68 577 VAL . 27038 1 69 578 LYS . 27038 1 70 579 ARG . 27038 1 71 580 ALA . 27038 1 72 581 ALA . 27038 1 73 582 ASP . 27038 1 74 583 THR . 27038 1 75 584 GLU . 27038 1 76 585 ASP . 27038 1 77 586 GLU . 27038 1 78 587 ALA . 27038 1 79 588 LYS . 27038 1 80 589 PHE . 27038 1 81 590 SER . 27038 1 82 591 GLU . 27038 1 83 592 TRP . 27038 1 84 593 VAL . 27038 1 85 594 GLU . 27038 1 86 595 LEU . 27038 1 87 596 LEU . 27038 1 88 597 LEU . 27038 1 89 598 ASP . 27038 1 90 599 GLN . 27038 1 91 600 ALA . 27038 1 92 601 LEU . 27038 1 93 602 LEU . 27038 1 94 603 ALA . 27038 1 95 604 GLU . 27038 1 96 605 ARG . 27038 1 97 606 GLY . 27038 1 98 607 THR . 27038 1 99 608 LEU . 27038 1 100 609 GLU . 27038 1 101 610 ASP . 27038 1 102 611 PRO . 27038 1 103 612 ASN . 27038 1 104 613 LEU . 27038 1 105 614 PHE . 27038 1 106 615 ILE . 27038 1 107 616 ARG . 27038 1 108 617 ARG . 27038 1 109 618 MET . 27038 1 110 619 ASN . 27038 1 111 620 GLN . 27038 1 112 621 LEU . 27038 1 113 622 LEU . 27038 1 114 623 VAL . 27038 1 115 624 SER . 27038 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 . MET 1 1 27038 1 . PHE 2 2 27038 1 . ILE 3 3 27038 1 . ASP 4 4 27038 1 . ARG 5 5 27038 1 . VAL 6 6 27038 1 . LYS 7 7 27038 1 . ALA 8 8 27038 1 . LEU 9 9 27038 1 . LEU 10 10 27038 1 . GLY 11 11 27038 1 . GLU 12 12 27038 1 . ARG 13 13 27038 1 . VAL 14 14 27038 1 . LYS 15 15 27038 1 . ASP 16 16 27038 1 . VAL 17 17 27038 1 . ARG 18 18 27038 1 . LEU 19 19 27038 1 . THR 20 20 27038 1 . HIS 21 21 27038 1 . ARG 22 22 27038 1 . LEU 23 23 27038 1 . THR 24 24 27038 1 . ASP 25 25 27038 1 . THR 26 26 27038 1 . PRO 27 27 27038 1 . ALA 28 28 27038 1 . ILE 29 29 27038 1 . VAL 30 30 27038 1 . SER 31 31 27038 1 . THR 32 32 27038 1 . ASP 33 33 27038 1 . ALA 34 34 27038 1 . ASP 35 35 27038 1 . GLU 36 36 27038 1 . MET 37 37 27038 1 . SER 38 38 27038 1 . THR 39 39 27038 1 . GLN 40 40 27038 1 . MET 41 41 27038 1 . ALA 42 42 27038 1 . LYS 43 43 27038 1 . LEU 44 44 27038 1 . PHE 45 45 27038 1 . ALA 46 46 27038 1 . ALA 47 47 27038 1 . ALA 48 48 27038 1 . GLY 49 49 27038 1 . GLN 50 50 27038 1 . LYS 51 51 27038 1 . VAL 52 52 27038 1 . PRO 53 53 27038 1 . GLU 54 54 27038 1 . VAL 55 55 27038 1 . LYS 56 56 27038 1 . TYR 57 57 27038 1 . ILE 58 58 27038 1 . PHE 59 59 27038 1 . GLU 60 60 27038 1 . LEU 61 61 27038 1 . ASN 62 62 27038 1 . PRO 63 63 27038 1 . ASP 64 64 27038 1 . HIS 65 65 27038 1 . VAL 66 66 27038 1 . LEU 67 67 27038 1 . VAL 68 68 27038 1 . LYS 69 69 27038 1 . ARG 70 70 27038 1 . ALA 71 71 27038 1 . ALA 72 72 27038 1 . ASP 73 73 27038 1 . THR 74 74 27038 1 . GLU 75 75 27038 1 . ASP 76 76 27038 1 . GLU 77 77 27038 1 . ALA 78 78 27038 1 . LYS 79 79 27038 1 . PHE 80 80 27038 1 . SER 81 81 27038 1 . GLU 82 82 27038 1 . TRP 83 83 27038 1 . VAL 84 84 27038 1 . GLU 85 85 27038 1 . LEU 86 86 27038 1 . LEU 87 87 27038 1 . LEU 88 88 27038 1 . ASP 89 89 27038 1 . GLN 90 90 27038 1 . ALA 91 91 27038 1 . LEU 92 92 27038 1 . LEU 93 93 27038 1 . ALA 94 94 27038 1 . GLU 95 95 27038 1 . ARG 96 96 27038 1 . GLY 97 97 27038 1 . THR 98 98 27038 1 . LEU 99 99 27038 1 . GLU 100 100 27038 1 . ASP 101 101 27038 1 . PRO 102 102 27038 1 . ASN 103 103 27038 1 . LEU 104 104 27038 1 . PHE 105 105 27038 1 . ILE 106 106 27038 1 . ARG 107 107 27038 1 . ARG 108 108 27038 1 . MET 109 109 27038 1 . ASN 110 110 27038 1 . GLN 111 111 27038 1 . LEU 112 112 27038 1 . LEU 113 113 27038 1 . VAL 114 114 27038 1 . SER 115 115 27038 1 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 27038 _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 $CTD . 562 organism . 'Escherichia coli' 'E. coli' . . Bacteria . Escherichia coli . . . . . . . . . . . HtpG . 27038 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 27038 _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 $CTD . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli 'BL21(DE3) + Magic' . . . . . pET15_NESG . . . 27038 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 27038 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details 'NC sample' _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 CTD '[U-100% 13C; U-100% 15N]' . . 1 $CTD . . 0.56 . . mM . . . . 27038 1 2 TRIS 'natural abundance' . . . . . . 10 . . mM . . . . 27038 1 3 'sodium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 27038 1 4 'sodium azide' 'natural abundance' . . . . . . 0.02 . . % . . . . 27038 1 5 DTT 'natural abundance' . . . . . . 10 . . mM . . . . 27038 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 27038 _Sample_condition_list.ID 1 _Sample_condition_list.Details 'sample conditions 1' loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0.1 0.01 M 27038 1 pH 7.5 .1 pH 27038 1 pressure 1 . atm 27038 1 temperature 308 1 K 27038 1 stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 27038 _Software.ID 1 _Software.Name NMRPipe _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 27038 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 27038 1 stop_ save_ save_PINE _Software.Sf_category software _Software.Sf_framecode PINE _Software.Entry_ID 27038 _Software.ID 2 _Software.Name PINE _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bahrami, Markley, Assadi, and Eghbalnia' . . 27038 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 27038 2 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 27038 _Software.ID 3 _Software.Name SPARKY _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 27038 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'peak picking' 27038 3 stop_ save_ save_VNMR _Software.Sf_category software _Software.Sf_framecode VNMR _Software.Entry_ID 27038 _Software.ID 4 _Software.Name VNMR _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Varian . . 27038 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 27038 4 stop_ save_ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 27038 _Software.ID 5 _Software.Name TOPSPIN _Software.Version 2.1 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 27038 5 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 27038 5 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_600v _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_600v _NMR_spectrometer.Entry_ID 27038 _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_spectrometer_850 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_850 _NMR_spectrometer.Entry_ID 27038 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 850 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 27038 _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_600v Varian INOVA . 600 . . . 27038 1 2 spectrometer_850 Bruker Avance . 850 . . . 27038 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 27038 _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' yes . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_600v . . . . . . . . . . . . . . . . 27038 1 2 '2D 1H-15N HSQC NH2 only' yes . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_600v . . . . . . . . . . . . . . . . 27038 1 3 '2D 1H-13C HSQC CT aliphatic' yes . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_600v . . . . . . . . . . . . . . . . 27038 1 4 '2D 1H-13C HSQC CT aliphatic' yes . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_850 . . . . . . . . . . . . . . . . 27038 1 5 '3D 1H-15N NOESY' yes . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_850 . . . . . . . . . . . . . . . . 27038 1 6 '2D 1H-15N HSQC large SW' yes . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_600v . . . . . . . . . . . . . . . . 27038 1 7 '3D CBCA(CO)NH' yes . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_600v . . . . . . . . . . . . . . . . 27038 1 8 '3D HNCACB' yes . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_600v . . . . . . . . . . . . . . . . 27038 1 9 '3D HBHA(CO)NH' yes . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_600v . . . . . . . . . . . . . . . . 27038 1 10 '3D HNCO' yes . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_600v . . . . . . . . . . . . . . . . 27038 1 11 '3D HNCA' yes . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_600v . . . . . . . . . . . . . . . . 27038 1 12 '3D HN(CO)CA' yes . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_600v . . . . . . . . . . . . . . . . 27038 1 stop_ save_ save_2D_1H-15N_HSQC _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode 2D_1H-15N_HSQC _NMR_spec_expt.Entry_ID 27038 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name '2D 1H-15N HSQC' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $spectrometer_600v _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details 600v loop_ _NMR_experiment_file.Name _NMR_experiment_file.Type _NMR_experiment_file.Directory_path _NMR_experiment_file.Byte_order _NMR_experiment_file.Bytes_per_data_point _NMR_experiment_file.File_header_size _NMR_experiment_file.Record_header_size _NMR_experiment_file.Record_trailer_size _NMR_experiment_file.Compression_algorithm _NMR_experiment_file.Details _NMR_experiment_file.Entry_ID _NMR_experiment_file.NMR_spec_expt_ID ER697A_Nhsqc_hires_3_4_15_600v.fid 'NMR experiment directory' . . . . . . . . 27038 1 stop_ save_ save_2D_1H-13C_HSQC_CT_aliphatic _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode 2D_1H-13C_HSQC_CT_aliphatic _NMR_spec_expt.Entry_ID 27038 _NMR_spec_expt.ID 2 _NMR_spec_expt.Name '2D 1H-13C HSQC CT aliphatic' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $spectrometer_600v _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details 600v loop_ _NMR_experiment_file.Name _NMR_experiment_file.Type _NMR_experiment_file.Directory_path _NMR_experiment_file.Byte_order _NMR_experiment_file.Bytes_per_data_point _NMR_experiment_file.File_header_size _NMR_experiment_file.Record_header_size _NMR_experiment_file.Record_trailer_size _NMR_experiment_file.Compression_algorithm _NMR_experiment_file.Details _NMR_experiment_file.Entry_ID _NMR_experiment_file.NMR_spec_expt_ID ER697A_Chsqc_ct_4_13_15_600v.fid 'NMR experiment directory' . . . . . . . . 27038 2 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 27038 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . 27038 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 27038 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 27038 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 27038 _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' . . . 27038 1 3 '2D 1H-13C HSQC CT aliphatic' . . . 27038 1 5 '3D 1H-15N NOESY' . . . 27038 1 7 '3D CBCA(CO)NH' . . . 27038 1 8 '3D HNCACB' . . . 27038 1 9 '3D HBHA(CO)NH' . . . 27038 1 10 '3D HNCO' . . . 27038 1 11 '3D HNCA' . . . 27038 1 12 '3D HN(CO)CA' . . . 27038 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 3 $SPARKY . . 27038 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 8 8 ALA H H 1 8.05 0.02 . 1 . . . . 517 ALA H . 27038 1 2 . 1 1 8 8 ALA HA H 1 4.14 0.02 . 1 . . . . 517 ALA HA . 27038 1 3 . 1 1 8 8 ALA HB1 H 1 1.52 0.02 . 1 . . . . 517 ALA MB . 27038 1 4 . 1 1 8 8 ALA HB2 H 1 1.52 0.02 . 1 . . . . 517 ALA MB . 27038 1 5 . 1 1 8 8 ALA HB3 H 1 1.52 0.02 . 1 . . . . 517 ALA MB . 27038 1 6 . 1 1 8 8 ALA C C 13 179.4 0.2 . 1 . . . . 517 ALA C . 27038 1 7 . 1 1 8 8 ALA CA C 13 54.5 0.2 . 1 . . . . 517 ALA CA . 27038 1 8 . 1 1 8 8 ALA CB C 13 18.0 0.2 . 1 . . . . 517 ALA CB . 27038 1 9 . 1 1 8 8 ALA N N 15 120.6 0.2 . 1 . . . . 517 ALA N . 27038 1 10 . 1 1 28 28 ALA H H 1 6.95 0.02 . 1 . . . . 537 ALA H . 27038 1 11 . 1 1 28 28 ALA HA H 1 5.12 0.02 . 1 . . . . 537 ALA HA . 27038 1 12 . 1 1 28 28 ALA HB1 H 1 1.26 0.02 . 1 . . . . 537 ALA MB . 27038 1 13 . 1 1 28 28 ALA HB2 H 1 1.26 0.02 . 1 . . . . 537 ALA MB . 27038 1 14 . 1 1 28 28 ALA HB3 H 1 1.26 0.02 . 1 . . . . 537 ALA MB . 27038 1 15 . 1 1 28 28 ALA C C 13 175.3 0.2 . 1 . . . . 537 ALA C . 27038 1 16 . 1 1 28 28 ALA CA C 13 51.0 0.2 . 1 . . . . 537 ALA CA . 27038 1 17 . 1 1 28 28 ALA CB C 13 23.6 0.2 . 1 . . . . 537 ALA CB . 27038 1 18 . 1 1 28 28 ALA N N 15 116.9 0.2 . 1 . . . . 537 ALA N . 27038 1 19 . 1 1 34 34 ALA H H 1 8.28 0.02 . 1 . . . . 543 ALA H . 27038 1 20 . 1 1 34 34 ALA HA H 1 4.24 0.02 . 1 . . . . 543 ALA HA . 27038 1 21 . 1 1 34 34 ALA HB1 H 1 1.39 0.02 . 1 . . . . 543 ALA MB . 27038 1 22 . 1 1 34 34 ALA HB2 H 1 1.39 0.02 . 1 . . . . 543 ALA MB . 27038 1 23 . 1 1 34 34 ALA HB3 H 1 1.39 0.02 . 1 . . . . 543 ALA MB . 27038 1 24 . 1 1 34 34 ALA C C 13 177.8 0.2 . 1 . . . . 543 ALA C . 27038 1 25 . 1 1 34 34 ALA CA C 13 53.3 0.2 . 1 . . . . 543 ALA CA . 27038 1 26 . 1 1 34 34 ALA CB C 13 19.1 0.2 . 1 . . . . 543 ALA CB . 27038 1 27 . 1 1 34 34 ALA N N 15 124.9 0.2 . 1 . . . . 543 ALA N . 27038 1 28 . 1 1 42 42 ALA H H 1 8.08 0.02 . 1 . . . . 551 ALA H . 27038 1 29 . 1 1 42 42 ALA HA H 1 4.18 0.02 . 1 . . . . 551 ALA HA . 27038 1 30 . 1 1 42 42 ALA HB1 H 1 1.48 0.02 . 1 . . . . 551 ALA MB . 27038 1 31 . 1 1 42 42 ALA HB2 H 1 1.48 0.02 . 1 . . . . 551 ALA MB . 27038 1 32 . 1 1 42 42 ALA HB3 H 1 1.48 0.02 . 1 . . . . 551 ALA MB . 27038 1 33 . 1 1 42 42 ALA C C 13 179.5 0.2 . 1 . . . . 551 ALA C . 27038 1 34 . 1 1 42 42 ALA CA C 13 54.6 0.2 . 1 . . . . 551 ALA CA . 27038 1 35 . 1 1 42 42 ALA CB C 13 18.4 0.2 . 1 . . . . 551 ALA CB . 27038 1 36 . 1 1 42 42 ALA N N 15 122.2 0.2 . 1 . . . . 551 ALA N . 27038 1 37 . 1 1 46 46 ALA H H 1 8.02 0.02 . 1 . . . . 555 ALA H . 27038 1 38 . 1 1 46 46 ALA HA H 1 4.30 0.02 . 1 . . . . 555 ALA HA . 27038 1 39 . 1 1 46 46 ALA HB1 H 1 1.46 0.02 . 1 . . . . 555 ALA MB . 27038 1 40 . 1 1 46 46 ALA HB2 H 1 1.46 0.02 . 1 . . . . 555 ALA MB . 27038 1 41 . 1 1 46 46 ALA HB3 H 1 1.46 0.02 . 1 . . . . 555 ALA MB . 27038 1 42 . 1 1 46 46 ALA C C 13 179.3 0.2 . 1 . . . . 555 ALA C . 27038 1 43 . 1 1 46 46 ALA CA C 13 53.7 0.2 . 1 . . . . 555 ALA CA . 27038 1 44 . 1 1 46 46 ALA CB C 13 18.7 0.2 . 1 . . . . 555 ALA CB . 27038 1 45 . 1 1 46 46 ALA N N 15 123.0 0.2 . 1 . . . . 555 ALA N . 27038 1 46 . 1 1 47 47 ALA H H 1 8.00 0.02 . 1 . . . . 556 ALA H . 27038 1 47 . 1 1 47 47 ALA HA H 1 4.26 0.02 . 1 . . . . 556 ALA HA . 27038 1 48 . 1 1 47 47 ALA HB1 H 1 1.47 0.02 . 1 . . . . 556 ALA MB . 27038 1 49 . 1 1 47 47 ALA HB2 H 1 1.47 0.02 . 1 . . . . 556 ALA MB . 27038 1 50 . 1 1 47 47 ALA HB3 H 1 1.47 0.02 . 1 . . . . 556 ALA MB . 27038 1 51 . 1 1 47 47 ALA C C 13 178.0 0.2 . 1 . . . . 556 ALA C . 27038 1 52 . 1 1 47 47 ALA CA C 13 53.3 0.2 . 1 . . . . 556 ALA CA . 27038 1 53 . 1 1 47 47 ALA CB C 13 18.7 0.2 . 1 . . . . 556 ALA CB . 27038 1 54 . 1 1 47 47 ALA N N 15 122.1 0.2 . 1 . . . . 556 ALA N . 27038 1 55 . 1 1 48 48 ALA H H 1 7.84 0.02 . 1 . . . . 557 ALA H . 27038 1 56 . 1 1 48 48 ALA HA H 1 4.37 0.02 . 1 . . . . 557 ALA HA . 27038 1 57 . 1 1 48 48 ALA HB1 H 1 1.46 0.02 . 1 . . . . 557 ALA MB . 27038 1 58 . 1 1 48 48 ALA HB2 H 1 1.46 0.02 . 1 . . . . 557 ALA MB . 27038 1 59 . 1 1 48 48 ALA HB3 H 1 1.46 0.02 . 1 . . . . 557 ALA MB . 27038 1 60 . 1 1 48 48 ALA C C 13 178.2 0.2 . 1 . . . . 557 ALA C . 27038 1 61 . 1 1 48 48 ALA CA C 13 52.5 0.2 . 1 . . . . 557 ALA CA . 27038 1 62 . 1 1 48 48 ALA CB C 13 18.9 0.2 . 1 . . . . 557 ALA CB . 27038 1 63 . 1 1 48 48 ALA N N 15 120.8 0.2 . 1 . . . . 557 ALA N . 27038 1 64 . 1 1 71 71 ALA H H 1 7.27 0.02 . 1 . . . . 580 ALA H . 27038 1 65 . 1 1 71 71 ALA HA H 1 3.64 0.02 . 1 . . . . 580 ALA HA . 27038 1 66 . 1 1 71 71 ALA HB1 H 1 1.31 0.02 . 1 . . . . 580 ALA MB . 27038 1 67 . 1 1 71 71 ALA HB2 H 1 1.31 0.02 . 1 . . . . 580 ALA MB . 27038 1 68 . 1 1 71 71 ALA HB3 H 1 1.31 0.02 . 1 . . . . 580 ALA MB . 27038 1 69 . 1 1 71 71 ALA C C 13 178.8 0.2 . 1 . . . . 580 ALA C . 27038 1 70 . 1 1 71 71 ALA CA C 13 55.7 0.2 . 1 . . . . 580 ALA CA . 27038 1 71 . 1 1 71 71 ALA CB C 13 17.3 0.2 . 1 . . . . 580 ALA CB . 27038 1 72 . 1 1 71 71 ALA N N 15 122.1 0.2 . 1 . . . . 580 ALA N . 27038 1 73 . 1 1 72 72 ALA H H 1 8.20 0.02 . 1 . . . . 581 ALA H . 27038 1 74 . 1 1 72 72 ALA HA H 1 3.93 0.02 . 1 . . . . 581 ALA HA . 27038 1 75 . 1 1 72 72 ALA HB1 H 1 0.68 0.02 . 1 . . . . 581 ALA MB . 27038 1 76 . 1 1 72 72 ALA HB2 H 1 0.68 0.02 . 1 . . . . 581 ALA MB . 27038 1 77 . 1 1 72 72 ALA HB3 H 1 0.68 0.02 . 1 . . . . 581 ALA MB . 27038 1 78 . 1 1 72 72 ALA C C 13 179.2 0.2 . 1 . . . . 581 ALA C . 27038 1 79 . 1 1 72 72 ALA CA C 13 54.8 0.2 . 1 . . . . 581 ALA CA . 27038 1 80 . 1 1 72 72 ALA CB C 13 17.3 0.2 . 1 . . . . 581 ALA CB . 27038 1 81 . 1 1 72 72 ALA N N 15 117.8 0.2 . 1 . . . . 581 ALA N . 27038 1 82 . 1 1 78 78 ALA H H 1 8.26 0.02 . 1 . . . . 587 ALA H . 27038 1 83 . 1 1 78 78 ALA HA H 1 4.28 0.02 . 1 . . . . 587 ALA HA . 27038 1 84 . 1 1 78 78 ALA HB1 H 1 1.55 0.02 . 1 . . . . 587 ALA MB . 27038 1 85 . 1 1 78 78 ALA HB2 H 1 1.55 0.02 . 1 . . . . 587 ALA MB . 27038 1 86 . 1 1 78 78 ALA HB3 H 1 1.55 0.02 . 1 . . . . 587 ALA MB . 27038 1 87 . 1 1 78 78 ALA C C 13 180.7 0.2 . 1 . . . . 587 ALA C . 27038 1 88 . 1 1 78 78 ALA CA C 13 55.2 0.2 . 1 . . . . 587 ALA CA . 27038 1 89 . 1 1 78 78 ALA CB C 13 17.9 0.2 . 1 . . . . 587 ALA CB . 27038 1 90 . 1 1 78 78 ALA N N 15 123.1 0.2 . 1 . . . . 587 ALA N . 27038 1 91 . 1 1 91 91 ALA H H 1 7.73 0.02 . 1 . . . . 600 ALA H . 27038 1 92 . 1 1 91 91 ALA HA H 1 4.26 0.02 . 1 . . . . 600 ALA HA . 27038 1 93 . 1 1 91 91 ALA HB1 H 1 1.55 0.02 . 1 . . . . 600 ALA MB . 27038 1 94 . 1 1 91 91 ALA HB2 H 1 1.55 0.02 . 1 . . . . 600 ALA MB . 27038 1 95 . 1 1 91 91 ALA HB3 H 1 1.55 0.02 . 1 . . . . 600 ALA MB . 27038 1 96 . 1 1 91 91 ALA C C 13 181.0 0.2 . 1 . . . . 600 ALA C . 27038 1 97 . 1 1 91 91 ALA CA C 13 54.7 0.2 . 1 . . . . 600 ALA CA . 27038 1 98 . 1 1 91 91 ALA CB C 13 18.0 0.2 . 1 . . . . 600 ALA CB . 27038 1 99 . 1 1 91 91 ALA N N 15 122.3 0.2 . 1 . . . . 600 ALA N . 27038 1 100 . 1 1 94 94 ALA H H 1 8.04 0.02 . 1 . . . . 603 ALA H . 27038 1 101 . 1 1 94 94 ALA HA H 1 3.83 0.02 . 1 . . . . 603 ALA HA . 27038 1 102 . 1 1 94 94 ALA HB1 H 1 1.55 0.02 . 1 . . . . 603 ALA MB . 27038 1 103 . 1 1 94 94 ALA HB2 H 1 1.55 0.02 . 1 . . . . 603 ALA MB . 27038 1 104 . 1 1 94 94 ALA HB3 H 1 1.55 0.02 . 1 . . . . 603 ALA MB . 27038 1 105 . 1 1 94 94 ALA C C 13 179.1 0.2 . 1 . . . . 603 ALA C . 27038 1 106 . 1 1 94 94 ALA CA C 13 55.0 0.2 . 1 . . . . 603 ALA CA . 27038 1 107 . 1 1 94 94 ALA CB C 13 18.5 0.2 . 1 . . . . 603 ALA CB . 27038 1 108 . 1 1 94 94 ALA N N 15 119.4 0.2 . 1 . . . . 603 ALA N . 27038 1 stop_ save_