data_30899 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 30899 _Entry.Title ; Solution NMR structure of HDMX in complex with Zn and MCo-52-2 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2021-04-28 _Entry.Accession_date 2021-04-28 _Entry.Last_release_date 2021-05-03 _Entry.Original_release_date 2021-05-03 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype 'SOLUTION NMR' _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 L. Ramirez L. S. . . 30899 2 G. Theophall G. . . . 30899 3 D. Chaudhuri D. . . . 30899 4 J. Camarero J. C. . . 30899 5 A. Shekhtman A. . . . 30899 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID Cyclotide . 30899 'E3 Ligase' . 30899 LIGASE . 30899 'Zinc-binding protein' . 30899 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 30899 spectral_peak_list 4 30899 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 332 30899 '15N chemical shifts' 100 30899 '1H chemical shifts' 668 30899 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2022-04-26 . original BMRB . 30899 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 7MLA 'BMRB Entry Tracking System' 30899 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 30899 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID . _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Solution NMR structure of HDMX in complex with Zn and cyclotide 52-2 ; _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev . _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD 0353 _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 . _Citation.Page_last . _Citation.Year . _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 D. Chaudhuri D. . . . 30899 1 2 L. Ramirez L. S. . . 30899 1 3 G. Theophall G. . . . 30899 1 4 A. Shekhtman A. . . . 30899 1 5 J. Camarero J. C. . . 30899 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 30899 _Assembly.ID 1 _Assembly.Name 'Protein Mdm4, MCo-52-2' _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 unit_1 1 $entity_1 A A yes . . . . . . 30899 1 2 unit_2 2 $entity_2 B B yes . . . . . . 30899 1 3 unit_3 3 $entity_ZN C A no . . . . . . 30899 1 4 unit_4 3 $entity_ZN D A no . . . . . . 30899 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_asym_ID_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_asym_ID_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 disulfide single . 2 . 2 CYS 4 4 SG . 2 . 2 CYS 21 21 SG . . . . . . . . . . . . 30899 1 2 disulfide single . 2 . 2 CYS 11 11 SG . 2 . 2 CYS 23 23 SG . . . . . . . . . . . . 30899 1 3 disulfide single . 2 . 2 CYS 17 17 SG . 2 . 2 CYS 29 29 SG . . . . . . . . . . . . 30899 1 4 covalent single . 2 . 2 GLY 1 1 SG . 2 . 2 ASP 34 34 SG . . . . . . . . . . . . 30899 1 5 disulfide single . 1 . 1 CYS 17 17 SG . 3 . 3 ZN 1 1 ZN . . . . . . . . . . . . 30899 1 6 disulfide single . 1 . 1 CYS 20 20 SG . 3 . 3 ZN 1 1 ZN . . . . . . . . . . . . 30899 1 7 disulfide single . 1 . 1 CYS 40 40 SG . 3 . 3 ZN 1 1 ZN . . . . . . . . . . . . 30899 1 8 disulfide single . 1 . 1 CYS 43 43 SG . 3 . 3 ZN 1 1 ZN . . . . . . . . . . . . 30899 1 9 disulfide single . 1 . 1 HIS 31 31 SG . 4 . 3 ZN 1 1 ZN . . . . . . . . . . . . 30899 1 10 disulfide single . 1 . 1 HIS 36 36 SG . 4 . 3 ZN 1 1 ZN . . . . . . . . . . . . 30899 1 11 disulfide single . 1 . 1 CYS 54 54 SG . 4 . 3 ZN 1 1 ZN . . . . . . . . . . . . 30899 1 12 disulfide single . 1 . 1 CYS 57 57 SG . 4 . 3 ZN 1 1 ZN . . . . . . . . . . . . 30899 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 30899 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; GSHMYSGEDCQNLLKPCSLC EKRPRDGNIIHGRTGHLVTC FHCARRLKKAGASCPICKKE IQLVIKVFIA ; _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 no _Entity.Nstd_chirality . _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 70 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'other bound and free' _Entity.Src_method man _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 7797.298 _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 'Double minute 4 protein' common 30899 1 'Mdm2-like p53-binding protein' common 30899 1 'Protein Mdmx' common 30899 1 'p53-binding protein Mdm4' common 30899 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 1 421 GLY . 30899 1 2 422 SER . 30899 1 3 423 HIS . 30899 1 4 424 MET . 30899 1 5 425 TYR . 30899 1 6 426 SER . 30899 1 7 427 GLY . 30899 1 8 428 GLU . 30899 1 9 429 ASP . 30899 1 10 430 CYS . 30899 1 11 431 GLN . 30899 1 12 432 ASN . 30899 1 13 433 LEU . 30899 1 14 434 LEU . 30899 1 15 435 LYS . 30899 1 16 436 PRO . 30899 1 17 437 CYS . 30899 1 18 438 SER . 30899 1 19 439 LEU . 30899 1 20 440 CYS . 30899 1 21 441 GLU . 30899 1 22 442 LYS . 30899 1 23 443 ARG . 30899 1 24 444 PRO . 30899 1 25 445 ARG . 30899 1 26 446 ASP . 30899 1 27 447 GLY . 30899 1 28 448 ASN . 30899 1 29 449 ILE . 30899 1 30 450 ILE . 30899 1 31 451 HIS . 30899 1 32 452 GLY . 30899 1 33 453 ARG . 30899 1 34 454 THR . 30899 1 35 455 GLY . 30899 1 36 456 HIS . 30899 1 37 457 LEU . 30899 1 38 458 VAL . 30899 1 39 459 THR . 30899 1 40 460 CYS . 30899 1 41 461 PHE . 30899 1 42 462 HIS . 30899 1 43 463 CYS . 30899 1 44 464 ALA . 30899 1 45 465 ARG . 30899 1 46 466 ARG . 30899 1 47 467 LEU . 30899 1 48 468 LYS . 30899 1 49 469 LYS . 30899 1 50 470 ALA . 30899 1 51 471 GLY . 30899 1 52 472 ALA . 30899 1 53 473 SER . 30899 1 54 474 CYS . 30899 1 55 475 PRO . 30899 1 56 476 ILE . 30899 1 57 477 CYS . 30899 1 58 478 LYS . 30899 1 59 479 LYS . 30899 1 60 480 GLU . 30899 1 61 481 ILE . 30899 1 62 482 GLN . 30899 1 63 483 LEU . 30899 1 64 484 VAL . 30899 1 65 485 ILE . 30899 1 66 486 LYS . 30899 1 67 487 VAL . 30899 1 68 488 PHE . 30899 1 69 489 ILE . 30899 1 70 490 ALA . 30899 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . GLY 1 1 30899 1 . SER 2 2 30899 1 . HIS 3 3 30899 1 . MET 4 4 30899 1 . TYR 5 5 30899 1 . SER 6 6 30899 1 . GLY 7 7 30899 1 . GLU 8 8 30899 1 . ASP 9 9 30899 1 . CYS 10 10 30899 1 . GLN 11 11 30899 1 . ASN 12 12 30899 1 . LEU 13 13 30899 1 . LEU 14 14 30899 1 . LYS 15 15 30899 1 . PRO 16 16 30899 1 . CYS 17 17 30899 1 . SER 18 18 30899 1 . LEU 19 19 30899 1 . CYS 20 20 30899 1 . GLU 21 21 30899 1 . LYS 22 22 30899 1 . ARG 23 23 30899 1 . PRO 24 24 30899 1 . ARG 25 25 30899 1 . ASP 26 26 30899 1 . GLY 27 27 30899 1 . ASN 28 28 30899 1 . ILE 29 29 30899 1 . ILE 30 30 30899 1 . HIS 31 31 30899 1 . GLY 32 32 30899 1 . ARG 33 33 30899 1 . THR 34 34 30899 1 . GLY 35 35 30899 1 . HIS 36 36 30899 1 . LEU 37 37 30899 1 . VAL 38 38 30899 1 . THR 39 39 30899 1 . CYS 40 40 30899 1 . PHE 41 41 30899 1 . HIS 42 42 30899 1 . CYS 43 43 30899 1 . ALA 44 44 30899 1 . ARG 45 45 30899 1 . ARG 46 46 30899 1 . LEU 47 47 30899 1 . LYS 48 48 30899 1 . LYS 49 49 30899 1 . ALA 50 50 30899 1 . GLY 51 51 30899 1 . ALA 52 52 30899 1 . SER 53 53 30899 1 . CYS 54 54 30899 1 . PRO 55 55 30899 1 . ILE 56 56 30899 1 . CYS 57 57 30899 1 . LYS 58 58 30899 1 . LYS 59 59 30899 1 . GLU 60 60 30899 1 . ILE 61 61 30899 1 . GLN 62 62 30899 1 . LEU 63 63 30899 1 . VAL 64 64 30899 1 . ILE 65 65 30899 1 . LYS 66 66 30899 1 . VAL 67 67 30899 1 . PHE 68 68 30899 1 . ILE 69 69 30899 1 . ALA 70 70 30899 1 stop_ save_ save_entity_2 _Entity.Sf_category entity _Entity.Sf_framecode entity_2 _Entity.Entry_ID 30899 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name entity_2 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID B _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; GGVCPNLYLLCRRDSDCPGA CICRHDSYCGSGSD ; _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 no _Entity.Nstd_chirality . _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 34 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method syn _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 3598.041 _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 . GLY . 30899 2 2 . GLY . 30899 2 3 . VAL . 30899 2 4 . CYS . 30899 2 5 . PRO . 30899 2 6 . ASN . 30899 2 7 . LEU . 30899 2 8 . TYR . 30899 2 9 . LEU . 30899 2 10 . LEU . 30899 2 11 . CYS . 30899 2 12 . ARG . 30899 2 13 . ARG . 30899 2 14 . ASP . 30899 2 15 . SER . 30899 2 16 . ASP . 30899 2 17 . CYS . 30899 2 18 . PRO . 30899 2 19 . GLY . 30899 2 20 . ALA . 30899 2 21 . CYS . 30899 2 22 . ILE . 30899 2 23 . CYS . 30899 2 24 . ARG . 30899 2 25 . HIS . 30899 2 26 . ASP . 30899 2 27 . SER . 30899 2 28 . TYR . 30899 2 29 . CYS . 30899 2 30 . GLY . 30899 2 31 . SER . 30899 2 32 . GLY . 30899 2 33 . SER . 30899 2 34 . ASP . 30899 2 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . GLY 1 1 30899 2 . GLY 2 2 30899 2 . VAL 3 3 30899 2 . CYS 4 4 30899 2 . PRO 5 5 30899 2 . ASN 6 6 30899 2 . LEU 7 7 30899 2 . TYR 8 8 30899 2 . LEU 9 9 30899 2 . LEU 10 10 30899 2 . CYS 11 11 30899 2 . ARG 12 12 30899 2 . ARG 13 13 30899 2 . ASP 14 14 30899 2 . SER 15 15 30899 2 . ASP 16 16 30899 2 . CYS 17 17 30899 2 . PRO 18 18 30899 2 . GLY 19 19 30899 2 . ALA 20 20 30899 2 . CYS 21 21 30899 2 . ILE 22 22 30899 2 . CYS 23 23 30899 2 . ARG 24 24 30899 2 . HIS 25 25 30899 2 . ASP 26 26 30899 2 . SER 27 27 30899 2 . TYR 28 28 30899 2 . CYS 29 29 30899 2 . GLY 30 30 30899 2 . SER 31 31 30899 2 . GLY 32 32 30899 2 . SER 33 33 30899 2 . ASP 34 34 30899 2 stop_ save_ save_entity_ZN _Entity.Sf_category entity _Entity.Sf_framecode entity_ZN _Entity.Entry_ID 30899 _Entity.ID 3 _Entity.BMRB_code ZN _Entity.Name entity_ZN _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 ZN _Entity.Nonpolymer_comp_label $chem_comp_ZN _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 3 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 65.409 _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 'ZINC ION' BMRB 30899 3 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID 'ZINC ION' BMRB 30899 3 ZN 'Three letter code' 30899 3 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 ZN $chem_comp_ZN 30899 3 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 30899 _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 $entity_1 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . 'MDM4, MDMX' . 30899 1 2 2 $entity_2 . 32630 'no natural source' . 'synthetic construct' . . . . . synthetic construct . . . . . . . . . . . . . 30899 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 30899 _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 $entity_1 . 'recombinant technology' 'Escherichia coli' . . 562 Escherichia coli . . . . . . . . . . 30899 1 2 2 $entity_2 . 'chemical synthesis' . . . . . . . . . . . . . . . . 30899 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_ZN _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_ZN _Chem_comp.Entry_ID 30899 _Chem_comp.ID ZN _Chem_comp.Provenance PDB _Chem_comp.Name 'ZINC ION' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code ZN _Chem_comp.PDB_code ZN _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2020-07-10 _Chem_comp.Modified_date 2020-07-10 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code ZN _Chem_comp.Number_atoms_all 1 _Chem_comp.Number_atoms_nh 1 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/Zn/q+2 _Chem_comp.Mon_nstd_flag no _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 Zn _Chem_comp.Formula_weight 65.409 _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 InChI=1S/Zn/q+2 InChI InChI 1.03 30899 ZN PTFCDOFLOPIGGS-UHFFFAOYSA-N InChIKey InChI 1.03 30899 ZN [Zn++] SMILES CACTVS 3.341 30899 ZN [Zn++] SMILES_CANONICAL CACTVS 3.341 30899 ZN [Zn+2] SMILES ACDLabs 10.04 30899 ZN [Zn+2] SMILES 'OpenEye OEToolkits' 1.5.0 30899 ZN [Zn+2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 30899 ZN 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 zinc 'SYSTEMATIC NAME' ACDLabs 10.04 30899 ZN 'zinc(+2) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 30899 ZN 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 ZN ZN ZN ZN . ZN . . N 2 . . . 0 N N . . . . 0.000 . 0.000 . 0.000 . 0.000 0.000 0.000 1 . 30899 ZN stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 30899 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '0.100 mM [U-100% 13C; U-100% 15N] Hdmx, 0.100 mM MCo-52-2, 90% H2O/10% D2O' _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 Hdmx '[U-100% 13C; U-100% 15N]' 1 $assembly 1 $entity_1 . . 0.100 . . mM . . . . 30899 1 2 MCo-52-2 'natural abundance' 1 $assembly 2 $entity_2 . . 0.100 . . mM . . . . 30899 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 30899 _Sample.ID 2 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '0.100 mM Hdmx, 0.100 mM [U-100% 13C; U-100% 15N] MCo-52-2, 90% H2O/10% D2O' _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 Hdmx 'natural abundance' 1 $assembly 1 $entity_1 . . 0.100 . . mM . . . . 30899 2 2 MCo-52-2 '[U-100% 13C; U-100% 15N]' 1 $assembly 2 $entity_2 . . 0.100 . . mM . . . . 30899 2 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 30899 _Sample_condition_list.ID 1 _Sample_condition_list.Name . _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0.15 . M 30899 1 pH 7.0 . pH 30899 1 pressure 1 . atm 30899 1 temperature 298 . K 30899 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 30899 _Software.ID 1 _Software.Type . _Software.Name TopSpin _Software.Version 2.1 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 30899 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 30899 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 30899 _Software.ID 2 _Software.Type . _Software.Name CYANA _Software.Version 3.98.13 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 30899 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'structure calculation' . 30899 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 30899 _Software.ID 3 _Software.Type . _Software.Name CARA _Software.Version 1.9.1.7 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Keller and Wuthrich' . . 30899 3 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 30899 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 30899 _Software.ID 4 _Software.Type . _Software.Name YASARA _Software.Version 20.4.24 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Krieger et al.' . . 30899 4 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID refinement . 30899 4 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 30899 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Ascend _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 30899 _NMR_spectrometer_list.ID 1 _NMR_spectrometer_list.Name . loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 NMR_spectrometer_1 Bruker Ascend . 600 . . . 30899 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 30899 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_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.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '3D HNCA' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30899 1 2 '2D 1H-13C HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30899 1 3 '2D 1H-15N HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30899 1 4 '3D 1H-13C NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30899 1 5 '3D 1H-15N NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30899 1 6 '3D HCCH-TOCSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30899 1 7 '3D HBHA(CO)NH' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30899 1 8 '3D HN(CO)CA' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30899 1 9 '3D HNCACB' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30899 1 10 '3D CBCA(CO)NH' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30899 1 11 '2D 1H-13C HSQC' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30899 1 12 '2D 1H-15N HSQC' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30899 1 13 '3D 1H-13C NOESY' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30899 1 14 '3D 1H-15N NOESY' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30899 1 15 '3D HCCH-TOCSY' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30899 1 16 '3D HNCA' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30899 1 17 '3D CBCA(CO)NH' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30899 1 18 '3D HNCACB' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30899 1 19 '3D HN(CO)CA' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30899 1 20 '3D H(CCO)NH' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30899 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_1 _Chem_shift_reference.Entry_ID 30899 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name . _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.0 na indirect 0.25144953 . . . . . 30899 1 H 1 DSS 'methyl protons' . . . . ppm 0.0 na direct 1.0 . . . . . 30899 1 N 15 DSS 'methyl protons' . . . . ppm 0.0 na indirect 0.101329118 . . . . . 30899 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_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 30899 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '3D HNCA' . . . 30899 1 2 '2D 1H-13C HSQC' . . . 30899 1 3 '2D 1H-15N HSQC' . . . 30899 1 4 '3D 1H-13C NOESY' . . . 30899 1 5 '3D 1H-15N NOESY' . . . 30899 1 6 '3D HCCH-TOCSY' . . . 30899 1 7 '3D HBHA(CO)NH' . . . 30899 1 8 '3D HN(CO)CA' . . . 30899 1 9 '3D HNCACB' . . . 30899 1 10 '3D CBCA(CO)NH' . . . 30899 1 11 '2D 1H-13C HSQC' . . . 30899 1 12 '2D 1H-15N HSQC' . . . 30899 1 13 '3D 1H-13C NOESY' . . . 30899 1 14 '3D 1H-15N NOESY' . . . 30899 1 15 '3D HCCH-TOCSY' . . . 30899 1 16 '3D HNCA' . . . 30899 1 17 '3D CBCA(CO)NH' . . . 30899 1 18 '3D HNCACB' . . . 30899 1 19 '3D HN(CO)CA' . . . 30899 1 20 '3D H(CCO)NH' . . . 30899 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 3 3 HIS HD2 H 1 6.881 0.020 . 1 . . . . A 423 HIS HD2 . 30899 1 2 . 1 . 1 3 3 HIS HE1 H 1 7.964 0.020 . 1 . . . . A 423 HIS HE1 . 30899 1 3 . 1 . 1 3 3 HIS CD2 C 13 120.018 0.300 . 1 . . . . A 423 HIS CD2 . 30899 1 4 . 1 . 1 3 3 HIS CE1 C 13 138.392 0.300 . 1 . . . . A 423 HIS CE1 . 30899 1 5 . 1 . 1 4 4 MET H H 1 8.146 0.020 . 1 . . . . A 424 MET H . 30899 1 6 . 1 . 1 4 4 MET HA H 1 4.303 0.020 . 1 . . . . A 424 MET HA . 30899 1 7 . 1 . 1 4 4 MET HB2 H 1 1.781 0.020 . 2 . . . . A 424 MET HB2 . 30899 1 8 . 1 . 1 4 4 MET HB3 H 1 1.781 0.020 . 2 . . . . A 424 MET HB3 . 30899 1 9 . 1 . 1 4 4 MET HG2 H 1 2.285 0.020 . 2 . . . . A 424 MET HG2 . 30899 1 10 . 1 . 1 4 4 MET HG3 H 1 2.285 0.020 . 2 . . . . A 424 MET HG3 . 30899 1 11 . 1 . 1 4 4 MET CA C 13 55.475 0.300 . 1 . . . . A 424 MET CA . 30899 1 12 . 1 . 1 4 4 MET CB C 13 33.230 0.300 . 1 . . . . A 424 MET CB . 30899 1 13 . 1 . 1 4 4 MET CG C 13 33.518 0.300 . 1 . . . . A 424 MET CG . 30899 1 14 . 1 . 1 4 4 MET N N 15 120.241 0.300 . 1 . . . . A 424 MET N . 30899 1 15 . 1 . 1 5 5 TYR H H 1 8.201 0.020 . 1 . . . . A 425 TYR H . 30899 1 16 . 1 . 1 5 5 TYR HA H 1 4.626 0.020 . 1 . . . . A 425 TYR HA . 30899 1 17 . 1 . 1 5 5 TYR HB2 H 1 3.036 0.020 . 2 . . . . A 425 TYR HB2 . 30899 1 18 . 1 . 1 5 5 TYR HB3 H 1 2.857 0.020 . 2 . . . . A 425 TYR HB3 . 30899 1 19 . 1 . 1 5 5 TYR HD1 H 1 7.058 0.020 . 3 . . . . A 425 TYR HD1 . 30899 1 20 . 1 . 1 5 5 TYR HD2 H 1 7.058 0.020 . 3 . . . . A 425 TYR HD2 . 30899 1 21 . 1 . 1 5 5 TYR HE1 H 1 6.944 0.020 . 3 . . . . A 425 TYR HE1 . 30899 1 22 . 1 . 1 5 5 TYR HE2 H 1 6.700 0.020 . 3 . . . . A 425 TYR HE2 . 30899 1 23 . 1 . 1 5 5 TYR CA C 13 57.883 0.300 . 1 . . . . A 425 TYR CA . 30899 1 24 . 1 . 1 5 5 TYR CB C 13 38.976 0.300 . 1 . . . . A 425 TYR CB . 30899 1 25 . 1 . 1 5 5 TYR CD1 C 13 133.327 0.300 . 3 . . . . A 425 TYR CD1 . 30899 1 26 . 1 . 1 5 5 TYR CD2 C 13 133.327 0.300 . 3 . . . . A 425 TYR CD2 . 30899 1 27 . 1 . 1 5 5 TYR CE1 C 13 120.572 0.300 . 3 . . . . A 425 TYR CE1 . 30899 1 28 . 1 . 1 5 5 TYR CE2 C 13 118.414 0.300 . 3 . . . . A 425 TYR CE2 . 30899 1 29 . 1 . 1 5 5 TYR N N 15 120.574 0.300 . 1 . . . . A 425 TYR N . 30899 1 30 . 1 . 1 6 6 SER H H 1 8.640 0.020 . 1 . . . . A 426 SER H . 30899 1 31 . 1 . 1 6 6 SER HA H 1 4.394 0.020 . 1 . . . . A 426 SER HA . 30899 1 32 . 1 . 1 6 6 SER HB2 H 1 3.870 0.020 . 2 . . . . A 426 SER HB2 . 30899 1 33 . 1 . 1 6 6 SER HB3 H 1 3.870 0.020 . 2 . . . . A 426 SER HB3 . 30899 1 34 . 1 . 1 6 6 SER CA C 13 58.092 0.300 . 1 . . . . A 426 SER CA . 30899 1 35 . 1 . 1 6 6 SER CB C 13 64.360 0.300 . 1 . . . . A 426 SER CB . 30899 1 36 . 1 . 1 6 6 SER N N 15 118.120 0.300 . 1 . . . . A 426 SER N . 30899 1 37 . 1 . 1 7 7 GLY H H 1 8.267 0.020 . 1 . . . . A 427 GLY H . 30899 1 38 . 1 . 1 7 7 GLY HA2 H 1 3.943 0.020 . 2 . . . . A 427 GLY HA2 . 30899 1 39 . 1 . 1 7 7 GLY HA3 H 1 3.822 0.020 . 2 . . . . A 427 GLY HA3 . 30899 1 40 . 1 . 1 7 7 GLY CA C 13 46.326 0.300 . 1 . . . . A 427 GLY CA . 30899 1 41 . 1 . 1 7 7 GLY N N 15 110.197 0.300 . 1 . . . . A 427 GLY N . 30899 1 42 . 1 . 1 8 8 GLU H H 1 8.368 0.020 . 1 . . . . A 428 GLU H . 30899 1 43 . 1 . 1 8 8 GLU HA H 1 4.122 0.020 . 1 . . . . A 428 GLU HA . 30899 1 44 . 1 . 1 8 8 GLU HB2 H 1 1.895 0.020 . 2 . . . . A 428 GLU HB2 . 30899 1 45 . 1 . 1 8 8 GLU HB3 H 1 1.895 0.020 . 2 . . . . A 428 GLU HB3 . 30899 1 46 . 1 . 1 8 8 GLU HG2 H 1 2.203 0.020 . 2 . . . . A 428 GLU HG2 . 30899 1 47 . 1 . 1 8 8 GLU HG3 H 1 2.203 0.020 . 2 . . . . A 428 GLU HG3 . 30899 1 48 . 1 . 1 8 8 GLU CA C 13 58.061 0.300 . 1 . . . . A 428 GLU CA . 30899 1 49 . 1 . 1 8 8 GLU CB C 13 29.720 0.300 . 1 . . . . A 428 GLU CB . 30899 1 50 . 1 . 1 8 8 GLU CG C 13 36.660 0.300 . 1 . . . . A 428 GLU CG . 30899 1 51 . 1 . 1 8 8 GLU N N 15 120.402 0.300 . 1 . . . . A 428 GLU N . 30899 1 52 . 1 . 1 9 9 ASP H H 1 8.143 0.020 . 1 . . . . A 429 ASP H . 30899 1 53 . 1 . 1 9 9 ASP HA H 1 4.417 0.020 . 1 . . . . A 429 ASP HA . 30899 1 54 . 1 . 1 9 9 ASP HB2 H 1 2.726 0.020 . 2 . . . . A 429 ASP HB2 . 30899 1 55 . 1 . 1 9 9 ASP HB3 H 1 2.536 0.020 . 2 . . . . A 429 ASP HB3 . 30899 1 56 . 1 . 1 9 9 ASP CA C 13 56.162 0.300 . 1 . . . . A 429 ASP CA . 30899 1 57 . 1 . 1 9 9 ASP CB C 13 40.523 0.300 . 1 . . . . A 429 ASP CB . 30899 1 58 . 1 . 1 9 9 ASP N N 15 120.574 0.300 . 1 . . . . A 429 ASP N . 30899 1 59 . 1 . 1 10 10 CYS H H 1 8.239 0.020 . 1 . . . . A 430 CYS H . 30899 1 60 . 1 . 1 10 10 CYS HA H 1 4.124 0.020 . 1 . . . . A 430 CYS HA . 30899 1 61 . 1 . 1 10 10 CYS HB2 H 1 2.903 0.020 . 2 . . . . A 430 CYS HB2 . 30899 1 62 . 1 . 1 10 10 CYS HB3 H 1 2.862 0.020 . 2 . . . . A 430 CYS HB3 . 30899 1 63 . 1 . 1 10 10 CYS CA C 13 60.984 0.300 . 1 . . . . A 430 CYS CA . 30899 1 64 . 1 . 1 10 10 CYS CB C 13 27.328 0.300 . 1 . . . . A 430 CYS CB . 30899 1 65 . 1 . 1 10 10 CYS N N 15 117.457 0.300 . 1 . . . . A 430 CYS N . 30899 1 66 . 1 . 1 11 11 GLN H H 1 8.004 0.020 . 1 . . . . A 431 GLN H . 30899 1 67 . 1 . 1 11 11 GLN HA H 1 3.907 0.020 . 1 . . . . A 431 GLN HA . 30899 1 68 . 1 . 1 11 11 GLN HB2 H 1 2.038 0.020 . 2 . . . . A 431 GLN HB2 . 30899 1 69 . 1 . 1 11 11 GLN HB3 H 1 2.038 0.020 . 2 . . . . A 431 GLN HB3 . 30899 1 70 . 1 . 1 11 11 GLN HG2 H 1 2.379 0.020 . 2 . . . . A 431 GLN HG2 . 30899 1 71 . 1 . 1 11 11 GLN HG3 H 1 2.300 0.020 . 2 . . . . A 431 GLN HG3 . 30899 1 72 . 1 . 1 11 11 GLN CA C 13 58.633 0.300 . 1 . . . . A 431 GLN CA . 30899 1 73 . 1 . 1 11 11 GLN CB C 13 28.406 0.300 . 1 . . . . A 431 GLN CB . 30899 1 74 . 1 . 1 11 11 GLN CG C 13 34.185 0.300 . 1 . . . . A 431 GLN CG . 30899 1 75 . 1 . 1 11 11 GLN N N 15 117.868 0.300 . 1 . . . . A 431 GLN N . 30899 1 76 . 1 . 1 12 12 ASN H H 1 8.240 0.020 . 1 . . . . A 432 ASN H . 30899 1 77 . 1 . 1 12 12 ASN HA H 1 4.252 0.020 . 1 . . . . A 432 ASN HA . 30899 1 78 . 1 . 1 12 12 ASN HB2 H 1 2.760 0.020 . 2 . . . . A 432 ASN HB2 . 30899 1 79 . 1 . 1 12 12 ASN HB3 H 1 2.760 0.020 . 2 . . . . A 432 ASN HB3 . 30899 1 80 . 1 . 1 12 12 ASN CA C 13 56.437 0.300 . 1 . . . . A 432 ASN CA . 30899 1 81 . 1 . 1 12 12 ASN CB C 13 38.154 0.300 . 1 . . . . A 432 ASN CB . 30899 1 82 . 1 . 1 12 12 ASN N N 15 118.584 0.300 . 1 . . . . A 432 ASN N . 30899 1 83 . 1 . 1 13 13 LEU H H 1 7.609 0.020 . 1 . . . . A 433 LEU H . 30899 1 84 . 1 . 1 13 13 LEU HA H 1 4.266 0.020 . 1 . . . . A 433 LEU HA . 30899 1 85 . 1 . 1 13 13 LEU HB2 H 1 1.684 0.020 . 2 . . . . A 433 LEU HB2 . 30899 1 86 . 1 . 1 13 13 LEU HB3 H 1 1.684 0.020 . 2 . . . . A 433 LEU HB3 . 30899 1 87 . 1 . 1 13 13 LEU HG H 1 1.646 0.020 . 1 . . . . A 433 LEU HG . 30899 1 88 . 1 . 1 13 13 LEU HD11 H 1 0.817 0.020 . 2 . . . . A 433 LEU HD11 . 30899 1 89 . 1 . 1 13 13 LEU HD12 H 1 0.817 0.020 . 2 . . . . A 433 LEU HD12 . 30899 1 90 . 1 . 1 13 13 LEU HD13 H 1 0.817 0.020 . 2 . . . . A 433 LEU HD13 . 30899 1 91 . 1 . 1 13 13 LEU HD21 H 1 0.778 0.020 . 2 . . . . A 433 LEU HD21 . 30899 1 92 . 1 . 1 13 13 LEU HD22 H 1 0.778 0.020 . 2 . . . . A 433 LEU HD22 . 30899 1 93 . 1 . 1 13 13 LEU HD23 H 1 0.778 0.020 . 2 . . . . A 433 LEU HD23 . 30899 1 94 . 1 . 1 13 13 LEU CA C 13 56.992 0.300 . 1 . . . . A 433 LEU CA . 30899 1 95 . 1 . 1 13 13 LEU CB C 13 41.911 0.300 . 1 . . . . A 433 LEU CB . 30899 1 96 . 1 . 1 13 13 LEU CG C 13 27.300 0.300 . 1 . . . . A 433 LEU CG . 30899 1 97 . 1 . 1 13 13 LEU CD1 C 13 25.675 0.300 . 2 . . . . A 433 LEU CD1 . 30899 1 98 . 1 . 1 13 13 LEU CD2 C 13 23.646 0.300 . 2 . . . . A 433 LEU CD2 . 30899 1 99 . 1 . 1 13 13 LEU N N 15 116.814 0.300 . 1 . . . . A 433 LEU N . 30899 1 100 . 1 . 1 14 14 LEU H H 1 7.317 0.020 . 1 . . . . A 434 LEU H . 30899 1 101 . 1 . 1 14 14 LEU HA H 1 4.253 0.020 . 1 . . . . A 434 LEU HA . 30899 1 102 . 1 . 1 14 14 LEU HB2 H 1 1.660 0.020 . 2 . . . . A 434 LEU HB2 . 30899 1 103 . 1 . 1 14 14 LEU HB3 H 1 1.660 0.020 . 2 . . . . A 434 LEU HB3 . 30899 1 104 . 1 . 1 14 14 LEU HG H 1 1.600 0.020 . 1 . . . . A 434 LEU HG . 30899 1 105 . 1 . 1 14 14 LEU HD11 H 1 0.783 0.020 . 2 . . . . A 434 LEU HD11 . 30899 1 106 . 1 . 1 14 14 LEU HD12 H 1 0.783 0.020 . 2 . . . . A 434 LEU HD12 . 30899 1 107 . 1 . 1 14 14 LEU HD13 H 1 0.783 0.020 . 2 . . . . A 434 LEU HD13 . 30899 1 108 . 1 . 1 14 14 LEU HD21 H 1 0.783 0.020 . 2 . . . . A 434 LEU HD21 . 30899 1 109 . 1 . 1 14 14 LEU HD22 H 1 0.783 0.020 . 2 . . . . A 434 LEU HD22 . 30899 1 110 . 1 . 1 14 14 LEU HD23 H 1 0.783 0.020 . 2 . . . . A 434 LEU HD23 . 30899 1 111 . 1 . 1 14 14 LEU CA C 13 54.849 0.300 . 1 . . . . A 434 LEU CA . 30899 1 112 . 1 . 1 14 14 LEU CB C 13 41.294 0.300 . 1 . . . . A 434 LEU CB . 30899 1 113 . 1 . 1 14 14 LEU CG C 13 25.390 0.300 . 1 . . . . A 434 LEU CG . 30899 1 114 . 1 . 1 14 14 LEU CD1 C 13 23.600 0.300 . 2 . . . . A 434 LEU CD1 . 30899 1 115 . 1 . 1 14 14 LEU CD2 C 13 23.470 0.300 . 2 . . . . A 434 LEU CD2 . 30899 1 116 . 1 . 1 14 14 LEU N N 15 115.301 0.300 . 1 . . . . A 434 LEU N . 30899 1 117 . 1 . 1 15 15 LYS H H 1 7.295 0.020 . 1 . . . . A 435 LYS H . 30899 1 118 . 1 . 1 15 15 LYS HA H 1 4.356 0.020 . 1 . . . . A 435 LYS HA . 30899 1 119 . 1 . 1 15 15 LYS HB2 H 1 1.799 0.020 . 2 . . . . A 435 LYS HB2 . 30899 1 120 . 1 . 1 15 15 LYS HB3 H 1 1.766 0.020 . 2 . . . . A 435 LYS HB3 . 30899 1 121 . 1 . 1 15 15 LYS HG2 H 1 1.381 0.020 . 2 . . . . A 435 LYS HG2 . 30899 1 122 . 1 . 1 15 15 LYS HG3 H 1 1.381 0.020 . 2 . . . . A 435 LYS HG3 . 30899 1 123 . 1 . 1 15 15 LYS HD2 H 1 1.616 0.020 . 2 . . . . A 435 LYS HD2 . 30899 1 124 . 1 . 1 15 15 LYS HD3 H 1 1.547 0.020 . 2 . . . . A 435 LYS HD3 . 30899 1 125 . 1 . 1 15 15 LYS HE2 H 1 2.924 0.020 . 2 . . . . A 435 LYS HE2 . 30899 1 126 . 1 . 1 15 15 LYS HE3 H 1 2.920 0.020 . 2 . . . . A 435 LYS HE3 . 30899 1 127 . 1 . 1 15 15 LYS CA C 13 55.548 0.300 . 1 . . . . A 435 LYS CA . 30899 1 128 . 1 . 1 15 15 LYS CB C 13 31.881 0.300 . 1 . . . . A 435 LYS CB . 30899 1 129 . 1 . 1 15 15 LYS CG C 13 25.058 0.300 . 1 . . . . A 435 LYS CG . 30899 1 130 . 1 . 1 15 15 LYS CD C 13 27.114 0.300 . 1 . . . . A 435 LYS CD . 30899 1 131 . 1 . 1 15 15 LYS CE C 13 42.469 0.300 . 1 . . . . A 435 LYS CE . 30899 1 132 . 1 . 1 15 15 LYS N N 15 120.804 0.300 . 1 . . . . A 435 LYS N . 30899 1 133 . 1 . 1 16 16 PRO HA H 1 4.248 0.020 . 1 . . . . A 436 PRO HA . 30899 1 134 . 1 . 1 16 16 PRO HB2 H 1 1.812 0.020 . 2 . . . . A 436 PRO HB2 . 30899 1 135 . 1 . 1 16 16 PRO HB3 H 1 1.442 0.020 . 2 . . . . A 436 PRO HB3 . 30899 1 136 . 1 . 1 16 16 PRO HG2 H 1 1.810 0.020 . 2 . . . . A 436 PRO HG2 . 30899 1 137 . 1 . 1 16 16 PRO HG3 H 1 1.810 0.020 . 2 . . . . A 436 PRO HG3 . 30899 1 138 . 1 . 1 16 16 PRO HD2 H 1 3.690 0.020 . 2 . . . . A 436 PRO HD2 . 30899 1 139 . 1 . 1 16 16 PRO HD3 H 1 3.448 0.020 . 2 . . . . A 436 PRO HD3 . 30899 1 140 . 1 . 1 16 16 PRO CA C 13 62.966 0.300 . 1 . . . . A 436 PRO CA . 30899 1 141 . 1 . 1 16 16 PRO CB C 13 32.722 0.300 . 1 . . . . A 436 PRO CB . 30899 1 142 . 1 . 1 16 16 PRO CG C 13 27.567 0.300 . 1 . . . . A 436 PRO CG . 30899 1 143 . 1 . 1 16 16 PRO CD C 13 49.783 0.300 . 1 . . . . A 436 PRO CD . 30899 1 144 . 1 . 1 17 17 CYS H H 1 9.154 0.020 . 1 . . . . A 437 CYS H . 30899 1 145 . 1 . 1 17 17 CYS HA H 1 3.685 0.020 . 1 . . . . A 437 CYS HA . 30899 1 146 . 1 . 1 17 17 CYS HB2 H 1 3.274 0.020 . 2 . . . . A 437 CYS HB2 . 30899 1 147 . 1 . 1 17 17 CYS HB3 H 1 2.783 0.020 . 2 . . . . A 437 CYS HB3 . 30899 1 148 . 1 . 1 17 17 CYS CA C 13 60.912 0.300 . 1 . . . . A 437 CYS CA . 30899 1 149 . 1 . 1 17 17 CYS CB C 13 32.624 0.300 . 1 . . . . A 437 CYS CB . 30899 1 150 . 1 . 1 17 17 CYS N N 15 123.398 0.300 . 1 . . . . A 437 CYS N . 30899 1 151 . 1 . 1 18 18 SER H H 1 8.104 0.020 . 1 . . . . A 438 SER H . 30899 1 152 . 1 . 1 18 18 SER HA H 1 4.176 0.020 . 1 . . . . A 438 SER HA . 30899 1 153 . 1 . 1 18 18 SER HB2 H 1 3.954 0.020 . 2 . . . . A 438 SER HB2 . 30899 1 154 . 1 . 1 18 18 SER HB3 H 1 3.886 0.020 . 2 . . . . A 438 SER HB3 . 30899 1 155 . 1 . 1 18 18 SER CA C 13 61.103 0.300 . 1 . . . . A 438 SER CA . 30899 1 156 . 1 . 1 18 18 SER CB C 13 64.206 0.300 . 1 . . . . A 438 SER CB . 30899 1 157 . 1 . 1 18 18 SER N N 15 122.918 0.300 . 1 . . . . A 438 SER N . 30899 1 158 . 1 . 1 19 19 LEU H H 1 9.053 0.020 . 1 . . . . A 439 LEU H . 30899 1 159 . 1 . 1 19 19 LEU HA H 1 4.586 0.020 . 1 . . . . A 439 LEU HA . 30899 1 160 . 1 . 1 19 19 LEU HB2 H 1 1.936 0.020 . 2 . . . . A 439 LEU HB2 . 30899 1 161 . 1 . 1 19 19 LEU HB3 H 1 1.615 0.020 . 2 . . . . A 439 LEU HB3 . 30899 1 162 . 1 . 1 19 19 LEU HG H 1 1.598 0.020 . 1 . . . . A 439 LEU HG . 30899 1 163 . 1 . 1 19 19 LEU HD11 H 1 0.781 0.020 . 2 . . . . A 439 LEU HD11 . 30899 1 164 . 1 . 1 19 19 LEU HD12 H 1 0.781 0.020 . 2 . . . . A 439 LEU HD12 . 30899 1 165 . 1 . 1 19 19 LEU HD13 H 1 0.781 0.020 . 2 . . . . A 439 LEU HD13 . 30899 1 166 . 1 . 1 19 19 LEU HD21 H 1 0.781 0.020 . 2 . . . . A 439 LEU HD21 . 30899 1 167 . 1 . 1 19 19 LEU HD22 H 1 0.781 0.020 . 2 . . . . A 439 LEU HD22 . 30899 1 168 . 1 . 1 19 19 LEU HD23 H 1 0.781 0.020 . 2 . . . . A 439 LEU HD23 . 30899 1 169 . 1 . 1 19 19 LEU CA C 13 57.065 0.300 . 1 . . . . A 439 LEU CA . 30899 1 170 . 1 . 1 19 19 LEU CB C 13 42.837 0.300 . 1 . . . . A 439 LEU CB . 30899 1 171 . 1 . 1 19 19 LEU CG C 13 27.018 0.300 . 1 . . . . A 439 LEU CG . 30899 1 172 . 1 . 1 19 19 LEU CD1 C 13 23.164 0.300 . 2 . . . . A 439 LEU CD1 . 30899 1 173 . 1 . 1 19 19 LEU CD2 C 13 23.160 0.300 . 2 . . . . A 439 LEU CD2 . 30899 1 174 . 1 . 1 19 19 LEU N N 15 124.792 0.300 . 1 . . . . A 439 LEU N . 30899 1 175 . 1 . 1 20 20 CYS H H 1 8.416 0.020 . 1 . . . . A 440 CYS H . 30899 1 176 . 1 . 1 20 20 CYS HA H 1 4.713 0.020 . 1 . . . . A 440 CYS HA . 30899 1 177 . 1 . 1 20 20 CYS HB2 H 1 3.021 0.020 . 2 . . . . A 440 CYS HB2 . 30899 1 178 . 1 . 1 20 20 CYS HB3 H 1 2.686 0.020 . 2 . . . . A 440 CYS HB3 . 30899 1 179 . 1 . 1 20 20 CYS CA C 13 59.483 0.300 . 1 . . . . A 440 CYS CA . 30899 1 180 . 1 . 1 20 20 CYS CB C 13 32.263 0.300 . 1 . . . . A 440 CYS CB . 30899 1 181 . 1 . 1 20 20 CYS N N 15 118.492 0.300 . 1 . . . . A 440 CYS N . 30899 1 182 . 1 . 1 21 21 GLU H H 1 7.687 0.020 . 1 . . . . A 441 GLU H . 30899 1 183 . 1 . 1 21 21 GLU HA H 1 4.056 0.020 . 1 . . . . A 441 GLU HA . 30899 1 184 . 1 . 1 21 21 GLU HB2 H 1 2.216 0.020 . 2 . . . . A 441 GLU HB2 . 30899 1 185 . 1 . 1 21 21 GLU HB3 H 1 2.115 0.020 . 2 . . . . A 441 GLU HB3 . 30899 1 186 . 1 . 1 21 21 GLU HG2 H 1 2.069 0.020 . 2 . . . . A 441 GLU HG2 . 30899 1 187 . 1 . 1 21 21 GLU HG3 H 1 1.965 0.020 . 2 . . . . A 441 GLU HG3 . 30899 1 188 . 1 . 1 21 21 GLU CA C 13 58.727 0.300 . 1 . . . . A 441 GLU CA . 30899 1 189 . 1 . 1 21 21 GLU CB C 13 27.943 0.300 . 1 . . . . A 441 GLU CB . 30899 1 190 . 1 . 1 21 21 GLU CG C 13 36.676 0.300 . 1 . . . . A 441 GLU CG . 30899 1 191 . 1 . 1 21 21 GLU N N 15 116.469 0.300 . 1 . . . . A 441 GLU N . 30899 1 192 . 1 . 1 22 22 LYS H H 1 8.310 0.020 . 1 . . . . A 442 LYS H . 30899 1 193 . 1 . 1 22 22 LYS HA H 1 4.630 0.020 . 1 . . . . A 442 LYS HA . 30899 1 194 . 1 . 1 22 22 LYS HB2 H 1 1.843 0.020 . 2 . . . . A 442 LYS HB2 . 30899 1 195 . 1 . 1 22 22 LYS HB3 H 1 1.796 0.020 . 2 . . . . A 442 LYS HB3 . 30899 1 196 . 1 . 1 22 22 LYS HG2 H 1 1.423 0.020 . 2 . . . . A 442 LYS HG2 . 30899 1 197 . 1 . 1 22 22 LYS HG3 H 1 1.409 0.020 . 2 . . . . A 442 LYS HG3 . 30899 1 198 . 1 . 1 22 22 LYS HD2 H 1 1.595 0.020 . 2 . . . . A 442 LYS HD2 . 30899 1 199 . 1 . 1 22 22 LYS HD3 H 1 1.595 0.020 . 2 . . . . A 442 LYS HD3 . 30899 1 200 . 1 . 1 22 22 LYS HE2 H 1 2.899 0.020 . 2 . . . . A 442 LYS HE2 . 30899 1 201 . 1 . 1 22 22 LYS HE3 H 1 2.899 0.020 . 2 . . . . A 442 LYS HE3 . 30899 1 202 . 1 . 1 22 22 LYS CA C 13 56.948 0.300 . 1 . . . . A 442 LYS CA . 30899 1 203 . 1 . 1 22 22 LYS CB C 13 35.967 0.300 . 1 . . . . A 442 LYS CB . 30899 1 204 . 1 . 1 22 22 LYS CG C 13 24.149 0.300 . 1 . . . . A 442 LYS CG . 30899 1 205 . 1 . 1 22 22 LYS CD C 13 29.353 0.300 . 1 . . . . A 442 LYS CD . 30899 1 206 . 1 . 1 22 22 LYS CE C 13 42.412 0.300 . 1 . . . . A 442 LYS CE . 30899 1 207 . 1 . 1 22 22 LYS N N 15 117.471 0.300 . 1 . . . . A 442 LYS N . 30899 1 208 . 1 . 1 23 23 ARG H H 1 6.942 0.020 . 1 . . . . A 443 ARG H . 30899 1 209 . 1 . 1 23 23 ARG HA H 1 4.077 0.020 . 1 . . . . A 443 ARG HA . 30899 1 210 . 1 . 1 23 23 ARG HB2 H 1 1.670 0.020 . 2 . . . . A 443 ARG HB2 . 30899 1 211 . 1 . 1 23 23 ARG HB3 H 1 1.670 0.020 . 2 . . . . A 443 ARG HB3 . 30899 1 212 . 1 . 1 23 23 ARG HG2 H 1 1.617 0.020 . 2 . . . . A 443 ARG HG2 . 30899 1 213 . 1 . 1 23 23 ARG HG3 H 1 1.621 0.020 . 2 . . . . A 443 ARG HG3 . 30899 1 214 . 1 . 1 23 23 ARG HD2 H 1 3.692 0.020 . 2 . . . . A 443 ARG HD2 . 30899 1 215 . 1 . 1 23 23 ARG HD3 H 1 3.375 0.020 . 2 . . . . A 443 ARG HD3 . 30899 1 216 . 1 . 1 23 23 ARG CA C 13 54.225 0.300 . 1 . . . . A 443 ARG CA . 30899 1 217 . 1 . 1 23 23 ARG CB C 13 34.115 0.300 . 1 . . . . A 443 ARG CB . 30899 1 218 . 1 . 1 23 23 ARG CG C 13 29.421 0.300 . 1 . . . . A 443 ARG CG . 30899 1 219 . 1 . 1 23 23 ARG CD C 13 43.581 0.300 . 1 . . . . A 443 ARG CD . 30899 1 220 . 1 . 1 23 23 ARG N N 15 120.253 0.300 . 1 . . . . A 443 ARG N . 30899 1 221 . 1 . 1 24 24 PRO HA H 1 4.265 0.020 . 1 . . . . A 444 PRO HA . 30899 1 222 . 1 . 1 24 24 PRO HB2 H 1 1.824 0.020 . 2 . . . . A 444 PRO HB2 . 30899 1 223 . 1 . 1 24 24 PRO HB3 H 1 1.450 0.020 . 2 . . . . A 444 PRO HB3 . 30899 1 224 . 1 . 1 24 24 PRO HG2 H 1 1.715 0.020 . 2 . . . . A 444 PRO HG2 . 30899 1 225 . 1 . 1 24 24 PRO HG3 H 1 1.432 0.020 . 2 . . . . A 444 PRO HG3 . 30899 1 226 . 1 . 1 24 24 PRO HD2 H 1 3.562 0.020 . 2 . . . . A 444 PRO HD2 . 30899 1 227 . 1 . 1 24 24 PRO HD3 H 1 3.562 0.020 . 2 . . . . A 444 PRO HD3 . 30899 1 228 . 1 . 1 24 24 PRO CA C 13 62.369 0.300 . 1 . . . . A 444 PRO CA . 30899 1 229 . 1 . 1 24 24 PRO CB C 13 32.656 0.300 . 1 . . . . A 444 PRO CB . 30899 1 230 . 1 . 1 24 24 PRO CG C 13 27.467 0.300 . 1 . . . . A 444 PRO CG . 30899 1 231 . 1 . 1 24 24 PRO CD C 13 50.322 0.300 . 1 . . . . A 444 PRO CD . 30899 1 232 . 1 . 1 25 25 ARG H H 1 8.440 0.020 . 1 . . . . A 445 ARG H . 30899 1 233 . 1 . 1 25 25 ARG HA H 1 3.753 0.020 . 1 . . . . A 445 ARG HA . 30899 1 234 . 1 . 1 25 25 ARG HB2 H 1 1.613 0.020 . 2 . . . . A 445 ARG HB2 . 30899 1 235 . 1 . 1 25 25 ARG HB3 H 1 1.616 0.020 . 2 . . . . A 445 ARG HB3 . 30899 1 236 . 1 . 1 25 25 ARG HG2 H 1 1.527 0.020 . 2 . . . . A 445 ARG HG2 . 30899 1 237 . 1 . 1 25 25 ARG HG3 H 1 1.535 0.020 . 2 . . . . A 445 ARG HG3 . 30899 1 238 . 1 . 1 25 25 ARG HD2 H 1 3.241 0.020 . 2 . . . . A 445 ARG HD2 . 30899 1 239 . 1 . 1 25 25 ARG HD3 H 1 3.241 0.020 . 2 . . . . A 445 ARG HD3 . 30899 1 240 . 1 . 1 25 25 ARG CA C 13 55.973 0.300 . 1 . . . . A 445 ARG CA . 30899 1 241 . 1 . 1 25 25 ARG CB C 13 27.248 0.300 . 1 . . . . A 445 ARG CB . 30899 1 242 . 1 . 1 25 25 ARG CG C 13 26.900 0.300 . 1 . . . . A 445 ARG CG . 30899 1 243 . 1 . 1 25 25 ARG CD C 13 43.543 0.300 . 1 . . . . A 445 ARG CD . 30899 1 244 . 1 . 1 25 25 ARG N N 15 117.413 0.300 . 1 . . . . A 445 ARG N . 30899 1 245 . 1 . 1 26 26 ASP H H 1 7.991 0.020 . 1 . . . . A 446 ASP H . 30899 1 246 . 1 . 1 26 26 ASP HA H 1 4.502 0.020 . 1 . . . . A 446 ASP HA . 30899 1 247 . 1 . 1 26 26 ASP HB2 H 1 3.457 0.020 . 2 . . . . A 446 ASP HB2 . 30899 1 248 . 1 . 1 26 26 ASP HB3 H 1 2.209 0.020 . 2 . . . . A 446 ASP HB3 . 30899 1 249 . 1 . 1 26 26 ASP CA C 13 52.095 0.300 . 1 . . . . A 446 ASP CA . 30899 1 250 . 1 . 1 26 26 ASP CB C 13 41.676 0.300 . 1 . . . . A 446 ASP CB . 30899 1 251 . 1 . 1 26 26 ASP N N 15 120.994 0.300 . 1 . . . . A 446 ASP N . 30899 1 252 . 1 . 1 27 27 GLY H H 1 9.014 0.020 . 1 . . . . A 447 GLY H . 30899 1 253 . 1 . 1 27 27 GLY HA2 H 1 3.868 0.020 . 2 . . . . A 447 GLY HA2 . 30899 1 254 . 1 . 1 27 27 GLY HA3 H 1 3.868 0.020 . 2 . . . . A 447 GLY HA3 . 30899 1 255 . 1 . 1 27 27 GLY CA C 13 45.533 0.300 . 1 . . . . A 447 GLY CA . 30899 1 256 . 1 . 1 27 27 GLY N N 15 110.124 0.300 . 1 . . . . A 447 GLY N . 30899 1 257 . 1 . 1 28 28 ASN H H 1 8.910 0.020 . 1 . . . . A 448 ASN H . 30899 1 258 . 1 . 1 28 28 ASN HA H 1 4.629 0.020 . 1 . . . . A 448 ASN HA . 30899 1 259 . 1 . 1 28 28 ASN HB2 H 1 2.467 0.020 . 2 . . . . A 448 ASN HB2 . 30899 1 260 . 1 . 1 28 28 ASN HB3 H 1 2.031 0.020 . 2 . . . . A 448 ASN HB3 . 30899 1 261 . 1 . 1 28 28 ASN CA C 13 52.345 0.300 . 1 . . . . A 448 ASN CA . 30899 1 262 . 1 . 1 28 28 ASN CB C 13 39.130 0.300 . 1 . . . . A 448 ASN CB . 30899 1 263 . 1 . 1 28 28 ASN N N 15 122.920 0.300 . 1 . . . . A 448 ASN N . 30899 1 264 . 1 . 1 29 29 ILE H H 1 8.234 0.020 . 1 . . . . A 449 ILE H . 30899 1 265 . 1 . 1 29 29 ILE HA H 1 3.836 0.020 . 1 . . . . A 449 ILE HA . 30899 1 266 . 1 . 1 29 29 ILE HB H 1 1.965 0.020 . 1 . . . . A 449 ILE HB . 30899 1 267 . 1 . 1 29 29 ILE HG12 H 1 1.852 0.020 . 2 . . . . A 449 ILE HG12 . 30899 1 268 . 1 . 1 29 29 ILE HG13 H 1 1.852 0.020 . 2 . . . . A 449 ILE HG13 . 30899 1 269 . 1 . 1 29 29 ILE HG21 H 1 0.959 0.020 . 1 . . . . A 449 ILE HG21 . 30899 1 270 . 1 . 1 29 29 ILE HG22 H 1 0.959 0.020 . 1 . . . . A 449 ILE HG22 . 30899 1 271 . 1 . 1 29 29 ILE HG23 H 1 0.959 0.020 . 1 . . . . A 449 ILE HG23 . 30899 1 272 . 1 . 1 29 29 ILE HD11 H 1 0.948 0.020 . 1 . . . . A 449 ILE HD11 . 30899 1 273 . 1 . 1 29 29 ILE HD12 H 1 0.948 0.020 . 1 . . . . A 449 ILE HD12 . 30899 1 274 . 1 . 1 29 29 ILE HD13 H 1 0.948 0.020 . 1 . . . . A 449 ILE HD13 . 30899 1 275 . 1 . 1 29 29 ILE CA C 13 62.933 0.300 . 1 . . . . A 449 ILE CA . 30899 1 276 . 1 . 1 29 29 ILE CB C 13 39.670 0.300 . 1 . . . . A 449 ILE CB . 30899 1 277 . 1 . 1 29 29 ILE CG1 C 13 29.800 0.300 . 1 . . . . A 449 ILE CG1 . 30899 1 278 . 1 . 1 29 29 ILE CG2 C 13 19.128 0.300 . 1 . . . . A 449 ILE CG2 . 30899 1 279 . 1 . 1 29 29 ILE CD1 C 13 14.719 0.300 . 1 . . . . A 449 ILE CD1 . 30899 1 280 . 1 . 1 29 29 ILE N N 15 129.050 0.300 . 1 . . . . A 449 ILE N . 30899 1 281 . 1 . 1 30 30 ILE H H 1 8.373 0.020 . 1 . . . . A 450 ILE H . 30899 1 282 . 1 . 1 30 30 ILE HA H 1 4.002 0.020 . 1 . . . . A 450 ILE HA . 30899 1 283 . 1 . 1 30 30 ILE HB H 1 1.639 0.020 . 1 . . . . A 450 ILE HB . 30899 1 284 . 1 . 1 30 30 ILE HG12 H 1 0.939 0.020 . 2 . . . . A 450 ILE HG12 . 30899 1 285 . 1 . 1 30 30 ILE HG13 H 1 0.771 0.020 . 2 . . . . A 450 ILE HG13 . 30899 1 286 . 1 . 1 30 30 ILE HG21 H 1 0.669 0.020 . 1 . . . . A 450 ILE HG21 . 30899 1 287 . 1 . 1 30 30 ILE HG22 H 1 0.669 0.020 . 1 . . . . A 450 ILE HG22 . 30899 1 288 . 1 . 1 30 30 ILE HG23 H 1 0.669 0.020 . 1 . . . . A 450 ILE HG23 . 30899 1 289 . 1 . 1 30 30 ILE HD11 H 1 0.357 0.020 . 1 . . . . A 450 ILE HD11 . 30899 1 290 . 1 . 1 30 30 ILE HD12 H 1 0.357 0.020 . 1 . . . . A 450 ILE HD12 . 30899 1 291 . 1 . 1 30 30 ILE HD13 H 1 0.357 0.020 . 1 . . . . A 450 ILE HD13 . 30899 1 292 . 1 . 1 30 30 ILE CA C 13 60.646 0.300 . 1 . . . . A 450 ILE CA . 30899 1 293 . 1 . 1 30 30 ILE CB C 13 37.818 0.300 . 1 . . . . A 450 ILE CB . 30899 1 294 . 1 . 1 30 30 ILE CG1 C 13 29.120 0.300 . 1 . . . . A 450 ILE CG1 . 30899 1 295 . 1 . 1 30 30 ILE CG2 C 13 18.177 0.300 . 1 . . . . A 450 ILE CG2 . 30899 1 296 . 1 . 1 30 30 ILE CD1 C 13 14.074 0.300 . 1 . . . . A 450 ILE CD1 . 30899 1 297 . 1 . 1 30 30 ILE N N 15 126.611 0.300 . 1 . . . . A 450 ILE N . 30899 1 298 . 1 . 1 31 31 HIS H H 1 8.311 0.020 . 1 . . . . A 451 HIS H . 30899 1 299 . 1 . 1 31 31 HIS HA H 1 4.743 0.020 . 1 . . . . A 451 HIS HA . 30899 1 300 . 1 . 1 31 31 HIS HB2 H 1 3.856 0.020 . 2 . . . . A 451 HIS HB2 . 30899 1 301 . 1 . 1 31 31 HIS HB3 H 1 2.695 0.020 . 2 . . . . A 451 HIS HB3 . 30899 1 302 . 1 . 1 31 31 HIS HD2 H 1 6.257 0.020 . 1 . . . . A 451 HIS HD2 . 30899 1 303 . 1 . 1 31 31 HIS CA C 13 52.824 0.300 . 1 . . . . A 451 HIS CA . 30899 1 304 . 1 . 1 31 31 HIS CB C 13 28.174 0.300 . 1 . . . . A 451 HIS CB . 30899 1 305 . 1 . 1 31 31 HIS CD2 C 13 129.253 0.300 . 1 . . . . A 451 HIS CD2 . 30899 1 306 . 1 . 1 31 31 HIS N N 15 122.087 0.300 . 1 . . . . A 451 HIS N . 30899 1 307 . 1 . 1 32 32 GLY H H 1 8.981 0.020 . 1 . . . . A 452 GLY H . 30899 1 308 . 1 . 1 32 32 GLY HA2 H 1 4.040 0.020 . 2 . . . . A 452 GLY HA2 . 30899 1 309 . 1 . 1 32 32 GLY HA3 H 1 3.708 0.020 . 2 . . . . A 452 GLY HA3 . 30899 1 310 . 1 . 1 32 32 GLY CA C 13 47.289 0.300 . 1 . . . . A 452 GLY CA . 30899 1 311 . 1 . 1 32 32 GLY N N 15 116.666 0.300 . 1 . . . . A 452 GLY N . 30899 1 312 . 1 . 1 33 33 ARG H H 1 8.833 0.020 . 1 . . . . A 453 ARG H . 30899 1 313 . 1 . 1 33 33 ARG HA H 1 4.519 0.020 . 1 . . . . A 453 ARG HA . 30899 1 314 . 1 . 1 33 33 ARG HB2 H 1 2.224 0.020 . 2 . . . . A 453 ARG HB2 . 30899 1 315 . 1 . 1 33 33 ARG HB3 H 1 1.731 0.020 . 2 . . . . A 453 ARG HB3 . 30899 1 316 . 1 . 1 33 33 ARG HG2 H 1 1.626 0.020 . 2 . . . . A 453 ARG HG2 . 30899 1 317 . 1 . 1 33 33 ARG HG3 H 1 1.564 0.020 . 2 . . . . A 453 ARG HG3 . 30899 1 318 . 1 . 1 33 33 ARG HD2 H 1 3.245 0.020 . 2 . . . . A 453 ARG HD2 . 30899 1 319 . 1 . 1 33 33 ARG HD3 H 1 3.245 0.020 . 2 . . . . A 453 ARG HD3 . 30899 1 320 . 1 . 1 33 33 ARG CA C 13 55.343 0.300 . 1 . . . . A 453 ARG CA . 30899 1 321 . 1 . 1 33 33 ARG CB C 13 30.282 0.300 . 1 . . . . A 453 ARG CB . 30899 1 322 . 1 . 1 33 33 ARG CG C 13 27.306 0.300 . 1 . . . . A 453 ARG CG . 30899 1 323 . 1 . 1 33 33 ARG CD C 13 43.317 0.300 . 1 . . . . A 453 ARG CD . 30899 1 324 . 1 . 1 33 33 ARG N N 15 124.792 0.300 . 1 . . . . A 453 ARG N . 30899 1 325 . 1 . 1 34 34 THR H H 1 7.881 0.020 . 1 . . . . A 454 THR H . 30899 1 326 . 1 . 1 34 34 THR HA H 1 5.404 0.020 . 1 . . . . A 454 THR HA . 30899 1 327 . 1 . 1 34 34 THR HB H 1 4.178 0.020 . 1 . . . . A 454 THR HB . 30899 1 328 . 1 . 1 34 34 THR HG21 H 1 1.068 0.020 . 1 . . . . A 454 THR HG21 . 30899 1 329 . 1 . 1 34 34 THR HG22 H 1 1.068 0.020 . 1 . . . . A 454 THR HG22 . 30899 1 330 . 1 . 1 34 34 THR HG23 H 1 1.068 0.020 . 1 . . . . A 454 THR HG23 . 30899 1 331 . 1 . 1 34 34 THR CA C 13 59.486 0.300 . 1 . . . . A 454 THR CA . 30899 1 332 . 1 . 1 34 34 THR CB C 13 73.166 0.300 . 1 . . . . A 454 THR CB . 30899 1 333 . 1 . 1 34 34 THR CG2 C 13 22.299 0.300 . 1 . . . . A 454 THR CG2 . 30899 1 334 . 1 . 1 34 34 THR N N 15 109.778 0.300 . 1 . . . . A 454 THR N . 30899 1 335 . 1 . 1 35 35 GLY H H 1 8.088 0.020 . 1 . . . . A 455 GLY H . 30899 1 336 . 1 . 1 35 35 GLY HA2 H 1 4.568 0.020 . 2 . . . . A 455 GLY HA2 . 30899 1 337 . 1 . 1 35 35 GLY HA3 H 1 3.110 0.020 . 2 . . . . A 455 GLY HA3 . 30899 1 338 . 1 . 1 35 35 GLY CA C 13 46.337 0.300 . 1 . . . . A 455 GLY CA . 30899 1 339 . 1 . 1 35 35 GLY N N 15 103.841 0.300 . 1 . . . . A 455 GLY N . 30899 1 340 . 1 . 1 36 36 HIS H H 1 8.661 0.020 . 1 . . . . A 456 HIS H . 30899 1 341 . 1 . 1 36 36 HIS HA H 1 5.299 0.020 . 1 . . . . A 456 HIS HA . 30899 1 342 . 1 . 1 36 36 HIS HB2 H 1 3.124 0.020 . 2 . . . . A 456 HIS HB2 . 30899 1 343 . 1 . 1 36 36 HIS HB3 H 1 2.918 0.020 . 2 . . . . A 456 HIS HB3 . 30899 1 344 . 1 . 1 36 36 HIS HD2 H 1 7.231 0.020 . 1 . . . . A 456 HIS HD2 . 30899 1 345 . 1 . 1 36 36 HIS HE1 H 1 7.739 0.020 . 1 . . . . A 456 HIS HE1 . 30899 1 346 . 1 . 1 36 36 HIS CA C 13 59.835 0.300 . 1 . . . . A 456 HIS CA . 30899 1 347 . 1 . 1 36 36 HIS CB C 13 34.118 0.300 . 1 . . . . A 456 HIS CB . 30899 1 348 . 1 . 1 36 36 HIS CD2 C 13 120.849 0.300 . 1 . . . . A 456 HIS CD2 . 30899 1 349 . 1 . 1 36 36 HIS CE1 C 13 138.801 0.300 . 1 . . . . A 456 HIS CE1 . 30899 1 350 . 1 . 1 36 36 HIS N N 15 119.476 0.300 . 1 . . . . A 456 HIS N . 30899 1 351 . 1 . 1 37 37 LEU H H 1 9.310 0.020 . 1 . . . . A 457 LEU H . 30899 1 352 . 1 . 1 37 37 LEU HA H 1 4.890 0.020 . 1 . . . . A 457 LEU HA . 30899 1 353 . 1 . 1 37 37 LEU HB2 H 1 1.900 0.020 . 2 . . . . A 457 LEU HB2 . 30899 1 354 . 1 . 1 37 37 LEU HB3 H 1 0.651 0.020 . 2 . . . . A 457 LEU HB3 . 30899 1 355 . 1 . 1 37 37 LEU HG H 1 1.552 0.020 . 1 . . . . A 457 LEU HG . 30899 1 356 . 1 . 1 37 37 LEU HD11 H 1 0.631 0.020 . 2 . . . . A 457 LEU HD11 . 30899 1 357 . 1 . 1 37 37 LEU HD12 H 1 0.631 0.020 . 2 . . . . A 457 LEU HD12 . 30899 1 358 . 1 . 1 37 37 LEU HD13 H 1 0.631 0.020 . 2 . . . . A 457 LEU HD13 . 30899 1 359 . 1 . 1 37 37 LEU HD21 H 1 0.476 0.020 . 2 . . . . A 457 LEU HD21 . 30899 1 360 . 1 . 1 37 37 LEU HD22 H 1 0.476 0.020 . 2 . . . . A 457 LEU HD22 . 30899 1 361 . 1 . 1 37 37 LEU HD23 H 1 0.476 0.020 . 2 . . . . A 457 LEU HD23 . 30899 1 362 . 1 . 1 37 37 LEU CA C 13 53.387 0.300 . 1 . . . . A 457 LEU CA . 30899 1 363 . 1 . 1 37 37 LEU CB C 13 44.049 0.300 . 1 . . . . A 457 LEU CB . 30899 1 364 . 1 . 1 37 37 LEU CG C 13 27.058 0.300 . 1 . . . . A 457 LEU CG . 30899 1 365 . 1 . 1 37 37 LEU CD1 C 13 23.299 0.300 . 2 . . . . A 457 LEU CD1 . 30899 1 366 . 1 . 1 37 37 LEU CD2 C 13 24.101 0.300 . 2 . . . . A 457 LEU CD2 . 30899 1 367 . 1 . 1 37 37 LEU N N 15 131.854 0.300 . 1 . . . . A 457 LEU N . 30899 1 368 . 1 . 1 38 38 VAL H H 1 9.167 0.020 . 1 . . . . A 458 VAL H . 30899 1 369 . 1 . 1 38 38 VAL HA H 1 4.724 0.020 . 1 . . . . A 458 VAL HA . 30899 1 370 . 1 . 1 38 38 VAL HB H 1 2.441 0.020 . 1 . . . . A 458 VAL HB . 30899 1 371 . 1 . 1 38 38 VAL HG11 H 1 0.835 0.020 . 2 . . . . A 458 VAL HG11 . 30899 1 372 . 1 . 1 38 38 VAL HG12 H 1 0.835 0.020 . 2 . . . . A 458 VAL HG12 . 30899 1 373 . 1 . 1 38 38 VAL HG13 H 1 0.835 0.020 . 2 . . . . A 458 VAL HG13 . 30899 1 374 . 1 . 1 38 38 VAL HG21 H 1 0.737 0.020 . 2 . . . . A 458 VAL HG21 . 30899 1 375 . 1 . 1 38 38 VAL HG22 H 1 0.737 0.020 . 2 . . . . A 458 VAL HG22 . 30899 1 376 . 1 . 1 38 38 VAL HG23 H 1 0.737 0.020 . 2 . . . . A 458 VAL HG23 . 30899 1 377 . 1 . 1 38 38 VAL CA C 13 60.796 0.300 . 1 . . . . A 458 VAL CA . 30899 1 378 . 1 . 1 38 38 VAL CB C 13 33.070 0.300 . 1 . . . . A 458 VAL CB . 30899 1 379 . 1 . 1 38 38 VAL CG1 C 13 20.928 0.300 . 2 . . . . A 458 VAL CG1 . 30899 1 380 . 1 . 1 38 38 VAL CG2 C 13 17.998 0.300 . 2 . . . . A 458 VAL CG2 . 30899 1 381 . 1 . 1 38 38 VAL N N 15 112.374 0.300 . 1 . . . . A 458 VAL N . 30899 1 382 . 1 . 1 39 39 THR H H 1 7.838 0.020 . 1 . . . . A 459 THR H . 30899 1 383 . 1 . 1 39 39 THR HA H 1 6.001 0.020 . 1 . . . . A 459 THR HA . 30899 1 384 . 1 . 1 39 39 THR HB H 1 4.649 0.020 . 1 . . . . A 459 THR HB . 30899 1 385 . 1 . 1 39 39 THR HG21 H 1 1.030 0.020 . 1 . . . . A 459 THR HG21 . 30899 1 386 . 1 . 1 39 39 THR HG22 H 1 1.030 0.020 . 1 . . . . A 459 THR HG22 . 30899 1 387 . 1 . 1 39 39 THR HG23 H 1 1.030 0.020 . 1 . . . . A 459 THR HG23 . 30899 1 388 . 1 . 1 39 39 THR CA C 13 58.473 0.300 . 1 . . . . A 459 THR CA . 30899 1 389 . 1 . 1 39 39 THR CB C 13 73.390 0.300 . 1 . . . . A 459 THR CB . 30899 1 390 . 1 . 1 39 39 THR CG2 C 13 20.641 0.300 . 1 . . . . A 459 THR CG2 . 30899 1 391 . 1 . 1 39 39 THR N N 15 113.723 0.300 . 1 . . . . A 459 THR N . 30899 1 392 . 1 . 1 40 40 CYS H H 1 9.742 0.020 . 1 . . . . A 460 CYS H . 30899 1 393 . 1 . 1 40 40 CYS HA H 1 5.450 0.020 . 1 . . . . A 460 CYS HA . 30899 1 394 . 1 . 1 40 40 CYS HB2 H 1 3.682 0.020 . 2 . . . . A 460 CYS HB2 . 30899 1 395 . 1 . 1 40 40 CYS HB3 H 1 3.015 0.020 . 2 . . . . A 460 CYS HB3 . 30899 1 396 . 1 . 1 40 40 CYS CA C 13 58.355 0.300 . 1 . . . . A 460 CYS CA . 30899 1 397 . 1 . 1 40 40 CYS CB C 13 34.134 0.300 . 1 . . . . A 460 CYS CB . 30899 1 398 . 1 . 1 40 40 CYS N N 15 119.314 0.300 . 1 . . . . A 460 CYS N . 30899 1 399 . 1 . 1 41 41 PHE H H 1 9.263 0.020 . 1 . . . . A 461 PHE H . 30899 1 400 . 1 . 1 41 41 PHE HA H 1 3.900 0.020 . 1 . . . . A 461 PHE HA . 30899 1 401 . 1 . 1 41 41 PHE HB2 H 1 2.921 0.020 . 2 . . . . A 461 PHE HB2 . 30899 1 402 . 1 . 1 41 41 PHE HB3 H 1 2.889 0.020 . 2 . . . . A 461 PHE HB3 . 30899 1 403 . 1 . 1 41 41 PHE HD1 H 1 6.875 0.020 . 3 . . . . A 461 PHE HD1 . 30899 1 404 . 1 . 1 41 41 PHE HD2 H 1 7.024 0.020 . 3 . . . . A 461 PHE HD2 . 30899 1 405 . 1 . 1 41 41 PHE HE1 H 1 6.879 0.020 . 3 . . . . A 461 PHE HE1 . 30899 1 406 . 1 . 1 41 41 PHE HZ H 1 7.552 0.020 . 1 . . . . A 461 PHE HZ . 30899 1 407 . 1 . 1 41 41 PHE CA C 13 62.436 0.300 . 1 . . . . A 461 PHE CA . 30899 1 408 . 1 . 1 41 41 PHE CB C 13 38.787 0.300 . 1 . . . . A 461 PHE CB . 30899 1 409 . 1 . 1 41 41 PHE CD1 C 13 131.899 0.300 . 3 . . . . A 461 PHE CD1 . 30899 1 410 . 1 . 1 41 41 PHE CD2 C 13 131.738 0.300 . 3 . . . . A 461 PHE CD2 . 30899 1 411 . 1 . 1 41 41 PHE CE1 C 13 132.007 0.300 . 3 . . . . A 461 PHE CE1 . 30899 1 412 . 1 . 1 41 41 PHE CZ C 13 127.017 0.300 . 1 . . . . A 461 PHE CZ . 30899 1 413 . 1 . 1 41 41 PHE N N 15 123.256 0.300 . 1 . . . . A 461 PHE N . 30899 1 414 . 1 . 1 42 42 HIS H H 1 8.256 0.020 . 1 . . . . A 462 HIS H . 30899 1 415 . 1 . 1 42 42 HIS HA H 1 3.870 0.020 . 1 . . . . A 462 HIS HA . 30899 1 416 . 1 . 1 42 42 HIS HB2 H 1 3.349 0.020 . 2 . . . . A 462 HIS HB2 . 30899 1 417 . 1 . 1 42 42 HIS HB3 H 1 3.249 0.020 . 2 . . . . A 462 HIS HB3 . 30899 1 418 . 1 . 1 42 42 HIS HD2 H 1 7.060 0.020 . 1 . . . . A 462 HIS HD2 . 30899 1 419 . 1 . 1 42 42 HIS HE1 H 1 7.298 0.020 . 1 . . . . A 462 HIS HE1 . 30899 1 420 . 1 . 1 42 42 HIS CA C 13 62.192 0.300 . 1 . . . . A 462 HIS CA . 30899 1 421 . 1 . 1 42 42 HIS CB C 13 30.569 0.300 . 1 . . . . A 462 HIS CB . 30899 1 422 . 1 . 1 42 42 HIS CD2 C 13 120.237 0.300 . 1 . . . . A 462 HIS CD2 . 30899 1 423 . 1 . 1 42 42 HIS CE1 C 13 139.526 0.300 . 1 . . . . A 462 HIS CE1 . 30899 1 424 . 1 . 1 42 42 HIS N N 15 119.521 0.300 . 1 . . . . A 462 HIS N . 30899 1 425 . 1 . 1 43 43 CYS H H 1 9.716 0.020 . 1 . . . . A 463 CYS H . 30899 1 426 . 1 . 1 43 43 CYS HA H 1 3.808 0.020 . 1 . . . . A 463 CYS HA . 30899 1 427 . 1 . 1 43 43 CYS HB2 H 1 3.017 0.020 . 2 . . . . A 463 CYS HB2 . 30899 1 428 . 1 . 1 43 43 CYS HB3 H 1 2.825 0.020 . 2 . . . . A 463 CYS HB3 . 30899 1 429 . 1 . 1 43 43 CYS CA C 13 65.651 0.300 . 1 . . . . A 463 CYS CA . 30899 1 430 . 1 . 1 43 43 CYS CB C 13 29.643 0.300 . 1 . . . . A 463 CYS CB . 30899 1 431 . 1 . 1 43 43 CYS N N 15 123.740 0.300 . 1 . . . . A 463 CYS N . 30899 1 432 . 1 . 1 44 44 ALA H H 1 8.170 0.020 . 1 . . . . A 464 ALA H . 30899 1 433 . 1 . 1 44 44 ALA HA H 1 3.801 0.020 . 1 . . . . A 464 ALA HA . 30899 1 434 . 1 . 1 44 44 ALA HB1 H 1 1.259 0.020 . 1 . . . . A 464 ALA HB1 . 30899 1 435 . 1 . 1 44 44 ALA HB2 H 1 1.259 0.020 . 1 . . . . A 464 ALA HB2 . 30899 1 436 . 1 . 1 44 44 ALA HB3 H 1 1.259 0.020 . 1 . . . . A 464 ALA HB3 . 30899 1 437 . 1 . 1 44 44 ALA CA C 13 55.795 0.300 . 1 . . . . A 464 ALA CA . 30899 1 438 . 1 . 1 44 44 ALA CB C 13 18.369 0.300 . 1 . . . . A 464 ALA CB . 30899 1 439 . 1 . 1 44 44 ALA N N 15 121.605 0.300 . 1 . . . . A 464 ALA N . 30899 1 440 . 1 . 1 45 45 ARG H H 1 8.102 0.020 . 1 . . . . A 465 ARG H . 30899 1 441 . 1 . 1 45 45 ARG HA H 1 3.565 0.020 . 1 . . . . A 465 ARG HA . 30899 1 442 . 1 . 1 45 45 ARG HB2 H 1 1.353 0.020 . 2 . . . . A 465 ARG HB2 . 30899 1 443 . 1 . 1 45 45 ARG HB3 H 1 1.449 0.020 . 2 . . . . A 465 ARG HB3 . 30899 1 444 . 1 . 1 45 45 ARG HG2 H 1 1.097 0.020 . 2 . . . . A 465 ARG HG2 . 30899 1 445 . 1 . 1 45 45 ARG HG3 H 1 1.039 0.020 . 2 . . . . A 465 ARG HG3 . 30899 1 446 . 1 . 1 45 45 ARG HD2 H 1 2.721 0.020 . 2 . . . . A 465 ARG HD2 . 30899 1 447 . 1 . 1 45 45 ARG HD3 H 1 2.625 0.020 . 2 . . . . A 465 ARG HD3 . 30899 1 448 . 1 . 1 45 45 ARG CA C 13 59.543 0.300 . 1 . . . . A 465 ARG CA . 30899 1 449 . 1 . 1 45 45 ARG CB C 13 29.486 0.300 . 1 . . . . A 465 ARG CB . 30899 1 450 . 1 . 1 45 45 ARG CG C 13 26.947 0.300 . 1 . . . . A 465 ARG CG . 30899 1 451 . 1 . 1 45 45 ARG CD C 13 43.423 0.300 . 1 . . . . A 465 ARG CD . 30899 1 452 . 1 . 1 45 45 ARG N N 15 116.587 0.300 . 1 . . . . A 465 ARG N . 30899 1 453 . 1 . 1 46 46 ARG H H 1 7.469 0.020 . 1 . . . . A 466 ARG H . 30899 1 454 . 1 . 1 46 46 ARG HA H 1 3.788 0.020 . 1 . . . . A 466 ARG HA . 30899 1 455 . 1 . 1 46 46 ARG HB2 H 1 1.868 0.020 . 2 . . . . A 466 ARG HB2 . 30899 1 456 . 1 . 1 46 46 ARG HB3 H 1 1.708 0.020 . 2 . . . . A 466 ARG HB3 . 30899 1 457 . 1 . 1 46 46 ARG HG2 H 1 1.563 0.020 . 2 . . . . A 466 ARG HG2 . 30899 1 458 . 1 . 1 46 46 ARG HG3 H 1 1.424 0.020 . 2 . . . . A 466 ARG HG3 . 30899 1 459 . 1 . 1 46 46 ARG HD2 H 1 3.108 0.020 . 2 . . . . A 466 ARG HD2 . 30899 1 460 . 1 . 1 46 46 ARG HD3 H 1 2.997 0.020 . 2 . . . . A 466 ARG HD3 . 30899 1 461 . 1 . 1 46 46 ARG CA C 13 59.924 0.300 . 1 . . . . A 466 ARG CA . 30899 1 462 . 1 . 1 46 46 ARG CB C 13 30.008 0.300 . 1 . . . . A 466 ARG CB . 30899 1 463 . 1 . 1 46 46 ARG CG C 13 27.490 0.300 . 1 . . . . A 466 ARG CG . 30899 1 464 . 1 . 1 46 46 ARG CD C 13 43.546 0.300 . 1 . . . . A 466 ARG CD . 30899 1 465 . 1 . 1 46 46 ARG N N 15 120.684 0.300 . 1 . . . . A 466 ARG N . 30899 1 466 . 1 . 1 47 47 LEU H H 1 8.031 0.020 . 1 . . . . A 467 LEU H . 30899 1 467 . 1 . 1 47 47 LEU HA H 1 3.840 0.020 . 1 . . . . A 467 LEU HA . 30899 1 468 . 1 . 1 47 47 LEU HB2 H 1 1.901 0.020 . 2 . . . . A 467 LEU HB2 . 30899 1 469 . 1 . 1 47 47 LEU HB3 H 1 1.086 0.020 . 2 . . . . A 467 LEU HB3 . 30899 1 470 . 1 . 1 47 47 LEU HG H 1 1.739 0.020 . 1 . . . . A 467 LEU HG . 30899 1 471 . 1 . 1 47 47 LEU HD11 H 1 0.678 0.020 . 2 . . . . A 467 LEU HD11 . 30899 1 472 . 1 . 1 47 47 LEU HD12 H 1 0.678 0.020 . 2 . . . . A 467 LEU HD12 . 30899 1 473 . 1 . 1 47 47 LEU HD13 H 1 0.678 0.020 . 2 . . . . A 467 LEU HD13 . 30899 1 474 . 1 . 1 47 47 LEU HD21 H 1 0.678 0.020 . 2 . . . . A 467 LEU HD21 . 30899 1 475 . 1 . 1 47 47 LEU HD22 H 1 0.678 0.020 . 2 . . . . A 467 LEU HD22 . 30899 1 476 . 1 . 1 47 47 LEU HD23 H 1 0.678 0.020 . 2 . . . . A 467 LEU HD23 . 30899 1 477 . 1 . 1 47 47 LEU CA C 13 58.230 0.300 . 1 . . . . A 467 LEU CA . 30899 1 478 . 1 . 1 47 47 LEU CB C 13 41.645 0.300 . 1 . . . . A 467 LEU CB . 30899 1 479 . 1 . 1 47 47 LEU CG C 13 26.360 0.300 . 1 . . . . A 467 LEU CG . 30899 1 480 . 1 . 1 47 47 LEU CD1 C 13 22.669 0.300 . 2 . . . . A 467 LEU CD1 . 30899 1 481 . 1 . 1 47 47 LEU CD2 C 13 22.445 0.300 . 2 . . . . A 467 LEU CD2 . 30899 1 482 . 1 . 1 47 47 LEU N N 15 120.388 0.300 . 1 . . . . A 467 LEU N . 30899 1 483 . 1 . 1 48 48 LYS H H 1 7.871 0.020 . 1 . . . . A 468 LYS H . 30899 1 484 . 1 . 1 48 48 LYS HA H 1 3.868 0.020 . 1 . . . . A 468 LYS HA . 30899 1 485 . 1 . 1 48 48 LYS HB2 H 1 1.786 0.020 . 2 . . . . A 468 LYS HB2 . 30899 1 486 . 1 . 1 48 48 LYS HB3 H 1 1.786 0.020 . 2 . . . . A 468 LYS HB3 . 30899 1 487 . 1 . 1 48 48 LYS HG2 H 1 1.268 0.020 . 2 . . . . A 468 LYS HG2 . 30899 1 488 . 1 . 1 48 48 LYS HG3 H 1 1.268 0.020 . 2 . . . . A 468 LYS HG3 . 30899 1 489 . 1 . 1 48 48 LYS HD2 H 1 1.503 0.020 . 2 . . . . A 468 LYS HD2 . 30899 1 490 . 1 . 1 48 48 LYS HD3 H 1 1.503 0.020 . 2 . . . . A 468 LYS HD3 . 30899 1 491 . 1 . 1 48 48 LYS HE2 H 1 2.919 0.020 . 2 . . . . A 468 LYS HE2 . 30899 1 492 . 1 . 1 48 48 LYS HE3 H 1 2.919 0.020 . 2 . . . . A 468 LYS HE3 . 30899 1 493 . 1 . 1 48 48 LYS CA C 13 59.452 0.300 . 1 . . . . A 468 LYS CA . 30899 1 494 . 1 . 1 48 48 LYS CB C 13 32.186 0.300 . 1 . . . . A 468 LYS CB . 30899 1 495 . 1 . 1 48 48 LYS CG C 13 24.886 0.300 . 1 . . . . A 468 LYS CG . 30899 1 496 . 1 . 1 48 48 LYS CD C 13 29.200 0.300 . 1 . . . . A 468 LYS CD . 30899 1 497 . 1 . 1 48 48 LYS CE C 13 42.330 0.300 . 1 . . . . A 468 LYS CE . 30899 1 498 . 1 . 1 48 48 LYS N N 15 118.471 0.300 . 1 . . . . A 468 LYS N . 30899 1 499 . 1 . 1 49 49 LYS H H 1 8.199 0.020 . 1 . . . . A 469 LYS H . 30899 1 500 . 1 . 1 49 49 LYS HA H 1 3.935 0.020 . 1 . . . . A 469 LYS HA . 30899 1 501 . 1 . 1 49 49 LYS HB2 H 1 1.790 0.020 . 2 . . . . A 469 LYS HB2 . 30899 1 502 . 1 . 1 49 49 LYS HB3 H 1 1.790 0.020 . 2 . . . . A 469 LYS HB3 . 30899 1 503 . 1 . 1 49 49 LYS HG2 H 1 1.390 0.020 . 2 . . . . A 469 LYS HG2 . 30899 1 504 . 1 . 1 49 49 LYS HG3 H 1 1.436 0.020 . 2 . . . . A 469 LYS HG3 . 30899 1 505 . 1 . 1 49 49 LYS HD2 H 1 1.567 0.020 . 2 . . . . A 469 LYS HD2 . 30899 1 506 . 1 . 1 49 49 LYS HD3 H 1 1.567 0.020 . 2 . . . . A 469 LYS HD3 . 30899 1 507 . 1 . 1 49 49 LYS HE2 H 1 2.940 0.020 . 2 . . . . A 469 LYS HE2 . 30899 1 508 . 1 . 1 49 49 LYS HE3 H 1 2.940 0.020 . 2 . . . . A 469 LYS HE3 . 30899 1 509 . 1 . 1 49 49 LYS CA C 13 59.005 0.300 . 1 . . . . A 469 LYS CA . 30899 1 510 . 1 . 1 49 49 LYS CB C 13 32.328 0.300 . 1 . . . . A 469 LYS CB . 30899 1 511 . 1 . 1 49 49 LYS CG C 13 24.973 0.300 . 1 . . . . A 469 LYS CG . 30899 1 512 . 1 . 1 49 49 LYS CD C 13 29.270 0.300 . 1 . . . . A 469 LYS CD . 30899 1 513 . 1 . 1 49 49 LYS CE C 13 39.462 0.300 . 1 . . . . A 469 LYS CE . 30899 1 514 . 1 . 1 49 49 LYS N N 15 120.682 0.300 . 1 . . . . A 469 LYS N . 30899 1 515 . 1 . 1 50 50 ALA H H 1 7.576 0.020 . 1 . . . . A 470 ALA H . 30899 1 516 . 1 . 1 50 50 ALA HA H 1 4.234 0.020 . 1 . . . . A 470 ALA HA . 30899 1 517 . 1 . 1 50 50 ALA HB1 H 1 1.410 0.020 . 1 . . . . A 470 ALA HB1 . 30899 1 518 . 1 . 1 50 50 ALA HB2 H 1 1.410 0.020 . 1 . . . . A 470 ALA HB2 . 30899 1 519 . 1 . 1 50 50 ALA HB3 H 1 1.410 0.020 . 1 . . . . A 470 ALA HB3 . 30899 1 520 . 1 . 1 50 50 ALA CA C 13 52.541 0.300 . 1 . . . . A 470 ALA CA . 30899 1 521 . 1 . 1 50 50 ALA CB C 13 18.824 0.300 . 1 . . . . A 470 ALA CB . 30899 1 522 . 1 . 1 50 50 ALA N N 15 118.353 0.300 . 1 . . . . A 470 ALA N . 30899 1 523 . 1 . 1 51 51 GLY H H 1 7.859 0.020 . 1 . . . . A 471 GLY H . 30899 1 524 . 1 . 1 51 51 GLY HA2 H 1 3.965 0.020 . 2 . . . . A 471 GLY HA2 . 30899 1 525 . 1 . 1 51 51 GLY HA3 H 1 3.748 0.020 . 2 . . . . A 471 GLY HA3 . 30899 1 526 . 1 . 1 51 51 GLY CA C 13 45.830 0.300 . 1 . . . . A 471 GLY CA . 30899 1 527 . 1 . 1 51 51 GLY N N 15 107.817 0.300 . 1 . . . . A 471 GLY N . 30899 1 528 . 1 . 1 52 52 ALA H H 1 7.894 0.020 . 1 . . . . A 472 ALA H . 30899 1 529 . 1 . 1 52 52 ALA HA H 1 4.276 0.020 . 1 . . . . A 472 ALA HA . 30899 1 530 . 1 . 1 52 52 ALA HB1 H 1 1.343 0.020 . 1 . . . . A 472 ALA HB1 . 30899 1 531 . 1 . 1 52 52 ALA HB2 H 1 1.343 0.020 . 1 . . . . A 472 ALA HB2 . 30899 1 532 . 1 . 1 52 52 ALA HB3 H 1 1.343 0.020 . 1 . . . . A 472 ALA HB3 . 30899 1 533 . 1 . 1 52 52 ALA CA C 13 51.731 0.300 . 1 . . . . A 472 ALA CA . 30899 1 534 . 1 . 1 52 52 ALA CB C 13 20.613 0.300 . 1 . . . . A 472 ALA CB . 30899 1 535 . 1 . 1 52 52 ALA N N 15 122.362 0.300 . 1 . . . . A 472 ALA N . 30899 1 536 . 1 . 1 53 53 SER H H 1 7.890 0.020 . 1 . . . . A 473 SER H . 30899 1 537 . 1 . 1 53 53 SER HA H 1 4.369 0.020 . 1 . . . . A 473 SER HA . 30899 1 538 . 1 . 1 53 53 SER HB2 H 1 3.471 0.020 . 2 . . . . A 473 SER HB2 . 30899 1 539 . 1 . 1 53 53 SER HB3 H 1 3.334 0.020 . 2 . . . . A 473 SER HB3 . 30899 1 540 . 1 . 1 53 53 SER CA C 13 56.967 0.300 . 1 . . . . A 473 SER CA . 30899 1 541 . 1 . 1 53 53 SER CB C 13 64.987 0.300 . 1 . . . . A 473 SER CB . 30899 1 542 . 1 . 1 53 53 SER N N 15 113.236 0.300 . 1 . . . . A 473 SER N . 30899 1 543 . 1 . 1 54 54 CYS H H 1 8.765 0.020 . 1 . . . . A 474 CYS H . 30899 1 544 . 1 . 1 54 54 CYS HA H 1 4.310 0.020 . 1 . . . . A 474 CYS HA . 30899 1 545 . 1 . 1 54 54 CYS HB2 H 1 3.246 0.020 . 2 . . . . A 474 CYS HB2 . 30899 1 546 . 1 . 1 54 54 CYS HB3 H 1 2.939 0.020 . 2 . . . . A 474 CYS HB3 . 30899 1 547 . 1 . 1 54 54 CYS CA C 13 57.915 0.300 . 1 . . . . A 474 CYS CA . 30899 1 548 . 1 . 1 54 54 CYS CB C 13 30.949 0.300 . 1 . . . . A 474 CYS CB . 30899 1 549 . 1 . 1 54 54 CYS N N 15 121.258 0.300 . 1 . . . . A 474 CYS N . 30899 1 550 . 1 . 1 55 55 PRO HA H 1 4.220 0.020 . 1 . . . . A 475 PRO HA . 30899 1 551 . 1 . 1 55 55 PRO HB2 H 1 2.294 0.020 . 2 . . . . A 475 PRO HB2 . 30899 1 552 . 1 . 1 55 55 PRO HB3 H 1 1.769 0.020 . 2 . . . . A 475 PRO HB3 . 30899 1 553 . 1 . 1 55 55 PRO HG2 H 1 1.750 0.020 . 2 . . . . A 475 PRO HG2 . 30899 1 554 . 1 . 1 55 55 PRO HG3 H 1 1.606 0.020 . 2 . . . . A 475 PRO HG3 . 30899 1 555 . 1 . 1 55 55 PRO HD2 H 1 4.013 0.020 . 2 . . . . A 475 PRO HD2 . 30899 1 556 . 1 . 1 55 55 PRO HD3 H 1 3.664 0.020 . 2 . . . . A 475 PRO HD3 . 30899 1 557 . 1 . 1 55 55 PRO CA C 13 64.640 0.300 . 1 . . . . A 475 PRO CA . 30899 1 558 . 1 . 1 55 55 PRO CB C 13 32.294 0.300 . 1 . . . . A 475 PRO CB . 30899 1 559 . 1 . 1 55 55 PRO CG C 13 27.406 0.300 . 1 . . . . A 475 PRO CG . 30899 1 560 . 1 . 1 55 55 PRO CD C 13 51.229 0.300 . 1 . . . . A 475 PRO CD . 30899 1 561 . 1 . 1 56 56 ILE H H 1 8.066 0.020 . 1 . . . . A 476 ILE H . 30899 1 562 . 1 . 1 56 56 ILE HA H 1 3.923 0.020 . 1 . . . . A 476 ILE HA . 30899 1 563 . 1 . 1 56 56 ILE HB H 1 0.566 0.020 . 1 . . . . A 476 ILE HB . 30899 1 564 . 1 . 1 56 56 ILE HG12 H 1 1.171 0.020 . 2 . . . . A 476 ILE HG12 . 30899 1 565 . 1 . 1 56 56 ILE HG13 H 1 0.846 0.020 . 2 . . . . A 476 ILE HG13 . 30899 1 566 . 1 . 1 56 56 ILE HG21 H 1 0.537 0.020 . 1 . . . . A 476 ILE HG21 . 30899 1 567 . 1 . 1 56 56 ILE HG22 H 1 0.537 0.020 . 1 . . . . A 476 ILE HG22 . 30899 1 568 . 1 . 1 56 56 ILE HG23 H 1 0.537 0.020 . 1 . . . . A 476 ILE HG23 . 30899 1 569 . 1 . 1 56 56 ILE HD11 H 1 0.286 0.020 . 1 . . . . A 476 ILE HD11 . 30899 1 570 . 1 . 1 56 56 ILE HD12 H 1 0.286 0.020 . 1 . . . . A 476 ILE HD12 . 30899 1 571 . 1 . 1 56 56 ILE HD13 H 1 0.286 0.020 . 1 . . . . A 476 ILE HD13 . 30899 1 572 . 1 . 1 56 56 ILE CA C 13 60.255 0.300 . 1 . . . . A 476 ILE CA . 30899 1 573 . 1 . 1 56 56 ILE CB C 13 36.673 0.300 . 1 . . . . A 476 ILE CB . 30899 1 574 . 1 . 1 56 56 ILE CG1 C 13 27.190 0.300 . 1 . . . . A 476 ILE CG1 . 30899 1 575 . 1 . 1 56 56 ILE CG2 C 13 8.783 0.300 . 1 . . . . A 476 ILE CG2 . 30899 1 576 . 1 . 1 56 56 ILE CD1 C 13 16.929 0.300 . 1 . . . . A 476 ILE CD1 . 30899 1 577 . 1 . 1 56 56 ILE N N 15 116.906 0.300 . 1 . . . . A 476 ILE N . 30899 1 578 . 1 . 1 57 57 CYS H H 1 7.099 0.020 . 1 . . . . A 477 CYS H . 30899 1 579 . 1 . 1 57 57 CYS HA H 1 4.727 0.020 . 1 . . . . A 477 CYS HA . 30899 1 580 . 1 . 1 57 57 CYS HB2 H 1 3.083 0.020 . 2 . . . . A 477 CYS HB2 . 30899 1 581 . 1 . 1 57 57 CYS HB3 H 1 2.435 0.020 . 2 . . . . A 477 CYS HB3 . 30899 1 582 . 1 . 1 57 57 CYS CA C 13 58.290 0.300 . 1 . . . . A 477 CYS CA . 30899 1 583 . 1 . 1 57 57 CYS CB C 13 32.421 0.300 . 1 . . . . A 477 CYS CB . 30899 1 584 . 1 . 1 57 57 CYS N N 15 115.186 0.300 . 1 . . . . A 477 CYS N . 30899 1 585 . 1 . 1 58 58 LYS H H 1 7.933 0.020 . 1 . . . . A 478 LYS H . 30899 1 586 . 1 . 1 58 58 LYS HA H 1 4.002 0.020 . 1 . . . . A 478 LYS HA . 30899 1 587 . 1 . 1 58 58 LYS HB2 H 1 1.940 0.020 . 2 . . . . A 478 LYS HB2 . 30899 1 588 . 1 . 1 58 58 LYS HB3 H 1 1.940 0.020 . 2 . . . . A 478 LYS HB3 . 30899 1 589 . 1 . 1 58 58 LYS HG2 H 1 1.194 0.020 . 2 . . . . A 478 LYS HG2 . 30899 1 590 . 1 . 1 58 58 LYS HG3 H 1 1.080 0.020 . 2 . . . . A 478 LYS HG3 . 30899 1 591 . 1 . 1 58 58 LYS HD2 H 1 1.456 0.020 . 2 . . . . A 478 LYS HD2 . 30899 1 592 . 1 . 1 58 58 LYS HD3 H 1 1.456 0.020 . 2 . . . . A 478 LYS HD3 . 30899 1 593 . 1 . 1 58 58 LYS HE2 H 1 2.784 0.020 . 2 . . . . A 478 LYS HE2 . 30899 1 594 . 1 . 1 58 58 LYS HE3 H 1 2.779 0.020 . 2 . . . . A 478 LYS HE3 . 30899 1 595 . 1 . 1 58 58 LYS CA C 13 57.918 0.300 . 1 . . . . A 478 LYS CA . 30899 1 596 . 1 . 1 58 58 LYS CB C 13 28.409 0.300 . 1 . . . . A 478 LYS CB . 30899 1 597 . 1 . 1 58 58 LYS CG C 13 25.093 0.300 . 1 . . . . A 478 LYS CG . 30899 1 598 . 1 . 1 58 58 LYS CD C 13 28.410 0.300 . 1 . . . . A 478 LYS CD . 30899 1 599 . 1 . 1 58 58 LYS CE C 13 42.731 0.300 . 1 . . . . A 478 LYS CE . 30899 1 600 . 1 . 1 58 58 LYS N N 15 116.600 0.300 . 1 . . . . A 478 LYS N . 30899 1 601 . 1 . 1 59 59 LYS H H 1 7.445 0.020 . 1 . . . . A 479 LYS H . 30899 1 602 . 1 . 1 59 59 LYS HA H 1 4.266 0.020 . 1 . . . . A 479 LYS HA . 30899 1 603 . 1 . 1 59 59 LYS HB2 H 1 1.605 0.020 . 2 . . . . A 479 LYS HB2 . 30899 1 604 . 1 . 1 59 59 LYS HB3 H 1 1.378 0.020 . 2 . . . . A 479 LYS HB3 . 30899 1 605 . 1 . 1 59 59 LYS HG2 H 1 1.386 0.020 . 2 . . . . A 479 LYS HG2 . 30899 1 606 . 1 . 1 59 59 LYS HG3 H 1 1.062 0.020 . 2 . . . . A 479 LYS HG3 . 30899 1 607 . 1 . 1 59 59 LYS HE2 H 1 2.928 0.020 . 2 . . . . A 479 LYS HE2 . 30899 1 608 . 1 . 1 59 59 LYS HE3 H 1 2.928 0.020 . 2 . . . . A 479 LYS HE3 . 30899 1 609 . 1 . 1 59 59 LYS CA C 13 56.774 0.300 . 1 . . . . A 479 LYS CA . 30899 1 610 . 1 . 1 59 59 LYS CB C 13 33.501 0.300 . 1 . . . . A 479 LYS CB . 30899 1 611 . 1 . 1 59 59 LYS CG C 13 24.810 0.300 . 1 . . . . A 479 LYS CG . 30899 1 612 . 1 . 1 59 59 LYS CD C 13 26.567 0.300 . 1 . . . . A 479 LYS CD . 30899 1 613 . 1 . 1 59 59 LYS CE C 13 42.935 0.300 . 1 . . . . A 479 LYS CE . 30899 1 614 . 1 . 1 59 59 LYS N N 15 119.174 0.300 . 1 . . . . A 479 LYS N . 30899 1 615 . 1 . 1 60 60 GLU H H 1 8.280 0.020 . 1 . . . . A 480 GLU H . 30899 1 616 . 1 . 1 60 60 GLU HA H 1 3.872 0.020 . 1 . . . . A 480 GLU HA . 30899 1 617 . 1 . 1 60 60 GLU HB2 H 1 1.826 0.020 . 2 . . . . A 480 GLU HB2 . 30899 1 618 . 1 . 1 60 60 GLU HB3 H 1 1.826 0.020 . 2 . . . . A 480 GLU HB3 . 30899 1 619 . 1 . 1 60 60 GLU HG2 H 1 2.204 0.020 . 2 . . . . A 480 GLU HG2 . 30899 1 620 . 1 . 1 60 60 GLU HG3 H 1 1.951 0.020 . 2 . . . . A 480 GLU HG3 . 30899 1 621 . 1 . 1 60 60 GLU CA C 13 57.176 0.300 . 1 . . . . A 480 GLU CA . 30899 1 622 . 1 . 1 60 60 GLU CB C 13 30.026 0.300 . 1 . . . . A 480 GLU CB . 30899 1 623 . 1 . 1 60 60 GLU CG C 13 36.445 0.300 . 1 . . . . A 480 GLU CG . 30899 1 624 . 1 . 1 60 60 GLU N N 15 120.453 0.300 . 1 . . . . A 480 GLU N . 30899 1 625 . 1 . 1 61 61 ILE H H 1 8.668 0.020 . 1 . . . . A 481 ILE H . 30899 1 626 . 1 . 1 61 61 ILE HA H 1 3.631 0.020 . 1 . . . . A 481 ILE HA . 30899 1 627 . 1 . 1 61 61 ILE HB H 1 1.722 0.020 . 1 . . . . A 481 ILE HB . 30899 1 628 . 1 . 1 61 61 ILE HG12 H 1 0.701 0.020 . 2 . . . . A 481 ILE HG12 . 30899 1 629 . 1 . 1 61 61 ILE HG13 H 1 0.828 0.020 . 2 . . . . A 481 ILE HG13 . 30899 1 630 . 1 . 1 61 61 ILE HG21 H 1 0.660 0.020 . 1 . . . . A 481 ILE HG21 . 30899 1 631 . 1 . 1 61 61 ILE HG22 H 1 0.660 0.020 . 1 . . . . A 481 ILE HG22 . 30899 1 632 . 1 . 1 61 61 ILE HG23 H 1 0.660 0.020 . 1 . . . . A 481 ILE HG23 . 30899 1 633 . 1 . 1 61 61 ILE HD11 H 1 0.542 0.020 . 1 . . . . A 481 ILE HD11 . 30899 1 634 . 1 . 1 61 61 ILE HD12 H 1 0.542 0.020 . 1 . . . . A 481 ILE HD12 . 30899 1 635 . 1 . 1 61 61 ILE HD13 H 1 0.542 0.020 . 1 . . . . A 481 ILE HD13 . 30899 1 636 . 1 . 1 61 61 ILE CA C 13 62.337 0.300 . 1 . . . . A 481 ILE CA . 30899 1 637 . 1 . 1 61 61 ILE CB C 13 38.157 0.300 . 1 . . . . A 481 ILE CB . 30899 1 638 . 1 . 1 61 61 ILE CG1 C 13 27.490 0.300 . 1 . . . . A 481 ILE CG1 . 30899 1 639 . 1 . 1 61 61 ILE CG2 C 13 18.487 0.300 . 1 . . . . A 481 ILE CG2 . 30899 1 640 . 1 . 1 61 61 ILE CD1 C 13 14.308 0.300 . 1 . . . . A 481 ILE CD1 . 30899 1 641 . 1 . 1 61 61 ILE N N 15 122.904 0.300 . 1 . . . . A 481 ILE N . 30899 1 642 . 1 . 1 62 62 GLN H H 1 8.588 0.020 . 1 . . . . A 482 GLN H . 30899 1 643 . 1 . 1 62 62 GLN HA H 1 4.238 0.020 . 1 . . . . A 482 GLN HA . 30899 1 644 . 1 . 1 62 62 GLN HB2 H 1 2.086 0.020 . 2 . . . . A 482 GLN HB2 . 30899 1 645 . 1 . 1 62 62 GLN HB3 H 1 1.941 0.020 . 2 . . . . A 482 GLN HB3 . 30899 1 646 . 1 . 1 62 62 GLN HG2 H 1 2.446 0.020 . 2 . . . . A 482 GLN HG2 . 30899 1 647 . 1 . 1 62 62 GLN HG3 H 1 2.285 0.020 . 2 . . . . A 482 GLN HG3 . 30899 1 648 . 1 . 1 62 62 GLN CA C 13 58.259 0.300 . 1 . . . . A 482 GLN CA . 30899 1 649 . 1 . 1 62 62 GLN CB C 13 30.050 0.300 . 1 . . . . A 482 GLN CB . 30899 1 650 . 1 . 1 62 62 GLN CG C 13 34.507 0.300 . 1 . . . . A 482 GLN CG . 30899 1 651 . 1 . 1 62 62 GLN N N 15 127.819 0.300 . 1 . . . . A 482 GLN N . 30899 1 652 . 1 . 1 63 63 LEU H H 1 7.491 0.020 . 1 . . . . A 483 LEU H . 30899 1 653 . 1 . 1 63 63 LEU HA H 1 4.510 0.020 . 1 . . . . A 483 LEU HA . 30899 1 654 . 1 . 1 63 63 LEU HB2 H 1 1.368 0.020 . 2 . . . . A 483 LEU HB2 . 30899 1 655 . 1 . 1 63 63 LEU HB3 H 1 1.275 0.020 . 2 . . . . A 483 LEU HB3 . 30899 1 656 . 1 . 1 63 63 LEU HG H 1 1.278 0.020 . 1 . . . . A 483 LEU HG . 30899 1 657 . 1 . 1 63 63 LEU HD11 H 1 0.777 0.020 . 2 . . . . A 483 LEU HD11 . 30899 1 658 . 1 . 1 63 63 LEU HD12 H 1 0.777 0.020 . 2 . . . . A 483 LEU HD12 . 30899 1 659 . 1 . 1 63 63 LEU HD13 H 1 0.777 0.020 . 2 . . . . A 483 LEU HD13 . 30899 1 660 . 1 . 1 63 63 LEU HD21 H 1 0.706 0.020 . 2 . . . . A 483 LEU HD21 . 30899 1 661 . 1 . 1 63 63 LEU HD22 H 1 0.706 0.020 . 2 . . . . A 483 LEU HD22 . 30899 1 662 . 1 . 1 63 63 LEU HD23 H 1 0.706 0.020 . 2 . . . . A 483 LEU HD23 . 30899 1 663 . 1 . 1 63 63 LEU CA C 13 54.416 0.300 . 1 . . . . A 483 LEU CA . 30899 1 664 . 1 . 1 63 63 LEU CB C 13 46.859 0.300 . 1 . . . . A 483 LEU CB . 30899 1 665 . 1 . 1 63 63 LEU CG C 13 27.121 0.300 . 1 . . . . A 483 LEU CG . 30899 1 666 . 1 . 1 63 63 LEU CD1 C 13 24.583 0.300 . 2 . . . . A 483 LEU CD1 . 30899 1 667 . 1 . 1 63 63 LEU CD2 C 13 25.122 0.300 . 2 . . . . A 483 LEU CD2 . 30899 1 668 . 1 . 1 63 63 LEU N N 15 117.371 0.300 . 1 . . . . A 483 LEU N . 30899 1 669 . 1 . 1 64 64 VAL H H 1 8.022 0.020 . 1 . . . . A 484 VAL H . 30899 1 670 . 1 . 1 64 64 VAL HA H 1 4.901 0.020 . 1 . . . . A 484 VAL HA . 30899 1 671 . 1 . 1 64 64 VAL HB H 1 1.684 0.020 . 1 . . . . A 484 VAL HB . 30899 1 672 . 1 . 1 64 64 VAL HG11 H 1 0.611 0.020 . 2 . . . . A 484 VAL HG11 . 30899 1 673 . 1 . 1 64 64 VAL HG12 H 1 0.611 0.020 . 2 . . . . A 484 VAL HG12 . 30899 1 674 . 1 . 1 64 64 VAL HG13 H 1 0.611 0.020 . 2 . . . . A 484 VAL HG13 . 30899 1 675 . 1 . 1 64 64 VAL HG21 H 1 0.611 0.020 . 2 . . . . A 484 VAL HG21 . 30899 1 676 . 1 . 1 64 64 VAL HG22 H 1 0.611 0.020 . 2 . . . . A 484 VAL HG22 . 30899 1 677 . 1 . 1 64 64 VAL HG23 H 1 0.611 0.020 . 2 . . . . A 484 VAL HG23 . 30899 1 678 . 1 . 1 64 64 VAL CA C 13 61.044 0.300 . 1 . . . . A 484 VAL CA . 30899 1 679 . 1 . 1 64 64 VAL CB C 13 33.729 0.300 . 1 . . . . A 484 VAL CB . 30899 1 680 . 1 . 1 64 64 VAL CG1 C 13 23.454 0.300 . 2 . . . . A 484 VAL CG1 . 30899 1 681 . 1 . 1 64 64 VAL CG2 C 13 21.514 0.300 . 2 . . . . A 484 VAL CG2 . 30899 1 682 . 1 . 1 64 64 VAL N N 15 120.112 0.300 . 1 . . . . A 484 VAL N . 30899 1 683 . 1 . 1 65 65 ILE H H 1 8.157 0.020 . 1 . . . . A 485 ILE H . 30899 1 684 . 1 . 1 65 65 ILE HA H 1 4.420 0.020 . 1 . . . . A 485 ILE HA . 30899 1 685 . 1 . 1 65 65 ILE HB H 1 1.423 0.020 . 1 . . . . A 485 ILE HB . 30899 1 686 . 1 . 1 65 65 ILE HG12 H 1 1.048 0.020 . 2 . . . . A 485 ILE HG12 . 30899 1 687 . 1 . 1 65 65 ILE HG13 H 1 1.048 0.020 . 2 . . . . A 485 ILE HG13 . 30899 1 688 . 1 . 1 65 65 ILE HG21 H 1 0.400 0.020 . 1 . . . . A 485 ILE HG21 . 30899 1 689 . 1 . 1 65 65 ILE HG22 H 1 0.400 0.020 . 1 . . . . A 485 ILE HG22 . 30899 1 690 . 1 . 1 65 65 ILE HG23 H 1 0.400 0.020 . 1 . . . . A 485 ILE HG23 . 30899 1 691 . 1 . 1 65 65 ILE HD11 H 1 0.561 0.020 . 1 . . . . A 485 ILE HD11 . 30899 1 692 . 1 . 1 65 65 ILE HD12 H 1 0.561 0.020 . 1 . . . . A 485 ILE HD12 . 30899 1 693 . 1 . 1 65 65 ILE HD13 H 1 0.561 0.020 . 1 . . . . A 485 ILE HD13 . 30899 1 694 . 1 . 1 65 65 ILE CA C 13 56.205 0.300 . 1 . . . . A 485 ILE CA . 30899 1 695 . 1 . 1 65 65 ILE CB C 13 41.599 0.300 . 1 . . . . A 485 ILE CB . 30899 1 696 . 1 . 1 65 65 ILE CG1 C 13 27.024 0.300 . 1 . . . . A 485 ILE CG1 . 30899 1 697 . 1 . 1 65 65 ILE CG2 C 13 17.931 0.300 . 1 . . . . A 485 ILE CG2 . 30899 1 698 . 1 . 1 65 65 ILE CD1 C 13 11.065 0.300 . 1 . . . . A 485 ILE CD1 . 30899 1 699 . 1 . 1 65 65 ILE N N 15 123.984 0.300 . 1 . . . . A 485 ILE N . 30899 1 700 . 1 . 1 66 66 LYS H H 1 7.602 0.020 . 1 . . . . A 486 LYS H . 30899 1 701 . 1 . 1 66 66 LYS HA H 1 4.382 0.020 . 1 . . . . A 486 LYS HA . 30899 1 702 . 1 . 1 66 66 LYS HB2 H 1 1.129 0.020 . 2 . . . . A 486 LYS HB2 . 30899 1 703 . 1 . 1 66 66 LYS HB3 H 1 0.004 0.020 . 2 . . . . A 486 LYS HB3 . 30899 1 704 . 1 . 1 66 66 LYS HG2 H 1 1.074 0.020 . 2 . . . . A 486 LYS HG2 . 30899 1 705 . 1 . 1 66 66 LYS HG3 H 1 0.873 0.020 . 2 . . . . A 486 LYS HG3 . 30899 1 706 . 1 . 1 66 66 LYS HD2 H 1 0.504 0.020 . 2 . . . . A 486 LYS HD2 . 30899 1 707 . 1 . 1 66 66 LYS HD3 H 1 0.717 0.020 . 2 . . . . A 486 LYS HD3 . 30899 1 708 . 1 . 1 66 66 LYS HE2 H 1 2.919 0.020 . 2 . . . . A 486 LYS HE2 . 30899 1 709 . 1 . 1 66 66 LYS HE3 H 1 2.919 0.020 . 2 . . . . A 486 LYS HE3 . 30899 1 710 . 1 . 1 66 66 LYS CA C 13 55.409 0.300 . 1 . . . . A 486 LYS CA . 30899 1 711 . 1 . 1 66 66 LYS CB C 13 31.882 0.300 . 1 . . . . A 486 LYS CB . 30899 1 712 . 1 . 1 66 66 LYS CG C 13 29.130 0.300 . 1 . . . . A 486 LYS CG . 30899 1 713 . 1 . 1 66 66 LYS CD C 13 25.366 0.300 . 1 . . . . A 486 LYS CD . 30899 1 714 . 1 . 1 66 66 LYS CE C 13 40.512 0.300 . 1 . . . . A 486 LYS CE . 30899 1 715 . 1 . 1 66 66 LYS N N 15 128.937 0.300 . 1 . . . . A 486 LYS N . 30899 1 716 . 1 . 1 67 67 VAL H H 1 8.923 0.020 . 1 . . . . A 487 VAL H . 30899 1 717 . 1 . 1 67 67 VAL HA H 1 3.866 0.020 . 1 . . . . A 487 VAL HA . 30899 1 718 . 1 . 1 67 67 VAL HB H 1 1.608 0.020 . 1 . . . . A 487 VAL HB . 30899 1 719 . 1 . 1 67 67 VAL HG11 H 1 0.631 0.020 . 2 . . . . A 487 VAL HG11 . 30899 1 720 . 1 . 1 67 67 VAL HG12 H 1 0.631 0.020 . 2 . . . . A 487 VAL HG12 . 30899 1 721 . 1 . 1 67 67 VAL HG13 H 1 0.631 0.020 . 2 . . . . A 487 VAL HG13 . 30899 1 722 . 1 . 1 67 67 VAL HG21 H 1 0.631 0.020 . 2 . . . . A 487 VAL HG21 . 30899 1 723 . 1 . 1 67 67 VAL HG22 H 1 0.631 0.020 . 2 . . . . A 487 VAL HG22 . 30899 1 724 . 1 . 1 67 67 VAL HG23 H 1 0.631 0.020 . 2 . . . . A 487 VAL HG23 . 30899 1 725 . 1 . 1 67 67 VAL CA C 13 62.303 0.300 . 1 . . . . A 487 VAL CA . 30899 1 726 . 1 . 1 67 67 VAL CB C 13 33.652 0.300 . 1 . . . . A 487 VAL CB . 30899 1 727 . 1 . 1 67 67 VAL CG1 C 13 24.230 0.300 . 2 . . . . A 487 VAL CG1 . 30899 1 728 . 1 . 1 67 67 VAL CG2 C 13 22.833 0.300 . 2 . . . . A 487 VAL CG2 . 30899 1 729 . 1 . 1 67 67 VAL N N 15 128.801 0.300 . 1 . . . . A 487 VAL N . 30899 1 730 . 1 . 1 68 68 PHE H H 1 8.424 0.020 . 1 . . . . A 488 PHE H . 30899 1 731 . 1 . 1 68 68 PHE HA H 1 4.815 0.020 . 1 . . . . A 488 PHE HA . 30899 1 732 . 1 . 1 68 68 PHE HB2 H 1 3.270 0.020 . 2 . . . . A 488 PHE HB2 . 30899 1 733 . 1 . 1 68 68 PHE HB3 H 1 2.552 0.020 . 2 . . . . A 488 PHE HB3 . 30899 1 734 . 1 . 1 68 68 PHE HD1 H 1 7.069 0.020 . 3 . . . . A 488 PHE HD1 . 30899 1 735 . 1 . 1 68 68 PHE HD2 H 1 7.238 0.020 . 3 . . . . A 488 PHE HD2 . 30899 1 736 . 1 . 1 68 68 PHE HE1 H 1 6.884 0.020 . 3 . . . . A 488 PHE HE1 . 30899 1 737 . 1 . 1 68 68 PHE HE2 H 1 7.222 0.020 . 3 . . . . A 488 PHE HE2 . 30899 1 738 . 1 . 1 68 68 PHE CA C 13 57.365 0.300 . 1 . . . . A 488 PHE CA . 30899 1 739 . 1 . 1 68 68 PHE CB C 13 40.599 0.300 . 1 . . . . A 488 PHE CB . 30899 1 740 . 1 . 1 68 68 PHE CD1 C 13 133.286 0.300 . 3 . . . . A 488 PHE CD1 . 30899 1 741 . 1 . 1 68 68 PHE CD2 C 13 129.717 0.300 . 3 . . . . A 488 PHE CD2 . 30899 1 742 . 1 . 1 68 68 PHE CE1 C 13 131.970 0.300 . 3 . . . . A 488 PHE CE1 . 30899 1 743 . 1 . 1 68 68 PHE CE2 C 13 131.962 0.300 . 3 . . . . A 488 PHE CE2 . 30899 1 744 . 1 . 1 68 68 PHE N N 15 125.260 0.300 . 1 . . . . A 488 PHE N . 30899 1 745 . 1 . 1 69 69 ILE H H 1 8.710 0.020 . 1 . . . . A 489 ILE H . 30899 1 746 . 1 . 1 69 69 ILE HA H 1 4.260 0.020 . 1 . . . . A 489 ILE HA . 30899 1 747 . 1 . 1 69 69 ILE HB H 1 2.115 0.020 . 1 . . . . A 489 ILE HB . 30899 1 748 . 1 . 1 69 69 ILE HG12 H 1 1.050 0.020 . 2 . . . . A 489 ILE HG12 . 30899 1 749 . 1 . 1 69 69 ILE HG13 H 1 1.271 0.020 . 2 . . . . A 489 ILE HG13 . 30899 1 750 . 1 . 1 69 69 ILE HG21 H 1 0.861 0.020 . 1 . . . . A 489 ILE HG21 . 30899 1 751 . 1 . 1 69 69 ILE HG22 H 1 0.861 0.020 . 1 . . . . A 489 ILE HG22 . 30899 1 752 . 1 . 1 69 69 ILE HG23 H 1 0.861 0.020 . 1 . . . . A 489 ILE HG23 . 30899 1 753 . 1 . 1 69 69 ILE HD11 H 1 0.836 0.020 . 1 . . . . A 489 ILE HD11 . 30899 1 754 . 1 . 1 69 69 ILE HD12 H 1 0.836 0.020 . 1 . . . . A 489 ILE HD12 . 30899 1 755 . 1 . 1 69 69 ILE HD13 H 1 0.836 0.020 . 1 . . . . A 489 ILE HD13 . 30899 1 756 . 1 . 1 69 69 ILE CA C 13 61.382 0.300 . 1 . . . . A 489 ILE CA . 30899 1 757 . 1 . 1 69 69 ILE CB C 13 38.666 0.300 . 1 . . . . A 489 ILE CB . 30899 1 758 . 1 . 1 69 69 ILE CG1 C 13 26.780 0.300 . 1 . . . . A 489 ILE CG1 . 30899 1 759 . 1 . 1 69 69 ILE CG2 C 13 18.901 0.300 . 1 . . . . A 489 ILE CG2 . 30899 1 760 . 1 . 1 69 69 ILE CD1 C 13 14.180 0.300 . 1 . . . . A 489 ILE CD1 . 30899 1 761 . 1 . 1 69 69 ILE N N 15 119.843 0.300 . 1 . . . . A 489 ILE N . 30899 1 762 . 1 . 1 70 70 ALA H H 1 7.776 0.020 . 1 . . . . A 490 ALA H . 30899 1 763 . 1 . 1 70 70 ALA HA H 1 3.996 0.020 . 1 . . . . A 490 ALA HA . 30899 1 764 . 1 . 1 70 70 ALA HB1 H 1 1.293 0.020 . 1 . . . . A 490 ALA HB1 . 30899 1 765 . 1 . 1 70 70 ALA HB2 H 1 1.293 0.020 . 1 . . . . A 490 ALA HB2 . 30899 1 766 . 1 . 1 70 70 ALA HB3 H 1 1.293 0.020 . 1 . . . . A 490 ALA HB3 . 30899 1 767 . 1 . 1 70 70 ALA CA C 13 53.402 0.300 . 1 . . . . A 490 ALA CA . 30899 1 768 . 1 . 1 70 70 ALA CB C 13 21.462 0.300 . 1 . . . . A 490 ALA CB . 30899 1 769 . 1 . 1 70 70 ALA N N 15 130.314 0.300 . 1 . . . . A 490 ALA N . 30899 1 770 . 2 . 2 1 1 GLY H H 1 8.081 0.020 . 1 . . . . B 1 GLY H1 . 30899 1 771 . 2 . 2 1 1 GLY HA2 H 1 4.007 0.020 . 2 . . . . B 1 GLY HA2 . 30899 1 772 . 2 . 2 1 1 GLY HA3 H 1 3.739 0.020 . 2 . . . . B 1 GLY HA3 . 30899 1 773 . 2 . 2 1 1 GLY CA C 13 45.437 0.300 . 1 . . . . B 1 GLY CA . 30899 1 774 . 2 . 2 1 1 GLY N N 15 108.045 0.300 . 1 . . . . B 1 GLY N . 30899 1 775 . 2 . 2 2 2 GLY H H 1 8.094 0.020 . 1 . . . . B 2 GLY H . 30899 1 776 . 2 . 2 2 2 GLY HA2 H 1 3.934 0.020 . 2 . . . . B 2 GLY HA2 . 30899 1 777 . 2 . 2 2 2 GLY HA3 H 1 3.778 0.020 . 2 . . . . B 2 GLY HA3 . 30899 1 778 . 2 . 2 2 2 GLY CA C 13 44.766 0.300 . 1 . . . . B 2 GLY CA . 30899 1 779 . 2 . 2 2 2 GLY N N 15 108.462 0.300 . 1 . . . . B 2 GLY N . 30899 1 780 . 2 . 2 3 3 VAL H H 1 8.300 0.020 . 1 . . . . B 3 VAL H . 30899 1 781 . 2 . 2 3 3 VAL HA H 1 4.001 0.020 . 1 . . . . B 3 VAL HA . 30899 1 782 . 2 . 2 3 3 VAL HB H 1 1.922 0.020 . 1 . . . . B 3 VAL HB . 30899 1 783 . 2 . 2 3 3 VAL HG11 H 1 0.866 0.020 . 2 . . . . B 3 VAL HG11 . 30899 1 784 . 2 . 2 3 3 VAL HG12 H 1 0.866 0.020 . 2 . . . . B 3 VAL HG12 . 30899 1 785 . 2 . 2 3 3 VAL HG13 H 1 0.866 0.020 . 2 . . . . B 3 VAL HG13 . 30899 1 786 . 2 . 2 3 3 VAL HG21 H 1 0.780 0.020 . 2 . . . . B 3 VAL HG21 . 30899 1 787 . 2 . 2 3 3 VAL HG22 H 1 0.780 0.020 . 2 . . . . B 3 VAL HG22 . 30899 1 788 . 2 . 2 3 3 VAL HG23 H 1 0.780 0.020 . 2 . . . . B 3 VAL HG23 . 30899 1 789 . 2 . 2 3 3 VAL CA C 13 62.514 0.300 . 1 . . . . B 3 VAL CA . 30899 1 790 . 2 . 2 3 3 VAL CB C 13 32.882 0.300 . 1 . . . . B 3 VAL CB . 30899 1 791 . 2 . 2 3 3 VAL CG1 C 13 21.018 0.300 . 2 . . . . B 3 VAL CG1 . 30899 1 792 . 2 . 2 3 3 VAL CG2 C 13 20.971 0.300 . 2 . . . . B 3 VAL CG2 . 30899 1 793 . 2 . 2 3 3 VAL N N 15 120.760 0.300 . 1 . . . . B 3 VAL N . 30899 1 794 . 2 . 2 4 4 CYS H H 1 8.514 0.020 . 1 . . . . B 4 CYS H . 30899 1 795 . 2 . 2 4 4 CYS HA H 1 4.906 0.020 . 1 . . . . B 4 CYS HA . 30899 1 796 . 2 . 2 4 4 CYS HB2 H 1 2.886 0.020 . 2 . . . . B 4 CYS HB2 . 30899 1 797 . 2 . 2 4 4 CYS HB3 H 1 2.770 0.020 . 2 . . . . B 4 CYS HB3 . 30899 1 798 . 2 . 2 4 4 CYS CA C 13 53.380 0.300 . 1 . . . . B 4 CYS CA . 30899 1 799 . 2 . 2 4 4 CYS CB C 13 41.834 0.300 . 1 . . . . B 4 CYS CB . 30899 1 800 . 2 . 2 4 4 CYS N N 15 125.688 0.300 . 1 . . . . B 4 CYS N . 30899 1 801 . 2 . 2 5 5 PRO HA H 1 4.329 0.020 . 1 . . . . B 5 PRO HA . 30899 1 802 . 2 . 2 5 5 PRO HB2 H 1 2.181 0.020 . 2 . . . . B 5 PRO HB2 . 30899 1 803 . 2 . 2 5 5 PRO HB3 H 1 1.856 0.020 . 2 . . . . B 5 PRO HB3 . 30899 1 804 . 2 . 2 5 5 PRO HG2 H 1 1.935 0.020 . 2 . . . . B 5 PRO HG2 . 30899 1 805 . 2 . 2 5 5 PRO HG3 H 1 1.883 0.020 . 2 . . . . B 5 PRO HG3 . 30899 1 806 . 2 . 2 5 5 PRO HD2 H 1 3.771 0.020 . 2 . . . . B 5 PRO HD2 . 30899 1 807 . 2 . 2 5 5 PRO HD3 H 1 3.693 0.020 . 2 . . . . B 5 PRO HD3 . 30899 1 808 . 2 . 2 5 5 PRO CA C 13 63.587 0.300 . 1 . . . . B 5 PRO CA . 30899 1 809 . 2 . 2 5 5 PRO CB C 13 32.457 0.300 . 1 . . . . B 5 PRO CB . 30899 1 810 . 2 . 2 5 5 PRO CG C 13 27.257 0.300 . 1 . . . . B 5 PRO CG . 30899 1 811 . 2 . 2 5 5 PRO CD C 13 51.388 0.300 . 1 . . . . B 5 PRO CD . 30899 1 812 . 2 . 2 6 6 ASN H H 1 7.763 0.020 . 1 . . . . B 6 ASN H . 30899 1 813 . 2 . 2 6 6 ASN HA H 1 4.584 0.020 . 1 . . . . B 6 ASN HA . 30899 1 814 . 2 . 2 6 6 ASN HB2 H 1 2.711 0.020 . 2 . . . . B 6 ASN HB2 . 30899 1 815 . 2 . 2 6 6 ASN HB3 H 1 2.482 0.020 . 2 . . . . B 6 ASN HB3 . 30899 1 816 . 2 . 2 6 6 ASN HD21 H 1 7.439 0.020 . 1 . . . . B 6 ASN HD21 . 30899 1 817 . 2 . 2 6 6 ASN HD22 H 1 6.786 0.020 . 1 . . . . B 6 ASN HD22 . 30899 1 818 . 2 . 2 6 6 ASN CA C 13 53.297 0.300 . 1 . . . . B 6 ASN CA . 30899 1 819 . 2 . 2 6 6 ASN CB C 13 38.439 0.300 . 1 . . . . B 6 ASN CB . 30899 1 820 . 2 . 2 6 6 ASN N N 15 117.603 0.300 . 1 . . . . B 6 ASN N . 30899 1 821 . 2 . 2 6 6 ASN ND2 N 15 112.063 0.300 . 1 . . . . B 6 ASN ND2 . 30899 1 822 . 2 . 2 7 7 LEU H H 1 7.829 0.020 . 1 . . . . B 7 LEU H . 30899 1 823 . 2 . 2 7 7 LEU HA H 1 4.253 0.020 . 1 . . . . B 7 LEU HA . 30899 1 824 . 2 . 2 7 7 LEU HB2 H 1 1.303 0.020 . 2 . . . . B 7 LEU HB2 . 30899 1 825 . 2 . 2 7 7 LEU HB3 H 1 1.237 0.020 . 2 . . . . B 7 LEU HB3 . 30899 1 826 . 2 . 2 7 7 LEU HG H 1 1.543 0.020 . 1 . . . . B 7 LEU HG . 30899 1 827 . 2 . 2 7 7 LEU HD11 H 1 0.758 0.020 . 2 . . . . B 7 LEU HD11 . 30899 1 828 . 2 . 2 7 7 LEU HD12 H 1 0.758 0.020 . 2 . . . . B 7 LEU HD12 . 30899 1 829 . 2 . 2 7 7 LEU HD13 H 1 0.758 0.020 . 2 . . . . B 7 LEU HD13 . 30899 1 830 . 2 . 2 7 7 LEU HD21 H 1 0.727 0.020 . 2 . . . . B 7 LEU HD21 . 30899 1 831 . 2 . 2 7 7 LEU HD22 H 1 0.727 0.020 . 2 . . . . B 7 LEU HD22 . 30899 1 832 . 2 . 2 7 7 LEU HD23 H 1 0.727 0.020 . 2 . . . . B 7 LEU HD23 . 30899 1 833 . 2 . 2 7 7 LEU CA C 13 54.849 0.300 . 1 . . . . B 7 LEU CA . 30899 1 834 . 2 . 2 7 7 LEU CB C 13 43.375 0.300 . 1 . . . . B 7 LEU CB . 30899 1 835 . 2 . 2 7 7 LEU CG C 13 27.316 0.300 . 1 . . . . B 7 LEU CG . 30899 1 836 . 2 . 2 7 7 LEU CD1 C 13 25.455 0.300 . 2 . . . . B 7 LEU CD1 . 30899 1 837 . 2 . 2 7 7 LEU CD2 C 13 23.914 0.300 . 2 . . . . B 7 LEU CD2 . 30899 1 838 . 2 . 2 7 7 LEU N N 15 122.326 0.300 . 1 . . . . B 7 LEU N . 30899 1 839 . 2 . 2 8 8 TYR H H 1 8.294 0.020 . 1 . . . . B 8 TYR H . 30899 1 840 . 2 . 2 8 8 TYR HA H 1 4.231 0.020 . 1 . . . . B 8 TYR HA . 30899 1 841 . 2 . 2 8 8 TYR HB2 H 1 3.013 0.020 . 2 . . . . B 8 TYR HB2 . 30899 1 842 . 2 . 2 8 8 TYR HB3 H 1 2.821 0.020 . 2 . . . . B 8 TYR HB3 . 30899 1 843 . 2 . 2 8 8 TYR HD1 H 1 7.066 0.020 . 3 . . . . B 8 TYR HD1 . 30899 1 844 . 2 . 2 8 8 TYR HD2 H 1 7.066 0.020 . 3 . . . . B 8 TYR HD2 . 30899 1 845 . 2 . 2 8 8 TYR HE1 H 1 6.756 0.020 . 3 . . . . B 8 TYR HE1 . 30899 1 846 . 2 . 2 8 8 TYR HE2 H 1 6.756 0.020 . 3 . . . . B 8 TYR HE2 . 30899 1 847 . 2 . 2 8 8 TYR CA C 13 57.713 0.300 . 1 . . . . B 8 TYR CA . 30899 1 848 . 2 . 2 8 8 TYR CB C 13 37.386 0.300 . 1 . . . . B 8 TYR CB . 30899 1 849 . 2 . 2 8 8 TYR CD1 C 13 133.352 0.300 . 3 . . . . B 8 TYR CD1 . 30899 1 850 . 2 . 2 8 8 TYR CD2 C 13 133.352 0.300 . 3 . . . . B 8 TYR CD2 . 30899 1 851 . 2 . 2 8 8 TYR CE1 C 13 118.468 0.300 . 3 . . . . B 8 TYR CE1 . 30899 1 852 . 2 . 2 8 8 TYR CE2 C 13 118.468 0.300 . 3 . . . . B 8 TYR CE2 . 30899 1 853 . 2 . 2 8 8 TYR N N 15 119.102 0.300 . 1 . . . . B 8 TYR N . 30899 1 854 . 2 . 2 9 9 LEU H H 1 8.076 0.020 . 1 . . . . B 9 LEU H . 30899 1 855 . 2 . 2 9 9 LEU HA H 1 4.427 0.020 . 1 . . . . B 9 LEU HA . 30899 1 856 . 2 . 2 9 9 LEU HB2 H 1 1.502 0.020 . 2 . . . . B 9 LEU HB2 . 30899 1 857 . 2 . 2 9 9 LEU HB3 H 1 1.302 0.020 . 2 . . . . B 9 LEU HB3 . 30899 1 858 . 2 . 2 9 9 LEU HG H 1 1.370 0.020 . 1 . . . . B 9 LEU HG . 30899 1 859 . 2 . 2 9 9 LEU HD11 H 1 0.910 0.020 . 2 . . . . B 9 LEU HD11 . 30899 1 860 . 2 . 2 9 9 LEU HD12 H 1 0.910 0.020 . 2 . . . . B 9 LEU HD12 . 30899 1 861 . 2 . 2 9 9 LEU HD13 H 1 0.910 0.020 . 2 . . . . B 9 LEU HD13 . 30899 1 862 . 2 . 2 9 9 LEU HD21 H 1 0.890 0.020 . 2 . . . . B 9 LEU HD21 . 30899 1 863 . 2 . 2 9 9 LEU HD22 H 1 0.890 0.020 . 2 . . . . B 9 LEU HD22 . 30899 1 864 . 2 . 2 9 9 LEU HD23 H 1 0.890 0.020 . 2 . . . . B 9 LEU HD23 . 30899 1 865 . 2 . 2 9 9 LEU CA C 13 54.438 0.300 . 1 . . . . B 9 LEU CA . 30899 1 866 . 2 . 2 9 9 LEU CB C 13 44.431 0.300 . 1 . . . . B 9 LEU CB . 30899 1 867 . 2 . 2 9 9 LEU CG C 13 26.530 0.300 . 1 . . . . B 9 LEU CG . 30899 1 868 . 2 . 2 9 9 LEU CD1 C 13 24.990 0.300 . 2 . . . . B 9 LEU CD1 . 30899 1 869 . 2 . 2 9 9 LEU CD2 C 13 24.750 0.300 . 2 . . . . B 9 LEU CD2 . 30899 1 870 . 2 . 2 9 9 LEU N N 15 124.260 0.300 . 1 . . . . B 9 LEU N . 30899 1 871 . 2 . 2 10 10 LEU H H 1 8.065 0.020 . 1 . . . . B 10 LEU H . 30899 1 872 . 2 . 2 10 10 LEU HA H 1 4.492 0.020 . 1 . . . . B 10 LEU HA . 30899 1 873 . 2 . 2 10 10 LEU HB2 H 1 1.482 0.020 . 2 . . . . B 10 LEU HB2 . 30899 1 874 . 2 . 2 10 10 LEU HB3 H 1 1.359 0.020 . 2 . . . . B 10 LEU HB3 . 30899 1 875 . 2 . 2 10 10 LEU HG H 1 1.482 0.020 . 1 . . . . B 10 LEU HG . 30899 1 876 . 2 . 2 10 10 LEU HD11 H 1 0.760 0.020 . 2 . . . . B 10 LEU HD11 . 30899 1 877 . 2 . 2 10 10 LEU HD12 H 1 0.760 0.020 . 2 . . . . B 10 LEU HD12 . 30899 1 878 . 2 . 2 10 10 LEU HD13 H 1 0.760 0.020 . 2 . . . . B 10 LEU HD13 . 30899 1 879 . 2 . 2 10 10 LEU HD21 H 1 0.549 0.020 . 2 . . . . B 10 LEU HD21 . 30899 1 880 . 2 . 2 10 10 LEU HD22 H 1 0.549 0.020 . 2 . . . . B 10 LEU HD22 . 30899 1 881 . 2 . 2 10 10 LEU HD23 H 1 0.549 0.020 . 2 . . . . B 10 LEU HD23 . 30899 1 882 . 2 . 2 10 10 LEU CA C 13 54.873 0.300 . 1 . . . . B 10 LEU CA . 30899 1 883 . 2 . 2 10 10 LEU CB C 13 43.300 0.300 . 1 . . . . B 10 LEU CB . 30899 1 884 . 2 . 2 10 10 LEU CG C 13 27.240 0.300 . 1 . . . . B 10 LEU CG . 30899 1 885 . 2 . 2 10 10 LEU CD1 C 13 25.353 0.300 . 2 . . . . B 10 LEU CD1 . 30899 1 886 . 2 . 2 10 10 LEU CD2 C 13 24.221 0.300 . 2 . . . . B 10 LEU CD2 . 30899 1 887 . 2 . 2 10 10 LEU N N 15 126.471 0.300 . 1 . . . . B 10 LEU N . 30899 1 888 . 2 . 2 11 11 CYS H H 1 8.400 0.020 . 1 . . . . B 11 CYS H . 30899 1 889 . 2 . 2 11 11 CYS HA H 1 4.758 0.020 . 1 . . . . B 11 CYS HA . 30899 1 890 . 2 . 2 11 11 CYS HB2 H 1 3.094 0.020 . 2 . . . . B 11 CYS HB2 . 30899 1 891 . 2 . 2 11 11 CYS HB3 H 1 2.899 0.020 . 2 . . . . B 11 CYS HB3 . 30899 1 892 . 2 . 2 11 11 CYS CA C 13 53.716 0.300 . 1 . . . . B 11 CYS CA . 30899 1 893 . 2 . 2 11 11 CYS CB C 13 48.045 0.300 . 1 . . . . B 11 CYS CB . 30899 1 894 . 2 . 2 11 11 CYS N N 15 116.395 0.300 . 1 . . . . B 11 CYS N . 30899 1 895 . 2 . 2 12 12 ARG H H 1 9.312 0.020 . 1 . . . . B 12 ARG H . 30899 1 896 . 2 . 2 12 12 ARG HA H 1 4.366 0.020 . 1 . . . . B 12 ARG HA . 30899 1 897 . 2 . 2 12 12 ARG HB2 H 1 1.800 0.020 . 2 . . . . B 12 ARG HB2 . 30899 1 898 . 2 . 2 12 12 ARG HB3 H 1 1.656 0.020 . 2 . . . . B 12 ARG HB3 . 30899 1 899 . 2 . 2 12 12 ARG HG2 H 1 1.622 0.020 . 2 . . . . B 12 ARG HG2 . 30899 1 900 . 2 . 2 12 12 ARG HG3 H 1 1.544 0.020 . 2 . . . . B 12 ARG HG3 . 30899 1 901 . 2 . 2 12 12 ARG HD2 H 1 3.134 0.020 . 2 . . . . B 12 ARG HD2 . 30899 1 902 . 2 . 2 12 12 ARG HD3 H 1 3.070 0.020 . 2 . . . . B 12 ARG HD3 . 30899 1 903 . 2 . 2 12 12 ARG HE H 1 7.095 0.020 . 1 . . . . B 12 ARG HE . 30899 1 904 . 2 . 2 12 12 ARG CA C 13 56.107 0.300 . 1 . . . . B 12 ARG CA . 30899 1 905 . 2 . 2 12 12 ARG CB C 13 32.267 0.300 . 1 . . . . B 12 ARG CB . 30899 1 906 . 2 . 2 12 12 ARG CG C 13 27.240 0.300 . 1 . . . . B 12 ARG CG . 30899 1 907 . 2 . 2 12 12 ARG CD C 13 43.440 0.300 . 1 . . . . B 12 ARG CD . 30899 1 908 . 2 . 2 12 12 ARG N N 15 116.959 0.300 . 1 . . . . B 12 ARG N . 30899 1 909 . 2 . 2 12 12 ARG NE N 15 84.449 0.300 . 1 . . . . B 12 ARG NE . 30899 1 910 . 2 . 2 13 13 ARG H H 1 7.966 0.020 . 1 . . . . B 13 ARG H . 30899 1 911 . 2 . 2 13 13 ARG HA H 1 4.657 0.020 . 1 . . . . B 13 ARG HA . 30899 1 912 . 2 . 2 13 13 ARG HB2 H 1 1.942 0.020 . 2 . . . . B 13 ARG HB2 . 30899 1 913 . 2 . 2 13 13 ARG HB3 H 1 1.714 0.020 . 2 . . . . B 13 ARG HB3 . 30899 1 914 . 2 . 2 13 13 ARG HG2 H 1 1.551 0.020 . 2 . . . . B 13 ARG HG2 . 30899 1 915 . 2 . 2 13 13 ARG HG3 H 1 1.508 0.020 . 2 . . . . B 13 ARG HG3 . 30899 1 916 . 2 . 2 13 13 ARG HD2 H 1 3.135 0.020 . 2 . . . . B 13 ARG HD2 . 30899 1 917 . 2 . 2 13 13 ARG HD3 H 1 3.099 0.020 . 2 . . . . B 13 ARG HD3 . 30899 1 918 . 2 . 2 13 13 ARG HE H 1 7.234 0.020 . 1 . . . . B 13 ARG HE . 30899 1 919 . 2 . 2 13 13 ARG CA C 13 53.793 0.300 . 1 . . . . B 13 ARG CA . 30899 1 920 . 2 . 2 13 13 ARG CB C 13 33.039 0.300 . 1 . . . . B 13 ARG CB . 30899 1 921 . 2 . 2 13 13 ARG CG C 13 27.299 0.300 . 1 . . . . B 13 ARG CG . 30899 1 922 . 2 . 2 13 13 ARG CD C 13 43.167 0.300 . 1 . . . . B 13 ARG CD . 30899 1 923 . 2 . 2 13 13 ARG N N 15 116.726 0.300 . 1 . . . . B 13 ARG N . 30899 1 924 . 2 . 2 13 13 ARG NE N 15 84.691 0.300 . 1 . . . . B 13 ARG NE . 30899 1 925 . 2 . 2 14 14 ASP H H 1 9.038 0.020 . 1 . . . . B 14 ASP H . 30899 1 926 . 2 . 2 14 14 ASP HA H 1 4.038 0.020 . 1 . . . . B 14 ASP HA . 30899 1 927 . 2 . 2 14 14 ASP HB2 H 1 2.774 0.020 . 2 . . . . B 14 ASP HB2 . 30899 1 928 . 2 . 2 14 14 ASP HB3 H 1 2.618 0.020 . 2 . . . . B 14 ASP HB3 . 30899 1 929 . 2 . 2 14 14 ASP CA C 13 59.253 0.300 . 1 . . . . B 14 ASP CA . 30899 1 930 . 2 . 2 14 14 ASP CB C 13 39.751 0.300 . 1 . . . . B 14 ASP CB . 30899 1 931 . 2 . 2 14 14 ASP N N 15 123.772 0.300 . 1 . . . . B 14 ASP N . 30899 1 932 . 2 . 2 15 15 SER H H 1 8.083 0.020 . 1 . . . . B 15 SER H . 30899 1 933 . 2 . 2 15 15 SER HA H 1 4.194 0.020 . 1 . . . . B 15 SER HA . 30899 1 934 . 2 . 2 15 15 SER HB2 H 1 3.997 0.020 . 2 . . . . B 15 SER HB2 . 30899 1 935 . 2 . 2 15 15 SER HB3 H 1 3.740 0.020 . 2 . . . . B 15 SER HB3 . 30899 1 936 . 2 . 2 15 15 SER CA C 13 59.854 0.300 . 1 . . . . B 15 SER CA . 30899 1 937 . 2 . 2 15 15 SER CB C 13 62.533 0.300 . 1 . . . . B 15 SER CB . 30899 1 938 . 2 . 2 15 15 SER N N 15 111.221 0.300 . 1 . . . . B 15 SER N . 30899 1 939 . 2 . 2 16 16 ASP H H 1 7.676 0.020 . 1 . . . . B 16 ASP H . 30899 1 940 . 2 . 2 16 16 ASP HA H 1 4.521 0.020 . 1 . . . . B 16 ASP HA . 30899 1 941 . 2 . 2 16 16 ASP HB2 H 1 2.931 0.020 . 2 . . . . B 16 ASP HB2 . 30899 1 942 . 2 . 2 16 16 ASP HB3 H 1 2.931 0.020 . 2 . . . . B 16 ASP HB3 . 30899 1 943 . 2 . 2 16 16 ASP CA C 13 55.866 0.300 . 1 . . . . B 16 ASP CA . 30899 1 944 . 2 . 2 16 16 ASP CB C 13 42.401 0.300 . 1 . . . . B 16 ASP CB . 30899 1 945 . 2 . 2 16 16 ASP N N 15 120.546 0.300 . 1 . . . . B 16 ASP N . 30899 1 946 . 2 . 2 17 17 CYS H H 1 7.963 0.020 . 1 . . . . B 17 CYS H . 30899 1 947 . 2 . 2 17 17 CYS HA H 1 4.338 0.020 . 1 . . . . B 17 CYS HA . 30899 1 948 . 2 . 2 17 17 CYS HB2 H 1 2.745 0.020 . 2 . . . . B 17 CYS HB2 . 30899 1 949 . 2 . 2 17 17 CYS HB3 H 1 2.583 0.020 . 2 . . . . B 17 CYS HB3 . 30899 1 950 . 2 . 2 17 17 CYS CA C 13 52.085 0.300 . 1 . . . . B 17 CYS CA . 30899 1 951 . 2 . 2 17 17 CYS CB C 13 40.754 0.300 . 1 . . . . B 17 CYS CB . 30899 1 952 . 2 . 2 17 17 CYS N N 15 118.006 0.300 . 1 . . . . B 17 CYS N . 30899 1 953 . 2 . 2 18 18 PRO HA H 1 4.486 0.020 . 1 . . . . B 18 PRO HA . 30899 1 954 . 2 . 2 18 18 PRO HB2 H 1 2.187 0.020 . 2 . . . . B 18 PRO HB2 . 30899 1 955 . 2 . 2 18 18 PRO HB3 H 1 1.855 0.020 . 2 . . . . B 18 PRO HB3 . 30899 1 956 . 2 . 2 18 18 PRO HG2 H 1 1.961 0.020 . 2 . . . . B 18 PRO HG2 . 30899 1 957 . 2 . 2 18 18 PRO HG3 H 1 1.961 0.020 . 2 . . . . B 18 PRO HG3 . 30899 1 958 . 2 . 2 18 18 PRO HD2 H 1 3.758 0.020 . 2 . . . . B 18 PRO HD2 . 30899 1 959 . 2 . 2 18 18 PRO HD3 H 1 3.355 0.020 . 2 . . . . B 18 PRO HD3 . 30899 1 960 . 2 . 2 18 18 PRO CA C 13 62.256 0.300 . 1 . . . . B 18 PRO CA . 30899 1 961 . 2 . 2 18 18 PRO CB C 13 32.535 0.300 . 1 . . . . B 18 PRO CB . 30899 1 962 . 2 . 2 18 18 PRO CG C 13 27.335 0.300 . 1 . . . . B 18 PRO CG . 30899 1 963 . 2 . 2 18 18 PRO CD C 13 50.490 0.300 . 1 . . . . B 18 PRO CD . 30899 1 964 . 2 . 2 19 19 GLY H H 1 8.367 0.020 . 1 . . . . B 19 GLY H . 30899 1 965 . 2 . 2 19 19 GLY HA2 H 1 3.705 0.020 . 2 . . . . B 19 GLY HA2 . 30899 1 966 . 2 . 2 19 19 GLY HA3 H 1 3.705 0.020 . 2 . . . . B 19 GLY HA3 . 30899 1 967 . 2 . 2 19 19 GLY CA C 13 47.182 0.300 . 1 . . . . B 19 GLY CA . 30899 1 968 . 2 . 2 19 19 GLY N N 15 106.675 0.300 . 1 . . . . B 19 GLY N . 30899 1 969 . 2 . 2 20 20 ALA H H 1 8.473 0.020 . 1 . . . . B 20 ALA H . 30899 1 970 . 2 . 2 20 20 ALA HA H 1 4.344 0.020 . 1 . . . . B 20 ALA HA . 30899 1 971 . 2 . 2 20 20 ALA HB1 H 1 1.347 0.020 . 1 . . . . B 20 ALA HB1 . 30899 1 972 . 2 . 2 20 20 ALA HB2 H 1 1.347 0.020 . 1 . . . . B 20 ALA HB2 . 30899 1 973 . 2 . 2 20 20 ALA HB3 H 1 1.347 0.020 . 1 . . . . B 20 ALA HB3 . 30899 1 974 . 2 . 2 20 20 ALA CA C 13 51.947 0.300 . 1 . . . . B 20 ALA CA . 30899 1 975 . 2 . 2 20 20 ALA CB C 13 18.531 0.300 . 1 . . . . B 20 ALA CB . 30899 1 976 . 2 . 2 20 20 ALA N N 15 125.597 0.300 . 1 . . . . B 20 ALA N . 30899 1 977 . 2 . 2 21 21 CYS H H 1 7.979 0.020 . 1 . . . . B 21 CYS H . 30899 1 978 . 2 . 2 21 21 CYS HA H 1 4.589 0.020 . 1 . . . . B 21 CYS HA . 30899 1 979 . 2 . 2 21 21 CYS HB2 H 1 3.255 0.020 . 2 . . . . B 21 CYS HB2 . 30899 1 980 . 2 . 2 21 21 CYS HB3 H 1 3.095 0.020 . 2 . . . . B 21 CYS HB3 . 30899 1 981 . 2 . 2 21 21 CYS CA C 13 56.739 0.300 . 1 . . . . B 21 CYS CA . 30899 1 982 . 2 . 2 21 21 CYS CB C 13 46.597 0.300 . 1 . . . . B 21 CYS CB . 30899 1 983 . 2 . 2 21 21 CYS N N 15 116.879 0.300 . 1 . . . . B 21 CYS N . 30899 1 984 . 2 . 2 22 22 ILE H H 1 8.882 0.020 . 1 . . . . B 22 ILE H . 30899 1 985 . 2 . 2 22 22 ILE HA H 1 4.314 0.020 . 1 . . . . B 22 ILE HA . 30899 1 986 . 2 . 2 22 22 ILE HB H 1 1.872 0.020 . 1 . . . . B 22 ILE HB . 30899 1 987 . 2 . 2 22 22 ILE HG12 H 1 1.011 0.020 . 2 . . . . B 22 ILE HG12 . 30899 1 988 . 2 . 2 22 22 ILE HG13 H 1 0.881 0.020 . 2 . . . . B 22 ILE HG13 . 30899 1 989 . 2 . 2 22 22 ILE HG21 H 1 0.771 0.020 . 1 . . . . B 22 ILE HG21 . 30899 1 990 . 2 . 2 22 22 ILE HG22 H 1 0.771 0.020 . 1 . . . . B 22 ILE HG22 . 30899 1 991 . 2 . 2 22 22 ILE HG23 H 1 0.771 0.020 . 1 . . . . B 22 ILE HG23 . 30899 1 992 . 2 . 2 22 22 ILE HD11 H 1 0.675 0.020 . 1 . . . . B 22 ILE HD11 . 30899 1 993 . 2 . 2 22 22 ILE HD12 H 1 0.675 0.020 . 1 . . . . B 22 ILE HD12 . 30899 1 994 . 2 . 2 22 22 ILE HD13 H 1 0.675 0.020 . 1 . . . . B 22 ILE HD13 . 30899 1 995 . 2 . 2 22 22 ILE CA C 13 58.962 0.300 . 1 . . . . B 22 ILE CA . 30899 1 996 . 2 . 2 22 22 ILE CB C 13 41.448 0.300 . 1 . . . . B 22 ILE CB . 30899 1 997 . 2 . 2 22 22 ILE CG1 C 13 26.260 0.300 . 1 . . . . B 22 ILE CG1 . 30899 1 998 . 2 . 2 22 22 ILE CG2 C 13 20.295 0.300 . 1 . . . . B 22 ILE CG2 . 30899 1 999 . 2 . 2 22 22 ILE CD1 C 13 14.521 0.300 . 1 . . . . B 22 ILE CD1 . 30899 1 1000 . 2 . 2 22 22 ILE N N 15 113.688 0.020 . 1 . . . . B 22 ILE N . 30899 1 1001 . 2 . 2 23 23 CYS H H 1 9.289 0.020 . 1 . . . . B 23 CYS H . 30899 1 1002 . 2 . 2 23 23 CYS HA H 1 4.872 0.020 . 1 . . . . B 23 CYS HA . 30899 1 1003 . 2 . 2 23 23 CYS HB2 H 1 2.714 0.020 . 2 . . . . B 23 CYS HB2 . 30899 1 1004 . 2 . 2 23 23 CYS HB3 H 1 2.407 0.020 . 2 . . . . B 23 CYS HB3 . 30899 1 1005 . 2 . 2 23 23 CYS CA C 13 55.263 0.300 . 1 . . . . B 23 CYS CA . 30899 1 1006 . 2 . 2 23 23 CYS CB C 13 38.277 0.300 . 1 . . . . B 23 CYS CB . 30899 1 1007 . 2 . 2 23 23 CYS N N 15 121.015 0.300 . 1 . . . . B 23 CYS N . 30899 1 1008 . 2 . 2 24 24 ARG H H 1 8.196 0.020 . 1 . . . . B 24 ARG H . 30899 1 1009 . 2 . 2 24 24 ARG HA H 1 4.158 0.020 . 1 . . . . B 24 ARG HA . 30899 1 1010 . 2 . 2 24 24 ARG HB2 H 1 2.270 0.020 . 2 . . . . B 24 ARG HB2 . 30899 1 1011 . 2 . 2 24 24 ARG HB3 H 1 1.859 0.020 . 2 . . . . B 24 ARG HB3 . 30899 1 1012 . 2 . 2 24 24 ARG HG2 H 1 1.622 0.020 . 2 . . . . B 24 ARG HG2 . 30899 1 1013 . 2 . 2 24 24 ARG HG3 H 1 1.558 0.020 . 2 . . . . B 24 ARG HG3 . 30899 1 1014 . 2 . 2 24 24 ARG HD2 H 1 3.170 0.020 . 2 . . . . B 24 ARG HD2 . 30899 1 1015 . 2 . 2 24 24 ARG HD3 H 1 3.099 0.020 . 2 . . . . B 24 ARG HD3 . 30899 1 1016 . 2 . 2 24 24 ARG HE H 1 6.810 0.020 . 1 . . . . B 24 ARG HE . 30899 1 1017 . 2 . 2 24 24 ARG CA C 13 56.570 0.300 . 1 . . . . B 24 ARG CA . 30899 1 1018 . 2 . 2 24 24 ARG CB C 13 32.011 0.300 . 1 . . . . B 24 ARG CB . 30899 1 1019 . 2 . 2 24 24 ARG CG C 13 27.257 0.300 . 1 . . . . B 24 ARG CG . 30899 1 1020 . 2 . 2 24 24 ARG CD C 13 43.711 0.300 . 1 . . . . B 24 ARG CD . 30899 1 1021 . 2 . 2 24 24 ARG N N 15 128.697 0.300 . 1 . . . . B 24 ARG N . 30899 1 1022 . 2 . 2 24 24 ARG NE N 15 72.161 0.300 . 1 . . . . B 24 ARG NE . 30899 1 1023 . 2 . 2 25 25 HIS H H 1 8.912 0.020 . 1 . . . . B 25 HIS H . 30899 1 1024 . 2 . 2 25 25 HIS HA H 1 3.974 0.020 . 1 . . . . B 25 HIS HA . 30899 1 1025 . 2 . 2 25 25 HIS HB2 H 1 3.185 0.020 . 2 . . . . B 25 HIS HB2 . 30899 1 1026 . 2 . 2 25 25 HIS HB3 H 1 3.184 0.020 . 2 . . . . B 25 HIS HB3 . 30899 1 1027 . 2 . 2 25 25 HIS HD2 H 1 7.117 0.020 . 1 . . . . B 25 HIS HD2 . 30899 1 1028 . 2 . 2 25 25 HIS HE1 H 1 8.071 0.020 . 1 . . . . B 25 HIS HE1 . 30899 1 1029 . 2 . 2 25 25 HIS CA C 13 55.547 0.300 . 1 . . . . B 25 HIS CA . 30899 1 1030 . 2 . 2 25 25 HIS CB C 13 28.471 0.300 . 1 . . . . B 25 HIS CB . 30899 1 1031 . 2 . 2 25 25 HIS CD2 C 13 120.092 0.300 . 1 . . . . B 25 HIS CD2 . 30899 1 1032 . 2 . 2 25 25 HIS CE1 C 13 138.027 0.300 . 1 . . . . B 25 HIS CE1 . 30899 1 1033 . 2 . 2 25 25 HIS N N 15 118.410 0.300 . 1 . . . . B 25 HIS N . 30899 1 1034 . 2 . 2 26 26 ASP H H 1 7.605 0.020 . 1 . . . . B 26 ASP H . 30899 1 1035 . 2 . 2 26 26 ASP HA H 1 4.360 0.020 . 1 . . . . B 26 ASP HA . 30899 1 1036 . 2 . 2 26 26 ASP HB2 H 1 2.698 0.020 . 2 . . . . B 26 ASP HB2 . 30899 1 1037 . 2 . 2 26 26 ASP HB3 H 1 2.488 0.020 . 2 . . . . B 26 ASP HB3 . 30899 1 1038 . 2 . 2 26 26 ASP CA C 13 53.561 0.300 . 1 . . . . B 26 ASP CA . 30899 1 1039 . 2 . 2 26 26 ASP CB C 13 38.963 0.300 . 1 . . . . B 26 ASP CB . 30899 1 1040 . 2 . 2 26 26 ASP N N 15 118.215 0.300 . 1 . . . . B 26 ASP N . 30899 1 1041 . 2 . 2 27 27 SER H H 1 7.905 0.020 . 1 . . . . B 27 SER H . 30899 1 1042 . 2 . 2 27 27 SER HA H 1 4.251 0.020 . 1 . . . . B 27 SER HA . 30899 1 1043 . 2 . 2 27 27 SER HB2 H 1 3.896 0.020 . 2 . . . . B 27 SER HB2 . 30899 1 1044 . 2 . 2 27 27 SER HB3 H 1 3.896 0.020 . 2 . . . . B 27 SER HB3 . 30899 1 1045 . 2 . 2 27 27 SER CA C 13 59.651 0.300 . 1 . . . . B 27 SER CA . 30899 1 1046 . 2 . 2 27 27 SER CB C 13 62.048 0.300 . 1 . . . . B 27 SER CB . 30899 1 1047 . 2 . 2 27 27 SER N N 15 107.836 0.300 . 1 . . . . B 27 SER N . 30899 1 1048 . 2 . 2 28 28 TYR H H 1 7.104 0.020 . 1 . . . . B 28 TYR H . 30899 1 1049 . 2 . 2 28 28 TYR HA H 1 5.354 0.020 . 1 . . . . B 28 TYR HA . 30899 1 1050 . 2 . 2 28 28 TYR HB2 H 1 2.817 0.020 . 2 . . . . B 28 TYR HB2 . 30899 1 1051 . 2 . 2 28 28 TYR HB3 H 1 2.599 0.020 . 2 . . . . B 28 TYR HB3 . 30899 1 1052 . 2 . 2 28 28 TYR HD1 H 1 6.785 0.020 . 3 . . . . B 28 TYR HD1 . 30899 1 1053 . 2 . 2 28 28 TYR HD2 H 1 6.785 0.020 . 3 . . . . B 28 TYR HD2 . 30899 1 1054 . 2 . 2 28 28 TYR HE1 H 1 6.585 0.020 . 3 . . . . B 28 TYR HE1 . 30899 1 1055 . 2 . 2 28 28 TYR HE2 H 1 6.585 0.020 . 3 . . . . B 28 TYR HE2 . 30899 1 1056 . 2 . 2 28 28 TYR CA C 13 56.447 0.300 . 1 . . . . B 28 TYR CA . 30899 1 1057 . 2 . 2 28 28 TYR CB C 13 41.587 0.300 . 1 . . . . B 28 TYR CB . 30899 1 1058 . 2 . 2 28 28 TYR CD1 C 13 133.637 0.300 . 3 . . . . B 28 TYR CD1 . 30899 1 1059 . 2 . 2 28 28 TYR CD2 C 13 133.637 0.300 . 3 . . . . B 28 TYR CD2 . 30899 1 1060 . 2 . 2 28 28 TYR CE1 C 13 118.141 0.300 . 3 . . . . B 28 TYR CE1 . 30899 1 1061 . 2 . 2 28 28 TYR CE2 C 13 118.141 0.300 . 3 . . . . B 28 TYR CE2 . 30899 1 1062 . 2 . 2 28 28 TYR N N 15 113.832 0.300 . 1 . . . . B 28 TYR N . 30899 1 1063 . 2 . 2 29 29 CYS H H 1 8.783 0.020 . 1 . . . . B 29 CYS H . 30899 1 1064 . 2 . 2 29 29 CYS HA H 1 5.226 0.020 . 1 . . . . B 29 CYS HA . 30899 1 1065 . 2 . 2 29 29 CYS HB2 H 1 3.131 0.020 . 2 . . . . B 29 CYS HB2 . 30899 1 1066 . 2 . 2 29 29 CYS HB3 H 1 2.692 0.020 . 2 . . . . B 29 CYS HB3 . 30899 1 1067 . 2 . 2 29 29 CYS CA C 13 55.781 0.300 . 1 . . . . B 29 CYS CA . 30899 1 1068 . 2 . 2 29 29 CYS CB C 13 40.374 0.300 . 1 . . . . B 29 CYS CB . 30899 1 1069 . 2 . 2 29 29 CYS N N 15 120.475 0.300 . 1 . . . . B 29 CYS N . 30899 1 1070 . 2 . 2 30 30 GLY H H 1 9.727 0.020 . 1 . . . . B 30 GLY H . 30899 1 1071 . 2 . 2 30 30 GLY HA2 H 1 5.253 0.020 . 2 . . . . B 30 GLY HA2 . 30899 1 1072 . 2 . 2 30 30 GLY HA3 H 1 5.151 0.020 . 2 . . . . B 30 GLY HA3 . 30899 1 1073 . 2 . 2 30 30 GLY CA C 13 45.460 0.300 . 1 . . . . B 30 GLY CA . 30899 1 1074 . 2 . 2 30 30 GLY N N 15 109.364 0.300 . 1 . . . . B 30 GLY N . 30899 1 1075 . 2 . 2 31 31 SER H H 1 8.571 0.020 . 1 . . . . B 31 SER H . 30899 1 1076 . 2 . 2 31 31 SER HA H 1 4.462 0.020 . 1 . . . . B 31 SER HA . 30899 1 1077 . 2 . 2 31 31 SER HB2 H 1 3.860 0.020 . 2 . . . . B 31 SER HB2 . 30899 1 1078 . 2 . 2 31 31 SER HB3 H 1 3.801 0.020 . 2 . . . . B 31 SER HB3 . 30899 1 1079 . 2 . 2 31 31 SER CA C 13 59.404 0.300 . 1 . . . . B 31 SER CA . 30899 1 1080 . 2 . 2 31 31 SER CB C 13 63.860 0.300 . 1 . . . . B 31 SER CB . 30899 1 1081 . 2 . 2 31 31 SER N N 15 115.460 0.300 . 1 . . . . B 31 SER N . 30899 1 1082 . 2 . 2 32 32 GLY H H 1 9.010 0.020 . 1 . . . . B 32 GLY H . 30899 1 1083 . 2 . 2 32 32 GLY HA2 H 1 4.255 0.020 . 2 . . . . B 32 GLY HA2 . 30899 1 1084 . 2 . 2 32 32 GLY HA3 H 1 3.801 0.020 . 2 . . . . B 32 GLY HA3 . 30899 1 1085 . 2 . 2 32 32 GLY CA C 13 44.997 0.300 . 1 . . . . B 32 GLY CA . 30899 1 1086 . 2 . 2 32 32 GLY N N 15 111.421 0.300 . 1 . . . . B 32 GLY N . 30899 1 1087 . 2 . 2 33 33 SER H H 1 8.552 0.020 . 1 . . . . B 33 SER H . 30899 1 1088 . 2 . 2 33 33 SER HA H 1 4.338 0.020 . 1 . . . . B 33 SER HA . 30899 1 1089 . 2 . 2 33 33 SER HB2 H 1 3.860 0.020 . 2 . . . . B 33 SER HB2 . 30899 1 1090 . 2 . 2 33 33 SER HB3 H 1 3.799 0.020 . 2 . . . . B 33 SER HB3 . 30899 1 1091 . 2 . 2 33 33 SER CA C 13 59.530 0.300 . 1 . . . . B 33 SER CA . 30899 1 1092 . 2 . 2 33 33 SER CB C 13 64.290 0.300 . 1 . . . . B 33 SER CB . 30899 1 1093 . 2 . 2 33 33 SER N N 15 115.606 0.300 . 1 . . . . B 33 SER N . 30899 1 1094 . 2 . 2 34 34 ASP H H 1 8.361 0.020 . 1 . . . . B 34 ASP H . 30899 1 1095 . 2 . 2 34 34 ASP HA H 1 4.558 0.020 . 1 . . . . B 34 ASP HA . 30899 1 1096 . 2 . 2 34 34 ASP HB2 H 1 2.651 0.020 . 2 . . . . B 34 ASP HB2 . 30899 1 1097 . 2 . 2 34 34 ASP HB3 H 1 2.651 0.020 . 2 . . . . B 34 ASP HB3 . 30899 1 1098 . 2 . 2 34 34 ASP CA C 13 54.256 0.300 . 1 . . . . B 34 ASP CA . 30899 1 1099 . 2 . 2 34 34 ASP CB C 13 41.104 0.300 . 1 . . . . B 34 ASP CB . 30899 1 1100 . 2 . 2 34 34 ASP N N 15 119.859 0.300 . 1 . . . . B 34 ASP N . 30899 1 stop_ save_ ######################### # Spectral peak lists # ######################### save_spectral_peak_list_1 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_list_1 _Spectral_peak_list.Entry_ID 30899 _Spectral_peak_list.ID 1 _Spectral_peak_list.Name . _Spectral_peak_list.Sample_ID 2 _Spectral_peak_list.Sample_label $sample_2 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Chem_shift_reference_ID 1 _Spectral_peak_list.Chem_shift_reference_label $chem_shift_reference_1 _Spectral_peak_list.Experiment_ID 13 _Spectral_peak_list.Experiment_name '3D 1H-13C NOESY' _Spectral_peak_list.Experiment_class . _Spectral_peak_list.Experiment_type . _Spectral_peak_list.Number_of_spectral_dimensions 3 _Spectral_peak_list.Chemical_shift_list . _Spectral_peak_list.Assigned_chem_shift_list_ID 1 _Spectral_peak_list.Assigned_chem_shift_list_label $assigned_chemical_shifts_1 _Spectral_peak_list.Details . _Spectral_peak_list.Text_data_format text _Spectral_peak_list.Text_data ; # Number of dimensions 3 #FORMAT xeasy3D #INAME 1 HC #INAME 2 H #INAME 3 C #SPECTRUM C13NOESY HC H C 350 3.860 8.571 63.860 2 U 5.000000E+01 0.000000E+00 - 0 0 0 0 91 1.508 3.099 27.299 2 U 6.100000E+01 0.000000E+00 - 0 0 0 0 62 1.482 4.492 27.240 2 U 6.100000E+01 0.000000E+00 - 0 0 0 0 290 3.095 7.979 46.597 2 U 6.700000E+01 0.000000E+00 - 0 0 0 0 65 1.482 0.549 27.240 2 U 9.400000E+01 0.000000E+00 - 0 0 0 0 90 1.508 3.135 27.299 2 U 9.900000E+01 0.000000E+00 - 0 0 0 0 460 0.881 8.882 26.260 2 U 1.030000E+02 0.000000E+00 - 0 0 0 0 777 5.253 5.253 45.460 2 U 1.040000E+02 0.000000E+00 - 0 0 0 0 61 1.482 0.760 27.240 2 U 1.050000E+02 0.000000E+00 - 0 0 0 0 279 1.370 0.910 26.530 2 U 1.080000E+02 0.000000E+00 - 0 0 0 0 160 0.727 1.543 23.914 2 U 1.160000E+02 0.000000E+00 - 0 0 0 0 743 1.359 0.760 43.300 2 U 1.180000E+02 0.000000E+00 - 0 0 0 0 379 3.135 1.942 43.167 2 U 1.230000E+02 0.000000E+00 - 0 0 0 0 415 0.866 8.514 21.018 2 U 1.340000E+02 0.000000E+00 - 0 0 0 0 273 1.370 0.890 26.530 2 U 1.360000E+02 0.000000E+00 - 0 0 0 0 466 0.881 4.314 26.260 2 U 1.380000E+02 0.000000E+00 - 0 0 0 0 623 3.170 1.622 43.711 2 U 1.380000E+02 0.000000E+00 - 0 0 0 0 192 3.693 4.329 51.388 2 U 1.410000E+02 0.000000E+00 - 0 0 0 0 163 0.727 1.961 23.914 2 U 1.410000E+02 0.000000E+00 - 0 0 0 0 496 0.771 8.882 48.348 2 U 1.430000E+02 0.000000E+00 - 0 0 0 0 454 1.237 7.829 43.375 2 U 1.510000E+02 0.000000E+00 - 0 0 0 0 687 3.255 7.979 46.597 2 U 1.550000E+02 0.000000E+00 - 0 0 0 0 764 1.303 1.543 43.375 2 U 1.550000E+02 0.000000E+00 - 0 0 0 0 573 1.482 4.492 43.300 2 U 1.550000E+02 0.000000E+00 - 0 0 0 0 68 1.942 4.657 33.039 2 U 1.580000E+02 0.000000E+00 - 0 0 0 0 299 1.714 3.135 33.039 2 U 1.640000E+02 0.000000E+00 - 0 0 0 0 397 1.347 7.979 18.531 2 U 1.650000E+02 0.000000E+00 - 0 0 0 0 538 1.622 1.800 27.240 2 U 1.670000E+02 0.000000E+00 - 0 0 0 0 240 1.656 3.070 32.267 2 U 1.670000E+02 0.000000E+00 - 0 0 0 0 72 1.942 3.135 33.039 2 U 1.690000E+02 0.000000E+00 - 0 0 0 0 464 0.881 1.872 26.260 2 U 1.700000E+02 0.000000E+00 - 0 0 0 0 284 4.251 4.251 59.651 2 U 1.700000E+02 0.000000E+00 - 0 0 0 0 440 3.771 7.763 51.388 2 U 1.710000E+02 0.000000E+00 - 0 0 0 0 696 0.910 8.076 24.990 2 U 1.720000E+02 0.000000E+00 - 0 0 0 0 133 3.013 7.066 37.386 2 U 1.740000E+02 0.000000E+00 - 0 0 0 0 681 3.758 2.187 50.490 2 U 1.760000E+02 0.000000E+00 - 0 0 0 0 483 3.099 7.966 43.167 2 U 1.760000E+02 0.000000E+00 - 0 0 0 0 485 3.099 1.942 43.167 2 U 1.830000E+02 0.000000E+00 - 0 0 0 0 713 3.974 3.184 55.547 2 U 1.830000E+02 0.000000E+00 - 0 0 0 0 712 3.974 3.185 55.547 2 U 1.830000E+02 0.000000E+00 - 0 0 0 0 292 3.095 9.727 46.597 2 U 1.870000E+02 0.000000E+00 - 0 0 0 0 239 1.656 9.312 32.267 2 U 1.870000E+02 0.000000E+00 - 0 0 0 0 301 1.714 3.099 33.039 2 U 1.870000E+02 0.000000E+00 - 0 0 0 0 452 1.237 4.253 43.375 2 U 1.890000E+02 0.000000E+00 - 0 0 0 0 744 1.359 4.492 43.300 2 U 1.900000E+02 0.000000E+00 - 0 0 0 0 327 3.070 1.800 43.440 2 U 1.920000E+02 0.000000E+00 - 0 0 0 0 449 1.237 0.727 43.375 2 U 1.930000E+02 0.000000E+00 - 0 0 0 0 358 3.896 4.251 62.048 2 U 1.940000E+02 0.000000E+00 - 0 0 0 0 745 1.359 8.065 43.300 2 U 1.950000E+02 0.000000E+00 - 0 0 0 0 74 1.942 3.099 33.039 2 U 1.960000E+02 0.000000E+00 - 0 0 0 0 654 1.011 8.882 26.260 2 U 2.000000E+02 0.000000E+00 - 0 0 0 0 611 0.549 1.359 52.341 2 U 2.020000E+02 0.000000E+00 - 0 0 0 0 337 2.931 4.521 42.401 2 U 2.040000E+02 0.000000E+00 - 0 0 0 0 732 1.935 4.329 27.257 2 U 2.050000E+02 0.000000E+00 - 0 0 0 0 345 5.354 4.521 56.447 2 U 2.050000E+02 0.000000E+00 - 0 0 0 0 81 3.094 8.400 48.045 2 U 2.070000E+02 0.000000E+00 - 0 0 0 0 471 1.922 8.300 32.882 2 U 2.100000E+02 0.000000E+00 - 0 0 0 0 150 4.158 3.099 56.570 2 U 2.140000E+02 0.000000E+00 - 0 0 0 0 132 3.013 4.231 37.386 2 U 2.140000E+02 0.000000E+00 - 0 0 0 0 434 1.961 4.486 27.335 2 U 2.150000E+02 0.000000E+00 - 0 0 0 0 766 1.303 4.253 43.375 2 U 2.160000E+02 0.000000E+00 - 0 0 0 0 241 1.656 3.134 32.267 2 U 2.170000E+02 0.000000E+00 - 0 0 0 0 119 1.800 3.070 32.267 2 U 2.200000E+02 0.000000E+00 - 0 0 0 0 520 4.366 7.095 56.107 2 U 2.200000E+02 0.000000E+00 - 0 0 0 0 423 3.934 8.094 44.766 2 U 2.250000E+02 0.000000E+00 - 0 0 0 0 432 1.961 3.355 27.335 2 U 2.260000E+02 0.000000E+00 - 0 0 0 0 572 1.482 0.760 43.300 2 U 2.260000E+02 0.000000E+00 - 0 0 0 0 658 1.011 1.872 26.260 2 U 2.280000E+02 0.000000E+00 - 0 0 0 0 763 1.303 0.727 43.375 2 U 2.290000E+02 0.000000E+00 - 0 0 0 0 674 1.302 4.427 44.431 2 U 2.300000E+02 0.000000E+00 - 0 0 0 0 768 1.303 7.829 43.375 2 U 2.300000E+02 0.000000E+00 - 0 0 0 0 761 3.778 8.094 44.766 2 U 2.320000E+02 0.000000E+00 - 0 0 0 0 224 0.758 1.543 25.455 2 U 2.330000E+02 0.000000E+00 - 0 0 0 0 747 1.359 0.549 43.300 2 U 2.350000E+02 0.000000E+00 - 0 0 0 0 688 3.255 4.589 46.597 2 U 2.370000E+02 0.000000E+00 - 0 0 0 0 574 1.482 8.065 43.300 2 U 2.380000E+02 0.000000E+00 - 0 0 0 0 585 1.872 4.314 41.448 2 U 2.390000E+02 0.000000E+00 - 0 0 0 0 416 0.866 4.001 21.018 2 U 2.400000E+02 0.000000E+00 - 0 0 0 0 621 3.170 1.558 43.711 2 U 2.410000E+02 0.000000E+00 - 0 0 0 0 576 1.482 0.549 43.300 2 U 2.410000E+02 0.000000E+00 - 0 0 0 0 108 3.099 1.859 43.711 2 U 2.460000E+02 0.000000E+00 - 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0 0 0 0 644 1.551 1.508 27.299 2 U 1.470000E+04 0.000000E+00 - 0 0 0 0 489 3.099 3.099 43.167 2 U 1.490000E+04 0.000000E+00 - 0 0 0 0 469 3.801 3.801 63.860 2 U 1.500000E+04 0.000000E+00 - 0 0 0 0 649 1.551 1.551 27.299 2 U 1.510000E+04 0.000000E+00 - 0 0 0 0 311 1.558 1.558 27.257 2 U 1.510000E+04 0.000000E+00 - 0 0 0 0 382 3.135 3.135 43.167 2 U 1.620000E+04 0.000000E+00 - 0 0 0 0 383 3.135 3.099 43.167 2 U 1.630000E+04 0.000000E+00 - 0 0 0 0 669 0.780 0.780 20.971 2 U 1.830000E+04 0.000000E+00 - 0 0 0 0 507 3.134 3.070 43.440 2 U 1.860000E+04 0.000000E+00 - 0 0 0 0 103 3.099 3.099 43.711 2 U 1.870000E+04 0.000000E+00 - 0 0 0 0 98 0.675 0.771 14.521 2 U 1.870000E+04 0.000000E+00 - 0 0 0 0 497 0.771 0.675 48.348 2 U 2.020000E+04 0.000000E+00 - 0 0 0 0 508 3.134 3.134 43.440 2 U 2.060000E+04 0.000000E+00 - 0 0 0 0 500 0.771 0.771 48.348 2 U 2.440000E+04 0.000000E+00 - 0 0 0 0 398 1.347 1.347 18.531 2 U 2.520000E+04 0.000000E+00 - 0 0 0 0 161 0.727 0.758 23.914 2 U 2.670000E+04 0.000000E+00 - 0 0 0 0 159 0.727 0.727 23.914 2 U 2.970000E+04 0.000000E+00 - 0 0 0 0 417 0.866 0.780 21.018 2 U 3.070000E+04 0.000000E+00 - 0 0 0 0 96 0.675 0.675 14.521 2 U 3.180000E+04 0.000000E+00 - 0 0 0 0 168 0.760 0.760 53.474 2 U 3.680000E+04 0.000000E+00 - 0 0 0 0 413 0.866 0.866 21.018 2 U 4.340000E+04 0.000000E+00 - 0 0 0 0 701 0.910 0.910 24.990 2 U 4.390000E+04 0.000000E+00 - 0 0 0 0 695 0.910 0.890 24.990 2 U 4.520000E+04 0.000000E+00 - 0 0 0 0 223 0.758 0.727 25.455 2 U 4.950000E+04 0.000000E+00 - 0 0 0 0 7 0.890 0.910 24.750 2 U 5.240000E+04 0.000000E+00 - 0 0 0 0 225 0.758 0.758 25.455 2 U 5.360000E+04 0.000000E+00 - 0 0 0 0 1 0.890 0.890 24.750 2 U 5.450000E+04 0.000000E+00 - 0 0 0 0 901 3.860 9.027 63.860 2 U 3.720000E+02 0.000000E+00 - 0 0 0 0 903 3.131 7.875 40.374 2 U 2.260000E+02 0.000000E+00 - 0 0 0 0 906 3.170 0.723 43.711 2 U 2.190000E+02 0.000000E+00 - 0 0 0 0 907 3.099 0.745 43.711 2 U 3.060000E+02 0.000000E+00 - 0 0 0 0 910 0.910 3.723 24.990 2 U 2.920000E+02 0.000000E+00 - 0 0 0 0 911 0.910 3.353 24.990 2 U 2.890000E+02 0.000000E+00 - 0 0 0 0 ; loop_ _Spectral_dim.ID _Spectral_dim.Axis_code _Spectral_dim.Spectrometer_frequency _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Under_sampling_type _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Value_first_point _Spectral_dim.Absolute_peak_positions _Spectral_dim.Acquisition _Spectral_dim.Center_frequency_offset _Spectral_dim.Encoding_code _Spectral_dim.Encoded_reduced_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 . . H 1 H . . 14.0261 ppm . . . 4.701 . . 30899 1 2 . . C 13 C . folded 28.2107 ppm . . . 43.00 . . 30899 1 3 . . H 1 H . . 14.0261 ppm . . . 4.701 . . 30899 1 stop_ save_ save_spectral_peak_list_2 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_list_2 _Spectral_peak_list.Entry_ID 30899 _Spectral_peak_list.ID 2 _Spectral_peak_list.Name . _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Chem_shift_reference_ID 1 _Spectral_peak_list.Chem_shift_reference_label $chem_shift_reference_1 _Spectral_peak_list.Experiment_ID 4 _Spectral_peak_list.Experiment_name '3D 1H-13C NOESY' _Spectral_peak_list.Experiment_class . _Spectral_peak_list.Experiment_type . _Spectral_peak_list.Number_of_spectral_dimensions 3 _Spectral_peak_list.Chemical_shift_list . _Spectral_peak_list.Assigned_chem_shift_list_ID 1 _Spectral_peak_list.Assigned_chem_shift_list_label $assigned_chemical_shifts_1 _Spectral_peak_list.Details . _Spectral_peak_list.Text_data_format text _Spectral_peak_list.Text_data ; # Number of dimensions 3 #FORMAT xeasy3D #INAME 1 HC #INAME 2 H #INAME 3 C #SPECTRUM C13NOESY HC H C 13 2.918 5.299 34.118 2 U 6.200000E+01 0.000000E+00 - 0 0 0 0 88 1.600 7.317 25.390 2 U 3.520000E+02 0.000000E+00 - 0 0 0 0 104 1.600 7.295 25.390 2 U 4.260000E+02 0.000000E+00 - 0 0 0 0 105 3.457 7.991 41.676 2 U 4.280000E+02 0.000000E+00 - 0 0 0 0 115 1.129 8.923 31.882 2 U 4.680000E+02 0.000000E+00 - 0 0 0 0 146 3.021 9.053 32.263 2 U 5.620000E+02 0.000000E+00 - 0 0 0 0 155 1.423 7.602 41.599 2 U 5.800000E+02 0.000000E+00 - 0 0 0 0 157 3.270 7.776 40.599 2 U 5.900000E+02 0.000000E+00 - 0 0 0 0 169 3.708 7.881 47.289 2 U 6.080000E+02 0.000000E+00 - 0 0 0 0 172 3.124 9.167 34.118 2 U 6.240000E+02 0.000000E+00 - 0 0 0 0 178 3.457 9.014 41.676 2 U 6.500000E+02 0.000000E+00 - 0 0 0 0 181 1.600 4.253 25.390 2 U 6.520000E+02 0.000000E+00 - 0 0 0 0 182 4.040 7.881 47.289 2 U 6.680000E+02 0.000000E+00 - 0 0 0 0 186 4.056 9.154 58.727 2 U 6.740000E+02 0.000000E+00 - 0 0 0 0 192 2.721 1.353 43.423 2 U 3.882000E+03 0.000000E+00 - 0 0 0 0 198 3.124 9.310 34.118 2 U 7.160000E+02 0.000000E+00 - 0 0 0 0 202 1.965 8.661 39.670 2 U 7.320000E+02 0.000000E+00 - 0 0 0 0 207 3.868 2.921 45.533 2 U 7.480000E+02 0.000000E+00 - 0 0 0 0 209 3.664 2.291 51.229 2 U 7.500000E+02 0.000000E+00 - 0 0 0 0 210 3.868 2.889 45.533 2 U 7.560000E+02 0.000000E+00 - 0 0 0 0 223 0.817 7.609 25.675 2 U 7.840000E+02 0.000000E+00 - 0 0 0 0 224 4.002 1.639 60.646 2 U 7.840000E+02 0.000000E+00 - 0 0 0 0 244 3.124 5.299 34.118 2 U 8.080000E+02 0.000000E+00 - 0 0 0 0 249 2.209 9.014 41.676 2 U 8.280000E+02 0.000000E+00 - 0 0 0 0 262 3.457 8.923 41.676 2 U 8.540000E+02 0.000000E+00 - 0 0 0 0 265 4.013 8.066 51.229 2 U 8.680000E+02 0.000000E+00 - 0 0 0 0 279 3.664 8.066 51.229 2 U 8.900000E+02 0.000000E+00 - 0 0 0 0 284 0.846 8.066 27.190 2 U 9.080000E+02 0.000000E+00 - 0 0 0 0 286 2.203 8.368 36.660 2 U 9.220000E+02 0.000000E+00 - 0 0 0 0 299 1.503 7.871 29.200 2 U 9.500000E+02 0.000000E+00 - 0 0 0 0 303 3.036 8.640 38.976 2 U 1.166000E+03 0.000000E+00 - 0 0 0 0 311 5.450 9.742 58.355 2 U 9.760000E+02 0.000000E+00 - 0 0 0 0 320 2.209 0.631 41.676 2 U 1.006000E+03 0.000000E+00 - 0 0 0 0 321 3.270 8.424 40.599 2 U 1.006000E+03 0.000000E+00 - 0 0 0 0 325 6.001 9.053 58.473 2 U 1.010000E+03 0.000000E+00 - 0 0 0 0 329 1.600 2.862 25.390 2 U 1.028000E+03 0.000000E+00 - 0 0 0 0 330 1.275 7.491 46.859 2 U 1.028000E+03 0.000000E+00 - 0 0 0 0 338 1.965 8.373 39.670 2 U 1.048000E+03 0.000000E+00 - 0 0 0 0 341 1.660 4.253 41.294 2 U 1.060000E+03 0.000000E+00 - 0 0 0 0 344 1.171 7.099 27.190 2 U 1.062000E+03 0.000000E+00 - 0 0 0 0 352 2.721 0.611 43.423 2 U 4.158000E+03 0.000000E+00 - 0 0 0 0 355 0.357 8.661 14.074 2 U 1.100000E+03 0.000000E+00 - 0 0 0 0 356 4.002 8.088 60.646 2 U 1.104000E+03 0.000000E+00 - 0 0 0 0 357 4.394 8.640 58.092 2 U 7.600000E+02 0.000000E+00 - 0 0 0 0 360 0.611 2.625 21.514 2 U 1.118000E+03 0.000000E+00 - 0 0 0 0 367 2.857 8.640 38.976 2 U 1.142000E+03 0.000000E+00 - 0 0 0 0 371 3.021 8.310 32.263 2 U 1.162000E+03 0.000000E+00 - 0 0 0 0 372 2.285 8.588 34.507 2 U 1.166000E+03 0.000000E+00 - 0 0 0 0 377 2.918 8.661 34.118 2 U 1.186000E+03 0.000000E+00 - 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0 0 0 0 3952 1.171 2.431 27.190 2 U 1.762000E+03 0.000000E+00 - 0 0 0 0 3959 0.846 1.871 27.190 2 U 2.622000E+03 0.000000E+00 - 0 0 0 0 4146 3.954 8.104 64.206 2 U 3.128000E+03 0.000000E+00 - 0 0 0 0 4147 3.954 4.176 64.206 2 U 1.240200E+04 0.000000E+00 - 0 0 0 0 4159 1.598 2.274 27.018 2 U 3.780000E+03 0.000000E+00 - 0 0 0 0 4280 0.357 6.585 14.074 2 U 1.358000E+03 0.000000E+00 - 0 0 0 0 4281 0.357 6.785 14.074 2 U 3.234000E+03 0.000000E+00 - 0 0 0 0 4282 0.357 7.605 14.074 2 U 1.642000E+03 0.000000E+00 - 0 0 0 0 4308 0.939 4.360 29.321 2 U 1.174000E+03 0.000000E+00 - 0 0 0 0 4430 0.737 8.071 17.998 2 U 3.044000E+03 0.000000E+00 - 0 0 0 0 4540 2.721 8.071 43.423 2 U 1.544000E+03 0.000000E+00 - 0 0 0 0 4542 0.400 5.354 17.931 2 U 3.948000E+03 0.000000E+00 - 0 0 0 0 4543 0.561 5.354 11.065 2 U 1.182000E+03 0.000000E+00 - 0 0 0 0 4544 3.110 6.788 46.337 2 U 8.980000E+02 0.000000E+00 - 0 0 0 0 4547 0.400 6.785 17.931 2 U 1.658000E+03 0.000000E+00 - 0 0 0 0 4551 0.631 7.066 24.230 2 U 2.248000E+03 0.000000E+00 - 0 0 0 0 4552 0.631 6.756 24.230 2 U 2.568000E+03 0.000000E+00 - 0 0 0 0 4553 0.669 2.488 18.177 2 U 2.150000E+03 0.000000E+00 - 0 0 0 0 4554 0.669 2.698 18.177 2 U 2.368000E+03 0.000000E+00 - 0 0 0 0 4355 5.404 7.117 59.486 2 U 8.800000E+02 0.000000E+00 - 0 0 0 0 4356 5.404 8.071 59.486 2 U 2.660000E+03 0.000000E+00 - 0 0 0 0 4358 4.178 7.117 73.166 2 U 1.044000E+03 0.000000E+00 - 0 0 0 0 4683 0.561 3.131 11.065 2 U 2.654000E+03 0.000000E+00 - 0 0 0 0 4684 0.561 2.692 11.065 2 U 4.700000E+02 0.000000E+00 - 0 0 0 0 4685 0.561 6.785 11.065 2 U 2.158000E+03 0.000000E+00 - 0 0 0 0 ; loop_ _Spectral_dim.ID _Spectral_dim.Axis_code _Spectral_dim.Spectrometer_frequency _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Under_sampling_type _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Value_first_point _Spectral_dim.Absolute_peak_positions _Spectral_dim.Acquisition _Spectral_dim.Center_frequency_offset _Spectral_dim.Encoding_code _Spectral_dim.Encoded_reduced_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 . . H 1 H . . 14.0261 ppm . . . 4.701 . . 30899 2 2 . . C 13 C . . 75.000 ppm . . . 43.000 . . 30899 2 3 . . H 1 H . . 14.0261 ppm . . . 4.701 . . 30899 2 stop_ save_ save_spectral_peak_list_3 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_list_3 _Spectral_peak_list.Entry_ID 30899 _Spectral_peak_list.ID 3 _Spectral_peak_list.Name . _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Chem_shift_reference_ID 1 _Spectral_peak_list.Chem_shift_reference_label $chem_shift_reference_1 _Spectral_peak_list.Experiment_ID 5 _Spectral_peak_list.Experiment_name '3D 1H-15N NOESY' _Spectral_peak_list.Experiment_class . _Spectral_peak_list.Experiment_type . _Spectral_peak_list.Number_of_spectral_dimensions 3 _Spectral_peak_list.Chemical_shift_list . _Spectral_peak_list.Assigned_chem_shift_list_ID 1 _Spectral_peak_list.Assigned_chem_shift_list_label $assigned_chemical_shifts_1 _Spectral_peak_list.Details . _Spectral_peak_list.Text_data_format text _Spectral_peak_list.Text_data ; # Number of dimensions 3 #FORMAT xeasy3D #INAME 1 HN #INAME 2 H #INAME 3 N #SPECTRUM N15NOESY HN H N 19 7.871 2.919 118.471 2 U 3.200000E+02 0.000000E+00 - 0 0 0 0 21 8.267 1.895 110.197 2 U 3.260000E+02 0.000000E+00 - 0 0 0 0 23 9.167 3.124 112.374 2 U 3.290000E+02 0.000000E+00 - 0 0 0 0 25 8.311 6.257 122.087 2 U 3.450000E+02 0.000000E+00 - 0 0 0 0 27 9.167 2.918 112.374 2 U 3.530000E+02 0.000000E+00 - 0 0 0 0 34 8.267 2.203 110.197 2 U 3.930000E+02 0.000000E+00 - 0 0 0 0 37 7.838 9.742 113.723 2 U 4.010000E+02 0.000000E+00 - 0 0 0 0 38 8.104 9.742 122.918 2 U 4.060000E+02 0.000000E+00 - 0 0 0 0 42 8.833 3.245 124.792 2 U 4.310000E+02 0.000000E+00 - 0 0 0 0 45 8.923 8.157 128.801 2 U 4.760000E+02 0.000000E+00 - 0 0 0 0 48 8.640 8.201 118.120 2 U 5.050000E+02 0.000000E+00 - 0 0 0 0 49 8.267 2.857 110.197 2 U 5.130000E+02 0.000000E+00 - 0 0 0 0 50 8.981 6.257 116.666 2 U 5.230000E+02 0.000000E+00 - 0 0 0 0 54 9.014 2.467 110.124 2 U 5.550000E+02 0.000000E+00 - 0 0 0 0 55 9.742 9.263 119.314 2 U 5.590000E+02 0.000000E+00 - 0 0 0 0 56 8.923 7.602 128.801 2 U 5.600000E+02 0.000000E+00 - 0 0 0 0 57 8.157 7.602 123.984 2 U 5.700000E+02 0.000000E+00 - 0 0 0 0 59 9.263 7.024 123.256 2 U 9.240000E+02 0.000000E+00 - 0 0 0 0 60 9.167 2.441 112.374 2 U 5.820000E+02 0.000000E+00 - 0 0 0 0 61 7.295 3.570 120.804 2 U 5.870000E+02 0.000000E+00 - 0 0 0 0 64 8.981 1.564 116.666 2 U 5.920000E+02 0.000000E+00 - 0 0 0 0 65 8.661 9.310 119.476 2 U 6.080000E+02 0.000000E+00 - 0 0 0 0 66 7.295 2.924 120.804 2 U 6.100000E+02 0.000000E+00 - 0 0 0 0 68 8.440 2.208 117.413 2 U 6.130000E+02 0.000000E+00 - 0 0 0 0 70 8.661 2.695 119.476 2 U 6.360000E+02 0.000000E+00 - 0 0 0 0 72 8.833 1.564 124.792 2 U 6.420000E+02 0.000000E+00 - 0 0 0 0 76 8.440 3.132 117.413 2 U 6.630000E+02 0.000000E+00 - 0 0 0 0 79 8.104 1.030 122.918 2 U 6.690000E+02 0.000000E+00 - 0 0 0 0 81 9.263 9.742 123.256 2 U 6.930000E+02 0.000000E+00 - 0 0 0 0 82 8.104 3.017 122.918 2 U 6.950000E+02 0.000000E+00 - 0 0 0 0 85 8.234 3.110 129.050 2 U 7.020000E+02 0.000000E+00 - 0 0 0 0 90 7.838 6.001 113.723 2 U 7.270000E+02 0.000000E+00 - 0 0 0 0 91 9.167 1.552 112.374 2 U 7.330000E+02 0.000000E+00 - 0 0 0 0 94 9.742 7.838 119.314 2 U 7.570000E+02 0.000000E+00 - 0 0 0 0 97 8.373 4.629 126.611 2 U 7.620000E+02 0.000000E+00 - 0 0 0 0 98 8.311 8.981 122.087 2 U 7.720000E+02 0.000000E+ - 0 0 0 0 100 9.053 3.274 124.792 2 U 7.780000E+02 0.000000E+00 - 0 0 0 0 101 8.833 2.224 124.792 2 U 7.790000E+02 0.000000E+00 - 0 0 0 0 103 9.014 2.209 110.124 2 U 7.890000E+02 0.000000E+00 - 0 0 0 0 104 7.687 6.942 116.469 2 U 7.940000E+02 0.000000E+00 - 0 0 0 0 105 8.923 2.467 128.801 2 U 8.120000E+02 0.000000E+00 - 0 0 0 0 106 9.263 0.611 123.256 2 U 8.170000E+02 0.000000E+00 - 0 0 0 0 110 8.981 8.311 116.666 2 U 8.220000E+02 0.000000E+00 - 0 0 0 0 111 9.154 8.104 123.398 2 U 8.320000E+02 0.000000E+00 - 0 0 0 0 112 9.014 3.457 110.124 2 U 8.320000E+02 0.000000E+00 - 0 0 0 0 113 9.742 5.450 119.314 2 U 8.360000E+02 0.000000E+00 - 0 0 0 0 114 7.991 3.457 120.994 2 U 8.500000E+02 0.000000E+00 - 0 0 0 0 117 8.234 8.910 129.050 2 U 8.580000E+02 0.000000E+00 - 0 0 0 0 118 9.053 6.001 124.792 2 U 8.580000E+02 0.000000E+00 - 0 0 0 0 119 8.311 1.068 122.087 2 U 8.690000E+02 0.000000E+00 - 0 0 0 0 121 8.201 8.640 120.574 2 U 8.720000E+02 0.000000E+00 - 0 0 0 0 122 8.981 1.626 116.666 2 U 8.740000E+02 0.000000E+00 - 0 0 0 0 123 7.881 3.708 109.778 2 U 8.840000E+02 0.000000E+00 - 0 0 0 0 125 9.014 2.031 110.124 2 U 8.960000E+02 0.000000E+00 - 0 0 0 0 129 8.234 1.259 129.050 2 U 9.120000E+02 0.000000E+00 - 0 0 0 0 130 8.157 2.031 123.984 2 U 9.130000E+02 0.000000E+00 - 0 0 0 0 131 8.104 3.274 122.918 2 U 9.130000E+02 0.000000E+00 - 0 0 0 0 133 7.894 1.739 122.362 2 U 1.591000E+03 0.000000E+00 - 0 0 0 0 137 8.373 8.661 126.611 2 U 9.560000E+02 0.000000E+00 - 0 0 0 0 138 9.716 1.868 123.740 2 U 9.950000E+02 0.000000E+00 - 0 0 0 0 139 7.933 2.435 116.600 2 U 9.580000E+02 0.000000E+00 - 0 0 0 0 140 8.088 8.661 103.841 2 U 9.630000E+02 0.000000E+00 - 0 0 0 0 141 9.053 3.021 124.792 2 U 9.660000E+02 0.000000E+00 - 0 0 0 0 144 7.295 3.721 120.804 2 U 9.670000E+02 0.000000E+00 - 0 0 0 0 145 7.602 8.923 128.937 2 U 9.670000E+02 0.000000E+00 - 0 0 0 0 147 8.765 7.445 121.258 2 U 9.740000E+02 0.000000E+00 - 0 0 0 0 150 8.661 7.231 119.476 2 U 1.000000E+03 0.000000E+00 - 0 0 0 0 153 8.923 3.457 128.801 2 U 1.009000E+03 0.000000E+00 - 0 0 0 0 154 8.066 3.664 116.906 2 U 1.013000E+03 0.000000E+00 - 0 0 0 0 155 8.661 8.088 119.476 2 U 1.014000E+03 0.000000E+00 - 0 0 0 0 156 8.833 8.981 124.792 2 U 1.017000E+03 0.000000E+00 - 0 0 0 0 157 8.923 2.209 128.801 2 U 1.034000E+03 0.000000E+00 - 0 0 0 0 158 8.424 7.069 125.260 2 U 1.037000E+03 0.000000E+00 - 0 0 0 0 159 8.710 2.115 119.843 2 U 1.037000E+03 0.000000E+00 - 0 0 0 0 161 8.311 1.639 122.087 2 U 1.049000E+03 0.000000E+00 - 0 0 0 0 162 8.640 3.036 118.120 2 U 1.067000E+03 0.000000E+00 - 0 0 0 0 164 8.833 7.881 124.792 2 U 1.072000E+03 0.000000E+00 - 0 0 0 0 165 9.053 3.682 124.792 2 U 1.073000E+03 0.000000E+00 - 0 0 0 0 168 7.991 4.502 120.994 2 U 1.095000E+03 0.000000E+00 - 0 0 0 0 169 8.923 0.004 128.801 2 U 1.099000E+03 0.000000E+00 - 0 0 0 0 171 8.104 2.825 122.918 2 U 1.107000E+03 0.000000E+00 - 0 0 0 0 173 8.981 2.224 116.666 2 U 1.113000E+03 0.000000E+00 - 0 0 0 0 176 8.104 2.783 122.918 2 U 1.126000E+03 0.000000E+00 - 0 0 0 0 177 7.602 8.157 128.937 2 U 1.131000E+03 0.000000E+00 - 0 0 0 0 179 8.440 3.685 117.413 2 U 1.142000E+03 0.000000E+00 - 0 0 0 0 180 8.256 7.069 119.521 2 U 1.146000E+03 0.000000E+00 - 0 0 0 0 183 7.890 1.901 113.236 2 U 1.060000E+03 0.000000E+00 - 0 0 0 0 184 9.742 8.104 119.314 2 U 1.163000E+03 0.000000E+00 - 0 0 0 0 185 6.942 7.687 120.253 2 U 1.163000E+03 0.000000E+00 - 0 0 0 0 187 8.311 2.695 122.087 2 U 1.168000E+03 0.000000E+00 - 0 0 0 0 188 8.234 8.661 129.050 2 U 1.175000E+03 0.000000E+00 - 0 0 0 0 189 8.157 2.467 123.984 2 U 1.178000E+03 0.000000E+00 - 0 0 0 0 191 8.240 0.783 118.584 2 U 1.192000E+03 0.000000E+00 - 0 0 0 0 192 7.445 8.280 119.174 2 U 1.197000E+03 0.000000E+00 - 0 0 0 0 193 7.991 2.209 120.994 2 U 1.198000E+03 0.000000E+00 - 0 0 0 0 194 8.104 1.615 122.918 2 U 1.199000E+03 0.000000E+00 - 0 0 0 0 197 6.942 3.375 120.253 2 U 1.210000E+03 0.000000E+00 - 0 0 0 0 198 7.933 2.779 116.600 2 U 1.212000E+03 0.000000E+00 - 0 0 0 0 199 8.311 3.110 122.087 2 U 1.220000E+03 0.000000E+00 - 0 0 0 0 200 8.310 2.899 117.471 2 U 1.221000E+03 0.000000E+00 - 0 0 0 0 203 7.890 1.086 113.236 2 U 1.205000E+03 0.000000E+00 - 0 0 0 0 206 7.991 1.720 120.994 2 U 1.242000E+03 0.000000E+00 - 0 0 0 0 208 8.102 2.721 116.587 2 U 1.250000E+03 0.000000E+00 - 0 0 0 0 209 6.942 9.154 120.253 2 U 1.253000E+03 0.000000E+00 - 0 0 0 0 211 8.310 3.021 117.471 2 U 1.257000E+03 0.000000E+00 - 0 0 0 0 212 7.469 2.997 120.684 2 U 1.266000E+03 0.000000E+00 - 0 0 0 0 213 9.154 6.942 123.398 2 U 1.285000E+03 0.000000E+00 - 0 0 0 0 217 9.263 3.349 123.256 2 U 1.295000E+03 0.000000E+00 - 0 0 0 0 218 7.991 1.616 120.994 2 U 1.297000E+03 0.000000E+00 - 0 0 0 0 223 8.440 3.781 117.413 2 U 1.256000E+03 0.000000E+00 - 0 0 0 0 226 8.588 1.606 127.819 2 U 1.338000E+03 0.000000E+00 - 0 0 0 0 227 8.424 4.815 125.260 2 U 1.344000E+03 0.000000E+00 - 0 0 0 0 229 8.311 8.088 122.087 2 U 1.350000E+03 0.000000E+00 - 0 0 0 0 230 8.104 6.001 122.918 2 U 1.356000E+03 0.000000E+00 - 0 0 0 0 231 9.263 3.249 123.256 2 U 1.361000E+03 0.000000E+00 - 0 0 0 0 232 6.942 4.077 120.253 2 U 1.367000E+03 0.000000E+00 - 0 0 0 0 233 9.053 4.176 124.792 2 U 1.369000E+03 0.000000E+00 - 0 0 0 0 234 8.640 2.857 118.120 2 U 1.373000E+03 0.000000E+00 - 0 0 0 0 235 9.053 1.030 124.792 2 U 1.382000E+03 0.000000E+00 - 0 0 0 0 237 8.416 3.274 118.492 2 U 1.387000E+03 0.000000E+00 - 0 0 0 0 239 7.469 3.108 120.684 2 U 1.390000E+03 0.000000E+00 - 0 0 0 0 240 8.310 2.686 117.471 2 U 1.399000E+03 0.000000E+00 - 0 0 0 0 241 7.838 1.030 113.723 2 U 1.400000E+03 0.000000E+00 - 0 0 0 0 242 7.602 1.423 128.937 2 U 1.400000E+03 0.000000E+00 - 0 0 0 0 243 9.742 3.274 119.314 2 U 1.400000E+03 0.000000E+00 - 0 0 0 0 244 8.833 1.626 124.792 2 U 1.409000E+03 0.000000E+00 - 0 0 0 0 245 8.373 1.965 126.611 2 U 1.486000E+03 0.000000E+00 - 0 0 0 0 246 8.311 7.860 122.087 2 U 1.420000E+03 0.000000E+00 - 0 0 0 0 247 8.833 4.040 124.792 2 U 1.422000E+03 0.000000E+00 - 0 0 0 0 248 6.942 3.692 120.253 2 U 1.428000E+03 0.000000E+00 - 0 0 0 0 249 8.833 3.708 124.792 2 U 1.442000E+03 0.000000E+00 - 0 0 0 0 250 7.776 2.552 130.314 2 U 1.443000E+03 0.000000E+00 - 0 0 0 0 251 9.716 1.259 123.740 2 U 1.446000E+03 0.000000E+00 - 0 0 0 0 252 8.710 4.260 119.843 2 U 1.448000E+03 0.000000E+00 - 0 0 0 0 253 8.234 0.357 129.050 2 U 1.448000E+03 0.000000E+00 - 0 0 0 0 254 8.310 3.274 117.471 2 U 1.460000E+03 0.000000E+00 - 0 0 0 0 255 8.104 0.781 122.918 2 U 1.467000E+03 0.000000E+00 - 0 0 0 0 258 8.311 7.881 122.087 2 U 1.479000E+03 0.000000E+00 - 0 0 0 0 260 8.104 9.154 122.918 2 U 1.488000E+03 0.000000E+00 - 0 0 0 0 262 8.661 3.836 119.476 2 U 1.503000E+03 0.000000E+00 - 0 0 0 0 264 7.445 7.099 119.174 2 U 1.508000E+03 0.000000E+00 - 0 0 0 0 265 8.765 7.890 121.258 2 U 1.520000E+03 0.000000E+00 - 0 0 0 0 266 8.910 3.868 122.920 2 U 1.520000E+03 0.000000E+00 - 0 0 0 0 267 8.661 0.357 119.476 2 U 1.522000E+03 0.000000E+00 - 0 0 0 0 268 7.881 8.311 109.778 2 U 1.522000E+03 0.000000E+00 - 0 0 0 0 269 8.833 8.833 124.792 2 U 1.529000E+03 0.000000E+00 - 0 0 0 0 271 9.053 2.825 124.792 2 U 1.540000E+03 0.000000E+00 - 0 0 0 0 272 8.640 3.870 118.120 2 U 1.542000E+03 0.000000E+00 - 0 0 0 0 274 7.881 2.224 109.778 2 U 1.544000E+03 0.000000E+00 - 0 0 0 0 275 9.053 2.783 124.792 2 U 1.547000E+03 0.000000E+00 - 0 0 0 0 276 7.295 0.783 120.804 2 U 1.555000E+03 0.000000E+00 - 0 0 0 0 278 8.311 0.357 122.087 2 U 1.564000E+03 0.000000E+00 - 0 0 0 0 280 8.066 3.083 116.906 2 U 1.204000E+03 0.000000E+00 - 0 0 0 0 281 8.157 8.923 123.984 2 U 1.572000E+03 0.000000E+00 - 0 0 0 0 282 8.981 0.669 116.666 2 U 1.579000E+03 0.000000E+00 - 0 0 0 0 283 8.066 4.220 116.906 2 U 1.600000E+03 0.000000E+00 - 0 0 0 0 284 7.469 0.678 120.684 2 U 1.606000E+03 0.000000E+00 - 0 0 0 0 286 7.881 4.178 109.778 2 U 1.607000E+03 0.000000E+00 - 0 0 0 0 287 8.088 8.311 103.841 2 U 1.607000E+03 0.000000E+00 - 0 0 0 0 288 8.416 4.056 118.492 2 U 1.608000E+03 0.000000E+00 - 0 0 0 0 289 8.661 4.178 119.476 2 U 1.617000E+03 0.000000E+00 - 0 0 0 0 290 8.004 0.783 117.868 2 U 1.618000E+03 0.000000E+00 - 0 0 0 0 291 7.687 2.783 116.469 2 U 1.625000E+03 0.000000E+00 - 0 0 0 0 293 8.424 3.270 125.260 2 U 1.640000E+03 0.000000E+00 - 0 0 0 0 298 8.102 1.868 116.587 2 U 1.652000E+03 0.000000E+00 - 0 0 0 0 300 7.890 8.765 113.236 2 U 1.660000E+03 0.000000E+00 - 0 0 0 0 301 8.234 3.836 129.050 2 U 1.665000E+03 0.000000E+00 - 0 0 0 0 302 8.833 4.519 124.792 2 U 1.677000E+03 0.000000E+00 - 0 0 0 0 303 8.661 3.856 119.476 2 U 1.677000E+03 0.000000E+00 - 0 0 0 0 304 7.491 8.022 117.371 2 U 1.680000E+03 0.000000E+00 - 0 0 0 0 306 9.053 8.104 124.792 2 U 1.692000E+03 0.000000E+00 - 0 0 0 0 307 9.053 3.886 124.792 2 U 1.703000E+03 0.000000E+00 - 0 0 0 0 308 8.201 7.058 120.574 2 U 1.725000E+03 0.000000E+00 - 0 0 0 0 309 8.661 5.299 119.476 2 U 1.731000E+03 0.000000E+00 - 0 0 0 0 310 7.445 8.765 119.174 2 U 1.739000E+03 0.000000E+00 - 0 0 0 0 312 8.923 3.866 128.801 2 U 1.740000E+03 0.000000E+00 - 0 0 0 0 313 8.088 7.860 103.841 2 U 1.768000E+03 0.000000E+00 - 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0 0 0 0 1057 8.310 1.965 117.471 2 U 2.902000E+03 0.000000E+00 - 0 0 0 0 1058 8.310 2.069 117.471 2 U 1.967000E+03 0.000000E+00 - 0 0 0 0 1060 8.310 2.686 117.471 2 U 1.399000E+03 0.000000E+00 - 0 0 0 0 1061 8.310 3.687 117.471 2 U 7.900000E+02 0.000000E+00 - 0 0 0 0 1062 8.310 9.154 117.471 2 U 1.048000E+03 0.000000E+00 - 0 0 0 0 1063 6.942 9.742 117.471 2 U 7.160000E+02 0.000000E+00 - 0 0 0 0 1064 6.942 3.375 117.471 2 U 1.210000E+03 0.000000E+00 - 0 0 0 0 1065 6.942 3.692 117.471 2 U 1.428000E+03 0.000000E+00 - 0 0 0 0 1067 8.440 7.991 117.413 2 U 7.780000E+02 0.000000E+00 - 0 0 0 0 1068 8.440 9.014 117.413 2 U 8.230000E+02 0.000000E+00 - 0 0 0 0 1069 8.440 4.256 117.413 2 U 4.030000E+03 0.000000E+00 - 0 0 0 0 1070 8.440 0.771 117.413 2 U 1.222000E+03 0.000000E+00 - 0 0 0 0 1071 7.991 1.616 120.994 2 U 1.297000E+03 0.000000E+00 - 0 0 0 0 1073 7.991 8.440 120.994 2 U 1.066000E+03 0.000000E+00 - 0 0 0 0 1075 9.014 0.476 110.124 2 U 3.572000E+03 0.000000E+00 - 0 0 0 0 1076 9.014 1.259 110.124 2 U 1.294000E+03 0.000000E+00 - 0 0 0 0 1078 8.910 6.785 122.920 2 U 1.061000E+03 0.000000E+00 - 0 0 0 0 1080 8.910 1.259 122.920 2 U 1.510000E+03 0.000000E+00 - 0 0 0 0 1081 8.910 0.476 122.920 2 U 4.188000E+03 0.000000E+00 - 0 0 0 0 1082 8.234 0.357 129.050 2 U 1.448000E+03 0.000000E+00 - 0 0 0 0 1086 8.234 4.568 129.050 2 U 4.797000E+03 0.000000E+00 - 0 0 0 0 1087 8.234 4.629 129.050 2 U 3.220000E+03 0.000000E+00 - 0 0 0 0 1088 8.234 0.948 129.050 2 U 3.312000E+03 0.000000E+00 - 0 0 0 0 1089 8.373 2.467 126.611 2 U 6.570000E+02 0.000000E+00 - 0 0 0 0 1090 8.373 1.278 126.611 2 U 2.757000E+03 0.000000E+00 - 0 0 0 0 1091 8.373 0.959 126.611 2 U 5.190000E+03 0.000000E+00 - 0 0 0 0 1092 8.373 0.939 126.611 2 U 5.528000E+03 0.000000E+00 - 0 0 0 0 1093 8.373 0.771 126.611 2 U 6.761000E+03 0.000000E+00 - 0 0 0 0 1094 8.373 4.743 122.087 2 U 3.092000E+03 0.000000E+00 - 0 0 0 0 1095 8.373 1.731 122.087 2 U 1.221000E+03 0.000000E+00 - 0 0 0 0 1096 8.373 7.860 122.087 2 U 1.420000E+03 0.000000E+00 - 0 0 0 0 1097 8.373 1.731 122.087 2 U 9.970000E+02 0.000000E+00 - 0 0 0 0 1098 7.881 0.357 109.778 2 U 2.004000E+03 0.000000E+00 - 0 0 0 0 1099 8.088 7.739 103.841 2 U 1.116000E+03 0.000000E+00 - 0 0 0 0 1102 8.661 8.311 119.476 2 U 1.687000E+03 0.000000E+00 - 0 0 0 0 1103 8.661 9.167 119.476 2 U 5.710000E+02 0.000000E+00 - 0 0 0 0 1104 8.661 7.739 119.476 2 U 7.580000E+02 0.000000E+00 - 0 0 0 0 1106 8.661 5.299 119.476 2 U 1.731000E+03 0.000000E+00 - 0 0 0 0 1107 8.661 3.110 119.476 2 U 6.707000E+03 0.000000E+00 - 0 0 0 0 1108 8.661 2.918 119.476 2 U 2.781000E+03 0.000000E+00 - 0 0 0 0 1109 8.661 2.695 119.476 2 U 6.360000E+02 0.000000E+00 - 0 0 0 0 1110 8.661 0.948 119.476 2 U 2.634000E+03 0.000000E+00 - 0 0 0 0 1111 9.310 9.310 131.854 2 U 4.781000E+03 0.000000E+00 - 0 0 0 0 1112 9.310 8.661 131.854 2 U 5.330000E+02 0.000000E+00 - 0 0 0 0 1113 9.310 8.373 131.854 2 U 5.340000E+02 0.000000E+00 - 0 0 0 0 1114 9.310 7.231 131.854 2 U 7.610000E+02 0.000000E+00 - 0 0 0 0 1115 9.310 5.299 131.854 2 U 2.862000E+03 0.000000E+00 - 0 0 0 0 1116 9.310 4.724 131.854 2 U 1.388000E+03 0.000000E+00 - 0 0 0 0 1117 9.310 3.124 131.854 2 U 8.940000E+02 0.000000E+00 - 0 0 0 0 1118 9.310 2.918 131.854 2 U 6.950000E+02 0.000000E+00 - 0 0 0 0 1119 9.310 1.900 131.854 2 U 1.551000E+03 0.000000E+00 - 0 0 0 0 1120 9.310 1.552 131.854 2 U 4.800000E+02 0.000000E+00 - 0 0 0 0 1121 9.310 0.835 131.854 2 U 1.970000E+03 0.000000E+00 - 0 0 0 0 1122 9.310 0.651 131.854 2 U 3.252000E+03 0.000000E+00 - 0 0 0 0 1123 9.310 0.631 131.854 2 U 3.252000E+03 0.000000E+00 - 0 0 0 0 1125 9.167 1.552 112.374 2 U 7.330000E+02 0.000000E+00 - 0 0 0 0 1126 9.167 1.900 112.374 2 U 5.140000E+02 0.000000E+00 - 0 0 0 0 1127 9.167 2.918 112.374 2 U 3.530000E+02 0.000000E+00 - 0 0 0 0 1128 9.167 3.124 112.374 2 U 3.290000E+02 0.000000E+00 - 0 0 0 0 1130 9.742 9.053 119.314 2 U 9.370000E+02 0.000000E+00 - 0 0 0 0 1131 9.742 9.742 119.314 2 U 1.277000E+03 0.000000E+00 - 0 0 0 0 1132 9.742 8.256 119.314 2 U 7.130000E+02 0.000000E+00 - 0 0 0 0 1134 9.742 4.077 119.314 2 U 1.119000E+03 0.000000E+00 - 0 0 0 0 1135 9.742 1.552 119.314 2 U 1.516000E+03 0.000000E+00 - 0 0 0 0 1136 9.263 7.991 123.256 2 U 1.504000E+03 0.000000E+00 - 0 0 0 0 1137 9.263 4.265 123.256 2 U 6.430000E+02 0.000000E+00 - 0 0 0 0 1138 9.263 3.900 123.256 2 U 2.813000E+03 0.000000E+00 - 0 0 0 0 1140 9.263 1.684 123.256 2 U 1.059000E+03 0.000000E+00 - 0 0 0 0 1141 9.263 1.259 123.256 2 U 9.010000E+02 0.000000E+00 - 0 0 0 0 1142 9.716 3.870 123.740 2 U 5.260000E+03 0.000000E+00 - 0 0 0 0 1143 9.716 0.835 123.740 2 U 1.075000E+03 0.000000E+00 - 0 0 0 0 1144 8.102 0.611 116.587 2 U 5.759000E+03 0.000000E+00 - 0 0 0 0 1145 8.102 2.625 116.587 2 U 1.121000E+03 0.000000E+00 - 0 0 0 0 1146 7.469 1.563 120.684 2 U 7.161000E+03 0.000000E+00 - 0 0 0 0 1147 7.469 3.565 120.684 2 U 2.036000E+03 0.000000E+00 - 0 0 0 0 1148 8.031 3.801 120.388 2 U 8.099000E+03 0.000000E+00 - 0 0 0 0 1151 8.031 9.716 120.388 2 U 1.202600E+03 0.000000E+00 - 0 0 0 0 1152 7.871 3.565 118.471 2 U 2.158000E+03 0.000000E+00 - 0 0 0 0 1153 7.871 0.542 118.471 2 U 5.284000E+03 0.000000E+00 - 0 0 0 0 1154 8.201 4.303 120.574 2 U 7.636000E+03 0.000000E+00 - 0 0 0 0 1155 7.576 3.935 118.353 2 U 5.548000E+03 0.000000E+00 - 0 0 0 0 1156 7.859 4.234 107.817 2 U 4.357000E+03 0.000000E+00 - 0 0 0 0 1157 7.859 1.790 107.817 2 U 2.271000E+03 0.000000E+00 - 0 0 0 0 1158 7.859 0.678 107.817 2 U 6.550000E+02 0.000000E+00 - 0 0 0 0 1159 7.894 3.965 122.362 2 U 3.997000E+03 0.000000E+00 - 0 0 0 0 1160 7.894 3.748 122.362 2 U 4.978000E+03 0.000000E+00 - 0 0 0 0 1161 7.894 7.576 122.362 2 U 1.104000E+03 0.000000E+00 - 0 0 0 0 1162 7.890 1.901 113.236 2 U 1.060500E+03 0.000000E+00 - 0 0 0 0 1163 7.890 2.784 113.236 2 U 3.980000E+02 0.000000E+00 - 0 0 0 0 1164 7.890 2.939 113.236 2 U 5.680000E+02 0.000000E+00 - 0 0 0 0 1165 7.890 3.246 113.236 2 U 2.747000E+03 0.000000E+00 - 0 0 0 0 1166 7.890 3.872 113.236 2 U 2.020000E+03 0.000000E+00 - 0 0 0 0 1167 8.765 0.566 121.258 2 U 2.308000E+03 0.000000E+00 - 0 0 0 0 1168 8.765 1.769 121.258 2 U 1.860000E+03 0.000000E+00 - 0 0 0 0 1169 8.765 2.291 121.258 2 U 5.290000E+02 0.000000E+00 - 0 0 0 0 1170 8.765 2.784 121.258 2 U 2.076000E+03 0.000000E+00 - 0 0 0 0 1171 8.765 3.471 121.258 2 U 4.121000E+03 0.000000E+00 - 0 0 0 0 1172 8.765 6.257 121.258 2 U 1.081000E+03 0.000000E+00 - 0 0 0 0 1173 8.765 7.933 121.258 2 U 1.595000E+03 0.000000E+00 - 0 0 0 0 1174 8.765 1.348 121.258 2 U 1.205000E+03 0.000000E+00 - 0 0 0 0 1175 8.765 1.769 121.258 2 U 1.860000E+03 0.000000E+00 - 0 0 0 0 1176 8.765 2.291 121.258 2 U 1.570000E+03 0.000000E+00 - 0 0 0 0 1177 8.765 2.435 121.258 2 U 9.210000E+02 0.000000E+00 - 0 0 0 0 1178 7.099 6.257 115.186 2 U 5.980000E+02 0.000000E+00 - 0 0 0 0 1179 7.099 3.923 115.186 2 U 2.897000E+03 0.000000E+00 - 0 0 0 0 1180 7.099 1.940 115.186 2 U 5.430000E+02 0.000000E+00 - 0 0 0 0 1181 7.099 1.605 115.186 2 U 1.046000E+03 0.000000E+00 - 0 0 0 0 1183 7.933 0.566 116.600 2 U 1.477000E+03 0.000000E+00 - 0 0 0 0 1185 7.933 8.765 116.600 2 U 1.244000E+03 0.000000E+00 - 0 0 0 0 1186 7.445 4.002 119.174 2 U 2.569000E+03 0.000000E+00 - 0 0 0 0 1187 7.445 3.246 119.174 2 U 3.645000E+03 0.000000E+00 - 0 0 0 0 1188 7.445 3.083 119.174 2 U 2.037000E+03 0.000000E+00 - 0 0 0 0 1189 7.445 1.940 119.174 2 U 1.484000E+03 0.000000E+00 - 0 0 0 0 1190 7.445 1.605 119.174 2 U 3.034000E+03 0.000000E+00 - 0 0 0 0 1191 7.445 1.378 119.174 2 U 8.483000E+03 0.000000E+00 - 0 0 0 0 1192 7.445 0.899 119.174 2 U 1.552000E+03 0.000000E+00 - 0 0 0 0 1193 8.280 8.668 120.453 2 U 2.910300E+03 0.000000E+00 - 0 0 0 0 1194 8.280 1.826 120.453 2 U 1.812100E+04 0.000000E+00 - 0 0 0 0 1195 8.280 0.899 120.453 2 U 1.390000E+03 0.000000E+00 - 0 0 0 0 1196 8.668 2.779 122.904 2 U 8.320000E+02 0.000000E+00 - 0 0 0 0 1197 8.668 1.951 122.904 2 U 4.789000E+03 0.000000E+00 - 0 0 0 0 1198 8.668 1.826 122.904 2 U 8.608000E+03 0.000000E+00 - 0 0 0 0 1199 8.668 1.606 122.904 2 U 3.162000E+03 0.000000E+00 - 0 0 0 0 1201 8.668 0.660 122.904 2 U 4.385000E+03 0.000000E+00 - 0 0 0 0 1202 8.588 0.701 127.819 2 U 4.021000E+03 0.000000E+00 - 0 0 0 0 1203 8.588 2.779 127.819 2 U 7.700000E+02 0.000000E+00 - 0 0 0 0 1204 7.491 4.238 117.371 2 U 2.145000E+03 0.000000E+00 - 0 0 0 0 1205 7.491 3.872 117.371 2 U 1.790000E+03 0.000000E+00 - 0 0 0 0 1207 7.491 0.959 117.371 2 U 1.597000E+03 0.000000E+00 - 0 0 0 0 1208 7.491 0.660 117.371 2 U 8.454000E+03 0.000000E+00 - 0 0 0 0 1211 7.602 6.884 128.937 2 U 9.610000E+02 0.000000E+00 - 0 0 0 0 1212 7.602 8.424 128.937 2 U 5.710000E+02 0.000000E+00 - 0 0 0 0 1213 8.923 0.400 128.801 2 U 1.431000E+03 0.000000E+00 - 0 0 0 0 1216 8.923 6.884 128.801 2 U 9.530000E+02 0.000000E+00 - 0 0 0 0 1217 8.923 7.238 128.801 2 U 4.420000E+02 0.000000E+00 - 0 0 0 0 1218 8.923 8.424 128.801 2 U 8.030000E+02 0.000000E+00 - 0 0 0 0 1219 8.424 6.884 125.260 2 U 4.100000E+02 0.000000E+00 - 0 0 0 0 1220 8.424 7.069 125.260 2 U 1.037000E+03 0.000000E+00 - 0 0 0 0 1221 8.424 7.238 125.260 2 U 8.320000E+02 0.000000E+00 - 0 0 0 0 1222 8.424 8.157 125.260 2 U 1.077000E+03 0.000000E+00 - 0 0 0 0 1223 8.424 8.424 125.260 2 U 1.091400E+04 0.000000E+00 - 0 0 0 0 1224 8.424 8.923 125.260 2 U 4.720000E+02 0.000000E+00 - 0 0 0 0 1225 8.710 2.552 119.843 2 U 6.940000E+02 0.000000E+00 - 0 0 0 0 1226 8.710 3.270 119.843 2 U 6.490000E+02 0.000000E+00 - 0 0 0 0 1227 8.710 4.815 119.843 2 U 4.653000E+03 0.000000E+00 - 0 0 0 0 1228 8.710 7.069 119.843 2 U 5.770000E+02 0.000000E+00 - 0 0 0 0 1230 7.776 4.260 130.314 2 U 4.568000E+03 0.000000E+00 - 0 0 0 0 1231 7.776 4.815 130.314 2 U 2.434000E+03 0.000000E+00 - 0 0 0 0 1232 7.776 7.069 130.314 2 U 1.064000E+03 0.000000E+00 - 0 0 0 0 1233 7.776 7.238 130.314 2 U 1.419000E+03 0.000000E+00 - 0 0 0 0 122 8.981 1.626 116.666 2 U 8.740000E+02 0.000000E+00 - 0 0 0 0 198 7.933 2.779 116.600 2 U 1.212000E+03 0.000000E+00 - 0 0 0 0 253 8.234 0.357 129.050 2 U 1.448000E+03 0.000000E+00 - 0 0 0 0 355 8.668 2.204 122.904 2 U 2.055000E+03 0.000000E+00 - 0 0 0 0 506 7.933 1.080 116.600 2 U 3.223000E+03 0.000000E+00 - 0 0 0 0 534 7.933 1.194 116.600 2 U 3.470000E+03 0.000000E+00 - 0 0 0 0 698 8.910 0.631 122.920 2 U 5.992000E+03 0.000000E+00 - 0 0 0 0 721 6.942 1.796 120.253 2 U 6.417000E+03 0.000000E+00 - 0 0 0 0 1086 8.234 4.568 129.050 2 U 4.797000E+03 0.000000E+00 - 0 0 0 0 1178 7.099 6.257 115.186 2 U 5.980000E+02 0.000000E+00 - 0 0 0 0 ; loop_ _Spectral_dim.ID _Spectral_dim.Axis_code _Spectral_dim.Spectrometer_frequency _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Under_sampling_type _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Value_first_point _Spectral_dim.Absolute_peak_positions _Spectral_dim.Acquisition _Spectral_dim.Center_frequency_offset _Spectral_dim.Encoding_code _Spectral_dim.Encoded_reduced_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 . . H 1 H . . 14.0261 ppm . . . 4.701 . . 30899 3 2 . . N 15 N . . 30.001 ppm . . . 117.000 . . 30899 3 3 . . H 1 H . . 14.0261 ppm . . . 4.701 . . 30899 3 stop_ save_ save_spectral_peak_list_4 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_list_4 _Spectral_peak_list.Entry_ID 30899 _Spectral_peak_list.ID 4 _Spectral_peak_list.Name . _Spectral_peak_list.Sample_ID 2 _Spectral_peak_list.Sample_label $sample_2 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Chem_shift_reference_ID 1 _Spectral_peak_list.Chem_shift_reference_label $chem_shift_reference_1 _Spectral_peak_list.Experiment_ID 14 _Spectral_peak_list.Experiment_name '3D 1H-15N NOESY' _Spectral_peak_list.Experiment_class . _Spectral_peak_list.Experiment_type . _Spectral_peak_list.Number_of_spectral_dimensions 3 _Spectral_peak_list.Chemical_shift_list . _Spectral_peak_list.Assigned_chem_shift_list_ID 1 _Spectral_peak_list.Assigned_chem_shift_list_label $assigned_chemical_shifts_1 _Spectral_peak_list.Details . _Spectral_peak_list.Text_data_format text _Spectral_peak_list.Text_data ; # Number of dimensions 3 #FORMAT xeasy3D #INAME 1 HN #INAME 2 H #INAME 3 N #SPECTRUM N15NOESY HN H N 47 8.196 4.158 128.697 2 U 8.100000E+01 0.000000E+00 - 0 0 0 0 206 8.400 1.544 116.395 2 U 1.030000E+02 0.000000E+00 - 0 0 0 0 80 7.963 4.338 118.006 2 U 1.120000E+02 0.000000E+00 - 0 0 0 0 232 7.104 5.354 113.832 2 U 1.420000E+02 0.000000E+00 - 0 0 0 0 207 8.400 4.758 116.395 2 U 1.480000E+02 0.000000E+00 - 0 0 0 0 164 7.234 7.966 119.691 2 U 1.490000E+02 0.000000E+00 - 0 0 0 0 202 8.400 2.899 116.395 2 U 1.500000E+02 0.000000E+00 - 0 0 0 0 127 6.810 3.099 107.161 2 U 1.780000E+02 0.000000E+00 - 0 0 0 0 222 7.829 1.543 122.326 2 U 1.840000E+02 0.000000E+00 - 0 0 0 0 252 7.676 1.508 120.546 2 U 1.920000E+02 0.000000E+00 - 0 0 0 0 231 7.104 6.785 113.832 2 U 1.920000E+02 0.000000E+00 - 0 0 0 0 51 8.196 1.859 128.697 2 U 1.930000E+02 0.000000E+00 - 0 0 0 0 23 8.882 7.979 113.688 2 U 2.040000E+02 0.000000E+00 - 0 0 0 0 89 9.312 1.800 116.959 2 U 2.080000E+02 0.000000E+00 - 0 0 0 0 247 8.083 9.038 111.221 2 U 2.090000E+02 0.000000E+00 - 0 0 0 0 40 7.763 1.883 117.603 2 U 2.150000E+02 0.000000E+00 - 0 0 0 0 6 8.294 6.756 119.102 2 U 2.170000E+02 0.000000E+00 - 0 0 0 0 42 7.763 2.711 117.603 2 U 2.200000E+02 0.000000E+00 - 0 0 0 0 28 8.882 1.872 113.688 2 U 2.230000E+02 0.000000E+00 - 0 0 0 0 253 7.676 4.038 120.546 2 U 2.310000E+02 0.000000E+00 - 0 0 0 0 18 7.966 7.234 116.726 2 U 2.400000E+02 0.000000E+00 - 0 0 0 0 133 6.810 3.170 107.161 2 U 2.450000E+02 0.000000E+00 - 0 0 0 0 107 7.979 8.882 116.879 2 U 2.550000E+02 0.000000E+00 - 0 0 0 0 39 7.763 2.482 117.603 2 U 2.590000E+02 0.000000E+00 - 0 0 0 0 168 7.234 1.714 119.691 2 U 2.640000E+02 0.000000E+00 - 0 0 0 0 194 7.095 1.544 119.449 2 U 2.670000E+02 0.000000E+00 - 0 0 0 0 224 7.829 4.253 122.326 2 U 2.670000E+02 0.000000E+00 - 0 0 0 0 170 7.234 3.099 119.691 2 U 2.700000E+02 0.000000E+00 - 0 0 0 0 54 8.196 2.270 128.697 2 U 2.710000E+02 0.000000E+00 - 0 0 0 0 192 7.095 1.622 119.449 2 U 2.750000E+02 0.000000E+00 - 0 0 0 0 204 8.400 3.094 116.395 2 U 2.800000E+02 0.000000E+00 - 0 0 0 0 85 7.439 2.482 112.063 2 U 2.840000E+02 0.000000E+00 - 0 0 0 0 187 7.095 1.656 119.449 2 U 2.850000E+02 0.000000E+00 - 0 0 0 0 169 7.234 3.135 119.691 2 U 2.920000E+02 0.000000E+00 - 0 0 0 0 235 7.104 2.599 113.832 2 U 2.990000E+02 0.000000E+00 - 0 0 0 0 59 6.786 2.711 112.063 2 U 3.110000E+02 0.000000E+00 - 0 0 0 0 233 7.104 3.896 113.832 2 U 3.120000E+02 0.000000E+00 - 0 0 0 0 94 9.312 3.134 116.959 2 U 3.120000E+02 0.000000E+00 - 0 0 0 0 110 7.979 1.347 116.879 2 U 3.170000E+02 0.000000E+00 - 0 0 0 0 229 7.104 6.585 113.832 2 U 3.210000E+02 0.000000E+00 - 0 0 0 0 190 7.095 3.134 119.449 2 U 3.380000E+02 0.000000E+00 - 0 0 0 0 221 7.829 0.727 122.326 2 U 3.390000E+02 0.000000E+00 - 0 0 0 0 160 8.473 7.979 125.597 2 U 3.500000E+02 0.000000E+00 - 0 0 0 0 21 8.882 0.675 113.688 2 U 3.550000E+02 0.000000E+00 - 0 0 0 0 30 8.882 4.314 113.688 2 U 3.610000E+02 0.000000E+00 - 0 0 0 0 213 8.912 1.859 118.410 2 U 3.660000E+02 0.000000E+00 - 0 0 0 0 2 8.294 3.013 119.102 2 U 3.670000E+02 0.000000E+00 - 0 0 0 0 181 9.727 4.486 109.364 2 U 3.680000E+02 0.000000E+00 - 0 0 0 0 167 7.234 1.508 119.691 2 U 3.720000E+02 0.000000E+00 - 0 0 0 0 223 7.829 0.758 122.326 2 U 3.730000E+02 0.000000E+00 - 0 0 0 0 143 7.905 4.251 107.836 2 U 3.740000E+02 0.000000E+00 - 0 0 0 0 58 6.786 2.482 112.063 2 U 3.770000E+02 0.000000E+00 - 0 0 0 0 180 9.727 8.783 109.364 2 U 3.840000E+02 0.000000E+00 - 0 0 0 0 93 9.312 3.094 116.959 2 U 3.860000E+02 0.000000E+00 - 0 0 0 0 186 7.095 1.800 119.449 2 U 3.920000E+02 0.000000E+00 - 0 0 0 0 33 8.361 4.338 119.859 2 U 3.980000E+02 0.000000E+00 - 0 0 0 0 195 8.514 4.906 125.688 2 U 3.990000E+02 0.000000E+00 - 0 0 0 0 241 8.094 4.906 108.462 2 U 4.010000E+02 0.000000E+00 - 0 0 0 0 142 9.038 8.083 123.772 2 U 4.200000E+02 0.000000E+00 - 0 0 0 0 172 7.234 1.551 119.691 2 U 4.270000E+02 0.000000E+00 - 0 0 0 0 197 8.514 0.866 125.688 2 U 4.470000E+02 0.000000E+00 - 0 0 0 0 92 9.312 3.070 116.959 2 U 4.600000E+02 0.000000E+00 - 0 0 0 0 50 8.196 1.622 128.697 2 U 4.630000E+02 0.000000E+00 - 0 0 0 0 177 9.727 8.882 109.364 2 U 4.700000E+02 0.000000E+00 - 0 0 0 0 43 7.763 4.329 117.603 2 U 4.740000E+02 0.000000E+00 - 0 0 0 0 137 9.038 4.038 123.772 2 U 4.780000E+02 0.000000E+00 - 0 0 0 0 48 8.196 1.558 128.697 2 U 4.790000E+02 0.000000E+00 - 0 0 0 0 86 7.439 2.711 112.063 2 U 4.850000E+02 0.000000E+00 - 0 0 0 0 220 7.829 8.294 122.326 2 U 4.910000E+02 0.000000E+00 - 0 0 0 0 11 7.966 1.942 116.726 2 U 4.970000E+02 0.000000E+00 - 0 0 0 0 136 9.038 1.942 123.772 2 U 5.090000E+02 0.000000E+00 - 0 0 0 0 163 8.473 4.344 125.597 2 U 5.100000E+02 0.000000E+00 - 0 0 0 0 34 8.361 4.558 119.859 2 U 5.140000E+02 0.000000E+00 - 0 0 0 0 146 7.905 7.104 107.836 2 U 5.290000E+02 0.000000E+00 - 0 0 0 0 5 8.294 1.237 119.102 2 U 5.320000E+02 0.000000E+00 - 0 0 0 0 67 8.076 4.427 124.260 2 U 5.320000E+02 0.000000E+00 - 0 0 0 0 209 8.912 3.184 118.410 2 U 5.420000E+02 0.000000E+00 - 0 0 0 0 208 8.912 3.185 118.410 2 U 5.420000E+02 0.000000E+00 - 0 0 0 0 189 7.095 3.070 119.449 2 U 5.470000E+02 0.000000E+00 - 0 0 0 0 7 8.294 2.821 119.102 2 U 5.590000E+02 0.000000E+00 - 0 0 0 0 245 8.083 2.618 111.221 2 U 5.640000E+02 0.000000E+00 - 0 0 0 0 14 7.966 1.714 116.726 2 U 5.750000E+02 0.000000E+00 - 0 0 0 0 98 9.312 1.544 116.959 2 U 5.870000E+02 0.000000E+00 - 0 0 0 0 153 9.289 4.872 121.015 2 U 5.900000E+02 0.000000E+00 - 0 0 0 0 19 7.966 1.551 116.726 2 U 6.220000E+02 0.000000E+00 - 0 0 0 0 198 8.514 1.922 125.688 2 U 6.330000E+02 0.000000E+00 - 0 0 0 0 179 9.727 3.095 109.364 2 U 6.360000E+02 0.000000E+00 - 0 0 0 0 248 8.083 4.194 111.221 2 U 6.390000E+02 0.000000E+00 - 0 0 0 0 35 8.361 3.860 119.859 2 U 6.470000E+02 0.000000E+00 - 0 0 0 0 27 8.882 9.727 113.688 2 U 6.510000E+02 0.000000E+00 - 0 0 0 0 184 9.727 3.758 109.364 2 U 6.560000E+02 0.000000E+00 - 0 0 0 0 12 7.966 1.508 116.726 2 U 6.570000E+02 0.000000E+00 - 0 0 0 0 90 9.312 1.656 116.959 2 U 6.690000E+02 0.000000E+00 - 0 0 0 0 8 8.294 7.829 119.102 2 U 6.710000E+02 0.000000E+00 - 0 0 0 0 149 9.289 2.407 121.015 2 U 6.830000E+02 0.000000E+00 - 0 0 0 0 139 9.038 1.714 123.772 2 U 6.870000E+02 0.000000E+00 - 0 0 0 0 203 8.400 4.492 116.395 2 U 7.000000E+02 0.000000E+00 - 0 0 0 0 25 8.882 0.771 113.688 2 U 7.020000E+02 0.000000E+00 - 0 0 0 0 96 9.312 1.622 116.959 2 U 7.020000E+02 0.000000E+00 - 0 0 0 0 255 7.676 4.521 120.546 2 U 7.030000E+02 0.000000E+00 - 0 0 0 0 22 8.882 3.095 113.688 2 U 7.030000E+02 0.000000E+00 - 0 0 0 0 211 8.912 4.158 118.410 2 U 7.120000E+02 0.000000E+00 - 0 0 0 0 52 8.196 4.872 128.697 2 U 7.290000E+02 0.000000E+00 - 0 0 0 0 151 9.289 0.771 121.015 2 U 7.620000E+02 0.000000E+00 - 0 0 0 0 75 8.081 4.558 108.045 2 U 7.890000E+02 0.000000E+00 - 0 0 0 0 29 8.882 1.011 113.688 2 U 7.920000E+02 0.000000E+00 - 0 0 0 0 100 8.783 2.817 120.475 2 U 8.100000E+02 0.000000E+00 - 0 0 0 0 234 7.104 7.905 113.832 2 U 8.130000E+02 0.000000E+00 - 0 0 0 0 125 8.300 0.780 120.760 2 U 8.240000E+02 0.000000E+00 - 0 0 0 0 148 9.289 4.038 121.015 2 U 8.360000E+02 0.000000E+00 - 0 0 0 0 68 8.076 1.302 124.260 2 U 8.530000E+02 0.000000E+00 - 0 0 0 0 251 8.083 7.676 111.221 2 U 8.610000E+02 0.000000E+00 - 0 0 0 0 227 7.829 4.584 122.326 2 U 8.630000E+02 0.000000E+00 - 0 0 0 0 249 8.083 3.997 111.221 2 U 8.640000E+02 0.000000E+00 - 0 0 0 0 158 8.367 1.855 106.675 2 U 8.740000E+02 0.000000E+00 - 0 0 0 0 141 9.038 2.774 123.772 2 U 8.850000E+02 0.000000E+00 - 0 0 0 0 81 7.963 2.583 118.006 2 U 9.000000E+02 0.000000E+00 - 0 0 0 0 199 8.514 2.886 125.688 2 U 9.070000E+02 0.000000E+00 - 0 0 0 0 103 8.783 2.692 120.475 2 U 9.310000E+02 0.000000E+00 - 0 0 0 0 72 9.010 4.255 111.421 2 U 9.320000E+02 0.000000E+00 - 0 0 0 0 24 8.882 0.881 113.688 2 U 9.320000E+02 0.000000E+00 - 0 0 0 0 64 8.076 1.370 124.260 2 U 9.370000E+02 0.000000E+00 - 0 0 0 0 225 7.829 1.237 122.326 2 U 9.550000E+02 0.000000E+00 - 0 0 0 0 66 8.076 1.502 124.260 2 U 9.730000E+02 0.000000E+00 - 0 0 0 0 196 8.514 2.770 125.688 2 U 9.740000E+02 0.000000E+00 - 0 0 0 0 111 7.979 8.473 116.879 2 U 1.010000E+03 0.000000E+00 - 0 0 0 0 123 8.300 1.922 120.760 2 U 1.020000E+03 0.000000E+00 - 0 0 0 0 256 7.676 8.083 120.546 2 U 1.080000E+03 0.000000E+00 - 0 0 0 0 31 8.361 2.651 119.859 2 U 1.080000E+03 0.000000E+00 - 0 0 0 0 161 8.473 1.347 125.597 2 U 1.080000E+03 0.000000E+00 - 0 0 0 0 144 7.905 3.896 107.836 2 U 1.090000E+03 0.000000E+00 - 0 0 0 0 106 8.783 3.131 120.475 2 U 1.100000E+03 0.000000E+00 - 0 0 0 0 122 8.300 0.866 120.760 2 U 1.100000E+03 0.000000E+00 - 0 0 0 0 182 9.727 5.151 109.364 2 U 1.120000E+03 0.000000E+00 - 0 0 0 0 147 9.289 2.714 121.015 2 U 1.140000E+03 0.000000E+00 - 0 0 0 0 112 7.979 4.589 116.879 2 U 1.140000E+03 0.000000E+00 - 0 0 0 0 165 7.234 4.657 119.691 2 U 1.140000E+03 0.000000E+00 - 0 0 0 0 65 8.076 4.231 124.260 2 U 1.150000E+03 0.000000E+00 - 0 0 0 0 10 7.966 4.657 116.726 2 U 1.160000E+03 0.000000E+00 - 0 0 0 0 228 7.829 1.303 122.326 2 U 1.160000E+03 0.000000E+00 - 0 0 0 0 138 9.038 2.618 123.772 2 U 1.180000E+03 0.000000E+00 - 0 0 0 0 242 8.094 3.934 108.462 2 U 1.180000E+03 0.000000E+00 - 0 0 0 0 216 8.552 4.338 115.606 2 U 1.180000E+03 0.000000E+00 - 0 0 0 0 88 9.312 7.966 116.959 2 U 1.220000E+03 0.000000E+00 - 0 0 0 0 246 8.083 3.740 111.221 2 U 1.230000E+03 0.000000E+00 - 0 0 0 0 176 7.605 7.605 118.215 2 U 1.230000E+03 0.000000E+00 - 0 0 0 0 154 9.289 4.314 121.015 2 U 1.270000E+03 0.000000E+00 - 0 0 0 0 185 9.727 5.253 109.364 2 U 1.330000E+03 0.000000E+00 - 0 0 0 0 17 7.966 3.099 116.726 2 U 1.340000E+03 0.000000E+00 - 0 0 0 0 16 7.966 3.094 116.726 2 U 1.340000E+03 0.000000E+00 - 0 0 0 0 78 7.963 2.745 118.006 2 U 1.340000E+03 0.000000E+00 - 0 0 0 0 15 7.966 3.135 116.726 2 U 1.350000E+03 0.000000E+00 - 0 0 0 0 178 9.727 5.226 109.364 2 U 1.430000E+03 0.000000E+00 - 0 0 0 0 124 8.300 4.001 120.760 2 U 1.520000E+03 0.000000E+00 - 0 0 0 0 108 7.979 3.095 116.879 2 U 1.550000E+03 0.000000E+00 - 0 0 0 0 113 7.979 3.255 116.879 2 U 1.560000E+03 0.000000E+00 - 0 0 0 0 152 9.289 1.872 121.015 2 U 1.610000E+03 0.000000E+00 - 0 0 0 0 13 7.966 9.312 116.726 2 U 1.680000E+03 0.000000E+00 - 0 0 0 0 99 8.783 5.226 120.475 2 U 1.730000E+03 0.000000E+00 - 0 0 0 0 3 8.294 4.231 119.102 2 U 1.740000E+03 0.000000E+00 - 0 0 0 0 26 8.882 4.589 113.688 2 U 1.760000E+03 0.000000E+00 - 0 0 0 0 120 8.065 1.359 126.471 2 U 1.760000E+03 0.000000E+00 - 0 0 0 0 73 9.010 3.801 111.421 2 U 1.850000E+03 0.000000E+00 - 0 0 0 0 254 7.676 2.931 120.546 2 U 1.860000E+03 0.000000E+00 - 0 0 0 0 237 8.571 4.462 115.460 2 U 1.900000E+03 0.000000E+00 - 0 0 0 0 214 8.912 8.912 118.410 2 U 1.990000E+03 0.000000E+00 - 0 0 0 0 156 8.367 4.486 106.675 2 U 2.010000E+03 0.000000E+00 - 0 0 0 0 77 8.081 4.007 108.045 2 U 2.040000E+03 0.000000E+00 - 0 0 0 0 135 9.038 4.657 123.772 2 U 2.050000E+03 0.000000E+00 - 0 0 0 0 102 8.783 5.354 120.475 2 U 2.070000E+03 0.000000E+00 - 0 0 0 0 244 8.094 3.778 108.462 2 U 2.090000E+03 0.000000E+00 - 0 0 0 0 118 8.065 1.482 126.471 2 U 2.210000E+03 0.000000E+00 - 0 0 0 0 114 8.065 1.482 126.471 2 U 2.210000E+03 0.000000E+00 - 0 0 0 0 218 8.552 3.860 115.606 2 U 2.310000E+03 0.000000E+00 - 0 0 0 0 71 9.010 4.462 111.421 2 U 2.380000E+03 0.000000E+00 - 0 0 0 0 238 8.571 3.860 115.460 2 U 2.430000E+03 0.000000E+00 - 0 0 0 0 159 8.473 3.705 125.597 2 U 2.440000E+03 0.000000E+00 - 0 0 0 0 116 8.065 4.492 126.471 2 U 2.540000E+03 0.000000E+00 - 0 0 0 0 219 8.552 3.799 115.606 2 U 2.570000E+03 0.000000E+00 - 0 0 0 0 155 8.367 3.705 106.675 2 U 2.580000E+03 0.000000E+00 - 0 0 0 0 201 8.514 4.001 125.688 2 U 2.720000E+03 0.000000E+00 - 0 0 0 0 76 8.081 3.739 108.045 2 U 2.870000E+03 0.000000E+00 - 0 0 0 0 239 8.571 3.801 115.460 2 U 2.990000E+03 0.000000E+00 - 0 0 0 0 45 8.196 8.196 128.697 2 U 3.170000E+03 0.000000E+00 - 0 0 0 0 205 8.400 8.400 116.395 2 U 3.640000E+03 0.000000E+00 - 0 0 0 0 91 9.312 9.312 116.959 2 U 4.470000E+03 0.000000E+00 - 0 0 0 0 36 7.763 7.763 117.603 2 U 5.280000E+03 0.000000E+00 - 0 0 0 0 57 6.786 7.439 112.063 2 U 5.670000E+03 0.000000E+00 - 0 0 0 0 83 7.439 6.786 112.063 2 U 6.320000E+03 0.000000E+00 - 0 0 0 0 236 7.104 7.104 113.832 2 U 6.800000E+03 0.000000E+00 - 0 0 0 0 145 7.905 7.905 107.836 2 U 7.320000E+03 0.000000E+00 - 0 0 0 0 183 9.727 9.727 109.364 2 U 7.420000E+03 0.000000E+00 - 0 0 0 0 171 7.234 7.234 119.691 2 U 8.110000E+03 0.000000E+00 - 0 0 0 0 193 7.095 7.095 119.449 2 U 8.490000E+03 0.000000E+00 - 0 0 0 0 1 8.294 8.294 119.102 2 U 8.730000E+03 0.000000E+00 - 0 0 0 0 130 6.810 6.810 107.161 2 U 8.870000E+03 0.000000E+00 - 0 0 0 0 226 7.829 7.829 122.326 2 U 9.980000E+03 0.000000E+00 - 0 0 0 0 20 8.882 8.882 113.688 2 U 1.010000E+04 0.000000E+00 - 0 0 0 0 150 9.289 9.289 121.015 2 U 1.050000E+04 0.000000E+00 - 0 0 0 0 101 8.783 8.783 120.475 2 U 1.050000E+04 0.000000E+00 - 0 0 0 0 62 8.076 8.076 124.260 2 U 1.050000E+04 0.000000E+00 - 0 0 0 0 79 7.963 7.963 118.006 2 U 1.060000E+04 0.000000E+00 - 0 0 0 0 56 6.786 6.786 112.063 2 U 1.070000E+04 0.000000E+00 - 0 0 0 0 140 9.038 9.038 123.772 2 U 1.080000E+04 0.000000E+00 - 0 0 0 0 257 7.676 7.676 120.546 2 U 1.190000E+04 0.000000E+00 - 0 0 0 0 162 8.473 8.473 125.597 2 U 1.210000E+04 0.000000E+00 - 0 0 0 0 250 8.083 8.083 111.221 2 U 1.220000E+04 0.000000E+00 - 0 0 0 0 84 7.439 7.439 112.063 2 U 1.250000E+04 0.000000E+00 - 0 0 0 0 117 8.065 8.065 126.471 2 U 1.260000E+04 0.000000E+00 - 0 0 0 0 70 9.010 9.010 111.421 2 U 1.290000E+04 0.000000E+00 - 0 0 0 0 157 8.367 8.367 106.675 2 U 1.470000E+04 0.000000E+00 - 0 0 0 0 217 8.552 8.552 115.606 2 U 1.560000E+04 0.000000E+00 - 0 0 0 0 32 8.361 8.361 119.859 2 U 1.570000E+04 0.000000E+00 - 0 0 0 0 200 8.514 8.514 125.688 2 U 1.570000E+04 0.000000E+00 - 0 0 0 0 240 8.571 8.571 115.460 2 U 1.690000E+04 0.000000E+00 - 0 0 0 0 243 8.094 8.094 108.462 2 U 1.790000E+04 0.000000E+00 - 0 0 0 0 121 8.300 8.300 120.760 2 U 1.930000E+04 0.000000E+00 - 0 0 0 0 9 7.966 7.966 116.726 2 U 2.050000E+04 0.000000E+00 - 0 0 0 0 109 7.979 7.979 116.879 2 U 2.430000E+04 0.000000E+00 - 0 0 0 0 74 8.081 8.081 108.045 2 U 3.600000E+04 0.000000E+00 - 0 0 0 0 900 9.010 8.568 111.421 2 U 7.450000E+02 0.000000E+00 - 0 0 0 0 903 8.882 3.230 113.688 2 U 7.360000E+02 0.000000E+00 - 0 0 0 0 906 7.104 8.375 113.832 2 U 3.700000E+02 0.000000E+00 - 0 0 0 0 907 7.104 4.487 113.832 2 U 2.770000E+02 0.000000E+00 - 0 0 0 0 908 7.966 4.345 116.726 2 U 4.580000E+02 0.000000E+00 - 0 0 0 0 909 7.966 9.660 116.726 2 U 4.730000E+02 0.000000E+00 - 0 0 0 0 911 8.912 1.498 118.410 2 U 1.870000E+02 0.000000E+00 - 0 0 0 0 912 8.294 4.535 119.102 2 U 3.750000E+02 0.000000E+00 - 0 0 0 0 913 8.294 9.257 119.102 2 U 3.340000E+02 0.000000E+00 - 0 0 0 0 914 8.783 4.440 120.475 2 U 4.450000E+02 0.000000E+00 - 0 0 0 0 917 8.065 6.504 126.471 2 U 3.630000E+02 0.000000E+00 - 0 0 0 0 ; loop_ _Spectral_dim.ID _Spectral_dim.Axis_code _Spectral_dim.Spectrometer_frequency _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Under_sampling_type _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Value_first_point _Spectral_dim.Absolute_peak_positions _Spectral_dim.Acquisition _Spectral_dim.Center_frequency_offset _Spectral_dim.Encoding_code _Spectral_dim.Encoded_reduced_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 . . H 1 H . . 14.0261 ppm . . . 4.701 . . 30899 4 2 . . N 15 N . . 34.999 ppm . . . 119.510 . . 30899 4 3 . . H 1 H . . 14.0261 ppm . . . 4.701 . . 30899 4 stop_ save_