data_15338 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 15338 _Entry.Title ; NMR Structure of Protein YfgJ from Salmonella Typhimurium. Northeast Structural Genomics Target StR86. ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2007-06-28 _Entry.Accession_date 2007-06-28 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.0.8.100 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Keyang Ding . . . 15338 2 Theresa Ramelot . A. . 15338 3 John Cort . R. . 15338 4 Huang Wang . . . 15338 5 Chioma Nwosu . . . 15338 6 Kellie Cunningham . . . 15338 7 Leah Owens . . . 15338 8 Li-Chung Ma . . . 15338 9 Rong Xiao . . . 15338 10 Jinfeng Liu . . . 15338 11 Michael Baran . C. . 15338 12 Gurla Swapna . V.T. . 15338 13 Thomas Acton . B. . 15338 14 Burkhard Rost . . . 15338 15 Gaetano Montelione . T. . 15338 16 Michael Kennedy . A. . 15338 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID 1 'PSI, Protein Structure Initiative' 'Northeast Structural Genomics Consortium' . 15338 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'two-zinc binding protein' . 15338 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 15338 spectral_peak_list 4 15338 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 330 15338 '15N chemical shifts' 74 15338 '1H chemical shifts' 508 15338 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2009-06-19 2007-06-28 update BMRB 'added time domain data' 15338 1 . . 2007-08-02 2007-06-28 original author 'original release' 15338 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 15338 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title 'NMR Structure of Protein YfgJ from Salmonella Typhimurium.' _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 . _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.Entry_ID _Citation_author.Citation_ID 1 Keyang Ding . . . 15338 1 2 Theresa Ramelot . A. . 15338 1 3 John Cort . R. . 15338 1 4 Huang Wang . . . 15338 1 5 Chioma Nwosu . . . 15338 1 6 Kellie Cunningham . . . 15338 1 7 Leah Owens . . . 15338 1 8 Li-Chung Ma . . . 15338 1 9 Rong Xiao . . . 15338 1 10 Jinfeng Liu . . . 15338 1 11 Michael Baran . C. . 15338 1 12 Gurla Swapna . V.T. . 15338 1 13 Thomas Acton . B. . 15338 1 14 Burkhard Rost . . . 15338 1 15 Gaetano Montelione . T. . 15338 1 16 Michael Kennedy . A. . 15338 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 15338 _Assembly.ID 1 _Assembly.Name 'YfgJ monomer' _Assembly.BMRB_code . _Assembly.Number_of_components 3 _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 protein 1 $protein A . yes native no no . . . 15338 1 2 'Zinc ion, 1' 2 $ZN B . no native no no . . . 15338 1 3 'Zinc ion, 2' 2 $ZN C . no native no no . . . 15338 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_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_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 coordination single . 1 protein 1 CYS 5 5 SG . 2 'Zinc ion, 1' 2 ZN 1 1 ZN . . 5 CYS SG . . . . ZN 15338 1 2 coordination single . 1 protein 1 CYS 8 8 SG . 2 'Zinc ion, 1' 2 ZN 1 1 ZN . . 8 CYS SG . . . . ZN 15338 1 3 coordination single . 1 protein 1 CYS 21 21 SG . 2 'Zinc ion, 1' 2 ZN 1 1 ZN . . 21 CYS SG . . . . ZN 15338 1 4 coordination single . 1 protein 1 CYS 24 24 SG . 2 'Zinc ion, 1' 2 ZN 1 1 ZN . . 24 CYS SG . . . . ZN 15338 1 5 coordination single . 1 protein 1 CYS 34 34 SG . 3 'Zinc ion, 2' 2 ZN 1 1 ZN . . 34 CYS SG . . . . ZN 15338 1 6 coordination single . 1 protein 1 CYS 37 37 SG . 3 'Zinc ion, 2' 2 ZN 1 1 ZN . . 37 CYS SG . . . . ZN 15338 1 7 coordination single . 1 protein 1 CYS 54 54 SG . 3 'Zinc ion, 2' 2 ZN 1 1 ZN . . 54 CYS SG . . . . ZN 15338 1 8 coordination single . 1 protein 1 HIS 58 58 NE2 . 3 'Zinc ion, 2' 2 ZN 1 1 ZN . . 58 HIS NE2 . . . . ZN 15338 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_protein _Entity.Sf_category entity _Entity.Sf_framecode protein _Entity.Entry_ID 15338 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name protein _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 ; MEITCPVCHHALERNGDTAH CETCAKDFSLQALCPDCRQP LQVLKACGAVDYFCQNGHGL ISKKRVNFVISDQLEHHHHH H ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details 'The full sequence is cloned with his-tag LEHHHHHH added at the C terminal.' _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 81 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'one free and seven bound to zinc' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 9164.535 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-26 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no PDB 2JRP . "Solution Nmr Structure Of Yfgj From Salmonella Typhimurium Modeled With Two Zn+2 Bound, Northeast Structural Genomics Consortiu" . . . . . 100.00 81 100.00 100.00 1.84e-51 . . . . 15338 1 2 no DBJ BAJ37479 . "hypothetical protein STMDT12_C25360 [Salmonella enterica subsp. enterica serovar Typhimurium str. T000240]" . . . . . 90.12 73 100.00 100.00 1.06e-45 . . . . 15338 1 3 no DBJ BAP08460 . "conserved hypothetical protein [Salmonella enterica subsp. enterica serovar Typhimurium str. L-3553]" . . . . . 90.12 73 100.00 100.00 1.06e-45 . . . . 15338 1 4 no EMBL CAD02721 . "conserved hypothetical protein [Salmonella enterica subsp. enterica serovar Typhi str. CT18]" . . . . . 90.12 73 98.63 98.63 6.23e-45 . . . . 15338 1 5 no EMBL CAR34081 . "conserved hypothetical protein [Salmonella enterica subsp. enterica serovar Enteritidis str. P125109]" . . . . . 90.12 73 100.00 100.00 1.06e-45 . . . . 15338 1 6 no EMBL CAR38373 . "conserved hypothetical protein [Salmonella enterica subsp. enterica serovar Gallinarum str. 287/91]" . . . . . 90.12 73 100.00 100.00 1.06e-45 . . . . 15338 1 7 no EMBL CAR58447 . "conserved hypothetical protein [Salmonella enterica subsp. enterica serovar Paratyphi A str. AKU_12601]" . . . . . 90.12 73 98.63 98.63 6.23e-45 . . . . 15338 1 8 no EMBL CBG25542 . "conserved hypothetical protein [Salmonella enterica subsp. enterica serovar Typhimurium str. D23580]" . . . . . 90.12 73 100.00 100.00 1.06e-45 . . . . 15338 1 9 no GB AAL21412 . "putative cytoplasmic protein [Salmonella enterica subsp. enterica serovar Typhimurium str. LT2]" . . . . . 90.12 73 100.00 100.00 1.06e-45 . . . . 15338 1 10 no GB AAO68061 . "conserved hypothetical protein [Salmonella enterica subsp. enterica serovar Typhi str. Ty2]" . . . . . 90.12 73 98.63 98.63 6.23e-45 . . . . 15338 1 11 no GB AAP83330 . "putative cytoplasmic protein [Salmonella enterica subsp. enterica serovar Enteritidis]" . . . . . 90.12 73 100.00 100.00 1.06e-45 . . . . 15338 1 12 no GB AAV76366 . "conserved hypothetical protein [Salmonella enterica subsp. enterica serovar Paratyphi A str. ATCC 9150]" . . . . . 90.12 73 98.63 98.63 6.23e-45 . . . . 15338 1 13 no GB AAX66421 . "putative cytoplasmic protein [Salmonella enterica subsp. enterica serovar Choleraesuis str. SC-B67]" . . . . . 90.12 73 100.00 100.00 1.06e-45 . . . . 15338 1 14 no PIR AE0821 . "conserved hypothetical protein STY2763a [imported] - Salmonella enterica subsp. enterica serovar Typhi (strain CT18)" . . . . . 90.12 73 98.63 98.63 6.23e-45 . . . . 15338 1 15 no REF NP_457050 . "hypothetical protein STY2763a [Salmonella enterica subsp. enterica serovar Typhi str. CT18]" . . . . . 90.12 73 98.63 98.63 6.23e-45 . . . . 15338 1 16 no REF NP_461453 . "cytoplasmic protein [Salmonella enterica subsp. enterica serovar Typhimurium str. LT2]" . . . . . 90.12 73 100.00 100.00 1.06e-45 . . . . 15338 1 17 no REF WP_000402503 . "hypothetical protein [Salmonella enterica]" . . . . . 90.12 73 98.63 98.63 6.23e-45 . . . . 15338 1 18 no REF WP_000406465 . "hypothetical protein [Salmonella enterica]" . . . . . 90.12 73 98.63 100.00 2.26e-45 . . . . 15338 1 19 no REF WP_000406466 . "hypothetical protein [Salmonella enterica]" . . . . . 90.12 73 100.00 100.00 1.06e-45 . . . . 15338 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 . MET . 15338 1 2 . GLU . 15338 1 3 . ILE . 15338 1 4 . THR . 15338 1 5 . CYS . 15338 1 6 . PRO . 15338 1 7 . VAL . 15338 1 8 . CYS . 15338 1 9 . HIS . 15338 1 10 . HIS . 15338 1 11 . ALA . 15338 1 12 . LEU . 15338 1 13 . GLU . 15338 1 14 . ARG . 15338 1 15 . ASN . 15338 1 16 . GLY . 15338 1 17 . ASP . 15338 1 18 . THR . 15338 1 19 . ALA . 15338 1 20 . HIS . 15338 1 21 . CYS . 15338 1 22 . GLU . 15338 1 23 . THR . 15338 1 24 . CYS . 15338 1 25 . ALA . 15338 1 26 . LYS . 15338 1 27 . ASP . 15338 1 28 . PHE . 15338 1 29 . SER . 15338 1 30 . LEU . 15338 1 31 . GLN . 15338 1 32 . ALA . 15338 1 33 . LEU . 15338 1 34 . CYS . 15338 1 35 . PRO . 15338 1 36 . ASP . 15338 1 37 . CYS . 15338 1 38 . ARG . 15338 1 39 . GLN . 15338 1 40 . PRO . 15338 1 41 . LEU . 15338 1 42 . GLN . 15338 1 43 . VAL . 15338 1 44 . LEU . 15338 1 45 . LYS . 15338 1 46 . ALA . 15338 1 47 . CYS . 15338 1 48 . GLY . 15338 1 49 . ALA . 15338 1 50 . VAL . 15338 1 51 . ASP . 15338 1 52 . TYR . 15338 1 53 . PHE . 15338 1 54 . CYS . 15338 1 55 . GLN . 15338 1 56 . ASN . 15338 1 57 . GLY . 15338 1 58 . HIS . 15338 1 59 . GLY . 15338 1 60 . LEU . 15338 1 61 . ILE . 15338 1 62 . SER . 15338 1 63 . LYS . 15338 1 64 . LYS . 15338 1 65 . ARG . 15338 1 66 . VAL . 15338 1 67 . ASN . 15338 1 68 . PHE . 15338 1 69 . VAL . 15338 1 70 . ILE . 15338 1 71 . SER . 15338 1 72 . ASP . 15338 1 73 . GLN . 15338 1 74 . LEU . 15338 1 75 . GLU . 15338 1 76 . HIS . 15338 1 77 . HIS . 15338 1 78 . HIS . 15338 1 79 . HIS . 15338 1 80 . HIS . 15338 1 81 . HIS . 15338 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . MET 1 1 15338 1 . GLU 2 2 15338 1 . ILE 3 3 15338 1 . THR 4 4 15338 1 . CYS 5 5 15338 1 . PRO 6 6 15338 1 . VAL 7 7 15338 1 . CYS 8 8 15338 1 . HIS 9 9 15338 1 . HIS 10 10 15338 1 . ALA 11 11 15338 1 . LEU 12 12 15338 1 . GLU 13 13 15338 1 . ARG 14 14 15338 1 . ASN 15 15 15338 1 . GLY 16 16 15338 1 . ASP 17 17 15338 1 . THR 18 18 15338 1 . ALA 19 19 15338 1 . HIS 20 20 15338 1 . CYS 21 21 15338 1 . GLU 22 22 15338 1 . THR 23 23 15338 1 . CYS 24 24 15338 1 . ALA 25 25 15338 1 . LYS 26 26 15338 1 . ASP 27 27 15338 1 . PHE 28 28 15338 1 . SER 29 29 15338 1 . LEU 30 30 15338 1 . GLN 31 31 15338 1 . ALA 32 32 15338 1 . LEU 33 33 15338 1 . CYS 34 34 15338 1 . PRO 35 35 15338 1 . ASP 36 36 15338 1 . CYS 37 37 15338 1 . ARG 38 38 15338 1 . GLN 39 39 15338 1 . PRO 40 40 15338 1 . LEU 41 41 15338 1 . GLN 42 42 15338 1 . VAL 43 43 15338 1 . LEU 44 44 15338 1 . LYS 45 45 15338 1 . ALA 46 46 15338 1 . CYS 47 47 15338 1 . GLY 48 48 15338 1 . ALA 49 49 15338 1 . VAL 50 50 15338 1 . ASP 51 51 15338 1 . TYR 52 52 15338 1 . PHE 53 53 15338 1 . CYS 54 54 15338 1 . GLN 55 55 15338 1 . ASN 56 56 15338 1 . GLY 57 57 15338 1 . HIS 58 58 15338 1 . GLY 59 59 15338 1 . LEU 60 60 15338 1 . ILE 61 61 15338 1 . SER 62 62 15338 1 . LYS 63 63 15338 1 . LYS 64 64 15338 1 . ARG 65 65 15338 1 . VAL 66 66 15338 1 . ASN 67 67 15338 1 . PHE 68 68 15338 1 . VAL 69 69 15338 1 . ILE 70 70 15338 1 . SER 71 71 15338 1 . ASP 72 72 15338 1 . GLN 73 73 15338 1 . LEU 74 74 15338 1 . GLU 75 75 15338 1 . HIS 76 76 15338 1 . HIS 77 77 15338 1 . HIS 78 78 15338 1 . HIS 79 79 15338 1 . HIS 80 80 15338 1 . HIS 81 81 15338 1 stop_ save_ save_ZN _Entity.Sf_category entity _Entity.Sf_framecode ZN _Entity.Entry_ID 15338 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name 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 . _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_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 . ZN . 15338 2 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 15338 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Subvariant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $protein . 602 organism . 'Salmonella typhimurium' . . . Bacteria . Salmonella typhimurium . . . . . . . . . . . . . . . . . . . . . 15338 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 15338 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $protein . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . . . . . . . . . . . pET21 . . . . . . 15338 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 15338 _Chem_comp.ID ZN _Chem_comp.Provenance . _Chem_comp.Name 'ZINC ION ON 3-FOLD CRYSTAL AXIS' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code ZN _Chem_comp.Ambiguous_flag . _Chem_comp.Initial_date . _Chem_comp.Modified_date . _Chem_comp.Release_status . _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code . _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _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 . _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 . _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag . _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site . _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Fri Jun 22 03:38:33 2007 ; _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=1/Zn/q+2 INCHI InChi 1 15338 ZN [Zn++] SMILES_CANONICAL CACTVS 2.87 15338 ZN [Zn+2] SMILES OpenEye/OEToolkits 1.4.2 15338 ZN [Zn+2] SMILES_CANONICAL OpenEye/OEToolkits 1.4.2 15338 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(+2) cation' 'SYSTEMATIC NAME' OpenEye/Lexichem 1.4 15338 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 . N . 2 . . . . no no . . . . . . . . . . . . . . . 15338 ZN stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 15338 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% 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 protein '[U-100% 13C; U-100% 15N]' . . 1 $protein . . 1 . . mM 0.2 . . . 15338 1 2 NH4OAc 'natural abundance' . . . . . . 20 . . mM 1 . . . 15338 1 3 NaCl 'natural abundance' . . . . . . 100 . . mM 5 . . . 15338 1 4 DTT 'natural abundance' . . . . . . 10 . . mM 1 . . . 15338 1 5 CaCl2 'natural abundance' . . . . . . 5 . . mM 1 . . . 15338 1 6 NaN3 'natural abundance' . . . . . . 0.02 . . % 0.001 . . . 15338 1 7 H2O . . . . . . . 95 . . % . . . . 15338 1 8 D2O . . . . . . . 5 . . % . . . . 15338 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 15338 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '100% 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 protein '[U-100% 13C; U-100% 15N]' . . 1 $protein . . 1 . . mM 0.2 . . . 15338 2 2 NH4OAc 'natural abundance' . . . . . . 20 . . mM 1 . . . 15338 2 3 NaCl 'natural abundance' . . . . . . 100 . . mM 5 . . . 15338 2 4 DTT 'natural abundance' . . . . . . 10 . . mM 1 . . . 15338 2 5 CaCl2 'natural abundance' . . . . . . 5 . . mM 1 . . . 15338 2 6 NaN3 'natural abundance' . . . . . . 0.02 . . % 0.001 . . . 15338 2 7 D2O . . . . . . . 100 . . % . . . . 15338 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID 15338 _Sample.ID 3 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% 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 protein '[U-5% 13C; U-100% 15N]' . . 1 $protein . . 1.7 . . mM 0.2 . . . 15338 3 2 NH4OAc 'natural abundance' . . . . . . 20 . . mM 1 . . . 15338 3 3 NaCl 'natural abundance' . . . . . . 100 . . mM 5 . . . 15338 3 4 DTT 'natural abundance' . . . . . . 10 . . mM 1 . . . 15338 3 5 CaCl2 'natural abundance' . . . . . . 5 . . mM 1 . . . 15338 3 6 NaN3 'natural abundance' . . . . . . 0.02 . . % 0.001 . . . 15338 3 7 H2O . . . . . . . 95 . . % . . . . 15338 3 8 D2O . . . . . . . 5 . . % . . . . 15338 3 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 15338 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 100 1 M 15338 1 pH 4.5 0.2 pH 15338 1 pressure 1 1 atm 15338 1 temperature 293 1 K 15338 1 stop_ save_ ############################ # Computer software used # ############################ save_CNS _Software.Sf_category software _Software.Sf_framecode CNS _Software.Entry_ID 15338 _Software.ID 1 _Software.Name CNS _Software.Version 1.1 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Brunger, Adams, Clore, Gros, Nilges and Read' . . 15338 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 15338 1 stop_ save_ save_X-PLOR_NIH _Software.Sf_category software _Software.Sf_framecode X-PLOR_NIH _Software.Entry_ID 15338 _Software.ID 2 _Software.Name 'X-PLOR NIH' _Software.Version 2.15.0 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Schwieters, Kuszewski, Tjandra and Clore' . . 15338 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 15338 2 stop_ save_ save_AutoStructure _Software.Sf_category software _Software.Sf_framecode AutoStructure _Software.Entry_ID 15338 _Software.ID 3 _Software.Name AutoStruct _Software.Version 2.1.1 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Huang, Tejero, Powers and Montelione' . . 15338 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 15338 3 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 15338 _Software.ID 4 _Software.Name SPARKY _Software.Version 3.1 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 15338 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'peak picking' 15338 4 stop_ save_ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 15338 _Software.ID 5 _Software.Name NMRPipe _Software.Version linux9 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 15338 5 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 15338 5 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 15338 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 15338 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 750 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 15338 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Varian INOVA . 600 . . . 15338 1 2 spectrometer_2 Varian INOVA . 750 . . . 15338 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 15338 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' yes 1 . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 15338 1 2 '2D 1H-13C HSQC (aliph)' yes 2 . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15338 1 3 '2D 1H-13C HSQC' yes 3 . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15338 1 4 '3D HNCO' yes 4 . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15338 1 5 '3D CBCA(CO)NH' yes 5 . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15338 1 6 '3D HNCACB' yes 6 . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15338 1 7 '3D HBHA(CO)NH' yes 7 . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15338 1 8 '3D HNHA' yes 8 . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15338 1 9 '3D HCCH-TOCSY' yes 9 . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15338 1 10 '3D C(CO)NH' no 10 . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15338 1 11 '3D 1H-15N NOESY' yes 11 . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15338 1 12 '3D 1H-13C NOESY' yes 12 . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15338 1 13 '3D 1H-13C NOESY' yes 13 . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15338 1 14 '3D aromatic 1H-13C NOESY' yes 14 . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15338 1 15 '4D 1H-13C NOESY' yes 15 . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15338 1 16 '2D 1H-13C HSQC (arom)' yes 16 . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15338 1 stop_ save_ save_NMR_spectrometer_expt_1 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spectrometer_expt_1 _NMR_spec_expt.Entry_ID 15338 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name '2D 1H-15N HSQC' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 2 _NMR_spec_expt.NMR_spectrometer_label $spectrometer_2 _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . loop_ _NMR_experiment_file.Name _NMR_experiment_file.Type _NMR_experiment_file.Directory_path _NMR_experiment_file.Byte_order _NMR_experiment_file.Bytes_per_data_point _NMR_experiment_file.File_header_size _NMR_experiment_file.Record_header_size _NMR_experiment_file.Record_trailer_size _NMR_experiment_file.Compression_algorithm _NMR_experiment_file.Details _NMR_experiment_file.Entry_ID _NMR_experiment_file.NMR_spec_expt_ID fid 'raw spectral data' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr15338/timedomain_data/nesg_StR86_bmrb15338/str86_nhsqc_750_5_9_07.fid/' . . . . . . . 15338 1 procpar 'processing parameters' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr15338/timedomain_data/nesg_StR86_bmrb15338/str86_nhsqc_750_5_9_07.fid/' . . . . . . . 15338 1 . 'NMR Experiment Directory' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr15338/timedomain_data/nesg_StR86_bmrb15338/str86_nhsqc_750_5_9_07.fid/' . . . . . . . 15338 1 stop_ save_ save_NMR_spectrometer_expt_2 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spectrometer_expt_2 _NMR_spec_expt.Entry_ID 15338 _NMR_spec_expt.ID 2 _NMR_spec_expt.Name '2D 1H-13C HSQC (aliph)' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $spectrometer_1 _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . loop_ _NMR_experiment_file.Name _NMR_experiment_file.Type _NMR_experiment_file.Directory_path _NMR_experiment_file.Byte_order _NMR_experiment_file.Bytes_per_data_point _NMR_experiment_file.File_header_size _NMR_experiment_file.Record_header_size _NMR_experiment_file.Record_trailer_size _NMR_experiment_file.Compression_algorithm _NMR_experiment_file.Details _NMR_experiment_file.Entry_ID _NMR_experiment_file.NMR_spec_expt_ID fid 'raw spectral data' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr15338/timedomain_data/nesg_StR86_bmrb15338/str86_gChsqc_05_22_07.fid/' . . . . . . . 15338 2 procpar 'processing parameters' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr15338/timedomain_data/nesg_StR86_bmrb15338/str86_gChsqc_05_22_07.fid/' . . . . . . . 15338 2 . 'NMR Experiment Directory' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr15338/timedomain_data/nesg_StR86_bmrb15338/str86_gChsqc_05_22_07.fid/' . . . . . . . 15338 2 stop_ save_ save_NMR_spectrometer_expt_3 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spectrometer_expt_3 _NMR_spec_expt.Entry_ID 15338 _NMR_spec_expt.ID 3 _NMR_spec_expt.Name '2D 1H-13C HSQC' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $spectrometer_1 _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . loop_ _NMR_experiment_file.Name _NMR_experiment_file.Type _NMR_experiment_file.Directory_path _NMR_experiment_file.Byte_order _NMR_experiment_file.Bytes_per_data_point _NMR_experiment_file.File_header_size _NMR_experiment_file.Record_header_size _NMR_experiment_file.Record_trailer_size _NMR_experiment_file.Compression_algorithm _NMR_experiment_file.Details _NMR_experiment_file.Entry_ID _NMR_experiment_file.NMR_spec_expt_ID fid 'raw spectral data' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr15338/timedomain_data/nesg_StR86_bmrb15338/str86_nc5_chsqc_5_23_07.fid/' . . . . . . . 15338 3 procpar 'processing parameters' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr15338/timedomain_data/nesg_StR86_bmrb15338/str86_nc5_chsqc_5_23_07.fid/' . . . . . . . 15338 3 . 'NMR Experiment Directory' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr15338/timedomain_data/nesg_StR86_bmrb15338/str86_nc5_chsqc_5_23_07.fid/' . . . . . . . 15338 3 stop_ save_ save_NMR_spectrometer_expt_4 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spectrometer_expt_4 _NMR_spec_expt.Entry_ID 15338 _NMR_spec_expt.ID 4 _NMR_spec_expt.Name '3D HNCO' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $spectrometer_1 _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . loop_ _NMR_experiment_file.Name _NMR_experiment_file.Type _NMR_experiment_file.Directory_path _NMR_experiment_file.Byte_order _NMR_experiment_file.Bytes_per_data_point _NMR_experiment_file.File_header_size _NMR_experiment_file.Record_header_size _NMR_experiment_file.Record_trailer_size _NMR_experiment_file.Compression_algorithm _NMR_experiment_file.Details _NMR_experiment_file.Entry_ID _NMR_experiment_file.NMR_spec_expt_ID fid 'raw spectral data' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr15338/timedomain_data/nesg_StR86_bmrb15338/str86_hnco_5_12_07.fid/' . . . . . . . 15338 4 procpar 'processing parameters' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr15338/timedomain_data/nesg_StR86_bmrb15338/str86_hnco_5_12_07.fid/' . . . . . . . 15338 4 . 'NMR Experiment Directory' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr15338/timedomain_data/nesg_StR86_bmrb15338/str86_hnco_5_12_07.fid/' . . . . . . . 15338 4 stop_ save_ save_NMR_spectrometer_expt_5 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spectrometer_expt_5 _NMR_spec_expt.Entry_ID 15338 _NMR_spec_expt.ID 5 _NMR_spec_expt.Name '3D CBCA(CO)NH' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $spectrometer_1 _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . loop_ _NMR_experiment_file.Name _NMR_experiment_file.Type _NMR_experiment_file.Directory_path _NMR_experiment_file.Byte_order _NMR_experiment_file.Bytes_per_data_point _NMR_experiment_file.File_header_size _NMR_experiment_file.Record_header_size _NMR_experiment_file.Record_trailer_size _NMR_experiment_file.Compression_algorithm _NMR_experiment_file.Details _NMR_experiment_file.Entry_ID _NMR_experiment_file.NMR_spec_expt_ID fid 'raw spectral data' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr15338/timedomain_data/nesg_StR86_bmrb15338/str86_cbcaconh_5_14_07.fid/' . . . . . . . 15338 5 procpar 'processing parameters' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr15338/timedomain_data/nesg_StR86_bmrb15338/str86_cbcaconh_5_14_07.fid/' . . . . . . . 15338 5 . 'NMR Experiment Directory' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr15338/timedomain_data/nesg_StR86_bmrb15338/str86_cbcaconh_5_14_07.fid/' . . . . . . . 15338 5 stop_ save_ save_NMR_spectrometer_expt_6 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spectrometer_expt_6 _NMR_spec_expt.Entry_ID 15338 _NMR_spec_expt.ID 6 _NMR_spec_expt.Name '3D HNCACB' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $spectrometer_1 _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . loop_ _NMR_experiment_file.Name _NMR_experiment_file.Type _NMR_experiment_file.Directory_path _NMR_experiment_file.Byte_order _NMR_experiment_file.Bytes_per_data_point _NMR_experiment_file.File_header_size _NMR_experiment_file.Record_header_size _NMR_experiment_file.Record_trailer_size _NMR_experiment_file.Compression_algorithm _NMR_experiment_file.Details _NMR_experiment_file.Entry_ID _NMR_experiment_file.NMR_spec_expt_ID fid 'raw spectral data' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr15338/timedomain_data/nesg_StR86_bmrb15338/str86_hncacb_5_13_06.fid/' . . . . . . . 15338 6 procpar 'processing parameters' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr15338/timedomain_data/nesg_StR86_bmrb15338/str86_hncacb_5_13_06.fid/' . . . . . . . 15338 6 . 'NMR Experiment Directory' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr15338/timedomain_data/nesg_StR86_bmrb15338/str86_hncacb_5_13_06.fid/' . . . . . . . 15338 6 stop_ save_ save_NMR_spectrometer_expt_7 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spectrometer_expt_7 _NMR_spec_expt.Entry_ID 15338 _NMR_spec_expt.ID 7 _NMR_spec_expt.Name '3D HBHA(CO)NH' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $spectrometer_1 _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . loop_ _NMR_experiment_file.Name _NMR_experiment_file.Type _NMR_experiment_file.Directory_path _NMR_experiment_file.Byte_order _NMR_experiment_file.Bytes_per_data_point _NMR_experiment_file.File_header_size _NMR_experiment_file.Record_header_size _NMR_experiment_file.Record_trailer_size _NMR_experiment_file.Compression_algorithm _NMR_experiment_file.Details _NMR_experiment_file.Entry_ID _NMR_experiment_file.NMR_spec_expt_ID fid 'raw spectral data' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr15338/timedomain_data/nesg_StR86_bmrb15338/str86_hbhaconh_5_15_07.fid/' . . . . . . . 15338 7 procpar 'processing parameters' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr15338/timedomain_data/nesg_StR86_bmrb15338/str86_hbhaconh_5_15_07.fid/' . . . . . . . 15338 7 . 'NMR Experiment Directory' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr15338/timedomain_data/nesg_StR86_bmrb15338/str86_hbhaconh_5_15_07.fid/' . . . . . . . 15338 7 stop_ save_ save_NMR_spectrometer_expt_8 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spectrometer_expt_8 _NMR_spec_expt.Entry_ID 15338 _NMR_spec_expt.ID 8 _NMR_spec_expt.Name '3D HNHA' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $spectrometer_1 _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . loop_ _NMR_experiment_file.Name _NMR_experiment_file.Type _NMR_experiment_file.Directory_path _NMR_experiment_file.Byte_order _NMR_experiment_file.Bytes_per_data_point _NMR_experiment_file.File_header_size _NMR_experiment_file.Record_header_size _NMR_experiment_file.Record_trailer_size _NMR_experiment_file.Compression_algorithm _NMR_experiment_file.Details _NMR_experiment_file.Entry_ID _NMR_experiment_file.NMR_spec_expt_ID fid 'raw spectral data' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr15338/timedomain_data/nesg_StR86_bmrb15338/str86_hnha_5_20_07.fid/' . . . . . . . 15338 8 procpar 'processing parameters' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr15338/timedomain_data/nesg_StR86_bmrb15338/str86_hnha_5_20_07.fid/' . . . . . . . 15338 8 . 'NMR Experiment Directory' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr15338/timedomain_data/nesg_StR86_bmrb15338/str86_hnha_5_20_07.fid/' . . . . . . . 15338 8 stop_ save_ save_NMR_spectrometer_expt_9 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spectrometer_expt_9 _NMR_spec_expt.Entry_ID 15338 _NMR_spec_expt.ID 9 _NMR_spec_expt.Name '3D HCCH-TOCSY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $spectrometer_1 _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . loop_ _NMR_experiment_file.Name _NMR_experiment_file.Type _NMR_experiment_file.Directory_path _NMR_experiment_file.Byte_order _NMR_experiment_file.Bytes_per_data_point _NMR_experiment_file.File_header_size _NMR_experiment_file.Record_header_size _NMR_experiment_file.Record_trailer_size _NMR_experiment_file.Compression_algorithm _NMR_experiment_file.Details _NMR_experiment_file.Entry_ID _NMR_experiment_file.NMR_spec_expt_ID fid 'raw spectral data' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr15338/timedomain_data/nesg_StR86_bmrb15338/str86_hcch_tocsy_5_16_07.fid/' . . . . . . . 15338 9 procpar 'processing parameters' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr15338/timedomain_data/nesg_StR86_bmrb15338/str86_hcch_tocsy_5_16_07.fid/' . . . . . . . 15338 9 . 'NMR Experiment Directory' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr15338/timedomain_data/nesg_StR86_bmrb15338/str86_hcch_tocsy_5_16_07.fid/' . . . . . . . 15338 9 stop_ save_ save_NMR_spectrometer_expt_10 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spectrometer_expt_10 _NMR_spec_expt.Entry_ID 15338 _NMR_spec_expt.ID 10 _NMR_spec_expt.Name '3D 1H-15N NOESY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $spectrometer_1 _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . loop_ _NMR_experiment_file.Name _NMR_experiment_file.Type _NMR_experiment_file.Directory_path _NMR_experiment_file.Byte_order _NMR_experiment_file.Bytes_per_data_point _NMR_experiment_file.File_header_size _NMR_experiment_file.Record_header_size _NMR_experiment_file.Record_trailer_size _NMR_experiment_file.Compression_algorithm _NMR_experiment_file.Details _NMR_experiment_file.Entry_ID _NMR_experiment_file.NMR_spec_expt_ID fid 'raw spectral data' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr15338/timedomain_data/nesg_StR86_bmrb15338/str86_Nnoesy_05_29_07.fid/' . . . . . . . 15338 10 procpar 'processing parameters' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr15338/timedomain_data/nesg_StR86_bmrb15338/str86_Nnoesy_05_29_07.fid/' . . . . . . . 15338 10 . 'NMR Experiment Directory' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr15338/timedomain_data/nesg_StR86_bmrb15338/str86_Nnoesy_05_29_07.fid/' . . . . . . . 15338 10 stop_ save_ save_NMR_spectrometer_expt_11 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spectrometer_expt_11 _NMR_spec_expt.Entry_ID 15338 _NMR_spec_expt.ID 11 _NMR_spec_expt.Name '3D 1H-13C NOESY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $spectrometer_1 _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . loop_ _NMR_experiment_file.Name _NMR_experiment_file.Type _NMR_experiment_file.Directory_path _NMR_experiment_file.Byte_order _NMR_experiment_file.Bytes_per_data_point _NMR_experiment_file.File_header_size _NMR_experiment_file.Record_header_size _NMR_experiment_file.Record_trailer_size _NMR_experiment_file.Compression_algorithm _NMR_experiment_file.Details _NMR_experiment_file.Entry_ID _NMR_experiment_file.NMR_spec_expt_ID fid 'raw spectral data' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr15338/timedomain_data/nesg_StR86_bmrb15338/str86_Cnoesy_05_29_07.fid/' . . . . . . . 15338 11 procpar 'processing parameters' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr15338/timedomain_data/nesg_StR86_bmrb15338/str86_Cnoesy_05_29_07.fid/' . . . . . . . 15338 11 . 'NMR Experiment Directory' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr15338/timedomain_data/nesg_StR86_bmrb15338/str86_Cnoesy_05_29_07.fid/' . . . . . . . 15338 11 stop_ save_ save_NMR_spectrometer_expt_12 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spectrometer_expt_12 _NMR_spec_expt.Entry_ID 15338 _NMR_spec_expt.ID 12 _NMR_spec_expt.Name '3D 1H-13C NOESY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $spectrometer_1 _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . loop_ _NMR_experiment_file.Name _NMR_experiment_file.Type _NMR_experiment_file.Directory_path _NMR_experiment_file.Byte_order _NMR_experiment_file.Bytes_per_data_point _NMR_experiment_file.File_header_size _NMR_experiment_file.Record_header_size _NMR_experiment_file.Record_trailer_size _NMR_experiment_file.Compression_algorithm _NMR_experiment_file.Details _NMR_experiment_file.Entry_ID _NMR_experiment_file.NMR_spec_expt_ID fid 'raw spectral data' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr15338/timedomain_data/nesg_StR86_bmrb15338/str86_Cnoesy_D2O_06_03_07.fid/' . . . . . . . 15338 12 procpar 'processing parameters' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr15338/timedomain_data/nesg_StR86_bmrb15338/str86_Cnoesy_D2O_06_03_07.fid/' . . . . . . . 15338 12 . 'NMR Experiment Directory' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr15338/timedomain_data/nesg_StR86_bmrb15338/str86_Cnoesy_D2O_06_03_07.fid/' . . . . . . . 15338 12 stop_ save_ save_NMR_spectrometer_expt_13 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spectrometer_expt_13 _NMR_spec_expt.Entry_ID 15338 _NMR_spec_expt.ID 13 _NMR_spec_expt.Name '3D aromatic 1H-13C NOESY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $spectrometer_1 _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . loop_ _NMR_experiment_file.Name _NMR_experiment_file.Type _NMR_experiment_file.Directory_path _NMR_experiment_file.Byte_order _NMR_experiment_file.Bytes_per_data_point _NMR_experiment_file.File_header_size _NMR_experiment_file.Record_header_size _NMR_experiment_file.Record_trailer_size _NMR_experiment_file.Compression_algorithm _NMR_experiment_file.Details _NMR_experiment_file.Entry_ID _NMR_experiment_file.NMR_spec_expt_ID fid 'raw spectral data' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr15338/timedomain_data/nesg_StR86_bmrb15338/str86_AromCnoesy_D2O_06_05_07.fid/' . . . . . . . 15338 13 procpar 'processing parameters' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr15338/timedomain_data/nesg_StR86_bmrb15338/str86_AromCnoesy_D2O_06_05_07.fid/' . . . . . . . 15338 13 . 'NMR Experiment Directory' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr15338/timedomain_data/nesg_StR86_bmrb15338/str86_AromCnoesy_D2O_06_05_07.fid/' . . . . . . . 15338 13 stop_ save_ save_NMR_spectrometer_expt_14 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spectrometer_expt_14 _NMR_spec_expt.Entry_ID 15338 _NMR_spec_expt.ID 14 _NMR_spec_expt.Name '4D 1H-13C NOESY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $spectrometer_1 _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . loop_ _NMR_experiment_file.Name _NMR_experiment_file.Type _NMR_experiment_file.Directory_path _NMR_experiment_file.Byte_order _NMR_experiment_file.Bytes_per_data_point _NMR_experiment_file.File_header_size _NMR_experiment_file.Record_header_size _NMR_experiment_file.Record_trailer_size _NMR_experiment_file.Compression_algorithm _NMR_experiment_file.Details _NMR_experiment_file.Entry_ID _NMR_experiment_file.NMR_spec_expt_ID fid 'raw spectral data' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr15338/timedomain_data/nesg_StR86_bmrb15338/str86_cc4DNoesy_06_11_07.fid/' . . . . . . . 15338 14 procpar 'processing parameters' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr15338/timedomain_data/nesg_StR86_bmrb15338/str86_cc4DNoesy_06_11_07.fid/' . . . . . . . 15338 14 . 'NMR Experiment Directory' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr15338/timedomain_data/nesg_StR86_bmrb15338/str86_cc4DNoesy_06_11_07.fid/' . . . . . . . 15338 14 stop_ save_ save_NMR_spectrometer_expt_15 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spectrometer_expt_15 _NMR_spec_expt.Entry_ID 15338 _NMR_spec_expt.ID 15 _NMR_spec_expt.Name '2D 1H-13C HSQC (arom)' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $spectrometer_1 _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . loop_ _NMR_experiment_file.Name _NMR_experiment_file.Type _NMR_experiment_file.Directory_path _NMR_experiment_file.Byte_order _NMR_experiment_file.Bytes_per_data_point _NMR_experiment_file.File_header_size _NMR_experiment_file.Record_header_size _NMR_experiment_file.Record_trailer_size _NMR_experiment_file.Compression_algorithm _NMR_experiment_file.Details _NMR_experiment_file.Entry_ID _NMR_experiment_file.NMR_spec_expt_ID fid 'raw spectral data' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr15338/timedomain_data/nesg_StR86_bmrb15338/str86_gChsqc_arom_06_05_07.fid/' . . . . . . . 15338 15 procpar 'processing parameters' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr15338/timedomain_data/nesg_StR86_bmrb15338/str86_gChsqc_arom_06_05_07.fid/' . . . . . . . 15338 15 . 'NMR Experiment Directory' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr15338/timedomain_data/nesg_StR86_bmrb15338/str86_gChsqc_arom_06_05_07.fid/' . . . . . . . 15338 15 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 15338 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.00 . indirect 0.251449530 . . . . . . . . . 15338 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 15338 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 . indirect 0.101329118 . . . . . . . . . 15338 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 15338 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err 0.02 _Assigned_chem_shift_list.Chem_shift_13C_err 0.2 _Assigned_chem_shift_list.Chem_shift_15N_err 0.2 _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 15338 1 11 '3D 1H-15N NOESY' . . . 15338 1 12 '3D 1H-13C NOESY' . . . 15338 1 14 '3D aromatic 1H-13C NOESY' . . . 15338 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $NMRPipe . . 15338 1 2 $SPARKY . . 15338 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 MET HA H 1 4.17 0.02 . 1 . . . . 1 MET HA . 15338 1 2 . 1 1 1 1 MET HB2 H 1 2.21 0.02 . 2 . . . . 1 MET HB2 . 15338 1 3 . 1 1 1 1 MET HB3 H 1 2.21 0.02 . 2 . . . . 1 MET HB3 . 15338 1 4 . 1 1 1 1 MET C C 13 171.9 0.2 . 1 . . . . 1 MET C . 15338 1 5 . 1 1 1 1 MET CA C 13 55.1 0.2 . 1 . . . . 1 MET CA . 15338 1 6 . 1 1 1 1 MET CB C 13 32.9 0.2 . 1 . . . . 1 MET CB . 15338 1 7 . 1 1 2 2 GLU H H 1 8.85 0.02 . 1 . . . . 2 GLU H . 15338 1 8 . 1 1 2 2 GLU HA H 1 4.45 0.02 . 1 . . . . 2 GLU HA . 15338 1 9 . 1 1 2 2 GLU HB2 H 1 1.92 0.02 . 2 . . . . 2 GLU HB2 . 15338 1 10 . 1 1 2 2 GLU HB3 H 1 2.02 0.02 . 2 . . . . 2 GLU HB3 . 15338 1 11 . 1 1 2 2 GLU HG2 H 1 2.24 0.02 . 2 . . . . 2 GLU HG2 . 15338 1 12 . 1 1 2 2 GLU HG3 H 1 2.31 0.02 . 2 . . . . 2 GLU HG3 . 15338 1 13 . 1 1 2 2 GLU C C 13 175.4 0.2 . 1 . . . . 2 GLU C . 15338 1 14 . 1 1 2 2 GLU CA C 13 55.9 0.2 . 1 . . . . 2 GLU CA . 15338 1 15 . 1 1 2 2 GLU CB C 13 30.3 0.2 . 1 . . . . 2 GLU CB . 15338 1 16 . 1 1 2 2 GLU CG C 13 35.4 0.2 . 1 . . . . 2 GLU CG . 15338 1 17 . 1 1 2 2 GLU N N 15 123.6 0.2 . 1 . . . . 2 GLU N . 15338 1 18 . 1 1 3 3 ILE H H 1 8.59 0.02 . 1 . . . . 3 ILE H . 15338 1 19 . 1 1 3 3 ILE HA H 1 4.31 0.02 . 1 . . . . 3 ILE HA . 15338 1 20 . 1 1 3 3 ILE HB H 1 1.61 0.02 . 1 . . . . 3 ILE HB . 15338 1 21 . 1 1 3 3 ILE HD11 H 1 0.63 0.02 . 1 . . . . 3 ILE HD1 . 15338 1 22 . 1 1 3 3 ILE HD12 H 1 0.63 0.02 . 1 . . . . 3 ILE HD1 . 15338 1 23 . 1 1 3 3 ILE HD13 H 1 0.63 0.02 . 1 . . . . 3 ILE HD1 . 15338 1 24 . 1 1 3 3 ILE HG12 H 1 1.04 0.02 . 2 . . . . 3 ILE HG12 . 15338 1 25 . 1 1 3 3 ILE HG13 H 1 1.54 0.02 . 2 . . . . 3 ILE HG13 . 15338 1 26 . 1 1 3 3 ILE HG21 H 1 0.78 0.02 . 1 . . . . 3 ILE HG2 . 15338 1 27 . 1 1 3 3 ILE HG22 H 1 0.78 0.02 . 1 . . . . 3 ILE HG2 . 15338 1 28 . 1 1 3 3 ILE HG23 H 1 0.78 0.02 . 1 . . . . 3 ILE HG2 . 15338 1 29 . 1 1 3 3 ILE C C 13 175.1 0.2 . 1 . . . . 3 ILE C . 15338 1 30 . 1 1 3 3 ILE CA C 13 60.7 0.2 . 1 . . . . 3 ILE CA . 15338 1 31 . 1 1 3 3 ILE CB C 13 39.5 0.2 . 1 . . . . 3 ILE CB . 15338 1 32 . 1 1 3 3 ILE CD1 C 13 14.3 0.2 . 1 . . . . 3 ILE CD1 . 15338 1 33 . 1 1 3 3 ILE CG1 C 13 26.6 0.2 . 1 . . . . 3 ILE CG1 . 15338 1 34 . 1 1 3 3 ILE CG2 C 13 18.4 0.2 . 1 . . . . 3 ILE CG2 . 15338 1 35 . 1 1 3 3 ILE N N 15 122.1 0.2 . 1 . . . . 3 ILE N . 15338 1 36 . 1 1 4 4 THR H H 1 8.13 0.02 . 1 . . . . 4 THR H . 15338 1 37 . 1 1 4 4 THR HA H 1 4.54 0.02 . 1 . . . . 4 THR HA . 15338 1 38 . 1 1 4 4 THR HB H 1 3.62 0.02 . 1 . . . . 4 THR HB . 15338 1 39 . 1 1 4 4 THR HG21 H 1 0.92 0.02 . 1 . . . . 4 THR HG2 . 15338 1 40 . 1 1 4 4 THR HG22 H 1 0.92 0.02 . 1 . . . . 4 THR HG2 . 15338 1 41 . 1 1 4 4 THR HG23 H 1 0.92 0.02 . 1 . . . . 4 THR HG2 . 15338 1 42 . 1 1 4 4 THR C C 13 173.0 0.2 . 1 . . . . 4 THR C . 15338 1 43 . 1 1 4 4 THR CA C 13 59.7 0.2 . 1 . . . . 4 THR CA . 15338 1 44 . 1 1 4 4 THR CB C 13 71.4 0.2 . 1 . . . . 4 THR CB . 15338 1 45 . 1 1 4 4 THR CG2 C 13 21.6 0.2 . 1 . . . . 4 THR CG2 . 15338 1 46 . 1 1 4 4 THR N N 15 116.8 0.2 . 1 . . . . 4 THR N . 15338 1 47 . 1 1 5 5 CYS H H 1 8.70 0.02 . 1 . . . . 5 CYS H . 15338 1 48 . 1 1 5 5 CYS HA H 1 3.96 0.02 . 1 . . . . 5 CYS HA . 15338 1 49 . 1 1 5 5 CYS HB2 H 1 2.79 0.02 . 2 . . . . 5 CYS HB2 . 15338 1 50 . 1 1 5 5 CYS HB3 H 1 3.13 0.02 . 2 . . . . 5 CYS HB3 . 15338 1 51 . 1 1 5 5 CYS CA C 13 56.8 0.2 . 1 . . . . 5 CYS CA . 15338 1 52 . 1 1 5 5 CYS CB C 13 32.0 0.2 . 1 . . . . 5 CYS CB . 15338 1 53 . 1 1 5 5 CYS N N 15 125.6 0.2 . 1 . . . . 5 CYS N . 15338 1 54 . 1 1 6 6 PRO HA H 1 4.26 0.02 . 1 . . . . 6 PRO HA . 15338 1 55 . 1 1 6 6 PRO HB2 H 1 1.93 0.02 . 2 . . . . 6 PRO HB2 . 15338 1 56 . 1 1 6 6 PRO HB3 H 1 2.19 0.02 . 2 . . . . 6 PRO HB3 . 15338 1 57 . 1 1 6 6 PRO HD2 H 1 3.19 0.02 . 2 . . . . 6 PRO HD2 . 15338 1 58 . 1 1 6 6 PRO HD3 H 1 3.54 0.02 . 2 . . . . 6 PRO HD3 . 15338 1 59 . 1 1 6 6 PRO HG2 H 1 1.75 0.02 . 2 . . . . 6 PRO HG2 . 15338 1 60 . 1 1 6 6 PRO HG3 H 1 1.75 0.02 . 2 . . . . 6 PRO HG3 . 15338 1 61 . 1 1 6 6 PRO C C 13 176.0 0.2 . 1 . . . . 6 PRO C . 15338 1 62 . 1 1 6 6 PRO CA C 13 63.9 0.2 . 1 . . . . 6 PRO CA . 15338 1 63 . 1 1 6 6 PRO CB C 13 32.1 0.2 . 1 . . . . 6 PRO CB . 15338 1 64 . 1 1 6 6 PRO CD C 13 50.5 0.2 . 1 . . . . 6 PRO CD . 15338 1 65 . 1 1 6 6 PRO CG C 13 27.2 0.2 . 1 . . . . 6 PRO CG . 15338 1 66 . 1 1 7 7 VAL H H 1 9.21 0.02 . 1 . . . . 7 VAL H . 15338 1 67 . 1 1 7 7 VAL HA H 1 3.82 0.02 . 1 . . . . 7 VAL HA . 15338 1 68 . 1 1 7 7 VAL HB H 1 2.41 0.02 . 1 . . . . 7 VAL HB . 15338 1 69 . 1 1 7 7 VAL HG11 H 1 0.78 0.02 . 2 . . . . 7 VAL HG1 . 15338 1 70 . 1 1 7 7 VAL HG12 H 1 0.78 0.02 . 2 . . . . 7 VAL HG1 . 15338 1 71 . 1 1 7 7 VAL HG13 H 1 0.78 0.02 . 2 . . . . 7 VAL HG1 . 15338 1 72 . 1 1 7 7 VAL HG21 H 1 0.93 0.02 . 2 . . . . 7 VAL HG2 . 15338 1 73 . 1 1 7 7 VAL HG22 H 1 0.93 0.02 . 2 . . . . 7 VAL HG2 . 15338 1 74 . 1 1 7 7 VAL HG23 H 1 0.93 0.02 . 2 . . . . 7 VAL HG2 . 15338 1 75 . 1 1 7 7 VAL CA C 13 64.9 0.2 . 1 . . . . 7 VAL CA . 15338 1 76 . 1 1 7 7 VAL CB C 13 32.2 0.2 . 1 . . . . 7 VAL CB . 15338 1 77 . 1 1 7 7 VAL CG1 C 13 21.1 0.02 . 2 . . . . 7 VAL CG1 . 15338 1 78 . 1 1 7 7 VAL CG2 C 13 21.2 0.02 . 2 . . . . 7 VAL CG2 . 15338 1 79 . 1 1 7 7 VAL N N 15 122.5 0.2 . 1 . . . . 7 VAL N . 15338 1 80 . 1 1 8 8 CYS HA H 1 4.56 0.02 . 1 . . . . 8 CYS HA . 15338 1 81 . 1 1 8 8 CYS HB2 H 1 2.44 0.02 . 2 . . . . 8 CYS HB2 . 15338 1 82 . 1 1 8 8 CYS HB3 H 1 3.00 0.02 . 2 . . . . 8 CYS HB3 . 15338 1 83 . 1 1 8 8 CYS C C 13 176.8 0.2 . 1 . . . . 8 CYS C . 15338 1 84 . 1 1 8 8 CYS CA C 13 58.9 0.2 . 1 . . . . 8 CYS CA . 15338 1 85 . 1 1 8 8 CYS CB C 13 32.0 0.2 . 1 . . . . 8 CYS CB . 15338 1 86 . 1 1 9 9 HIS H H 1 7.55 0.02 . 1 . . . . 9 HIS H . 15338 1 87 . 1 1 9 9 HIS HA H 1 4.47 0.02 . 1 . . . . 9 HIS HA . 15338 1 88 . 1 1 9 9 HIS HB2 H 1 3.36 0.02 . 2 . . . . 9 HIS HB2 . 15338 1 89 . 1 1 9 9 HIS HB3 H 1 3.47 0.02 . 2 . . . . 9 HIS HB3 . 15338 1 90 . 1 1 9 9 HIS HD2 H 1 7.07 0.02 . 1 . . . . 9 HIS HD2 . 15338 1 91 . 1 1 9 9 HIS CA C 13 56.9 0.2 . 1 . . . . 9 HIS CA . 15338 1 92 . 1 1 9 9 HIS CB C 13 25.9 0.2 . 1 . . . . 9 HIS CB . 15338 1 93 . 1 1 9 9 HIS CD2 C 13 119.5 0.2 . 1 . . . . 9 HIS CD2 . 15338 1 94 . 1 1 9 9 HIS N N 15 115.0 0.2 . 1 . . . . 9 HIS N . 15338 1 95 . 1 1 10 10 HIS HA H 1 4.79 0.02 . 1 . . . . 10 HIS HA . 15338 1 96 . 1 1 10 10 HIS HB2 H 1 3.32 0.02 . 2 . . . . 10 HIS HB2 . 15338 1 97 . 1 1 10 10 HIS HB3 H 1 3.56 0.02 . 2 . . . . 10 HIS HB3 . 15338 1 98 . 1 1 10 10 HIS HD2 H 1 7.47 0.02 . 1 . . . . 10 HIS HD2 . 15338 1 99 . 1 1 10 10 HIS HE1 H 1 8.69 0.02 . 1 . . . . 10 HIS HE1 . 15338 1 100 . 1 1 10 10 HIS C C 13 174.7 0.2 . 1 . . . . 10 HIS C . 15338 1 101 . 1 1 10 10 HIS CA C 13 55.7 0.2 . 1 . . . . 10 HIS CA . 15338 1 102 . 1 1 10 10 HIS CB C 13 29.8 0.2 . 1 . . . . 10 HIS CB . 15338 1 103 . 1 1 10 10 HIS CD2 C 13 119.9 0.2 . 1 . . . . 10 HIS CD2 . 15338 1 104 . 1 1 10 10 HIS CE1 C 13 135.3 0.2 . 1 . . . . 10 HIS CE1 . 15338 1 105 . 1 1 11 11 ALA H H 1 8.79 0.02 . 1 . . . . 11 ALA H . 15338 1 106 . 1 1 11 11 ALA HA H 1 4.31 0.02 . 1 . . . . 11 ALA HA . 15338 1 107 . 1 1 11 11 ALA HB1 H 1 1.41 0.02 . 1 . . . . 11 ALA HB . 15338 1 108 . 1 1 11 11 ALA HB2 H 1 1.41 0.02 . 1 . . . . 11 ALA HB . 15338 1 109 . 1 1 11 11 ALA HB3 H 1 1.41 0.02 . 1 . . . . 11 ALA HB . 15338 1 110 . 1 1 11 11 ALA C C 13 177.8 0.2 . 1 . . . . 11 ALA C . 15338 1 111 . 1 1 11 11 ALA CA C 13 53.4 0.2 . 1 . . . . 11 ALA CA . 15338 1 112 . 1 1 11 11 ALA CB C 13 18.6 0.2 . 1 . . . . 11 ALA CB . 15338 1 113 . 1 1 11 11 ALA N N 15 124.5 0.2 . 1 . . . . 11 ALA N . 15338 1 114 . 1 1 12 12 LEU H H 1 8.48 0.02 . 1 . . . . 12 LEU H . 15338 1 115 . 1 1 12 12 LEU HA H 1 4.64 0.02 . 1 . . . . 12 LEU HA . 15338 1 116 . 1 1 12 12 LEU HB2 H 1 1.17 0.02 . 2 . . . . 12 LEU HB2 . 15338 1 117 . 1 1 12 12 LEU HB3 H 1 1.45 0.02 . 2 . . . . 12 LEU HB3 . 15338 1 118 . 1 1 12 12 LEU HD11 H 1 0.40 0.02 . 2 . . . . 12 LEU HD1 . 15338 1 119 . 1 1 12 12 LEU HD12 H 1 0.40 0.02 . 2 . . . . 12 LEU HD1 . 15338 1 120 . 1 1 12 12 LEU HD13 H 1 0.40 0.02 . 2 . . . . 12 LEU HD1 . 15338 1 121 . 1 1 12 12 LEU HD21 H 1 0.81 0.02 . 2 . . . . 12 LEU HD2 . 15338 1 122 . 1 1 12 12 LEU HD22 H 1 0.81 0.02 . 2 . . . . 12 LEU HD2 . 15338 1 123 . 1 1 12 12 LEU HD23 H 1 0.81 0.02 . 2 . . . . 12 LEU HD2 . 15338 1 124 . 1 1 12 12 LEU HG H 1 1.51 0.02 . 1 . . . . 12 LEU HG . 15338 1 125 . 1 1 12 12 LEU C C 13 176.9 0.2 . 1 . . . . 12 LEU C . 15338 1 126 . 1 1 12 12 LEU CA C 13 53.5 0.2 . 1 . . . . 12 LEU CA . 15338 1 127 . 1 1 12 12 LEU CB C 13 44.1 0.2 . 1 . . . . 12 LEU CB . 15338 1 128 . 1 1 12 12 LEU CD1 C 13 26.4 0.02 . 2 . . . . 12 LEU CD1 . 15338 1 129 . 1 1 12 12 LEU CD2 C 13 24.3 0.02 . 2 . . . . 12 LEU CD2 . 15338 1 130 . 1 1 12 12 LEU CG C 13 26.7 0.2 . 1 . . . . 12 LEU CG . 15338 1 131 . 1 1 12 12 LEU N N 15 121.2 0.2 . 1 . . . . 12 LEU N . 15338 1 132 . 1 1 13 13 GLU H H 1 8.60 0.02 . 1 . . . . 13 GLU H . 15338 1 133 . 1 1 13 13 GLU HA H 1 4.59 0.02 . 1 . . . . 13 GLU HA . 15338 1 134 . 1 1 13 13 GLU HB2 H 1 2.12 0.02 . 2 . . . . 13 GLU HB2 . 15338 1 135 . 1 1 13 13 GLU HB3 H 1 2.12 0.02 . 2 . . . . 13 GLU HB3 . 15338 1 136 . 1 1 13 13 GLU HG2 H 1 2.37 0.02 . 2 . . . . 13 GLU HG2 . 15338 1 137 . 1 1 13 13 GLU HG3 H 1 2.47 0.02 . 2 . . . . 13 GLU HG3 . 15338 1 138 . 1 1 13 13 GLU C C 13 175.7 0.2 . 1 . . . . 13 GLU C . 15338 1 139 . 1 1 13 13 GLU CA C 13 54.7 0.2 . 1 . . . . 13 GLU CA . 15338 1 140 . 1 1 13 13 GLU CB C 13 30.2 0.2 . 1 . . . . 13 GLU CB . 15338 1 141 . 1 1 13 13 GLU CG C 13 34.4 0.2 . 1 . . . . 13 GLU CG . 15338 1 142 . 1 1 13 13 GLU N N 15 120.3 0.2 . 1 . . . . 13 GLU N . 15338 1 143 . 1 1 14 14 ARG H H 1 9.01 0.02 . 1 . . . . 14 ARG H . 15338 1 144 . 1 1 14 14 ARG HA H 1 4.46 0.02 . 1 . . . . 14 ARG HA . 15338 1 145 . 1 1 14 14 ARG HB2 H 1 1.44 0.02 . 2 . . . . 14 ARG HB2 . 15338 1 146 . 1 1 14 14 ARG HB3 H 1 1.79 0.02 . 2 . . . . 14 ARG HB3 . 15338 1 147 . 1 1 14 14 ARG HD2 H 1 2.53 0.02 . 2 . . . . 14 ARG HD2 . 15338 1 148 . 1 1 14 14 ARG HD3 H 1 2.56 0.02 . 2 . . . . 14 ARG HD3 . 15338 1 149 . 1 1 14 14 ARG HG2 H 1 1.30 0.02 . 2 . . . . 14 ARG HG2 . 15338 1 150 . 1 1 14 14 ARG HG3 H 1 1.33 0.02 . 2 . . . . 14 ARG HG3 . 15338 1 151 . 1 1 14 14 ARG C C 13 174.9 0.2 . 1 . . . . 14 ARG C . 15338 1 152 . 1 1 14 14 ARG CA C 13 56.4 0.2 . 1 . . . . 14 ARG CA . 15338 1 153 . 1 1 14 14 ARG CB C 13 31.8 0.2 . 1 . . . . 14 ARG CB . 15338 1 154 . 1 1 14 14 ARG CD C 13 43.0 0.2 . 1 . . . . 14 ARG CD . 15338 1 155 . 1 1 14 14 ARG CG C 13 27.6 0.2 . 1 . . . . 14 ARG CG . 15338 1 156 . 1 1 14 14 ARG N N 15 126.5 0.2 . 1 . . . . 14 ARG N . 15338 1 157 . 1 1 15 15 ASN H H 1 8.67 0.02 . 1 . . . . 15 ASN H . 15338 1 158 . 1 1 15 15 ASN HA H 1 4.85 0.02 . 1 . . . . 15 ASN HA . 15338 1 159 . 1 1 15 15 ASN HB2 H 1 2.56 0.02 . 2 . . . . 15 ASN HB2 . 15338 1 160 . 1 1 15 15 ASN HB3 H 1 2.66 0.02 . 2 . . . . 15 ASN HB3 . 15338 1 161 . 1 1 15 15 ASN C C 13 174.9 0.2 . 1 . . . . 15 ASN C . 15338 1 162 . 1 1 15 15 ASN CA C 13 52.1 0.2 . 1 . . . . 15 ASN CA . 15338 1 163 . 1 1 15 15 ASN CB C 13 39.2 0.2 . 1 . . . . 15 ASN CB . 15338 1 164 . 1 1 15 15 ASN N N 15 125.1 0.2 . 1 . . . . 15 ASN N . 15338 1 165 . 1 1 16 16 GLY H H 1 8.88 0.02 . 1 . . . . 16 GLY H . 15338 1 166 . 1 1 16 16 GLY HA2 H 1 3.57 0.02 . 2 . . . . 16 GLY HA2 . 15338 1 167 . 1 1 16 16 GLY HA3 H 1 4.00 0.02 . 2 . . . . 16 GLY HA3 . 15338 1 168 . 1 1 16 16 GLY C C 13 173.7 0.2 . 1 . . . . 16 GLY C . 15338 1 169 . 1 1 16 16 GLY CA C 13 47.2 0.2 . 1 . . . . 16 GLY CA . 15338 1 170 . 1 1 16 16 GLY N N 15 114.4 0.2 . 1 . . . . 16 GLY N . 15338 1 171 . 1 1 17 17 ASP H H 1 8.60 0.02 . 1 . . . . 17 ASP H . 15338 1 172 . 1 1 17 17 ASP HA H 1 4.60 0.02 . 1 . . . . 17 ASP HA . 15338 1 173 . 1 1 17 17 ASP HB2 H 1 2.93 0.02 . 2 . . . . 17 ASP HB2 . 15338 1 174 . 1 1 17 17 ASP HB3 H 1 2.93 0.02 . 2 . . . . 17 ASP HB3 . 15338 1 175 . 1 1 17 17 ASP C C 13 174.8 0.2 . 1 . . . . 17 ASP C . 15338 1 176 . 1 1 17 17 ASP CA C 13 53.8 0.2 . 1 . . . . 17 ASP CA . 15338 1 177 . 1 1 17 17 ASP CB C 13 40.2 0.2 . 1 . . . . 17 ASP CB . 15338 1 178 . 1 1 17 17 ASP N N 15 126.4 0.2 . 1 . . . . 17 ASP N . 15338 1 179 . 1 1 18 18 THR H H 1 7.71 0.02 . 1 . . . . 18 THR H . 15338 1 180 . 1 1 18 18 THR HA H 1 5.12 0.02 . 1 . . . . 18 THR HA . 15338 1 181 . 1 1 18 18 THR HB H 1 4.15 0.02 . 1 . . . . 18 THR HB . 15338 1 182 . 1 1 18 18 THR HG21 H 1 1.18 0.02 . 1 . . . . 18 THR HG2 . 15338 1 183 . 1 1 18 18 THR HG22 H 1 1.18 0.02 . 1 . . . . 18 THR HG2 . 15338 1 184 . 1 1 18 18 THR HG23 H 1 1.18 0.02 . 1 . . . . 18 THR HG2 . 15338 1 185 . 1 1 18 18 THR C C 13 171.9 0.2 . 1 . . . . 18 THR C . 15338 1 186 . 1 1 18 18 THR CA C 13 60.4 0.2 . 1 . . . . 18 THR CA . 15338 1 187 . 1 1 18 18 THR CB C 13 72.3 0.2 . 1 . . . . 18 THR CB . 15338 1 188 . 1 1 18 18 THR CG2 C 13 21.4 0.2 . 1 . . . . 18 THR CG2 . 15338 1 189 . 1 1 18 18 THR N N 15 112.3 0.2 . 1 . . . . 18 THR N . 15338 1 190 . 1 1 19 19 ALA H H 1 9.09 0.02 . 1 . . . . 19 ALA H . 15338 1 191 . 1 1 19 19 ALA HA H 1 5.25 0.02 . 1 . . . . 19 ALA HA . 15338 1 192 . 1 1 19 19 ALA HB1 H 1 1.21 0.02 . 1 . . . . 19 ALA HB . 15338 1 193 . 1 1 19 19 ALA HB2 H 1 1.21 0.02 . 1 . . . . 19 ALA HB . 15338 1 194 . 1 1 19 19 ALA HB3 H 1 1.21 0.02 . 1 . . . . 19 ALA HB . 15338 1 195 . 1 1 19 19 ALA C C 13 175.0 0.2 . 1 . . . . 19 ALA C . 15338 1 196 . 1 1 19 19 ALA CA C 13 50.3 0.2 . 1 . . . . 19 ALA CA . 15338 1 197 . 1 1 19 19 ALA CB C 13 23.9 0.2 . 1 . . . . 19 ALA CB . 15338 1 198 . 1 1 19 19 ALA N N 15 123.3 0.2 . 1 . . . . 19 ALA N . 15338 1 199 . 1 1 20 20 HIS H H 1 9.13 0.02 . 1 . . . . 20 HIS H . 15338 1 200 . 1 1 20 20 HIS HA H 1 5.55 0.02 . 1 . . . . 20 HIS HA . 15338 1 201 . 1 1 20 20 HIS HB2 H 1 3.15 0.02 . 2 . . . . 20 HIS HB2 . 15338 1 202 . 1 1 20 20 HIS HB3 H 1 3.15 0.02 . 2 . . . . 20 HIS HB3 . 15338 1 203 . 1 1 20 20 HIS HD2 H 1 7.09 0.02 . 1 . . . . 20 HIS HD2 . 15338 1 204 . 1 1 20 20 HIS HE1 H 1 8.48 0.02 . 1 . . . . 20 HIS HE1 . 15338 1 205 . 1 1 20 20 HIS C C 13 173.1 0.2 . 1 . . . . 20 HIS C . 15338 1 206 . 1 1 20 20 HIS CA C 13 54.7 0.2 . 1 . . . . 20 HIS CA . 15338 1 207 . 1 1 20 20 HIS CB C 13 31.9 0.2 . 1 . . . . 20 HIS CB . 15338 1 208 . 1 1 20 20 HIS CD2 C 13 119.8 0.2 . 1 . . . . 20 HIS CD2 . 15338 1 209 . 1 1 20 20 HIS CE1 C 13 135.8 0.2 . 1 . . . . 20 HIS CE1 . 15338 1 210 . 1 1 20 20 HIS N N 15 120.0 0.2 . 1 . . . . 20 HIS N . 15338 1 211 . 1 1 21 21 CYS H H 1 8.91 0.02 . 1 . . . . 21 CYS H . 15338 1 212 . 1 1 21 21 CYS HA H 1 4.70 0.02 . 1 . . . . 21 CYS HA . 15338 1 213 . 1 1 21 21 CYS HB2 H 1 2.85 0.02 . 2 . . . . 21 CYS HB2 . 15338 1 214 . 1 1 21 21 CYS HB3 H 1 2.85 0.02 . 2 . . . . 21 CYS HB3 . 15338 1 215 . 1 1 21 21 CYS C C 13 176.4 0.2 . 1 . . . . 21 CYS C . 15338 1 216 . 1 1 21 21 CYS CA C 13 57.9 0.2 . 1 . . . . 21 CYS CA . 15338 1 217 . 1 1 21 21 CYS CB C 13 31.7 0.2 . 1 . . . . 21 CYS CB . 15338 1 218 . 1 1 21 21 CYS N N 15 129.2 0.2 . 1 . . . . 21 CYS N . 15338 1 219 . 1 1 22 22 GLU H H 1 9.03 0.02 . 1 . . . . 22 GLU H . 15338 1 220 . 1 1 22 22 GLU HA H 1 4.13 0.02 . 1 . . . . 22 GLU HA . 15338 1 221 . 1 1 22 22 GLU HB2 H 1 2.16 0.02 . 2 . . . . 22 GLU HB2 . 15338 1 222 . 1 1 22 22 GLU HB3 H 1 2.16 0.02 . 2 . . . . 22 GLU HB3 . 15338 1 223 . 1 1 22 22 GLU HG2 H 1 2.47 0.02 . 2 . . . . 22 GLU HG2 . 15338 1 224 . 1 1 22 22 GLU HG3 H 1 2.47 0.02 . 2 . . . . 22 GLU HG3 . 15338 1 225 . 1 1 22 22 GLU C C 13 177.4 0.2 . 1 . . . . 22 GLU C . 15338 1 226 . 1 1 22 22 GLU CA C 13 58.2 0.2 . 1 . . . . 22 GLU CA . 15338 1 227 . 1 1 22 22 GLU CB C 13 29.5 0.2 . 1 . . . . 22 GLU CB . 15338 1 228 . 1 1 22 22 GLU CG C 13 34.6 0.2 . 1 . . . . 22 GLU CG . 15338 1 229 . 1 1 22 22 GLU N N 15 128.8 0.2 . 1 . . . . 22 GLU N . 15338 1 230 . 1 1 23 23 THR H H 1 8.36 0.02 . 1 . . . . 23 THR H . 15338 1 231 . 1 1 23 23 THR HA H 1 3.92 0.02 . 1 . . . . 23 THR HA . 15338 1 232 . 1 1 23 23 THR HB H 1 4.49 0.02 . 1 . . . . 23 THR HB . 15338 1 233 . 1 1 23 23 THR HG21 H 1 1.10 0.02 . 1 . . . . 23 THR HG2 . 15338 1 234 . 1 1 23 23 THR HG22 H 1 1.10 0.02 . 1 . . . . 23 THR HG2 . 15338 1 235 . 1 1 23 23 THR HG23 H 1 1.10 0.02 . 1 . . . . 23 THR HG2 . 15338 1 236 . 1 1 23 23 THR C C 13 176.5 0.2 . 1 . . . . 23 THR C . 15338 1 237 . 1 1 23 23 THR CA C 13 66.8 0.2 . 1 . . . . 23 THR CA . 15338 1 238 . 1 1 23 23 THR CB C 13 69.1 0.2 . 1 . . . . 23 THR CB . 15338 1 239 . 1 1 23 23 THR CG2 C 13 21.7 0.2 . 1 . . . . 23 THR CG2 . 15338 1 240 . 1 1 23 23 THR N N 15 119.8 0.2 . 1 . . . . 23 THR N . 15338 1 241 . 1 1 24 24 CYS H H 1 9.57 0.02 . 1 . . . . 24 CYS H . 15338 1 242 . 1 1 24 24 CYS HA H 1 3.88 0.02 . 1 . . . . 24 CYS HA . 15338 1 243 . 1 1 24 24 CYS HB2 H 1 2.62 0.02 . 2 . . . . 24 CYS HB2 . 15338 1 244 . 1 1 24 24 CYS HB3 H 1 2.88 0.02 . 2 . . . . 24 CYS HB3 . 15338 1 245 . 1 1 24 24 CYS C C 13 174.9 0.2 . 1 . . . . 24 CYS C . 15338 1 246 . 1 1 24 24 CYS CA C 13 62.0 0.2 . 1 . . . . 24 CYS CA . 15338 1 247 . 1 1 24 24 CYS CB C 13 30.3 0.2 . 1 . . . . 24 CYS CB . 15338 1 248 . 1 1 24 24 CYS N N 15 123.6 0.2 . 1 . . . . 24 CYS N . 15338 1 249 . 1 1 25 25 ALA H H 1 7.72 0.02 . 1 . . . . 25 ALA H . 15338 1 250 . 1 1 25 25 ALA HA H 1 3.82 0.02 . 1 . . . . 25 ALA HA . 15338 1 251 . 1 1 25 25 ALA HB1 H 1 1.38 0.02 . 1 . . . . 25 ALA HB . 15338 1 252 . 1 1 25 25 ALA HB2 H 1 1.38 0.02 . 1 . . . . 25 ALA HB . 15338 1 253 . 1 1 25 25 ALA HB3 H 1 1.38 0.02 . 1 . . . . 25 ALA HB . 15338 1 254 . 1 1 25 25 ALA C C 13 175.4 0.2 . 1 . . . . 25 ALA C . 15338 1 255 . 1 1 25 25 ALA CA C 13 52.5 0.2 . 1 . . . . 25 ALA CA . 15338 1 256 . 1 1 25 25 ALA CB C 13 16.0 0.2 . 1 . . . . 25 ALA CB . 15338 1 257 . 1 1 25 25 ALA N N 15 121.4 0.2 . 1 . . . . 25 ALA N . 15338 1 258 . 1 1 26 26 LYS H H 1 6.91 0.02 . 1 . . . . 26 LYS H . 15338 1 259 . 1 1 26 26 LYS HA H 1 4.45 0.02 . 1 . . . . 26 LYS HA . 15338 1 260 . 1 1 26 26 LYS HB2 H 1 1.18 0.02 . 2 . . . . 26 LYS HB2 . 15338 1 261 . 1 1 26 26 LYS HB3 H 1 1.18 0.02 . 2 . . . . 26 LYS HB3 . 15338 1 262 . 1 1 26 26 LYS HD2 H 1 1.48 0.02 . 2 . . . . 26 LYS HD2 . 15338 1 263 . 1 1 26 26 LYS HD3 H 1 1.59 0.02 . 2 . . . . 26 LYS HD3 . 15338 1 264 . 1 1 26 26 LYS HE2 H 1 2.81 0.02 . 2 . . . . 26 LYS HE2 . 15338 1 265 . 1 1 26 26 LYS HE3 H 1 2.81 0.02 . 2 . . . . 26 LYS HE3 . 15338 1 266 . 1 1 26 26 LYS HG2 H 1 0.96 0.02 . 2 . . . . 26 LYS HG2 . 15338 1 267 . 1 1 26 26 LYS HG3 H 1 1.08 0.02 . 2 . . . . 26 LYS HG3 . 15338 1 268 . 1 1 26 26 LYS CA C 13 54.6 0.2 . 1 . . . . 26 LYS CA . 15338 1 269 . 1 1 26 26 LYS CB C 13 37.9 0.2 . 1 . . . . 26 LYS CB . 15338 1 270 . 1 1 26 26 LYS CD C 13 28.7 0.2 . 1 . . . . 26 LYS CD . 15338 1 271 . 1 1 26 26 LYS CE C 13 41.9 0.2 . 1 . . . . 26 LYS CE . 15338 1 272 . 1 1 26 26 LYS CG C 13 24.4 0.2 . 1 . . . . 26 LYS CG . 15338 1 273 . 1 1 26 26 LYS N N 15 116.1 0.2 . 1 . . . . 26 LYS N . 15338 1 274 . 1 1 27 27 ASP HA H 1 5.61 0.02 . 1 . . . . 27 ASP HA . 15338 1 275 . 1 1 27 27 ASP HB2 H 1 2.39 0.02 . 2 . . . . 27 ASP HB2 . 15338 1 276 . 1 1 27 27 ASP HB3 H 1 2.47 0.02 . 2 . . . . 27 ASP HB3 . 15338 1 277 . 1 1 27 27 ASP C C 13 174.4 0.2 . 1 . . . . 27 ASP C . 15338 1 278 . 1 1 27 27 ASP CA C 13 53.0 0.2 . 1 . . . . 27 ASP CA . 15338 1 279 . 1 1 27 27 ASP CB C 13 44.2 0.2 . 1 . . . . 27 ASP CB . 15338 1 280 . 1 1 28 28 PHE H H 1 9.20 0.02 . 1 . . . . 28 PHE H . 15338 1 281 . 1 1 28 28 PHE HA H 1 4.89 0.02 . 1 . . . . 28 PHE HA . 15338 1 282 . 1 1 28 28 PHE HB2 H 1 2.47 0.02 . 2 . . . . 28 PHE HB2 . 15338 1 283 . 1 1 28 28 PHE HB3 H 1 3.18 0.02 . 2 . . . . 28 PHE HB3 . 15338 1 284 . 1 1 28 28 PHE HD1 H 1 7.07 0.02 . 3 . . . . 28 PHE HD1 . 15338 1 285 . 1 1 28 28 PHE HD2 H 1 7.07 0.02 . 3 . . . . 28 PHE HD2 . 15338 1 286 . 1 1 28 28 PHE HE1 H 1 7.07 0.02 . 3 . . . . 28 PHE HE1 . 15338 1 287 . 1 1 28 28 PHE HE2 H 1 7.07 0.02 . 3 . . . . 28 PHE HE2 . 15338 1 288 . 1 1 28 28 PHE HZ H 1 7.29 0.02 . 1 . . . . 28 PHE HZ . 15338 1 289 . 1 1 28 28 PHE C C 13 175.5 0.2 . 1 . . . . 28 PHE C . 15338 1 290 . 1 1 28 28 PHE CA C 13 56.8 0.2 . 1 . . . . 28 PHE CA . 15338 1 291 . 1 1 28 28 PHE CB C 13 42.9 0.2 . 1 . . . . 28 PHE CB . 15338 1 292 . 1 1 28 28 PHE CD1 C 13 131.9 0.02 . 3 . . . . 28 PHE CD1 . 15338 1 293 . 1 1 28 28 PHE CD2 C 13 131.9 0.02 . 3 . . . . 28 PHE CD2 . 15338 1 294 . 1 1 28 28 PHE CE1 C 13 131.9 0.02 . 3 . . . . 28 PHE CE1 . 15338 1 295 . 1 1 28 28 PHE CE2 C 13 131.9 0.02 . 3 . . . . 28 PHE CE2 . 15338 1 296 . 1 1 28 28 PHE CZ C 13 131.3 0.2 . 1 . . . . 28 PHE CZ . 15338 1 297 . 1 1 28 28 PHE N N 15 118.1 0.2 . 1 . . . . 28 PHE N . 15338 1 298 . 1 1 29 29 SER H H 1 9.07 0.02 . 1 . . . . 29 SER H . 15338 1 299 . 1 1 29 29 SER HA H 1 4.75 0.02 . 1 . . . . 29 SER HA . 15338 1 300 . 1 1 29 29 SER HB2 H 1 3.93 0.02 . 2 . . . . 29 SER HB2 . 15338 1 301 . 1 1 29 29 SER HB3 H 1 3.93 0.02 . 2 . . . . 29 SER HB3 . 15338 1 302 . 1 1 29 29 SER C C 13 173.4 0.2 . 1 . . . . 29 SER C . 15338 1 303 . 1 1 29 29 SER CA C 13 58.4 0.2 . 1 . . . . 29 SER CA . 15338 1 304 . 1 1 29 29 SER CB C 13 64.1 0.2 . 1 . . . . 29 SER CB . 15338 1 305 . 1 1 29 29 SER N N 15 118.4 0.2 . 1 . . . . 29 SER N . 15338 1 306 . 1 1 30 30 LEU H H 1 8.18 0.02 . 1 . . . . 30 LEU H . 15338 1 307 . 1 1 30 30 LEU HA H 1 5.20 0.02 . 1 . . . . 30 LEU HA . 15338 1 308 . 1 1 30 30 LEU HB2 H 1 1.31 0.02 . 2 . . . . 30 LEU HB2 . 15338 1 309 . 1 1 30 30 LEU HB3 H 1 1.50 0.02 . 2 . . . . 30 LEU HB3 . 15338 1 310 . 1 1 30 30 LEU HD11 H 1 0.44 0.02 . 2 . . . . 30 LEU HD1 . 15338 1 311 . 1 1 30 30 LEU HD12 H 1 0.44 0.02 . 2 . . . . 30 LEU HD1 . 15338 1 312 . 1 1 30 30 LEU HD13 H 1 0.44 0.02 . 2 . . . . 30 LEU HD1 . 15338 1 313 . 1 1 30 30 LEU HD21 H 1 0.54 0.02 . 2 . . . . 30 LEU HD2 . 15338 1 314 . 1 1 30 30 LEU HD22 H 1 0.54 0.02 . 2 . . . . 30 LEU HD2 . 15338 1 315 . 1 1 30 30 LEU HD23 H 1 0.54 0.02 . 2 . . . . 30 LEU HD2 . 15338 1 316 . 1 1 30 30 LEU HG H 1 1.35 0.02 . 1 . . . . 30 LEU HG . 15338 1 317 . 1 1 30 30 LEU CA C 13 53.1 0.2 . 1 . . . . 30 LEU CA . 15338 1 318 . 1 1 30 30 LEU CB C 13 44.8 0.2 . 1 . . . . 30 LEU CB . 15338 1 319 . 1 1 30 30 LEU CD1 C 13 25.7 0.02 . 2 . . . . 30 LEU CD1 . 15338 1 320 . 1 1 30 30 LEU CD2 C 13 23.7 0.02 . 2 . . . . 30 LEU CD2 . 15338 1 321 . 1 1 30 30 LEU CG C 13 26.8 0.2 . 1 . . . . 30 LEU CG . 15338 1 322 . 1 1 30 30 LEU N N 15 122.2 0.2 . 1 . . . . 30 LEU N . 15338 1 323 . 1 1 31 31 GLN HA H 1 4.68 0.02 . 1 . . . . 31 GLN HA . 15338 1 324 . 1 1 31 31 GLN HB2 H 1 1.83 0.02 . 2 . . . . 31 GLN HB2 . 15338 1 325 . 1 1 31 31 GLN HB3 H 1 1.94 0.02 . 2 . . . . 31 GLN HB3 . 15338 1 326 . 1 1 31 31 GLN HG2 H 1 2.10 0.02 . 2 . . . . 31 GLN HG2 . 15338 1 327 . 1 1 31 31 GLN HG3 H 1 2.23 0.02 . 2 . . . . 31 GLN HG3 . 15338 1 328 . 1 1 31 31 GLN C C 13 173.6 0.2 . 1 . . . . 31 GLN C . 15338 1 329 . 1 1 31 31 GLN CA C 13 54.2 0.2 . 1 . . . . 31 GLN CA . 15338 1 330 . 1 1 31 31 GLN CB C 13 31.8 0.2 . 1 . . . . 31 GLN CB . 15338 1 331 . 1 1 31 31 GLN CG C 13 34.2 0.2 . 1 . . . . 31 GLN CG . 15338 1 332 . 1 1 32 32 ALA H H 1 8.56 0.02 . 1 . . . . 32 ALA H . 15338 1 333 . 1 1 32 32 ALA HA H 1 3.99 0.02 . 1 . . . . 32 ALA HA . 15338 1 334 . 1 1 32 32 ALA HB1 H 1 0.95 0.02 . 1 . . . . 32 ALA HB . 15338 1 335 . 1 1 32 32 ALA HB2 H 1 0.95 0.02 . 1 . . . . 32 ALA HB . 15338 1 336 . 1 1 32 32 ALA HB3 H 1 0.95 0.02 . 1 . . . . 32 ALA HB . 15338 1 337 . 1 1 32 32 ALA C C 13 175.6 0.2 . 1 . . . . 32 ALA C . 15338 1 338 . 1 1 32 32 ALA CA C 13 50.9 0.2 . 1 . . . . 32 ALA CA . 15338 1 339 . 1 1 32 32 ALA CB C 13 20.3 0.2 . 1 . . . . 32 ALA CB . 15338 1 340 . 1 1 32 32 ALA N N 15 128.1 0.2 . 1 . . . . 32 ALA N . 15338 1 341 . 1 1 33 33 LEU H H 1 8.74 0.02 . 1 . . . . 33 LEU H . 15338 1 342 . 1 1 33 33 LEU HA H 1 4.56 0.02 . 1 . . . . 33 LEU HA . 15338 1 343 . 1 1 33 33 LEU HB2 H 1 0.81 0.02 . 2 . . . . 33 LEU HB2 . 15338 1 344 . 1 1 33 33 LEU HB3 H 1 1.65 0.02 . 2 . . . . 33 LEU HB3 . 15338 1 345 . 1 1 33 33 LEU HD11 H 1 0.70 0.02 . 2 . . . . 33 LEU HD1 . 15338 1 346 . 1 1 33 33 LEU HD12 H 1 0.70 0.02 . 2 . . . . 33 LEU HD1 . 15338 1 347 . 1 1 33 33 LEU HD13 H 1 0.70 0.02 . 2 . . . . 33 LEU HD1 . 15338 1 348 . 1 1 33 33 LEU HD21 H 1 0.53 0.02 . 2 . . . . 33 LEU HD2 . 15338 1 349 . 1 1 33 33 LEU HD22 H 1 0.53 0.02 . 2 . . . . 33 LEU HD2 . 15338 1 350 . 1 1 33 33 LEU HD23 H 1 0.53 0.02 . 2 . . . . 33 LEU HD2 . 15338 1 351 . 1 1 33 33 LEU HG H 1 1.45 0.02 . 1 . . . . 33 LEU HG . 15338 1 352 . 1 1 33 33 LEU C C 13 175.4 0.2 . 1 . . . . 33 LEU C . 15338 1 353 . 1 1 33 33 LEU CA C 13 52.7 0.2 . 1 . . . . 33 LEU CA . 15338 1 354 . 1 1 33 33 LEU CB C 13 44.2 0.2 . 1 . . . . 33 LEU CB . 15338 1 355 . 1 1 33 33 LEU CD1 C 13 25.7 0.02 . 2 . . . . 33 LEU CD1 . 15338 1 356 . 1 1 33 33 LEU CD2 C 13 21.4 0.02 . 2 . . . . 33 LEU CD2 . 15338 1 357 . 1 1 33 33 LEU CG C 13 25.9 0.2 . 1 . . . . 33 LEU CG . 15338 1 358 . 1 1 33 33 LEU N N 15 124.5 0.2 . 1 . . . . 33 LEU N . 15338 1 359 . 1 1 34 34 CYS H H 1 8.26 0.02 . 1 . . . . 34 CYS H . 15338 1 360 . 1 1 34 34 CYS HA H 1 4.27 0.02 . 1 . . . . 34 CYS HA . 15338 1 361 . 1 1 34 34 CYS HB2 H 1 2.81 0.02 . 2 . . . . 34 CYS HB2 . 15338 1 362 . 1 1 34 34 CYS HB3 H 1 3.23 0.02 . 2 . . . . 34 CYS HB3 . 15338 1 363 . 1 1 34 34 CYS CA C 13 56.9 0.2 . 1 . . . . 34 CYS CA . 15338 1 364 . 1 1 34 34 CYS CB C 13 31.4 0.2 . 1 . . . . 34 CYS CB . 15338 1 365 . 1 1 34 34 CYS N N 15 123.6 0.2 . 1 . . . . 34 CYS N . 15338 1 366 . 1 1 35 35 PRO HA H 1 4.29 0.02 . 1 . . . . 35 PRO HA . 15338 1 367 . 1 1 35 35 PRO HB2 H 1 1.87 0.02 . 2 . . . . 35 PRO HB2 . 15338 1 368 . 1 1 35 35 PRO HB3 H 1 2.33 0.02 . 2 . . . . 35 PRO HB3 . 15338 1 369 . 1 1 35 35 PRO HD2 H 1 3.37 0.02 . 2 . . . . 35 PRO HD2 . 15338 1 370 . 1 1 35 35 PRO HD3 H 1 4.37 0.02 . 2 . . . . 35 PRO HD3 . 15338 1 371 . 1 1 35 35 PRO HG2 H 1 1.74 0.02 . 2 . . . . 35 PRO HG2 . 15338 1 372 . 1 1 35 35 PRO HG3 H 1 1.81 0.02 . 2 . . . . 35 PRO HG3 . 15338 1 373 . 1 1 35 35 PRO C C 13 176.1 0.2 . 1 . . . . 35 PRO C . 15338 1 374 . 1 1 35 35 PRO CA C 13 63.7 0.2 . 1 . . . . 35 PRO CA . 15338 1 375 . 1 1 35 35 PRO CB C 13 31.6 0.2 . 1 . . . . 35 PRO CB . 15338 1 376 . 1 1 35 35 PRO CD C 13 51.3 0.2 . 1 . . . . 35 PRO CD . 15338 1 377 . 1 1 35 35 PRO CG C 13 26.6 0.2 . 1 . . . . 35 PRO CG . 15338 1 378 . 1 1 36 36 ASP H H 1 8.98 0.02 . 1 . . . . 36 ASP H . 15338 1 379 . 1 1 36 36 ASP HA H 1 4.60 0.02 . 1 . . . . 36 ASP HA . 15338 1 380 . 1 1 36 36 ASP HB2 H 1 1.15 0.02 . 2 . . . . 36 ASP HB2 . 15338 1 381 . 1 1 36 36 ASP HB3 H 1 1.74 0.02 . 2 . . . . 36 ASP HB3 . 15338 1 382 . 1 1 36 36 ASP C C 13 176.5 0.2 . 1 . . . . 36 ASP C . 15338 1 383 . 1 1 36 36 ASP CA C 13 56.4 0.2 . 1 . . . . 36 ASP CA . 15338 1 384 . 1 1 36 36 ASP CB C 13 40.1 0.2 . 1 . . . . 36 ASP CB . 15338 1 385 . 1 1 36 36 ASP N N 15 122.2 0.2 . 1 . . . . 36 ASP N . 15338 1 386 . 1 1 37 37 CYS H H 1 7.84 0.02 . 1 . . . . 37 CYS H . 15338 1 387 . 1 1 37 37 CYS HA H 1 5.00 0.02 . 1 . . . . 37 CYS HA . 15338 1 388 . 1 1 37 37 CYS HB2 H 1 2.99 0.02 . 2 . . . . 37 CYS HB2 . 15338 1 389 . 1 1 37 37 CYS HB3 H 1 3.32 0.02 . 2 . . . . 37 CYS HB3 . 15338 1 390 . 1 1 37 37 CYS C C 13 175.4 0.2 . 1 . . . . 37 CYS C . 15338 1 391 . 1 1 37 37 CYS CA C 13 58.4 0.2 . 1 . . . . 37 CYS CA . 15338 1 392 . 1 1 37 37 CYS CB C 13 32.3 0.2 . 1 . . . . 37 CYS CB . 15338 1 393 . 1 1 37 37 CYS N N 15 116.0 0.2 . 1 . . . . 37 CYS N . 15338 1 394 . 1 1 38 38 ARG H H 1 7.88 0.02 . 1 . . . . 38 ARG H . 15338 1 395 . 1 1 38 38 ARG HA H 1 4.05 0.02 . 1 . . . . 38 ARG HA . 15338 1 396 . 1 1 38 38 ARG HB2 H 1 2.03 0.02 . 2 . . . . 38 ARG HB2 . 15338 1 397 . 1 1 38 38 ARG HB3 H 1 2.03 0.02 . 2 . . . . 38 ARG HB3 . 15338 1 398 . 1 1 38 38 ARG HD2 H 1 3.07 0.02 . 2 . . . . 38 ARG HD2 . 15338 1 399 . 1 1 38 38 ARG HD3 H 1 3.07 0.02 . 2 . . . . 38 ARG HD3 . 15338 1 400 . 1 1 38 38 ARG HG2 H 1 1.43 0.02 . 2 . . . . 38 ARG HG2 . 15338 1 401 . 1 1 38 38 ARG HG3 H 1 1.52 0.02 . 2 . . . . 38 ARG HG3 . 15338 1 402 . 1 1 38 38 ARG C C 13 173.7 0.2 . 1 . . . . 38 ARG C . 15338 1 403 . 1 1 38 38 ARG CA C 13 58.1 0.2 . 1 . . . . 38 ARG CA . 15338 1 404 . 1 1 38 38 ARG CB C 13 27.4 0.2 . 1 . . . . 38 ARG CB . 15338 1 405 . 1 1 38 38 ARG CD C 13 42.8 0.2 . 1 . . . . 38 ARG CD . 15338 1 406 . 1 1 38 38 ARG CG C 13 27.7 0.2 . 1 . . . . 38 ARG CG . 15338 1 407 . 1 1 38 38 ARG N N 15 117.7 0.2 . 1 . . . . 38 ARG N . 15338 1 408 . 1 1 39 39 GLN H H 1 7.72 0.02 . 1 . . . . 39 GLN H . 15338 1 409 . 1 1 39 39 GLN HA H 1 4.71 0.02 . 1 . . . . 39 GLN HA . 15338 1 410 . 1 1 39 39 GLN HB2 H 1 2.14 0.02 . 2 . . . . 39 GLN HB2 . 15338 1 411 . 1 1 39 39 GLN HB3 H 1 2.14 0.02 . 2 . . . . 39 GLN HB3 . 15338 1 412 . 1 1 39 39 GLN HG2 H 1 2.44 0.02 . 2 . . . . 39 GLN HG2 . 15338 1 413 . 1 1 39 39 GLN HG3 H 1 2.44 0.02 . 2 . . . . 39 GLN HG3 . 15338 1 414 . 1 1 39 39 GLN CA C 13 53.9 0.2 . 1 . . . . 39 GLN CA . 15338 1 415 . 1 1 39 39 GLN CB C 13 28.1 0.2 . 1 . . . . 39 GLN CB . 15338 1 416 . 1 1 39 39 GLN CG C 13 34.0 0.2 . 1 . . . . 39 GLN CG . 15338 1 417 . 1 1 39 39 GLN N N 15 117.5 0.2 . 1 . . . . 39 GLN N . 15338 1 418 . 1 1 40 40 PRO HA H 1 4.57 0.02 . 1 . . . . 40 PRO HA . 15338 1 419 . 1 1 40 40 PRO HB2 H 1 1.93 0.02 . 2 . . . . 40 PRO HB2 . 15338 1 420 . 1 1 40 40 PRO HB3 H 1 2.30 0.02 . 2 . . . . 40 PRO HB3 . 15338 1 421 . 1 1 40 40 PRO HD2 H 1 3.64 0.02 . 2 . . . . 40 PRO HD2 . 15338 1 422 . 1 1 40 40 PRO HD3 H 1 3.85 0.02 . 2 . . . . 40 PRO HD3 . 15338 1 423 . 1 1 40 40 PRO HG2 H 1 1.78 0.02 . 2 . . . . 40 PRO HG2 . 15338 1 424 . 1 1 40 40 PRO HG3 H 1 2.16 0.02 . 2 . . . . 40 PRO HG3 . 15338 1 425 . 1 1 40 40 PRO C C 13 176.6 0.2 . 1 . . . . 40 PRO C . 15338 1 426 . 1 1 40 40 PRO CA C 13 63.7 0.2 . 1 . . . . 40 PRO CA . 15338 1 427 . 1 1 40 40 PRO CB C 13 31.9 0.2 . 1 . . . . 40 PRO CB . 15338 1 428 . 1 1 40 40 PRO CD C 13 50.8 0.2 . 1 . . . . 40 PRO CD . 15338 1 429 . 1 1 40 40 PRO CG C 13 27.8 0.2 . 1 . . . . 40 PRO CG . 15338 1 430 . 1 1 41 41 LEU H H 1 8.17 0.02 . 1 . . . . 41 LEU H . 15338 1 431 . 1 1 41 41 LEU HA H 1 4.46 0.02 . 1 . . . . 41 LEU HA . 15338 1 432 . 1 1 41 41 LEU HB2 H 1 1.46 0.02 . 2 . . . . 41 LEU HB2 . 15338 1 433 . 1 1 41 41 LEU HB3 H 1 1.46 0.02 . 2 . . . . 41 LEU HB3 . 15338 1 434 . 1 1 41 41 LEU HD11 H 1 0.50 0.02 . 2 . . . . 41 LEU HD1 . 15338 1 435 . 1 1 41 41 LEU HD12 H 1 0.50 0.02 . 2 . . . . 41 LEU HD1 . 15338 1 436 . 1 1 41 41 LEU HD13 H 1 0.50 0.02 . 2 . . . . 41 LEU HD1 . 15338 1 437 . 1 1 41 41 LEU HD21 H 1 0.80 0.02 . 2 . . . . 41 LEU HD2 . 15338 1 438 . 1 1 41 41 LEU HD22 H 1 0.80 0.02 . 2 . . . . 41 LEU HD2 . 15338 1 439 . 1 1 41 41 LEU HD23 H 1 0.80 0.02 . 2 . . . . 41 LEU HD2 . 15338 1 440 . 1 1 41 41 LEU HG H 1 1.59 0.02 . 1 . . . . 41 LEU HG . 15338 1 441 . 1 1 41 41 LEU C C 13 177.2 0.2 . 1 . . . . 41 LEU C . 15338 1 442 . 1 1 41 41 LEU CA C 13 54.0 0.2 . 1 . . . . 41 LEU CA . 15338 1 443 . 1 1 41 41 LEU CB C 13 43.2 0.2 . 1 . . . . 41 LEU CB . 15338 1 444 . 1 1 41 41 LEU CD1 C 13 27.9 0.02 . 2 . . . . 41 LEU CD1 . 15338 1 445 . 1 1 41 41 LEU CD2 C 13 25.2 0.02 . 2 . . . . 41 LEU CD2 . 15338 1 446 . 1 1 41 41 LEU CG C 13 27.9 0.2 . 1 . . . . 41 LEU CG . 15338 1 447 . 1 1 41 41 LEU N N 15 124.1 0.2 . 1 . . . . 41 LEU N . 15338 1 448 . 1 1 42 42 GLN H H 1 9.24 0.02 . 1 . . . . 42 GLN H . 15338 1 449 . 1 1 42 42 GLN HA H 1 4.49 0.02 . 1 . . . . 42 GLN HA . 15338 1 450 . 1 1 42 42 GLN HB2 H 1 2.13 0.02 . 2 . . . . 42 GLN HB2 . 15338 1 451 . 1 1 42 42 GLN HB3 H 1 2.35 0.02 . 2 . . . . 42 GLN HB3 . 15338 1 452 . 1 1 42 42 GLN HG2 H 1 2.26 0.02 . 2 . . . . 42 GLN HG2 . 15338 1 453 . 1 1 42 42 GLN HG3 H 1 2.47 0.02 . 2 . . . . 42 GLN HG3 . 15338 1 454 . 1 1 42 42 GLN C C 13 175.0 0.2 . 1 . . . . 42 GLN C . 15338 1 455 . 1 1 42 42 GLN CA C 13 55.3 0.2 . 1 . . . . 42 GLN CA . 15338 1 456 . 1 1 42 42 GLN CB C 13 29.6 0.2 . 1 . . . . 42 GLN CB . 15338 1 457 . 1 1 42 42 GLN CG C 13 33.7 0.2 . 1 . . . . 42 GLN CG . 15338 1 458 . 1 1 42 42 GLN N N 15 122.1 0.2 . 1 . . . . 42 GLN N . 15338 1 459 . 1 1 43 43 VAL H H 1 8.60 0.02 . 1 . . . . 43 VAL H . 15338 1 460 . 1 1 43 43 VAL HA H 1 4.26 0.02 . 1 . . . . 43 VAL HA . 15338 1 461 . 1 1 43 43 VAL HB H 1 1.95 0.02 . 1 . . . . 43 VAL HB . 15338 1 462 . 1 1 43 43 VAL HG11 H 1 0.67 0.02 . 2 . . . . 43 VAL HG1 . 15338 1 463 . 1 1 43 43 VAL HG12 H 1 0.67 0.02 . 2 . . . . 43 VAL HG1 . 15338 1 464 . 1 1 43 43 VAL HG13 H 1 0.67 0.02 . 2 . . . . 43 VAL HG1 . 15338 1 465 . 1 1 43 43 VAL HG21 H 1 0.98 0.02 . 2 . . . . 43 VAL HG2 . 15338 1 466 . 1 1 43 43 VAL HG22 H 1 0.98 0.02 . 2 . . . . 43 VAL HG2 . 15338 1 467 . 1 1 43 43 VAL HG23 H 1 0.98 0.02 . 2 . . . . 43 VAL HG2 . 15338 1 468 . 1 1 43 43 VAL C C 13 175.5 0.2 . 1 . . . . 43 VAL C . 15338 1 469 . 1 1 43 43 VAL CA C 13 62.1 0.2 . 1 . . . . 43 VAL CA . 15338 1 470 . 1 1 43 43 VAL CB C 13 32.0 0.2 . 1 . . . . 43 VAL CB . 15338 1 471 . 1 1 43 43 VAL CG1 C 13 21.4 0.02 . 2 . . . . 43 VAL CG1 . 15338 1 472 . 1 1 43 43 VAL CG2 C 13 20.8 0.02 . 2 . . . . 43 VAL CG2 . 15338 1 473 . 1 1 43 43 VAL N N 15 126.4 0.2 . 1 . . . . 43 VAL N . 15338 1 474 . 1 1 44 44 LEU H H 1 8.94 0.02 . 1 . . . . 44 LEU H . 15338 1 475 . 1 1 44 44 LEU HA H 1 4.51 0.02 . 1 . . . . 44 LEU HA . 15338 1 476 . 1 1 44 44 LEU HB2 H 1 1.25 0.02 . 2 . . . . 44 LEU HB2 . 15338 1 477 . 1 1 44 44 LEU HB3 H 1 1.46 0.02 . 2 . . . . 44 LEU HB3 . 15338 1 478 . 1 1 44 44 LEU HD11 H 1 0.54 0.02 . 2 . . . . 44 LEU HD1 . 15338 1 479 . 1 1 44 44 LEU HD12 H 1 0.54 0.02 . 2 . . . . 44 LEU HD1 . 15338 1 480 . 1 1 44 44 LEU HD13 H 1 0.54 0.02 . 2 . . . . 44 LEU HD1 . 15338 1 481 . 1 1 44 44 LEU HD21 H 1 0.58 0.02 . 2 . . . . 44 LEU HD2 . 15338 1 482 . 1 1 44 44 LEU HD22 H 1 0.58 0.02 . 2 . . . . 44 LEU HD2 . 15338 1 483 . 1 1 44 44 LEU HD23 H 1 0.58 0.02 . 2 . . . . 44 LEU HD2 . 15338 1 484 . 1 1 44 44 LEU HG H 1 1.32 0.02 . 1 . . . . 44 LEU HG . 15338 1 485 . 1 1 44 44 LEU C C 13 175.5 0.2 . 1 . . . . 44 LEU C . 15338 1 486 . 1 1 44 44 LEU CA C 13 53.4 0.2 . 1 . . . . 44 LEU CA . 15338 1 487 . 1 1 44 44 LEU CB C 13 42.8 0.2 . 1 . . . . 44 LEU CB . 15338 1 488 . 1 1 44 44 LEU CD1 C 13 25.3 0.02 . 2 . . . . 44 LEU CD1 . 15338 1 489 . 1 1 44 44 LEU CD2 C 13 23.2 0.02 . 2 . . . . 44 LEU CD2 . 15338 1 490 . 1 1 44 44 LEU CG C 13 26.7 0.2 . 1 . . . . 44 LEU CG . 15338 1 491 . 1 1 44 44 LEU N N 15 130.2 0.2 . 1 . . . . 44 LEU N . 15338 1 492 . 1 1 45 45 LYS H H 1 8.52 0.02 . 1 . . . . 45 LYS H . 15338 1 493 . 1 1 45 45 LYS HA H 1 4.83 0.02 . 1 . . . . 45 LYS HA . 15338 1 494 . 1 1 45 45 LYS HB2 H 1 1.66 0.02 . 2 . . . . 45 LYS HB2 . 15338 1 495 . 1 1 45 45 LYS HB3 H 1 1.75 0.02 . 2 . . . . 45 LYS HB3 . 15338 1 496 . 1 1 45 45 LYS HD2 H 1 1.62 0.02 . 2 . . . . 45 LYS HD2 . 15338 1 497 . 1 1 45 45 LYS HD3 H 1 1.62 0.02 . 2 . . . . 45 LYS HD3 . 15338 1 498 . 1 1 45 45 LYS HE2 H 1 2.87 0.02 . 2 . . . . 45 LYS HE2 . 15338 1 499 . 1 1 45 45 LYS HE3 H 1 2.87 0.02 . 2 . . . . 45 LYS HE3 . 15338 1 500 . 1 1 45 45 LYS HG2 H 1 1.25 0.02 . 2 . . . . 45 LYS HG2 . 15338 1 501 . 1 1 45 45 LYS HG3 H 1 1.34 0.02 . 2 . . . . 45 LYS HG3 . 15338 1 502 . 1 1 45 45 LYS C C 13 175.6 0.2 . 1 . . . . 45 LYS C . 15338 1 503 . 1 1 45 45 LYS CA C 13 55.7 0.2 . 1 . . . . 45 LYS CA . 15338 1 504 . 1 1 45 45 LYS CB C 13 33.5 0.2 . 1 . . . . 45 LYS CB . 15338 1 505 . 1 1 45 45 LYS CD C 13 29.2 0.2 . 1 . . . . 45 LYS CD . 15338 1 506 . 1 1 45 45 LYS CE C 13 41.9 0.2 . 1 . . . . 45 LYS CE . 15338 1 507 . 1 1 45 45 LYS CG C 13 25.2 0.2 . 1 . . . . 45 LYS CG . 15338 1 508 . 1 1 45 45 LYS N N 15 123.7 0.2 . 1 . . . . 45 LYS N . 15338 1 509 . 1 1 46 46 ALA H H 1 8.22 0.02 . 1 . . . . 46 ALA H . 15338 1 510 . 1 1 46 46 ALA HA H 1 4.54 0.02 . 1 . . . . 46 ALA HA . 15338 1 511 . 1 1 46 46 ALA HB1 H 1 1.29 0.02 . 1 . . . . 46 ALA HB . 15338 1 512 . 1 1 46 46 ALA HB2 H 1 1.29 0.02 . 1 . . . . 46 ALA HB . 15338 1 513 . 1 1 46 46 ALA HB3 H 1 1.29 0.02 . 1 . . . . 46 ALA HB . 15338 1 514 . 1 1 46 46 ALA C C 13 176.9 0.2 . 1 . . . . 46 ALA C . 15338 1 515 . 1 1 46 46 ALA CA C 13 51.9 0.2 . 1 . . . . 46 ALA CA . 15338 1 516 . 1 1 46 46 ALA CB C 13 20.7 0.2 . 1 . . . . 46 ALA CB . 15338 1 517 . 1 1 46 46 ALA N N 15 126.4 0.2 . 1 . . . . 46 ALA N . 15338 1 518 . 1 1 47 47 CYS H H 1 9.20 0.02 . 1 . . . . 47 CYS H . 15338 1 519 . 1 1 47 47 CYS HA H 1 4.08 0.02 . 1 . . . . 47 CYS HA . 15338 1 520 . 1 1 47 47 CYS HB2 H 1 2.88 0.02 . 2 . . . . 47 CYS HB2 . 15338 1 521 . 1 1 47 47 CYS HB3 H 1 3.07 0.02 . 2 . . . . 47 CYS HB3 . 15338 1 522 . 1 1 47 47 CYS C C 13 175.1 0.2 . 1 . . . . 47 CYS C . 15338 1 523 . 1 1 47 47 CYS CA C 13 59.7 0.2 . 1 . . . . 47 CYS CA . 15338 1 524 . 1 1 47 47 CYS CB C 13 25.8 0.2 . 1 . . . . 47 CYS CB . 15338 1 525 . 1 1 47 47 CYS N N 15 120.4 0.2 . 1 . . . . 47 CYS N . 15338 1 526 . 1 1 48 48 GLY H H 1 8.62 0.02 . 1 . . . . 48 GLY H . 15338 1 527 . 1 1 48 48 GLY HA2 H 1 3.67 0.02 . 2 . . . . 48 GLY HA2 . 15338 1 528 . 1 1 48 48 GLY HA3 H 1 4.07 0.02 . 2 . . . . 48 GLY HA3 . 15338 1 529 . 1 1 48 48 GLY C C 13 173.1 0.2 . 1 . . . . 48 GLY C . 15338 1 530 . 1 1 48 48 GLY CA C 13 45.5 0.2 . 1 . . . . 48 GLY CA . 15338 1 531 . 1 1 48 48 GLY N N 15 109.0 0.2 . 1 . . . . 48 GLY N . 15338 1 532 . 1 1 49 49 ALA H H 1 7.82 0.02 . 1 . . . . 49 ALA H . 15338 1 533 . 1 1 49 49 ALA HA H 1 4.62 0.02 . 1 . . . . 49 ALA HA . 15338 1 534 . 1 1 49 49 ALA HB1 H 1 1.38 0.02 . 1 . . . . 49 ALA HB . 15338 1 535 . 1 1 49 49 ALA HB2 H 1 1.38 0.02 . 1 . . . . 49 ALA HB . 15338 1 536 . 1 1 49 49 ALA HB3 H 1 1.38 0.02 . 1 . . . . 49 ALA HB . 15338 1 537 . 1 1 49 49 ALA C C 13 176.0 0.2 . 1 . . . . 49 ALA C . 15338 1 538 . 1 1 49 49 ALA CA C 13 51.0 0.2 . 1 . . . . 49 ALA CA . 15338 1 539 . 1 1 49 49 ALA CB C 13 21.3 0.2 . 1 . . . . 49 ALA CB . 15338 1 540 . 1 1 49 49 ALA N N 15 124.0 0.2 . 1 . . . . 49 ALA N . 15338 1 541 . 1 1 50 50 VAL H H 1 8.10 0.02 . 1 . . . . 50 VAL H . 15338 1 542 . 1 1 50 50 VAL HA H 1 4.56 0.02 . 1 . . . . 50 VAL HA . 15338 1 543 . 1 1 50 50 VAL HB H 1 1.79 0.02 . 1 . . . . 50 VAL HB . 15338 1 544 . 1 1 50 50 VAL HG11 H 1 0.55 0.02 . 2 . . . . 50 VAL HG1 . 15338 1 545 . 1 1 50 50 VAL HG12 H 1 0.55 0.02 . 2 . . . . 50 VAL HG1 . 15338 1 546 . 1 1 50 50 VAL HG13 H 1 0.55 0.02 . 2 . . . . 50 VAL HG1 . 15338 1 547 . 1 1 50 50 VAL HG21 H 1 0.73 0.02 . 2 . . . . 50 VAL HG2 . 15338 1 548 . 1 1 50 50 VAL HG22 H 1 0.73 0.02 . 2 . . . . 50 VAL HG2 . 15338 1 549 . 1 1 50 50 VAL HG23 H 1 0.73 0.02 . 2 . . . . 50 VAL HG2 . 15338 1 550 . 1 1 50 50 VAL C C 13 174.3 0.2 . 1 . . . . 50 VAL C . 15338 1 551 . 1 1 50 50 VAL CA C 13 61.4 0.2 . 1 . . . . 50 VAL CA . 15338 1 552 . 1 1 50 50 VAL CB C 13 33.8 0.2 . 1 . . . . 50 VAL CB . 15338 1 553 . 1 1 50 50 VAL CG1 C 13 21.1 0.02 . 2 . . . . 50 VAL CG1 . 15338 1 554 . 1 1 50 50 VAL CG2 C 13 20.8 0.02 . 2 . . . . 50 VAL CG2 . 15338 1 555 . 1 1 50 50 VAL N N 15 119.6 0.2 . 1 . . . . 50 VAL N . 15338 1 556 . 1 1 51 51 ASP H H 1 8.64 0.02 . 1 . . . . 51 ASP H . 15338 1 557 . 1 1 51 51 ASP HA H 1 5.03 0.02 . 1 . . . . 51 ASP HA . 15338 1 558 . 1 1 51 51 ASP HB2 H 1 2.41 0.02 . 2 . . . . 51 ASP HB2 . 15338 1 559 . 1 1 51 51 ASP HB3 H 1 2.53 0.02 . 2 . . . . 51 ASP HB3 . 15338 1 560 . 1 1 51 51 ASP C C 13 173.0 0.2 . 1 . . . . 51 ASP C . 15338 1 561 . 1 1 51 51 ASP CA C 13 52.0 0.2 . 1 . . . . 51 ASP CA . 15338 1 562 . 1 1 51 51 ASP CB C 13 43.9 0.2 . 1 . . . . 51 ASP CB . 15338 1 563 . 1 1 51 51 ASP N N 15 124.9 0.2 . 1 . . . . 51 ASP N . 15338 1 564 . 1 1 52 52 TYR H H 1 8.95 0.02 . 1 . . . . 52 TYR H . 15338 1 565 . 1 1 52 52 TYR HA H 1 5.15 0.02 . 1 . . . . 52 TYR HA . 15338 1 566 . 1 1 52 52 TYR HB2 H 1 2.72 0.02 . 2 . . . . 52 TYR HB2 . 15338 1 567 . 1 1 52 52 TYR HB3 H 1 2.91 0.02 . 2 . . . . 52 TYR HB3 . 15338 1 568 . 1 1 52 52 TYR HD1 H 1 6.92 0.02 . 3 . . . . 52 TYR HD1 . 15338 1 569 . 1 1 52 52 TYR HD2 H 1 6.92 0.02 . 3 . . . . 52 TYR HD2 . 15338 1 570 . 1 1 52 52 TYR HE1 H 1 6.74 0.02 . 3 . . . . 52 TYR HE1 . 15338 1 571 . 1 1 52 52 TYR HE2 H 1 6.74 0.02 . 3 . . . . 52 TYR HE2 . 15338 1 572 . 1 1 52 52 TYR C C 13 174.5 0.2 . 1 . . . . 52 TYR C . 15338 1 573 . 1 1 52 52 TYR CA C 13 57.3 0.2 . 1 . . . . 52 TYR CA . 15338 1 574 . 1 1 52 52 TYR CB C 13 41.2 0.2 . 1 . . . . 52 TYR CB . 15338 1 575 . 1 1 52 52 TYR CD1 C 13 133.1 0.02 . 3 . . . . 52 TYR CD1 . 15338 1 576 . 1 1 52 52 TYR CD2 C 13 133.1 0.02 . 3 . . . . 52 TYR CD2 . 15338 1 577 . 1 1 52 52 TYR CE1 C 13 117.5 0.02 . 3 . . . . 52 TYR CE1 . 15338 1 578 . 1 1 52 52 TYR CE2 C 13 117.5 0.02 . 3 . . . . 52 TYR CE2 . 15338 1 579 . 1 1 52 52 TYR N N 15 118.5 0.2 . 1 . . . . 52 TYR N . 15338 1 580 . 1 1 53 53 PHE H H 1 9.25 0.02 . 1 . . . . 53 PHE H . 15338 1 581 . 1 1 53 53 PHE HA H 1 5.04 0.02 . 1 . . . . 53 PHE HA . 15338 1 582 . 1 1 53 53 PHE HB2 H 1 2.63 0.02 . 2 . . . . 53 PHE HB2 . 15338 1 583 . 1 1 53 53 PHE HB3 H 1 2.93 0.02 . 2 . . . . 53 PHE HB3 . 15338 1 584 . 1 1 53 53 PHE HD1 H 1 6.94 0.02 . 3 . . . . 53 PHE HD1 . 15338 1 585 . 1 1 53 53 PHE HD2 H 1 6.94 0.02 . 3 . . . . 53 PHE HD2 . 15338 1 586 . 1 1 53 53 PHE HE1 H 1 7.28 0.02 . 3 . . . . 53 PHE HE1 . 15338 1 587 . 1 1 53 53 PHE HE2 H 1 7.28 0.02 . 3 . . . . 53 PHE HE2 . 15338 1 588 . 1 1 53 53 PHE C C 13 173.2 0.2 . 1 . . . . 53 PHE C . 15338 1 589 . 1 1 53 53 PHE CA C 13 56.4 0.2 . 1 . . . . 53 PHE CA . 15338 1 590 . 1 1 53 53 PHE CB C 13 44.3 0.2 . 1 . . . . 53 PHE CB . 15338 1 591 . 1 1 53 53 PHE CD1 C 13 131.5 0.02 . 3 . . . . 53 PHE CD1 . 15338 1 592 . 1 1 53 53 PHE CD2 C 13 131.5 0.02 . 3 . . . . 53 PHE CD2 . 15338 1 593 . 1 1 53 53 PHE CE1 C 13 131.5 0.02 . 3 . . . . 53 PHE CE1 . 15338 1 594 . 1 1 53 53 PHE CE2 C 13 131.5 0.02 . 3 . . . . 53 PHE CE2 . 15338 1 595 . 1 1 53 53 PHE N N 15 123.1 0.2 . 1 . . . . 53 PHE N . 15338 1 596 . 1 1 54 54 CYS H H 1 9.16 0.02 . 1 . . . . 54 CYS H . 15338 1 597 . 1 1 54 54 CYS HA H 1 4.69 0.02 . 1 . . . . 54 CYS HA . 15338 1 598 . 1 1 54 54 CYS HB2 H 1 2.74 0.02 . 2 . . . . 54 CYS HB2 . 15338 1 599 . 1 1 54 54 CYS HB3 H 1 2.74 0.02 . 2 . . . . 54 CYS HB3 . 15338 1 600 . 1 1 54 54 CYS C C 13 175.7 0.2 . 1 . . . . 54 CYS C . 15338 1 601 . 1 1 54 54 CYS CA C 13 58.2 0.2 . 1 . . . . 54 CYS CA . 15338 1 602 . 1 1 54 54 CYS CB C 13 29.6 0.2 . 1 . . . . 54 CYS CB . 15338 1 603 . 1 1 54 54 CYS N N 15 130.8 0.2 . 1 . . . . 54 CYS N . 15338 1 604 . 1 1 55 55 GLN H H 1 9.26 0.02 . 1 . . . . 55 GLN H . 15338 1 605 . 1 1 55 55 GLN HA H 1 4.30 0.02 . 1 . . . . 55 GLN HA . 15338 1 606 . 1 1 55 55 GLN HB2 H 1 2.12 0.02 . 2 . . . . 55 GLN HB2 . 15338 1 607 . 1 1 55 55 GLN HB3 H 1 2.33 0.02 . 2 . . . . 55 GLN HB3 . 15338 1 608 . 1 1 55 55 GLN HG2 H 1 2.51 0.02 . 2 . . . . 55 GLN HG2 . 15338 1 609 . 1 1 55 55 GLN HG3 H 1 2.51 0.02 . 2 . . . . 55 GLN HG3 . 15338 1 610 . 1 1 55 55 GLN C C 13 174.4 0.2 . 1 . . . . 55 GLN C . 15338 1 611 . 1 1 55 55 GLN CA C 13 56.9 0.2 . 1 . . . . 55 GLN CA . 15338 1 612 . 1 1 55 55 GLN CB C 13 28.9 0.2 . 1 . . . . 55 GLN CB . 15338 1 613 . 1 1 55 55 GLN CG C 13 34.2 0.2 . 1 . . . . 55 GLN CG . 15338 1 614 . 1 1 55 55 GLN N N 15 129.0 0.2 . 1 . . . . 55 GLN N . 15338 1 615 . 1 1 56 56 ASN H H 1 9.10 0.02 . 1 . . . . 56 ASN H . 15338 1 616 . 1 1 56 56 ASN HA H 1 4.86 0.02 . 1 . . . . 56 ASN HA . 15338 1 617 . 1 1 56 56 ASN HB2 H 1 2.54 0.02 . 2 . . . . 56 ASN HB2 . 15338 1 618 . 1 1 56 56 ASN HB3 H 1 2.99 0.02 . 2 . . . . 56 ASN HB3 . 15338 1 619 . 1 1 56 56 ASN C C 13 174.1 0.2 . 1 . . . . 56 ASN C . 15338 1 620 . 1 1 56 56 ASN CA C 13 52.1 0.2 . 1 . . . . 56 ASN CA . 15338 1 621 . 1 1 56 56 ASN CB C 13 39.5 0.2 . 1 . . . . 56 ASN CB . 15338 1 622 . 1 1 56 56 ASN N N 15 122.3 0.2 . 1 . . . . 56 ASN N . 15338 1 623 . 1 1 57 57 GLY H H 1 7.18 0.02 . 1 . . . . 57 GLY H . 15338 1 624 . 1 1 57 57 GLY HA2 H 1 3.45 0.02 . 2 . . . . 57 GLY HA2 . 15338 1 625 . 1 1 57 57 GLY HA3 H 1 4.00 0.02 . 2 . . . . 57 GLY HA3 . 15338 1 626 . 1 1 57 57 GLY C C 13 175.8 0.2 . 1 . . . . 57 GLY C . 15338 1 627 . 1 1 57 57 GLY CA C 13 45.1 0.2 . 1 . . . . 57 GLY CA . 15338 1 628 . 1 1 57 57 GLY N N 15 104.2 0.2 . 1 . . . . 57 GLY N . 15338 1 629 . 1 1 58 58 HIS H H 1 7.38 0.02 . 1 . . . . 58 HIS H . 15338 1 630 . 1 1 58 58 HIS HA H 1 4.62 0.02 . 1 . . . . 58 HIS HA . 15338 1 631 . 1 1 58 58 HIS HB2 H 1 2.99 0.02 . 2 . . . . 58 HIS HB2 . 15338 1 632 . 1 1 58 58 HIS HB3 H 1 3.36 0.02 . 2 . . . . 58 HIS HB3 . 15338 1 633 . 1 1 58 58 HIS C C 13 174.1 0.2 . 1 . . . . 58 HIS C . 15338 1 634 . 1 1 58 58 HIS CA C 13 59.6 0.2 . 1 . . . . 58 HIS CA . 15338 1 635 . 1 1 58 58 HIS CB C 13 30.1 0.2 . 1 . . . . 58 HIS CB . 15338 1 636 . 1 1 58 58 HIS N N 15 116.0 0.2 . 1 . . . . 58 HIS N . 15338 1 637 . 1 1 59 59 GLY H H 1 7.61 0.02 . 1 . . . . 59 GLY H . 15338 1 638 . 1 1 59 59 GLY HA2 H 1 2.93 0.02 . 2 . . . . 59 GLY HA2 . 15338 1 639 . 1 1 59 59 GLY HA3 H 1 3.70 0.02 . 2 . . . . 59 GLY HA3 . 15338 1 640 . 1 1 59 59 GLY C C 13 173.1 0.2 . 1 . . . . 59 GLY C . 15338 1 641 . 1 1 59 59 GLY CA C 13 45.5 0.2 . 1 . . . . 59 GLY CA . 15338 1 642 . 1 1 59 59 GLY N N 15 108.0 0.2 . 1 . . . . 59 GLY N . 15338 1 643 . 1 1 60 60 LEU H H 1 8.45 0.02 . 1 . . . . 60 LEU H . 15338 1 644 . 1 1 60 60 LEU HA H 1 4.62 0.02 . 1 . . . . 60 LEU HA . 15338 1 645 . 1 1 60 60 LEU HB2 H 1 1.65 0.02 . 2 . . . . 60 LEU HB2 . 15338 1 646 . 1 1 60 60 LEU HB3 H 1 1.65 0.02 . 2 . . . . 60 LEU HB3 . 15338 1 647 . 1 1 60 60 LEU HD11 H 1 0.93 0.02 . 2 . . . . 60 LEU HD1 . 15338 1 648 . 1 1 60 60 LEU HD12 H 1 0.93 0.02 . 2 . . . . 60 LEU HD1 . 15338 1 649 . 1 1 60 60 LEU HD13 H 1 0.93 0.02 . 2 . . . . 60 LEU HD1 . 15338 1 650 . 1 1 60 60 LEU HD21 H 1 0.93 0.02 . 2 . . . . 60 LEU HD2 . 15338 1 651 . 1 1 60 60 LEU HD22 H 1 0.93 0.02 . 2 . . . . 60 LEU HD2 . 15338 1 652 . 1 1 60 60 LEU HD23 H 1 0.93 0.02 . 2 . . . . 60 LEU HD2 . 15338 1 653 . 1 1 60 60 LEU HG H 1 1.65 0.02 . 1 . . . . 60 LEU HG . 15338 1 654 . 1 1 60 60 LEU C C 13 176.8 0.2 . 1 . . . . 60 LEU C . 15338 1 655 . 1 1 60 60 LEU CA C 13 55.7 0.2 . 1 . . . . 60 LEU CA . 15338 1 656 . 1 1 60 60 LEU CB C 13 42.2 0.2 . 1 . . . . 60 LEU CB . 15338 1 657 . 1 1 60 60 LEU CD1 C 13 24.7 0.02 . 2 . . . . 60 LEU CD1 . 15338 1 658 . 1 1 60 60 LEU CD2 C 13 24.7 0.02 . 2 . . . . 60 LEU CD2 . 15338 1 659 . 1 1 60 60 LEU CG C 13 27.4 0.2 . 1 . . . . 60 LEU CG . 15338 1 660 . 1 1 60 60 LEU N N 15 124.3 0.2 . 1 . . . . 60 LEU N . 15338 1 661 . 1 1 61 61 ILE H H 1 8.74 0.02 . 1 . . . . 61 ILE H . 15338 1 662 . 1 1 61 61 ILE HA H 1 4.20 0.02 . 1 . . . . 61 ILE HA . 15338 1 663 . 1 1 61 61 ILE HB H 1 1.80 0.02 . 1 . . . . 61 ILE HB . 15338 1 664 . 1 1 61 61 ILE HD11 H 1 0.59 0.02 . 1 . . . . 61 ILE HD1 . 15338 1 665 . 1 1 61 61 ILE HD12 H 1 0.59 0.02 . 1 . . . . 61 ILE HD1 . 15338 1 666 . 1 1 61 61 ILE HD13 H 1 0.59 0.02 . 1 . . . . 61 ILE HD1 . 15338 1 667 . 1 1 61 61 ILE HG12 H 1 1.19 0.02 . 2 . . . . 61 ILE HG12 . 15338 1 668 . 1 1 61 61 ILE HG13 H 1 1.81 0.02 . 2 . . . . 61 ILE HG13 . 15338 1 669 . 1 1 61 61 ILE HG21 H 1 0.74 0.02 . 1 . . . . 61 ILE HG2 . 15338 1 670 . 1 1 61 61 ILE HG22 H 1 0.74 0.02 . 1 . . . . 61 ILE HG2 . 15338 1 671 . 1 1 61 61 ILE HG23 H 1 0.74 0.02 . 1 . . . . 61 ILE HG2 . 15338 1 672 . 1 1 61 61 ILE C C 13 175.5 0.2 . 1 . . . . 61 ILE C . 15338 1 673 . 1 1 61 61 ILE CA C 13 57.0 0.2 . 1 . . . . 61 ILE CA . 15338 1 674 . 1 1 61 61 ILE CB C 13 37.4 0.2 . 1 . . . . 61 ILE CB . 15338 1 675 . 1 1 61 61 ILE CD1 C 13 9.3 0.2 . 1 . . . . 61 ILE CD1 . 15338 1 676 . 1 1 61 61 ILE CG1 C 13 26.9 0.2 . 1 . . . . 61 ILE CG1 . 15338 1 677 . 1 1 61 61 ILE CG2 C 13 18.0 0.2 . 1 . . . . 61 ILE CG2 . 15338 1 678 . 1 1 61 61 ILE N N 15 128.5 0.2 . 1 . . . . 61 ILE N . 15338 1 679 . 1 1 62 62 SER H H 1 8.49 0.02 . 1 . . . . 62 SER H . 15338 1 680 . 1 1 62 62 SER HA H 1 4.38 0.02 . 1 . . . . 62 SER HA . 15338 1 681 . 1 1 62 62 SER HB2 H 1 3.79 0.02 . 2 . . . . 62 SER HB2 . 15338 1 682 . 1 1 62 62 SER HB3 H 1 4.08 0.02 . 2 . . . . 62 SER HB3 . 15338 1 683 . 1 1 62 62 SER C C 13 176.5 0.2 . 1 . . . . 62 SER C . 15338 1 684 . 1 1 62 62 SER CA C 13 58.3 0.2 . 1 . . . . 62 SER CA . 15338 1 685 . 1 1 62 62 SER CB C 13 63.5 0.2 . 1 . . . . 62 SER CB . 15338 1 686 . 1 1 62 62 SER N N 15 121.7 0.2 . 1 . . . . 62 SER N . 15338 1 687 . 1 1 63 63 LYS H H 1 9.04 0.02 . 1 . . . . 63 LYS H . 15338 1 688 . 1 1 63 63 LYS HA H 1 3.91 0.02 . 1 . . . . 63 LYS HA . 15338 1 689 . 1 1 63 63 LYS HB2 H 1 2.05 0.02 . 2 . . . . 63 LYS HB2 . 15338 1 690 . 1 1 63 63 LYS HB3 H 1 2.12 0.02 . 2 . . . . 63 LYS HB3 . 15338 1 691 . 1 1 63 63 LYS HD2 H 1 1.93 0.02 . 2 . . . . 63 LYS HD2 . 15338 1 692 . 1 1 63 63 LYS HD3 H 1 1.93 0.02 . 2 . . . . 63 LYS HD3 . 15338 1 693 . 1 1 63 63 LYS HE2 H 1 3.17 0.02 . 2 . . . . 63 LYS HE2 . 15338 1 694 . 1 1 63 63 LYS HE3 H 1 3.17 0.02 . 2 . . . . 63 LYS HE3 . 15338 1 695 . 1 1 63 63 LYS HG2 H 1 1.71 0.02 . 2 . . . . 63 LYS HG2 . 15338 1 696 . 1 1 63 63 LYS HG3 H 1 1.71 0.02 . 2 . . . . 63 LYS HG3 . 15338 1 697 . 1 1 63 63 LYS C C 13 178.2 0.2 . 1 . . . . 63 LYS C . 15338 1 698 . 1 1 63 63 LYS CA C 13 60.3 0.2 . 1 . . . . 63 LYS CA . 15338 1 699 . 1 1 63 63 LYS CB C 13 32.0 0.2 . 1 . . . . 63 LYS CB . 15338 1 700 . 1 1 63 63 LYS CD C 13 29.3 0.2 . 1 . . . . 63 LYS CD . 15338 1 701 . 1 1 63 63 LYS CE C 13 42.1 0.2 . 1 . . . . 63 LYS CE . 15338 1 702 . 1 1 63 63 LYS CG C 13 25.3 0.2 . 1 . . . . 63 LYS CG . 15338 1 703 . 1 1 63 63 LYS N N 15 126.0 0.2 . 1 . . . . 63 LYS N . 15338 1 704 . 1 1 64 64 LYS H H 1 8.09 0.02 . 1 . . . . 64 LYS H . 15338 1 705 . 1 1 64 64 LYS HA H 1 4.19 0.02 . 1 . . . . 64 LYS HA . 15338 1 706 . 1 1 64 64 LYS HB2 H 1 1.82 0.02 . 2 . . . . 64 LYS HB2 . 15338 1 707 . 1 1 64 64 LYS HB3 H 1 1.82 0.02 . 2 . . . . 64 LYS HB3 . 15338 1 708 . 1 1 64 64 LYS HD2 H 1 1.69 0.02 . 2 . . . . 64 LYS HD2 . 15338 1 709 . 1 1 64 64 LYS HD3 H 1 1.69 0.02 . 2 . . . . 64 LYS HD3 . 15338 1 710 . 1 1 64 64 LYS HE2 H 1 2.99 0.02 . 2 . . . . 64 LYS HE2 . 15338 1 711 . 1 1 64 64 LYS HE3 H 1 2.99 0.02 . 2 . . . . 64 LYS HE3 . 15338 1 712 . 1 1 64 64 LYS HG2 H 1 1.45 0.02 . 2 . . . . 64 LYS HG2 . 15338 1 713 . 1 1 64 64 LYS HG3 H 1 1.45 0.02 . 2 . . . . 64 LYS HG3 . 15338 1 714 . 1 1 64 64 LYS C C 13 177.0 0.2 . 1 . . . . 64 LYS C . 15338 1 715 . 1 1 64 64 LYS CA C 13 58.0 0.2 . 1 . . . . 64 LYS CA . 15338 1 716 . 1 1 64 64 LYS CB C 13 32.3 0.2 . 1 . . . . 64 LYS CB . 15338 1 717 . 1 1 64 64 LYS CD C 13 29.0 0.2 . 1 . . . . 64 LYS CD . 15338 1 718 . 1 1 64 64 LYS CE C 13 41.8 0.2 . 1 . . . . 64 LYS CE . 15338 1 719 . 1 1 64 64 LYS CG C 13 25.0 0.2 . 1 . . . . 64 LYS CG . 15338 1 720 . 1 1 64 64 LYS N N 15 115.4 0.2 . 1 . . . . 64 LYS N . 15338 1 721 . 1 1 65 65 ARG H H 1 7.96 0.02 . 1 . . . . 65 ARG H . 15338 1 722 . 1 1 65 65 ARG HA H 1 4.28 0.02 . 1 . . . . 65 ARG HA . 15338 1 723 . 1 1 65 65 ARG HB2 H 1 1.63 0.02 . 2 . . . . 65 ARG HB2 . 15338 1 724 . 1 1 65 65 ARG HB3 H 1 1.89 0.02 . 2 . . . . 65 ARG HB3 . 15338 1 725 . 1 1 65 65 ARG HD2 H 1 3.15 0.02 . 2 . . . . 65 ARG HD2 . 15338 1 726 . 1 1 65 65 ARG HD3 H 1 3.31 0.02 . 2 . . . . 65 ARG HD3 . 15338 1 727 . 1 1 65 65 ARG HG2 H 1 1.46 0.02 . 2 . . . . 65 ARG HG2 . 15338 1 728 . 1 1 65 65 ARG HG3 H 1 1.46 0.02 . 2 . . . . 65 ARG HG3 . 15338 1 729 . 1 1 65 65 ARG C C 13 176.0 0.2 . 1 . . . . 65 ARG C . 15338 1 730 . 1 1 65 65 ARG CA C 13 55.9 0.2 . 1 . . . . 65 ARG CA . 15338 1 731 . 1 1 65 65 ARG CB C 13 32.0 0.2 . 1 . . . . 65 ARG CB . 15338 1 732 . 1 1 65 65 ARG CD C 13 43.3 0.2 . 1 . . . . 65 ARG CD . 15338 1 733 . 1 1 65 65 ARG CG C 13 28.6 0.2 . 1 . . . . 65 ARG CG . 15338 1 734 . 1 1 65 65 ARG N N 15 116.6 0.2 . 1 . . . . 65 ARG N . 15338 1 735 . 1 1 66 66 VAL H H 1 6.81 0.02 . 1 . . . . 66 VAL H . 15338 1 736 . 1 1 66 66 VAL HA H 1 2.80 0.02 . 1 . . . . 66 VAL HA . 15338 1 737 . 1 1 66 66 VAL HB H 1 1.35 0.02 . 1 . . . . 66 VAL HB . 15338 1 738 . 1 1 66 66 VAL HG11 H 1 -0.60 0.02 . 2 . . . . 66 VAL HG1 . 15338 1 739 . 1 1 66 66 VAL HG12 H 1 -0.60 0.02 . 2 . . . . 66 VAL HG1 . 15338 1 740 . 1 1 66 66 VAL HG13 H 1 -0.60 0.02 . 2 . . . . 66 VAL HG1 . 15338 1 741 . 1 1 66 66 VAL HG21 H 1 0.23 0.02 . 2 . . . . 66 VAL HG2 . 15338 1 742 . 1 1 66 66 VAL HG22 H 1 0.23 0.02 . 2 . . . . 66 VAL HG2 . 15338 1 743 . 1 1 66 66 VAL HG23 H 1 0.23 0.02 . 2 . . . . 66 VAL HG2 . 15338 1 744 . 1 1 66 66 VAL C C 13 174.5 0.2 . 1 . . . . 66 VAL C . 15338 1 745 . 1 1 66 66 VAL CA C 13 65.0 0.2 . 1 . . . . 66 VAL CA . 15338 1 746 . 1 1 66 66 VAL CB C 13 32.0 0.2 . 1 . . . . 66 VAL CB . 15338 1 747 . 1 1 66 66 VAL CG1 C 13 20.9 0.02 . 2 . . . . 66 VAL CG1 . 15338 1 748 . 1 1 66 66 VAL CG2 C 13 22.6 0.02 . 2 . . . . 66 VAL CG2 . 15338 1 749 . 1 1 66 66 VAL N N 15 119.6 0.2 . 1 . . . . 66 VAL N . 15338 1 750 . 1 1 67 67 ASN H H 1 7.27 0.02 . 1 . . . . 67 ASN H . 15338 1 751 . 1 1 67 67 ASN HA H 1 4.84 0.02 . 1 . . . . 67 ASN HA . 15338 1 752 . 1 1 67 67 ASN HB2 H 1 2.35 0.02 . 2 . . . . 67 ASN HB2 . 15338 1 753 . 1 1 67 67 ASN HB3 H 1 2.56 0.02 . 2 . . . . 67 ASN HB3 . 15338 1 754 . 1 1 67 67 ASN HD21 H 1 6.78 0.02 . 2 . . . . 67 ASN HD21 . 15338 1 755 . 1 1 67 67 ASN HD22 H 1 7.14 0.02 . 2 . . . . 67 ASN HD22 . 15338 1 756 . 1 1 67 67 ASN C C 13 173.2 0.2 . 1 . . . . 67 ASN C . 15338 1 757 . 1 1 67 67 ASN CA C 13 51.2 0.2 . 1 . . . . 67 ASN CA . 15338 1 758 . 1 1 67 67 ASN CB C 13 39.1 0.2 . 1 . . . . 67 ASN CB . 15338 1 759 . 1 1 67 67 ASN N N 15 123.5 0.2 . 1 . . . . 67 ASN N . 15338 1 760 . 1 1 67 67 ASN ND2 N 15 109.2 0.2 . 1 . . . . 67 ASN ND2 . 15338 1 761 . 1 1 68 68 PHE H H 1 8.18 0.02 . 1 . . . . 68 PHE H . 15338 1 762 . 1 1 68 68 PHE HA H 1 5.17 0.02 . 1 . . . . 68 PHE HA . 15338 1 763 . 1 1 68 68 PHE HB2 H 1 2.71 0.02 . 2 . . . . 68 PHE HB2 . 15338 1 764 . 1 1 68 68 PHE HB3 H 1 2.71 0.02 . 2 . . . . 68 PHE HB3 . 15338 1 765 . 1 1 68 68 PHE HD1 H 1 6.95 0.02 . 3 . . . . 68 PHE HD1 . 15338 1 766 . 1 1 68 68 PHE HD2 H 1 6.95 0.02 . 3 . . . . 68 PHE HD2 . 15338 1 767 . 1 1 68 68 PHE HE1 H 1 7.22 0.02 . 3 . . . . 68 PHE HE1 . 15338 1 768 . 1 1 68 68 PHE HE2 H 1 7.22 0.02 . 3 . . . . 68 PHE HE2 . 15338 1 769 . 1 1 68 68 PHE HZ H 1 7.00 0.02 . 1 . . . . 68 PHE HZ . 15338 1 770 . 1 1 68 68 PHE C C 13 175.3 0.2 . 1 . . . . 68 PHE C . 15338 1 771 . 1 1 68 68 PHE CA C 13 58.0 0.2 . 1 . . . . 68 PHE CA . 15338 1 772 . 1 1 68 68 PHE CB C 13 41.1 0.2 . 1 . . . . 68 PHE CB . 15338 1 773 . 1 1 68 68 PHE CD1 C 13 131.5 0.02 . 3 . . . . 68 PHE CD1 . 15338 1 774 . 1 1 68 68 PHE CD2 C 13 131.5 0.02 . 3 . . . . 68 PHE CD2 . 15338 1 775 . 1 1 68 68 PHE CE1 C 13 131.5 0.02 . 3 . . . . 68 PHE CE1 . 15338 1 776 . 1 1 68 68 PHE CE2 C 13 131.5 0.02 . 3 . . . . 68 PHE CE2 . 15338 1 777 . 1 1 68 68 PHE CZ C 13 129.4 0.2 . 1 . . . . 68 PHE CZ . 15338 1 778 . 1 1 68 68 PHE N N 15 123.3 0.2 . 1 . . . . 68 PHE N . 15338 1 779 . 1 1 69 69 VAL H H 1 8.66 0.02 . 1 . . . . 69 VAL H . 15338 1 780 . 1 1 69 69 VAL HA H 1 4.52 0.02 . 1 . . . . 69 VAL HA . 15338 1 781 . 1 1 69 69 VAL HB H 1 2.07 0.02 . 1 . . . . 69 VAL HB . 15338 1 782 . 1 1 69 69 VAL HG11 H 1 0.80 0.02 . 2 . . . . 69 VAL HG1 . 15338 1 783 . 1 1 69 69 VAL HG12 H 1 0.80 0.02 . 2 . . . . 69 VAL HG1 . 15338 1 784 . 1 1 69 69 VAL HG13 H 1 0.80 0.02 . 2 . . . . 69 VAL HG1 . 15338 1 785 . 1 1 69 69 VAL HG21 H 1 0.78 0.02 . 2 . . . . 69 VAL HG2 . 15338 1 786 . 1 1 69 69 VAL HG22 H 1 0.78 0.02 . 2 . . . . 69 VAL HG2 . 15338 1 787 . 1 1 69 69 VAL HG23 H 1 0.78 0.02 . 2 . . . . 69 VAL HG2 . 15338 1 788 . 1 1 69 69 VAL C C 13 175.1 0.2 . 1 . . . . 69 VAL C . 15338 1 789 . 1 1 69 69 VAL CA C 13 59.2 0.2 . 1 . . . . 69 VAL CA . 15338 1 790 . 1 1 69 69 VAL CB C 13 35.1 0.2 . 1 . . . . 69 VAL CB . 15338 1 791 . 1 1 69 69 VAL CG1 C 13 21.4 0.02 . 2 . . . . 69 VAL CG1 . 15338 1 792 . 1 1 69 69 VAL CG2 C 13 19.5 0.02 . 2 . . . . 69 VAL CG2 . 15338 1 793 . 1 1 69 69 VAL N N 15 116.5 0.2 . 1 . . . . 69 VAL N . 15338 1 794 . 1 1 70 70 ILE H H 1 8.48 0.02 . 1 . . . . 70 ILE H . 15338 1 795 . 1 1 70 70 ILE HA H 1 4.35 0.02 . 1 . . . . 70 ILE HA . 15338 1 796 . 1 1 70 70 ILE HB H 1 1.68 0.02 . 1 . . . . 70 ILE HB . 15338 1 797 . 1 1 70 70 ILE HD11 H 1 0.38 0.02 . 1 . . . . 70 ILE HD1 . 15338 1 798 . 1 1 70 70 ILE HD12 H 1 0.38 0.02 . 1 . . . . 70 ILE HD1 . 15338 1 799 . 1 1 70 70 ILE HD13 H 1 0.38 0.02 . 1 . . . . 70 ILE HD1 . 15338 1 800 . 1 1 70 70 ILE HG12 H 1 0.84 0.02 . 2 . . . . 70 ILE HG12 . 15338 1 801 . 1 1 70 70 ILE HG13 H 1 1.35 0.02 . 2 . . . . 70 ILE HG13 . 15338 1 802 . 1 1 70 70 ILE HG21 H 1 0.83 0.02 . 1 . . . . 70 ILE HG2 . 15338 1 803 . 1 1 70 70 ILE HG22 H 1 0.83 0.02 . 1 . . . . 70 ILE HG2 . 15338 1 804 . 1 1 70 70 ILE HG23 H 1 0.83 0.02 . 1 . . . . 70 ILE HG2 . 15338 1 805 . 1 1 70 70 ILE C C 13 176.4 0.2 . 1 . . . . 70 ILE C . 15338 1 806 . 1 1 70 70 ILE CA C 13 61.3 0.2 . 1 . . . . 70 ILE CA . 15338 1 807 . 1 1 70 70 ILE CB C 13 38.2 0.2 . 1 . . . . 70 ILE CB . 15338 1 808 . 1 1 70 70 ILE CD1 C 13 13.0 0.2 . 1 . . . . 70 ILE CD1 . 15338 1 809 . 1 1 70 70 ILE CG1 C 13 27.8 0.2 . 1 . . . . 70 ILE CG1 . 15338 1 810 . 1 1 70 70 ILE CG2 C 13 17.8 0.2 . 1 . . . . 70 ILE CG2 . 15338 1 811 . 1 1 70 70 ILE N N 15 123.1 0.2 . 1 . . . . 70 ILE N . 15338 1 812 . 1 1 71 71 SER H H 1 8.77 0.02 . 1 . . . . 71 SER H . 15338 1 813 . 1 1 71 71 SER HA H 1 4.55 0.02 . 1 . . . . 71 SER HA . 15338 1 814 . 1 1 71 71 SER HB2 H 1 3.73 0.02 . 2 . . . . 71 SER HB2 . 15338 1 815 . 1 1 71 71 SER HB3 H 1 3.73 0.02 . 2 . . . . 71 SER HB3 . 15338 1 816 . 1 1 71 71 SER C C 13 174.2 0.2 . 1 . . . . 71 SER C . 15338 1 817 . 1 1 71 71 SER CA C 13 57.7 0.2 . 1 . . . . 71 SER CA . 15338 1 818 . 1 1 71 71 SER CB C 13 64.1 0.2 . 1 . . . . 71 SER CB . 15338 1 819 . 1 1 71 71 SER N N 15 122.2 0.2 . 1 . . . . 71 SER N . 15338 1 820 . 1 1 72 72 ASP H H 1 8.47 0.02 . 1 . . . . 72 ASP H . 15338 1 821 . 1 1 72 72 ASP HA H 1 4.72 0.02 . 1 . . . . 72 ASP HA . 15338 1 822 . 1 1 72 72 ASP HB2 H 1 2.73 0.02 . 2 . . . . 72 ASP HB2 . 15338 1 823 . 1 1 72 72 ASP HB3 H 1 2.73 0.02 . 2 . . . . 72 ASP HB3 . 15338 1 824 . 1 1 72 72 ASP C C 13 176.1 0.2 . 1 . . . . 72 ASP C . 15338 1 825 . 1 1 72 72 ASP CA C 13 54.2 0.2 . 1 . . . . 72 ASP CA . 15338 1 826 . 1 1 72 72 ASP CB C 13 41.2 0.2 . 1 . . . . 72 ASP CB . 15338 1 827 . 1 1 72 72 ASP N N 15 122.7 0.2 . 1 . . . . 72 ASP N . 15338 1 828 . 1 1 73 73 GLN H H 1 8.49 0.02 . 1 . . . . 73 GLN H . 15338 1 829 . 1 1 73 73 GLN HA H 1 4.31 0.02 . 1 . . . . 73 GLN HA . 15338 1 830 . 1 1 73 73 GLN HB2 H 1 1.95 0.02 . 2 . . . . 73 GLN HB2 . 15338 1 831 . 1 1 73 73 GLN HB3 H 1 2.07 0.02 . 2 . . . . 73 GLN HB3 . 15338 1 832 . 1 1 73 73 GLN HG2 H 1 2.30 0.02 . 2 . . . . 73 GLN HG2 . 15338 1 833 . 1 1 73 73 GLN HG3 H 1 2.30 0.02 . 2 . . . . 73 GLN HG3 . 15338 1 834 . 1 1 73 73 GLN C C 13 176.0 0.2 . 1 . . . . 73 GLN C . 15338 1 835 . 1 1 73 73 GLN CA C 13 56.1 0.2 . 1 . . . . 73 GLN CA . 15338 1 836 . 1 1 73 73 GLN CB C 13 29.2 0.2 . 1 . . . . 73 GLN CB . 15338 1 837 . 1 1 73 73 GLN CG C 13 33.8 0.2 . 1 . . . . 73 GLN CG . 15338 1 838 . 1 1 73 73 GLN N N 15 120.3 0.2 . 1 . . . . 73 GLN N . 15338 1 839 . 1 1 74 74 LEU H H 1 8.25 0.02 . 1 . . . . 74 LEU H . 15338 1 840 . 1 1 74 74 LEU HA H 1 4.25 0.02 . 1 . . . . 74 LEU HA . 15338 1 841 . 1 1 74 74 LEU HB2 H 1 1.45 0.02 . 2 . . . . 74 LEU HB2 . 15338 1 842 . 1 1 74 74 LEU HB3 H 1 1.54 0.02 . 2 . . . . 74 LEU HB3 . 15338 1 843 . 1 1 74 74 LEU HD11 H 1 0.85 0.02 . 2 . . . . 74 LEU HD1 . 15338 1 844 . 1 1 74 74 LEU HD12 H 1 0.85 0.02 . 2 . . . . 74 LEU HD1 . 15338 1 845 . 1 1 74 74 LEU HD13 H 1 0.85 0.02 . 2 . . . . 74 LEU HD1 . 15338 1 846 . 1 1 74 74 LEU HD21 H 1 0.81 0.02 . 2 . . . . 74 LEU HD2 . 15338 1 847 . 1 1 74 74 LEU HD22 H 1 0.81 0.02 . 2 . . . . 74 LEU HD2 . 15338 1 848 . 1 1 74 74 LEU HD23 H 1 0.81 0.02 . 2 . . . . 74 LEU HD2 . 15338 1 849 . 1 1 74 74 LEU HG H 1 1.53 0.02 . 1 . . . . 74 LEU HG . 15338 1 850 . 1 1 74 74 LEU C C 13 177.1 0.2 . 1 . . . . 74 LEU C . 15338 1 851 . 1 1 74 74 LEU CA C 13 55.2 0.2 . 1 . . . . 74 LEU CA . 15338 1 852 . 1 1 74 74 LEU CB C 13 42.1 0.2 . 1 . . . . 74 LEU CB . 15338 1 853 . 1 1 74 74 LEU CD1 C 13 24.9 0.02 . 2 . . . . 74 LEU CD1 . 15338 1 854 . 1 1 74 74 LEU CD2 C 13 23.3 0.02 . 2 . . . . 74 LEU CD2 . 15338 1 855 . 1 1 74 74 LEU CG C 13 27.0 0.2 . 1 . . . . 74 LEU CG . 15338 1 856 . 1 1 74 74 LEU N N 15 123.0 0.2 . 1 . . . . 74 LEU N . 15338 1 857 . 1 1 75 75 GLU H H 1 8.26 0.02 . 1 . . . . 75 GLU H . 15338 1 858 . 1 1 75 75 GLU HA H 1 4.17 0.02 . 1 . . . . 75 GLU HA . 15338 1 859 . 1 1 75 75 GLU HB2 H 1 1.87 0.02 . 2 . . . . 75 GLU HB2 . 15338 1 860 . 1 1 75 75 GLU HB3 H 1 1.87 0.02 . 2 . . . . 75 GLU HB3 . 15338 1 861 . 1 1 75 75 GLU HG2 H 1 2.16 0.02 . 2 . . . . 75 GLU HG2 . 15338 1 862 . 1 1 75 75 GLU HG3 H 1 2.21 0.02 . 2 . . . . 75 GLU HG3 . 15338 1 863 . 1 1 75 75 GLU C C 13 176.2 0.2 . 1 . . . . 75 GLU C . 15338 1 864 . 1 1 75 75 GLU CA C 13 56.3 0.2 . 1 . . . . 75 GLU CA . 15338 1 865 . 1 1 75 75 GLU CB C 13 29.8 0.2 . 1 . . . . 75 GLU CB . 15338 1 866 . 1 1 75 75 GLU CG C 13 35.3 0.2 . 1 . . . . 75 GLU CG . 15338 1 867 . 1 1 75 75 GLU N N 15 120.7 0.2 . 1 . . . . 75 GLU N . 15338 1 868 . 1 1 76 76 HIS H H 1 8.48 0.02 . 1 . . . . 76 HIS H . 15338 1 869 . 1 1 76 76 HIS HA H 1 4.61 0.02 . 1 . . . . 76 HIS HA . 15338 1 870 . 1 1 76 76 HIS HB2 H 1 3.11 0.02 . 2 . . . . 76 HIS HB2 . 15338 1 871 . 1 1 76 76 HIS HB3 H 1 3.11 0.02 . 2 . . . . 76 HIS HB3 . 15338 1 872 . 1 1 76 76 HIS C C 13 174.2 0.2 . 1 . . . . 76 HIS C . 15338 1 873 . 1 1 76 76 HIS CA C 13 55.1 0.2 . 1 . . . . 76 HIS CA . 15338 1 874 . 1 1 76 76 HIS CB C 13 28.7 0.2 . 1 . . . . 76 HIS CB . 15338 1 875 . 1 1 76 76 HIS N N 15 119.1 0.2 . 1 . . . . 76 HIS N . 15338 1 876 . 1 1 77 77 HIS H H 1 8.54 0.02 . 1 . . . . 77 HIS H . 15338 1 877 . 1 1 77 77 HIS HA H 1 4.62 0.02 . 1 . . . . 77 HIS HA . 15338 1 878 . 1 1 77 77 HIS HB2 H 1 3.15 0.02 . 2 . . . . 77 HIS HB2 . 15338 1 879 . 1 1 77 77 HIS HB3 H 1 3.15 0.02 . 2 . . . . 77 HIS HB3 . 15338 1 880 . 1 1 77 77 HIS C C 13 174.1 0.2 . 1 . . . . 77 HIS C . 15338 1 881 . 1 1 77 77 HIS CA C 13 55.3 0.2 . 1 . . . . 77 HIS CA . 15338 1 882 . 1 1 77 77 HIS CB C 13 28.9 0.2 . 1 . . . . 77 HIS CB . 15338 1 883 . 1 1 77 77 HIS N N 15 118.7 0.2 . 1 . . . . 77 HIS N . 15338 1 884 . 1 1 78 78 HIS H H 1 8.63 0.02 . 1 . . . . 78 HIS H . 15338 1 885 . 1 1 78 78 HIS HA H 1 4.66 0.02 . 1 . . . . 78 HIS HA . 15338 1 886 . 1 1 78 78 HIS HB2 H 1 3.16 0.02 . 2 . . . . 78 HIS HB2 . 15338 1 887 . 1 1 78 78 HIS HB3 H 1 3.16 0.02 . 2 . . . . 78 HIS HB3 . 15338 1 888 . 1 1 78 78 HIS C C 13 174.1 0.2 . 1 . . . . 78 HIS C . 15338 1 889 . 1 1 78 78 HIS CA C 13 55.2 0.2 . 1 . . . . 78 HIS CA . 15338 1 890 . 1 1 78 78 HIS CB C 13 29.1 0.2 . 1 . . . . 78 HIS CB . 15338 1 891 . 1 1 78 78 HIS N N 15 119.5 0.2 . 1 . . . . 78 HIS N . 15338 1 892 . 1 1 79 79 HIS H H 1 8.69 0.02 . 1 . . . . 79 HIS H . 15338 1 893 . 1 1 79 79 HIS HA H 1 4.66 0.02 . 1 . . . . 79 HIS HA . 15338 1 894 . 1 1 79 79 HIS HB2 H 1 3.15 0.02 . 2 . . . . 79 HIS HB2 . 15338 1 895 . 1 1 79 79 HIS HB3 H 1 3.15 0.02 . 2 . . . . 79 HIS HB3 . 15338 1 896 . 1 1 79 79 HIS C C 13 173.9 0.2 . 1 . . . . 79 HIS C . 15338 1 897 . 1 1 79 79 HIS CA C 13 55.2 0.2 . 1 . . . . 79 HIS CA . 15338 1 898 . 1 1 79 79 HIS CB C 13 29.1 0.2 . 1 . . . . 79 HIS CB . 15338 1 899 . 1 1 79 79 HIS N N 15 120.4 0.2 . 1 . . . . 79 HIS N . 15338 1 900 . 1 1 80 80 HIS H H 1 8.59 0.02 . 1 . . . . 80 HIS H . 15338 1 901 . 1 1 80 80 HIS HA H 1 4.63 0.02 . 1 . . . . 80 HIS HA . 15338 1 902 . 1 1 80 80 HIS HB2 H 1 3.21 0.02 . 2 . . . . 80 HIS HB2 . 15338 1 903 . 1 1 80 80 HIS HB3 H 1 3.21 0.02 . 2 . . . . 80 HIS HB3 . 15338 1 904 . 1 1 80 80 HIS C C 13 173.4 0.2 . 1 . . . . 80 HIS C . 15338 1 905 . 1 1 80 80 HIS CA C 13 55.4 0.2 . 1 . . . . 80 HIS CA . 15338 1 906 . 1 1 80 80 HIS CB C 13 29.3 0.2 . 1 . . . . 80 HIS CB . 15338 1 907 . 1 1 80 80 HIS N N 15 120.6 0.2 . 1 . . . . 80 HIS N . 15338 1 908 . 1 1 81 81 HIS H H 1 8.41 0.02 . 1 . . . . 81 HIS H . 15338 1 909 . 1 1 81 81 HIS HA H 1 4.43 0.02 . 1 . . . . 81 HIS HA . 15338 1 910 . 1 1 81 81 HIS CA C 13 57.0 0.2 . 1 . . . . 81 HIS CA . 15338 1 911 . 1 1 81 81 HIS CB C 13 29.4 0.2 . 1 . . . . 81 HIS CB . 15338 1 912 . 1 1 81 81 HIS N N 15 125.6 0.2 . 1 . . . . 81 HIS N . 15338 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 15338 _Spectral_peak_list.ID 1 _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.Experiment_ID 11 _Spectral_peak_list.Experiment_name '3D 1H-15N NOESY' _Spectral_peak_list.Number_of_spectral_dimensions 3 _Spectral_peak_list.Details . _Spectral_peak_list.Text_data_format text _Spectral_peak_list.Text_data ; w1 w2 w3 Data Height 123.637 4.796 8.855 1179526 122.134 1.576 8.592 1037262 122.605 8.359 9.209 904487 122.099 5.184 9.241 845273 122.139 1.954 9.241 319540 124.932 8.130 8.638 232180 124.983 0.704 8.634 396798 126.351 2.320 8.597 338878 123.347 1.328 9.087 268239 118.490 2.432 9.068 211474 122.208 0.503 8.185 194049 121.523 4.267 8.483 2020578 120.633 4.798 8.591 3665997 122.177 4.338 8.980 511859 116.029 2.807 7.846 181430 116.013 1.713 7.841 228597 117.785 2.796 7.887 179780 117.720 1.475 7.881 277530 117.509 2.793 7.721 286530 122.143 8.652 9.244 321666 122.130 4.663 9.239 329141 120.381 4.802 9.202 239882 109.055 8.194 8.610 271299 118.555 2.686 8.945 431173 115.977 3.394 7.382 321611 108.003 9.151 7.613 224105 108.042 7.180 7.611 244334 108.025 2.761 7.611 812002 128.554 5.036 8.749 358766 126.054 2.089 9.037 1482901 115.403 3.832 8.087 274389 116.507 9.243 8.662 308698 116.503 2.650 8.666 244154 123.000 8.461 8.241 451340 123.048 4.871 8.254 224317 119.060 4.797 8.487 1375526 119.058 3.057 8.484 697775 118.707 4.795 8.543 2280124 119.483 4.795 8.628 2414992 120.380 4.797 8.687 2624749 125.619 4.800 8.412 1027442 110.324 7.376 6.607 5164369 110.323 6.602 7.380 6285368 110.221 2.463 7.380 312496 110.176 2.270 7.382 247538 111.881 7.579 6.862 5391356 111.875 6.861 7.583 5776882 111.834 2.508 7.583 381038 112.250 7.599 6.967 4187119 112.104 2.231 7.605 471487 112.216 2.226 6.966 197078 112.885 7.426 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887780 123.138 2.060 8.475 957052 123.120 4.354 8.474 463369 123.178 1.667 8.472 1435235 123.152 1.347 8.474 590443 122.917 4.531 8.470 2454486 123.074 0.806 8.476 1023326 122.222 5.186 8.768 346020 122.216 0.528 8.765 172079 122.202 4.344 8.766 2086946 122.197 1.675 8.768 170321 122.212 0.819 8.766 635725 122.211 4.533 8.765 524229 122.216 3.725 8.765 773936 122.341 8.449 8.765 386556 122.694 3.722 8.461 589915 122.690 4.718 8.465 710487 122.674 2.720 8.464 1310156 120.300 4.712 8.488 1845129 120.300 2.720 8.489 624944 120.236 4.308 8.490 797729 120.257 1.938 8.489 959196 120.303 2.071 8.488 664776 120.282 2.290 8.488 555338 122.936 4.295 8.254 1938725 122.951 1.932 8.250 250154 122.944 2.062 8.249 179114 122.941 2.297 8.253 312915 123.038 0.832 8.257 154362 122.947 1.529 8.254 1606201 120.733 4.248 8.258 1999322 120.791 1.448 8.257 461201 120.738 0.830 8.255 136005 120.756 2.176 8.258 328754 120.727 1.870 8.259 1426952 119.056 4.163 8.485 1975483 119.125 1.869 8.483 382710 119.033 4.609 8.484 771336 118.694 3.089 8.542 405541 118.677 4.614 8.543 1061550 119.525 4.631 8.618 593856 119.407 3.134 8.628 365043 120.351 4.643 8.682 568112 120.360 3.163 8.685 259479 120.573 3.191 8.594 275695 125.653 4.620 8.408 704557 125.641 3.197 8.410 249325 ; loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Encoding_code _Spectral_dim.Encoded_reduced_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 1H 1 H . 6898.236 . . . 15338 1 2 15N 15 N . 2000.000 . . . 15338 1 3 1H 1 HN . 10787.487 . . . 15338 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 15338 _Spectral_peak_list.ID 2 _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.Experiment_ID 12 _Spectral_peak_list.Experiment_name '3D 1H-13C NOESY' _Spectral_peak_list.Number_of_spectral_dimensions 3 _Spectral_peak_list.Details . _Spectral_peak_list.Text_data_format text _Spectral_peak_list.Text_data ; w1 w2 w3 Data Height 52.983 8.211 5.604 1008580 53.190 9.243 5.190 3197217 56.350 8.745 5.046 917215 57.616 2.685 5.163 2131710 58.384 7.675 5.001 1193116 64.174 8.765 3.755 1477480 64.123 1.820 3.757 803016 64.274 0.801 3.760 638882 61.470 1.266 4.563 601556 52.656 8.443 3.825 633840 45.562 7.262 2.928 1020008 45.562 7.267 3.701 882030 14.540 2.614 0.631 1090405 58.223 7.049 4.127 1326032 58.319 1.671 4.378 437590 58.524 2.834 4.380 702613 55.111 2.611 4.172 1009918 39.215 7.572 2.556 654985 43.343 7.107 3.310 2228280 25.872 1.320 0.439 4436860 25.765 2.571 0.438 1602708 23.826 2.640 0.540 792405 37.865 8.216 1.179 872902 54.484 8.208 4.458 6263698 55.239 7.226 4.628 840148 59.597 7.144 4.623 1893273 39.531 7.727 2.990 2653527 37.370 2.915 1.805 823570 65.012 8.395 3.820 532820 45.542 1.290 3.694 547615 44.862 9.245 1.308 535387 44.233 8.213 2.485 1232108 44.223 8.215 2.397 1215025 42.981 7.288 2.559 1327404 42.889 7.118 3.070 1662671 42.965 0.437 2.535 1325994 42.231 6.923 1.654 572098 42.194 7.271 1.660 392908 41.916 2.054 2.992 380593 42.180 0.675 1.540 471935 41.831 1.962 2.866 540304 41.776 0.804 2.814 662348 41.389 1.808 2.919 723959 41.338 0.230 2.906 633825 41.250 1.824 2.715 790040 39.195 7.568 2.679 692701 39.132 6.816 2.554 351053 34.606 7.045 2.471 886818 34.222 7.584 2.509 1322118 34.177 7.601 2.236 1195416 33.840 0.941 2.296 400374 34.149 7.602 2.111 801813 33.873 7.553 2.298 1454758 33.986 7.415 2.440 2157674 33.719 7.383 2.269 800897 32.301 7.666 2.982 3052968 31.866 9.244 1.821 871209 31.363 8.259 3.234 1756527 31.345 8.261 2.813 1821988 31.337 7.866 3.236 1632497 31.314 7.862 2.813 774867 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27.826 0.523 1.774 1364541 28.004 3.639 2.152 2733186 27.967 3.844 2.153 1531504 54.167 0.807 4.460 4034498 54.171 1.473 4.460 3254962 54.120 9.244 4.459 4899300 43.231 8.169 1.468 1109750 43.196 9.243 1.462 1127724 43.186 6.908 1.459 748435 43.084 0.953 1.464 1505488 42.985 0.533 1.467 4136488 28.011 0.945 0.504 3996305 27.970 4.341 0.505 594340 27.968 8.185 0.503 769752 28.015 0.802 0.503 6023040 27.943 1.564 0.502 4441656 27.992 1.475 0.503 4846638 28.044 2.907 0.502 1524009 28.033 6.907 0.502 1339951 28.005 1.193 0.505 620750 28.034 1.806 0.503 1365702 28.038 -0.602 0.503 4472504 28.042 0.240 0.503 4696394 28.028 2.716 0.503 2728972 24.963 8.236 0.810 654451 24.978 4.359 0.804 989221 24.973 4.436 0.805 994300 24.899 0.500 0.808 7091818 24.988 9.238 0.807 1874107 25.003 1.816 0.806 1558818 27.683 0.500 1.590 3546177 55.291 9.245 4.485 1197060 55.303 2.127 4.488 2434618 55.373 2.316 4.484 2669314 55.258 2.457 4.485 1822064 55.493 8.598 4.476 7390320 29.558 9.244 2.338 1647938 29.773 4.489 2.128 432438 29.769 4.488 2.327 434946 29.667 8.599 2.327 357882 33.858 9.244 2.267 646902 33.830 0.577 2.465 721558 62.198 8.602 4.265 1240944 62.182 1.947 4.262 1085731 62.133 0.666 4.263 4073800 62.125 0.984 4.262 4097660 62.143 8.945 4.262 7003906 62.151 6.909 4.264 670103 32.031 8.598 1.952 3078507 32.054 0.980 1.949 5601986 32.048 0.671 1.951 6184036 21.417 8.608 0.667 1234580 21.418 4.262 0.668 2285189 21.421 1.951 0.669 6792414 21.416 8.945 0.668 2141789 21.423 1.329 0.672 1133762 21.420 2.871 0.669 1065548 21.458 6.907 0.667 622038 21.405 6.729 0.669 1091977 20.781 8.595 0.981 4169282 20.846 4.260 0.986 2728210 20.837 1.950 0.986 7243810 20.837 8.948 0.985 927562 20.789 6.907 0.982 3908935 20.800 6.728 0.983 3920253 53.479 8.946 4.511 1135236 53.409 1.276 4.512 3846193 53.401 1.470 4.514 1718276 53.398 0.580 4.513 5234706 53.436 8.514 4.511 6474882 42.839 8.941 1.269 693340 42.876 8.947 1.469 1344103 42.823 0.561 1.262 2282208 25.331 1.469 0.543 2050796 25.414 2.405 0.541 765884 25.330 2.607 0.542 1555165 25.380 2.923 0.548 719330 25.324 6.921 0.541 700743 23.284 2.291 0.590 1280278 23.263 8.945 0.589 566913 23.317 4.510 0.590 994197 23.305 1.305 0.588 5674586 23.269 8.515 0.588 705001 33.503 8.520 1.656 1249437 33.517 8.518 1.754 1411041 33.363 8.216 1.658 531636 41.871 0.686 2.872 1813710 41.891 1.615 2.871 4663266 41.880 1.291 2.870 2453658 52.089 8.216 4.535 1723333 51.885 1.290 4.534 7829132 51.895 9.200 4.534 5922238 20.721 8.216 1.289 3033607 20.734 4.532 1.290 2155061 20.723 9.198 1.289 2506407 20.802 7.817 1.292 610511 59.745 9.200 4.082 5908244 59.663 2.890 4.082 1826000 59.716 3.071 4.080 3457062 59.713 8.618 4.081 3077482 25.807 9.200 2.892 714102 25.825 9.201 3.070 690978 25.797 4.077 2.891 1449498 25.782 4.080 3.072 2733878 25.785 2.890 3.070 29378128 25.785 3.066 2.890 27964788 25.766 8.616 2.891 645129 25.752 8.622 3.070 757783 45.535 8.618 3.667 4873186 45.545 8.618 4.076 3142562 45.520 3.667 4.076 22029166 45.516 4.075 3.668 20613188 45.484 7.812 3.667 825502 45.558 7.814 4.078 795172 51.048 7.812 4.622 1851763 51.004 1.378 4.621 8357785 51.029 8.101 4.621 6634300 21.250 7.814 1.376 4451722 21.229 4.615 1.376 1521798 21.243 8.102 1.377 3720288 61.462 8.100 4.564 1184158 61.455 1.787 4.560 1787937 61.443 0.547 4.561 2998706 61.429 0.722 4.561 2961902 61.445 8.635 4.562 6557760 33.845 8.105 1.789 2238588 33.831 0.549 1.788 4180800 33.820 0.721 1.788 4166950 33.850 8.634 1.790 600029 21.239 8.106 0.547 771770 21.203 1.786 0.549 6616663 21.174 8.635 0.551 2153887 21.192 6.725 0.551 1123440 20.835 1.269 0.733 985572 20.848 8.103 0.732 2424155 20.864 1.786 0.732 5540345 20.847 8.638 0.732 1003783 52.088 0.934 5.027 726802 52.167 0.542 5.029 775544 52.126 8.636 5.025 1135187 52.067 2.412 5.025 2018382 52.066 2.547 5.026 3031200 52.085 8.946 5.024 4461220 52.076 6.908 5.018 996964 44.017 0.931 2.409 1529900 44.066 0.934 2.551 1880423 44.023 1.252 2.402 914351 43.790 1.285 2.549 752119 44.031 1.473 2.407 1712687 44.045 1.469 2.547 1073060 44.022 0.541 2.405 903290 44.011 8.638 2.405 1067131 44.043 8.638 2.545 868234 44.020 8.941 2.402 1071537 44.020 8.943 2.550 1355888 57.282 0.531 5.143 823957 57.294 2.917 5.144 1397564 57.416 6.910 5.150 2033347 57.278 9.248 5.144 4956901 57.283 8.944 5.146 1404332 41.307 0.942 2.719 380140 41.264 0.501 2.713 2141021 41.402 0.501 2.915 1310028 41.224 0.806 2.720 1558796 41.223 1.488 2.715 1095342 41.424 1.462 2.917 496311 41.333 8.945 2.917 890572 41.294 6.906 2.915 1726492 41.238 6.923 2.714 2964269 56.370 0.929 5.046 1034176 56.426 0.560 5.040 551516 56.442 2.622 5.043 1875924 56.392 2.928 5.045 1181882 56.427 6.921 5.045 1419557 56.426 9.170 5.044 3709706 44.248 0.929 2.613 1180915 44.359 0.931 2.932 394490 44.303 0.546 2.622 1827202 44.274 0.548 2.931 1302502 44.350 9.244 2.624 1410264 44.334 9.246 2.930 1766195 44.325 6.920 2.620 1896237 44.313 6.925 2.929 1815462 57.922 2.718 4.693 1832960 29.646 0.803 2.723 1669581 29.640 9.167 2.750 1179226 29.765 7.381 2.759 354398 29.621 0.582 2.725 698791 56.828 7.258 4.306 2308820 56.877 9.249 4.306 1458495 56.820 9.097 4.305 958606 28.875 4.306 2.321 976778 29.149 4.306 2.088 1366214 34.180 6.906 2.505 1439059 34.189 7.261 2.507 864083 34.197 9.255 2.510 1576263 34.214 4.307 2.511 1126022 39.457 2.136 2.536 942084 39.530 2.141 2.989 616426 39.530 9.101 2.534 1976545 39.546 9.101 2.991 1889731 39.534 2.529 2.990 16422801 39.537 2.989 2.532 16032117 39.527 7.182 2.986 1094060 39.235 7.157 2.546 1052067 45.171 7.181 3.449 2852253 45.169 7.181 4.007 2324297 45.152 3.447 4.005 10275185 45.159 4.002 3.449 8927117 45.122 7.382 3.444 477327 45.149 7.387 4.002 502785 59.629 7.384 4.623 860827 59.554 2.986 4.624 1289560 59.606 3.367 4.625 2488486 30.135 7.387 2.983 607195 30.072 7.395 3.363 586184 30.104 0.584 2.983 1039285 30.108 0.583 3.370 1453552 45.553 7.614 2.928 2334227 45.557 7.616 3.697 2163028 45.548 2.922 3.699 10340209 45.539 3.696 2.925 8060450 45.555 8.448 2.924 2267945 45.550 8.447 3.698 4265818 45.586 1.652 3.691 609119 55.707 0.932 4.616 2413802 55.721 8.751 4.616 4569971 55.742 1.660 4.615 4053139 42.235 8.446 1.657 4259276 42.212 0.936 1.657 7151444 42.255 8.748 1.659 747147 42.305 0.570 1.661 474279 24.794 8.450 0.941 736814 24.655 8.750 0.931 1066380 24.699 1.652 0.933 9884216 56.973 8.750 4.213 848531 56.996 0.584 4.214 4323641 56.976 0.736 4.213 3807784 57.000 8.486 4.214 7317466 37.368 2.717 1.802 548121 37.424 8.750 1.806 1782364 37.396 0.560 1.807 1214009 37.397 1.186 1.808 1989021 37.408 0.743 1.806 3264755 37.399 0.233 1.811 1227720 9.334 2.743 0.588 1552570 9.419 2.972 0.589 1403967 9.438 8.484 0.589 783397 9.402 8.749 0.589 581529 9.368 4.214 0.589 3175994 9.358 1.184 0.590 3844647 9.370 3.365 0.589 2308669 9.373 1.819 0.589 6302901 27.012 8.752 1.186 519017 27.068 8.752 1.827 685911 27.023 0.582 1.186 2651804 27.005 0.583 1.829 2576402 27.043 1.184 1.826 5442444 27.000 0.767 1.182 2224934 27.047 1.821 1.186 7187061 18.034 3.363 0.736 1373972 18.000 4.357 0.738 832629 18.027 4.217 0.737 2627499 18.038 1.187 0.736 1695123 18.022 8.487 0.739 2251396 18.032 1.649 0.741 3440325 17.985 6.816 0.735 790914 18.054 2.790 0.737 1772167 18.036 -0.603 0.737 712300 18.031 0.235 0.738 5595087 18.035 1.814 0.737 6857164 58.347 8.483 4.383 2221720 58.300 3.786 4.383 2383497 58.285 4.082 4.381 5197514 58.300 9.036 4.381 8857225 58.305 2.082 4.382 522724 58.328 8.084 4.382 668886 63.563 8.486 3.786 3194623 63.519 8.487 4.082 2888783 63.541 4.378 3.789 1169108 63.497 4.382 4.083 2054105 63.512 3.784 4.082 15866019 63.512 4.080 3.787 13605572 63.558 9.032 3.785 611074 63.534 9.038 4.082 1303076 63.446 8.079 3.792 711194 63.572 8.082 4.081 789281 63.464 7.988 3.789 573513 63.489 1.612 3.786 1439622 63.487 1.616 4.082 752862 63.444 1.465 3.786 852267 63.475 1.463 4.082 474759 60.390 9.037 3.914 2348132 60.387 2.085 3.911 4491328 60.358 1.711 3.911 1825902 60.426 6.843 3.914 820622 60.364 1.350 3.908 856140 60.399 0.231 3.912 4346646 32.089 9.038 2.056 2493953 32.109 9.037 2.111 2143028 32.086 3.908 2.055 2146800 32.092 3.909 2.112 2053504 32.159 8.090 2.051 696090 32.073 8.088 2.112 886072 42.138 1.927 3.170 4069650 42.129 1.709 3.172 2838800 57.998 8.086 4.190 3396138 57.954 1.833 4.190 7019678 57.981 1.450 4.190 2205826 57.972 7.965 4.186 899280 32.379 8.086 1.843 3210335 32.387 4.189 1.827 2097181 29.165 8.081 1.696 447867 41.927 1.835 2.993 859758 41.886 1.695 2.991 5317188 41.885 1.446 2.991 2775942 55.900 7.969 4.279 1625736 55.872 1.612 4.280 4241353 55.942 1.891 4.281 4326738 55.812 1.468 4.278 3834620 55.833 6.810 4.277 730471 32.093 0.728 1.633 1052072 32.084 7.972 1.636 1257120 32.149 7.970 1.874 783161 32.141 4.278 1.639 582058 43.313 1.603 3.149 4631700 43.318 1.602 3.308 4075804 43.298 1.875 3.148 1263066 43.332 1.877 3.309 1173093 43.296 1.485 3.144 2283582 43.325 1.467 3.309 2904243 28.757 7.967 1.460 497367 28.702 4.278 1.460 757346 28.755 1.883 1.462 1928259 28.921 3.147 1.465 1643538 28.694 3.310 1.460 1594472 64.973 3.362 2.793 987139 64.958 0.508 2.795 819029 64.990 0.740 2.794 1744018 64.992 6.812 2.795 1324183 65.041 1.346 2.794 1409687 64.955 -0.604 2.796 2723988 64.978 0.234 2.793 2991440 64.994 7.268 2.794 5516425 32.120 6.810 1.349 3465086 32.100 2.787 1.348 982504 32.117 -0.602 1.349 4269838 32.113 0.233 1.349 4603458 32.142 6.943 1.348 581157 32.100 7.227 1.349 1152268 21.016 3.982 -0.604 1114826 20.987 0.948 -0.604 4864860 21.008 8.734 -0.604 846953 21.005 0.502 -0.603 3784718 20.969 6.841 -0.604 771084 21.018 2.788 -0.604 2167250 21.001 1.347 -0.604 4719446 21.008 0.233 -0.604 6116634 20.993 7.256 -0.604 2479018 21.034 6.945 -0.603 1314205 22.716 0.497 0.234 3722284 22.684 1.802 0.235 1803423 22.714 0.741 0.235 4348948 22.709 3.908 0.235 3278989 22.706 6.814 0.235 4552512 22.700 2.785 0.236 3262810 22.708 1.349 0.235 6175786 22.706 -0.602 0.235 8507433 22.718 7.255 0.237 844880 22.600 6.918 0.233 2152955 39.187 0.792 2.353 1011219 39.162 0.793 2.550 1162287 39.175 1.652 2.349 1540958 39.165 1.650 2.551 1820468 39.172 7.268 2.352 2101036 39.204 7.264 2.548 1805393 39.204 7.264 2.548 1805393 39.199 2.354 2.548 17214856 39.181 2.549 2.352 17722768 39.156 7.145 2.347 711589 57.945 3.990 5.170 2127600 57.960 -0.605 5.170 557588 57.968 8.183 5.173 682459 57.957 8.668 5.170 6203014 57.896 0.794 5.164 1337061 41.158 1.344 2.721 806628 41.272 0.228 2.708 549558 41.119 8.186 2.734 977414 59.194 2.063 4.531 3953820 59.194 0.799 4.532 5935896 59.239 8.479 4.531 6488027 35.172 8.667 2.068 741124 35.220 4.528 2.067 779916 35.217 0.792 2.066 10086050 35.210 8.479 2.064 2720941 21.366 8.666 0.806 1063590 21.378 2.063 0.806 7194406 21.382 8.475 0.804 1147389 19.500 1.849 0.777 854720 19.448 0.549 0.779 4615499 19.350 8.667 0.777 2792833 19.351 2.062 0.777 6424995 19.388 8.486 0.776 885421 61.298 0.533 4.347 2661664 61.329 8.474 4.344 1386677 61.112 1.659 4.338 1426470 61.297 0.389 4.348 1056832 61.335 1.342 4.348 1259603 61.319 8.765 4.348 5111262 61.197 0.816 4.342 4105532 38.177 0.525 1.681 432873 38.153 8.479 1.680 3553862 38.191 0.380 1.680 1873942 38.181 1.348 1.678 2137232 38.156 0.822 1.678 5201240 12.990 3.543 0.378 728261 12.994 3.181 0.378 2960979 12.974 7.060 0.377 652489 12.990 8.475 0.381 684854 12.980 1.695 0.378 3308115 12.989 1.346 0.379 3634234 12.979 0.816 0.378 10390416 27.929 8.478 0.843 1187246 27.943 8.476 1.352 1668732 27.952 4.352 0.843 608818 27.929 4.351 1.345 481683 27.848 0.391 1.346 3845106 27.939 0.837 1.349 14536072 17.720 3.177 0.824 2124060 17.724 7.058 0.823 1737374 17.735 8.473 0.825 2126500 17.744 4.345 0.824 1479329 17.725 1.683 0.824 6395708 17.727 0.383 0.823 6433914 17.710 1.348 0.822 1274796 17.698 8.767 0.824 2026180 57.751 8.762 4.545 1540716 57.690 3.733 4.544 4309220 57.705 8.465 4.544 4545888 64.187 1.824 3.709 879158 64.143 0.810 3.710 654725 64.167 8.764 3.707 1570666 64.168 8.468 3.709 1245618 41.240 8.475 2.721 4272308 56.091 8.486 4.313 2426224 56.115 2.078 4.312 2906516 56.237 2.294 4.312 2946768 56.113 8.253 4.312 6219191 29.252 8.485 1.938 1875442 29.229 8.487 2.081 1494866 29.263 4.308 1.945 962261 29.360 8.259 1.930 487842 29.246 8.258 2.081 577063 33.870 8.488 2.298 1693108 33.845 4.308 2.296 1268032 55.411 1.475 4.263 3909339 55.181 0.809 4.254 4630980 55.166 8.258 4.254 7625243 42.135 0.839 1.450 2939436 42.129 0.842 1.545 3655349 42.129 8.256 1.450 2271507 42.149 8.258 1.545 2587832 25.018 8.248 0.848 628917 23.344 4.254 0.805 3469734 23.390 8.259 0.806 938390 23.340 1.510 0.806 3037804 27.008 8.253 1.530 1742071 56.273 8.258 4.167 2201287 56.297 2.174 4.169 1486570 56.324 1.872 4.166 4519851 56.402 8.485 4.171 3745723 29.862 8.258 1.869 3309108 29.828 4.163 1.869 2347355 35.384 8.256 2.197 702307 35.383 4.166 2.194 522058 55.191 8.500 4.611 2293454 28.857 8.528 3.079 695762 55.240 3.182 4.634 8841278 29.148 8.572 3.197 431246 29.497 8.409 3.212 388005 ; loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Encoding_code _Spectral_dim.Encoded_reduced_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 1H 1 H . 6898.236 . . . 15338 2 2 13C 13 C . 12066.365 . . . 15338 2 3 1H 1 'Aliphatic H' . 11001.100 . . . 15338 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 15338 _Spectral_peak_list.ID 3 _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.Experiment_ID 13 _Spectral_peak_list.Experiment_name '3D 1H-13C NOESY' _Spectral_peak_list.Number_of_spectral_dimensions 3 _Spectral_peak_list.Details . _Spectral_peak_list.Text_data_format text _Spectral_peak_list.Text_data ; w1 w2 w3 Data Height 64.048 3.720 4.543 487617 41.237 0.252 2.897 453044 41.356 1.801 2.899 475273 41.296 1.834 2.717 525004 44.289 2.129 2.921 537077 44.267 2.135 2.628 331882 44.305 2.333 2.925 703712 44.300 2.342 2.629 998174 56.258 5.242 4.440 1132701 32.251 6.971 1.351 298240 32.272 7.663 3.313 1113993 32.284 7.662 2.975 1391129 72.218 0.857 4.138 256725 54.887 2.609 4.170 693892 29.946 1.412 1.901 750119 14.394 2.712 0.633 430554 32.081 1.360 2.792 471897 63.696 0.806 4.271 255646 56.240 1.255 4.438 2057578 42.923 0.439 2.554 745983 43.000 0.452 2.524 648935 25.776 2.555 0.435 786994 24.865 3.208 0.806 663131 24.768 2.397 0.926 423298 24.761 2.556 0.929 1342386 24.685 6.931 0.920 1121511 22.834 6.736 0.239 291898 19.500 1.876 0.775 605599 20.628 7.259 1.289 629547 56.643 4.314 4.889 411342 56.701 1.523 4.890 221452 58.301 7.667 4.997 685982 63.697 0.711 4.585 337287 54.235 2.801 4.461 323218 45.411 1.295 3.681 333490 45.407 7.262 2.920 590138 45.458 7.261 3.688 534306 45.570 6.930 3.696 169968 45.250 1.289 2.922 377046 51.000 1.196 4.606 255872 61.261 1.282 4.560 528240 56.264 1.655 5.038 439211 56.312 1.814 5.043 292936 55.566 6.932 4.616 759111 55.188 7.232 4.612 555855 58.026 1.671 4.374 351229 58.440 2.828 4.383 254841 60.205 6.734 3.914 236593 64.814 1.702 2.792 267698 64.868 1.851 2.790 362440 64.663 4.343 2.787 167211 58.200 4.464 4.677 180518 54.029 4.688 4.458 175880 53.212 4.536 4.305 380443 50.739 2.144 3.639 1669668 50.753 2.143 3.841 1259368 50.625 2.433 3.634 353570 50.810 2.434 3.845 204655 50.684 1.780 3.838 753252 50.810 1.780 3.631 718307 50.661 0.526 3.838 357932 50.879 0.527 3.646 228249 51.276 1.821 4.382 798225 51.277 0.748 4.378 682437 51.224 0.590 4.385 431210 51.318 0.594 3.364 348667 51.210 0.747 3.366 908300 51.220 1.813 3.367 866548 51.235 2.341 3.365 245663 51.165 2.328 4.377 138067 50.907 7.194 4.006 186376 54.907 2.220 4.170 3070677 32.877 4.172 2.210 1269937 55.834 1.912 4.445 1531668 55.792 2.038 4.447 1888986 55.981 0.629 4.441 264079 30.480 4.461 1.905 290332 30.363 4.453 2.034 272998 30.033 0.916 1.887 364126 30.338 0.944 2.024 260588 30.300 1.411 1.904 613789 30.304 1.410 2.023 506367 35.512 0.928 2.220 292858 35.550 0.921 2.294 306083 35.483 1.409 2.222 587455 35.489 1.400 2.300 443518 60.573 1.602 4.305 1917451 60.580 1.042 4.305 1168038 60.775 0.793 4.309 2666336 39.479 4.307 1.610 519071 39.501 0.636 1.609 1491607 39.541 1.047 1.609 730054 39.650 1.184 1.613 549991 39.443 0.401 1.610 904971 39.474 0.787 1.610 1770218 14.486 1.040 0.631 2027781 14.482 1.557 0.630 3112516 14.490 2.559 0.628 526024 14.523 1.223 0.630 743891 26.757 4.311 1.038 312318 26.790 4.294 1.528 432592 26.703 0.640 1.037 2211972 26.716 0.642 1.533 2542740 26.705 1.044 1.533 6979808 26.681 1.542 1.038 7072749 26.716 0.786 1.037 1608927 26.768 0.417 1.037 386516 26.854 0.792 1.523 3195575 18.205 4.317 0.785 776694 18.270 1.614 0.771 2242206 18.374 0.400 0.779 4322119 59.461 3.614 4.544 1557657 59.446 0.919 4.544 2556222 59.458 4.307 4.544 1216503 59.406 0.406 4.536 388562 59.443 1.509 4.542 985284 71.303 0.923 3.607 3849174 71.216 4.494 3.603 353677 21.627 3.614 0.918 3031344 21.664 4.305 0.917 994277 56.738 2.789 3.976 908289 56.740 3.168 3.978 2039730 56.716 3.542 3.979 1375612 56.755 1.762 3.979 436350 56.744 0.398 3.978 1356297 56.755 0.813 3.978 1036210 56.889 1.516 3.980 318006 31.989 3.983 2.786 464521 32.084 3.990 3.135 354593 31.754 0.418 2.805 371634 31.898 0.396 3.140 181900 31.931 0.816 3.133 677225 63.859 2.195 4.258 3013982 63.813 3.172 4.258 278341 63.696 0.806 4.271 255646 63.900 0.900 4.260 191158 63.807 1.901 4.264 2774683 63.900 1.778 4.260 1376680 32.126 4.250 2.189 942040 32.326 0.925 2.202 340714 32.100 4.258 1.925 1067208 50.464 3.981 3.178 1020192 50.498 3.983 3.539 943116 50.459 1.916 3.173 385045 50.473 1.911 3.547 274991 50.473 2.196 3.174 263010 50.500 2.199 3.544 308255 50.489 3.181 3.541 2511859 50.497 3.544 3.179 2302866 50.528 1.749 3.179 1234710 50.500 1.756 3.542 1174225 50.522 0.820 3.177 398418 50.478 0.821 3.537 340624 50.583 7.289 3.182 198922 50.462 7.266 3.539 354870 50.505 0.384 3.179 1043249 50.462 0.389 3.542 731892 27.087 3.182 1.750 905164 27.175 3.548 1.749 776313 27.005 0.800 1.748 939631 27.170 0.922 1.740 1100593 27.171 7.275 1.746 387156 27.188 0.387 1.753 713094 64.896 2.420 3.812 1066240 64.897 0.786 3.812 3653566 64.888 0.929 3.812 3309583 32.288 3.815 2.417 616800 32.329 0.930 2.415 2954386 32.306 0.786 2.415 3808518 21.164 3.814 0.778 2085470 21.176 2.418 0.778 4129571 21.221 1.767 0.931 913015 21.252 3.818 0.929 2084531 21.261 2.417 0.929 3517405 20.961 7.256 0.932 1015377 58.747 2.436 4.550 1852109 58.763 2.986 4.549 2009370 31.953 2.989 2.431 3662279 31.984 1.093 2.428 450954 31.988 1.101 2.984 531067 31.970 2.437 2.982 3653842 56.781 3.613 4.470 1432744 56.743 0.921 4.469 1311674 56.754 3.373 4.469 1291586 56.781 3.478 4.470 1059186 26.018 0.922 3.358 203433 26.050 0.930 3.480 157851 25.918 4.478 3.362 174904 25.922 4.473 3.453 205396 25.941 7.060 3.365 167656 25.828 7.072 3.442 152311 55.521 0.925 4.777 321207 55.464 3.321 4.771 1337333 55.492 3.547 4.771 930139 55.547 7.451 4.774 422661 55.700 1.393 4.770 269645 29.780 3.320 3.541 3986720 29.788 3.544 3.316 4096628 29.918 7.441 3.323 216293 53.240 0.922 4.304 1856238 53.230 1.404 4.303 4361327 18.625 0.925 1.398 1554960 18.639 4.306 1.397 1996274 53.429 1.184 4.619 1947538 53.378 0.815 4.620 2767959 53.451 1.485 4.616 1976091 44.165 1.465 1.172 3695262 44.165 0.417 1.178 1000868 44.353 0.424 1.464 1343798 44.179 0.809 1.170 1058650 44.100 0.793 1.458 1161839 44.087 1.187 1.451 3860082 26.341 3.983 0.400 438272 26.288 2.805 0.400 314374 26.355 1.505 0.407 4122486 26.220 1.210 0.410 3686518 26.309 3.171 0.401 348685 26.344 7.298 0.398 155023 26.294 0.806 0.404 3985198 26.242 7.062 0.402 428256 24.273 3.979 0.810 528727 24.606 2.798 0.807 3543480 24.409 3.142 0.811 663220 24.471 1.509 0.810 3363552 24.292 7.277 0.809 638258 24.541 1.192 0.809 2266462 24.332 7.064 0.809 426875 26.716 0.410 1.520 3507002 54.573 2.365 4.579 1055741 54.700 2.476 4.580 328047 54.577 2.102 4.582 3399369 30.309 1.166 2.093 282020 30.403 3.153 2.100 617487 56.286 0.432 4.438 398343 56.201 1.418 4.440 1775790 56.231 1.782 4.439 1270026 56.258 5.242 4.440 1132701 56.239 2.538 4.441 430886 31.697 4.437 1.426 136854 31.758 4.441 1.775 220103 31.810 1.440 1.778 5949500 31.791 1.783 1.438 4951746 31.704 2.519 1.433 637658 31.717 2.528 1.774 633917 43.000 0.614 2.515 232508 42.978 0.626 2.552 346854 42.922 1.777 2.542 477018 43.000 1.778 2.520 443983 42.891 1.302 2.544 1598482 43.000 1.303 2.507 1540473 27.600 2.548 1.293 1207150 27.600 2.548 1.335 962424 51.800 1.320 4.841 351159 51.911 2.669 4.843 1971126 51.802 2.544 4.845 4839916 39.214 1.195 2.540 218337 39.131 1.191 2.662 165986 47.176 3.565 3.997 5432668 47.162 4.003 3.559 3958185 53.699 2.920 4.603 2531739 53.622 0.436 4.605 1316457 60.329 4.145 5.124 1725639 60.316 1.181 5.125 2318306 60.321 0.437 5.125 482146 60.327 1.363 5.125 1148680 72.258 5.134 4.137 627457 72.254 1.177 4.137 4331405 72.375 2.470 4.135 349349 21.348 5.138 1.171 380024 21.441 4.147 1.169 2476646 21.422 2.468 1.170 406205 50.344 4.443 5.233 690086 50.234 1.217 5.238 3000071 50.324 0.439 5.236 389654 24.026 1.447 1.214 1583830 23.922 0.423 1.213 4592269 23.987 0.802 1.214 1704695 23.921 5.242 1.214 1164806 23.886 2.461 1.210 665529 23.947 3.173 1.213 301167 23.865 7.068 1.215 437275 54.557 1.193 5.555 282963 54.509 3.154 5.552 1700124 54.531 7.078 5.555 312564 31.815 2.105 3.143 938442 31.834 5.560 3.144 999568 31.796 7.083 3.143 739552 57.900 1.178 4.686 405905 57.953 0.812 4.685 4194286 57.953 1.499 4.689 304302 57.892 2.861 4.683 1766952 31.758 7.290 2.836 517963 58.071 7.081 4.124 958622 58.093 2.154 4.123 3460164 58.098 2.454 4.125 1559281 34.743 7.077 2.450 530873 34.807 4.126 2.450 613494 66.709 4.478 3.907 225830 66.686 1.100 3.904 2693191 69.029 3.909 4.486 465978 68.976 1.098 4.484 4220598 21.696 2.436 1.091 415509 21.674 2.986 1.091 398743 21.680 8.677 1.091 412702 21.681 3.908 1.093 1571988 21.682 4.487 1.093 902683 61.996 1.104 3.889 170431 61.908 2.634 3.873 405131 61.986 2.891 3.876 660372 30.326 3.885 2.619 175518 30.373 3.868 2.887 324751 30.392 2.633 2.887 2902158 30.350 2.891 2.629 2494316 30.402 0.977 2.887 330997 30.396 1.163 2.623 483031 30.401 1.148 2.886 571135 30.397 1.471 2.888 353611 52.432 8.463 3.819 674052 52.434 1.373 3.821 4194798 16.054 8.460 1.369 288869 16.066 3.829 1.369 3456279 54.393 0.967 4.455 1407588 54.302 1.175 4.454 2544640 24.672 2.891 0.936 304223 24.740 7.270 0.936 532438 52.917 1.184 5.601 388946 52.930 2.400 5.601 1497087 52.930 2.475 5.601 1500270 52.845 7.067 5.607 284715 53.112 3.155 5.600 252549 44.239 5.596 2.389 668987 44.229 5.601 2.471 700329 56.679 2.455 4.890 875958 56.670 3.180 4.891 1180172 56.677 7.067 4.892 914336 56.730 0.832 4.898 367363 42.923 1.213 3.170 386284 42.965 2.455 3.177 3190016 42.984 3.180 2.452 2961384 42.957 7.063 2.452 1190326 42.983 7.064 3.177 945084 42.900 0.399 2.444 548396 42.899 0.386 3.174 434965 43.084 0.827 2.451 837023 42.947 0.825 3.172 921044 58.156 5.132 4.753 427984 58.178 1.176 4.748 1051385 58.192 3.925 4.748 2497824 53.014 1.504 5.198 718502 53.033 0.544 5.196 1930374 53.095 4.353 5.197 394511 53.063 0.829 5.199 334099 53.064 1.333 5.195 1465226 25.846 6.957 0.437 311466 25.848 1.325 0.433 2599756 23.771 5.199 0.539 697892 23.645 6.948 0.559 284391 23.781 4.347 0.539 629123 23.799 1.342 0.546 4103688 54.171 1.825 4.675 2351915 54.140 1.952 4.676 1667794 53.877 2.134 4.694 2360934 31.860 0.789 1.817 1043932 31.837 3.748 1.821 312489 31.805 3.714 1.946 318007 34.172 1.829 2.097 1972164 34.207 1.828 2.227 1988414 34.122 0.527 2.101 745484 34.046 0.533 2.229 753474 34.200 0.790 2.102 1054849 34.083 0.790 2.230 542340 50.817 0.948 3.995 2766096 50.900 8.750 3.998 226868 50.823 0.518 3.992 299164 50.796 -0.600 3.995 1024391 50.863 5.178 3.999 420601 50.679 6.948 3.994 534110 20.405 3.999 0.944 2147740 20.469 1.458 0.942 1185201 20.419 -0.599 0.944 3364487 20.486 7.214 0.941 1110321 20.450 6.922 0.952 1740124 52.729 1.630 4.556 1121748 52.700 0.811 4.551 1588461 52.756 0.531 4.551 2896694 44.265 1.647 0.811 3850814 44.310 0.542 0.807 1521335 44.265 0.530 1.646 786320 44.280 1.468 0.809 1313906 44.234 4.050 0.810 611015 44.255 4.048 1.649 395413 44.301 2.377 0.794 304374 44.250 2.359 1.643 455944 44.351 2.545 0.807 278519 44.246 2.547 1.645 589338 44.263 0.810 1.645 3763510 25.749 1.644 0.701 1511481 25.691 4.052 0.699 312084 25.800 2.051 0.702 734227 25.878 1.453 0.702 2753516 21.494 1.951 0.525 812427 21.521 2.109 0.523 1109406 21.400 2.243 0.518 560756 21.450 1.653 0.531 800726 21.519 1.449 0.524 2314156 56.716 7.260 4.302 1374719 56.747 2.508 4.303 1669592 63.715 2.328 4.277 2428435 51.247 3.368 4.379 995009 51.244 4.369 3.370 678194 51.242 2.798 3.363 657609 51.239 2.802 4.384 394043 56.287 1.149 4.593 1215941 40.306 1.151 1.711 4054348 40.306 1.718 1.146 3724836 58.292 2.981 4.996 1314978 58.301 3.317 4.997 1384630 58.160 1.457 5.002 208418 58.454 2.010 4.999 174428 58.213 2.439 4.999 201550 32.229 2.435 3.320 368006 57.956 0.809 4.047 1508324 57.943 1.633 4.047 777181 57.927 0.529 4.052 314706 57.945 1.498 4.046 1476229 57.967 2.034 4.047 2876333 27.336 0.702 2.034 347657 27.402 1.475 2.025 2188110 27.275 4.053 2.019 751250 27.348 3.078 2.030 699125 27.660 4.048 1.429 409607 27.544 4.045 1.514 415603 27.567 2.021 1.429 2170365 27.591 2.025 1.511 2009790 27.894 3.078 1.429 1591850 27.839 3.076 1.512 1529036 53.787 2.437 4.698 1201224 53.808 3.645 4.699 965727 53.789 3.846 4.699 1482071 53.812 0.518 4.688 566937 63.640 1.921 4.579 916540 63.605 2.279 4.580 1593306 63.636 1.778 4.579 699098 63.671 2.160 4.579 517225 63.629 0.527 4.580 3438564 63.634 0.783 4.582 325115 63.555 1.614 4.578 310425 63.668 1.467 4.581 339241 28.100 3.640 1.772 500438 27.950 3.844 1.771 492180 27.987 3.646 2.148 1042902 28.002 3.844 2.151 755488 54.029 0.809 4.458 2448760 54.044 1.476 4.459 2377801 28.022 0.948 0.503 1960389 27.996 4.343 0.503 241662 28.021 0.803 0.502 2904376 27.950 1.584 0.502 2346530 28.010 1.478 0.502 2363414 28.037 2.893 0.503 800354 28.039 6.915 0.501 718924 27.986 1.200 0.501 384746 28.005 1.814 0.503 864964 28.041 -0.599 0.502 2349453 28.027 0.255 0.502 2515966 28.029 2.730 0.503 1470321 25.030 4.347 0.794 313316 25.079 4.460 0.804 401018 25.019 1.822 0.805 990998 55.186 2.133 4.483 1948054 55.243 2.318 4.477 2067160 55.119 2.445 4.481 1391616 62.020 1.954 4.255 890616 61.980 0.673 4.256 2227608 61.999 0.985 4.255 2190265 62.109 5.152 4.260 307606 62.154 6.905 4.255 465643 62.225 6.742 4.248 202904 32.006 0.983 1.947 2846148 32.014 0.678 1.949 2950413 21.420 4.258 0.670 982105 21.416 1.954 0.670 3275798 21.367 0.979 0.670 4783236 21.393 1.328 0.674 709923 21.431 2.870 0.670 527724 21.457 6.909 0.666 325939 21.419 6.732 0.669 574110 20.896 4.256 0.984 1267415 20.857 1.954 0.984 3692910 20.794 6.732 0.979 1934519 53.377 1.259 4.496 2208265 53.286 0.570 4.500 3386476 25.356 1.468 0.535 1362479 25.221 1.290 0.533 1463027 25.382 2.385 0.532 439758 25.342 2.618 0.533 855576 25.386 2.930 0.533 462476 25.249 6.930 0.536 348296 25.310 7.254 0.526 167133 23.190 2.288 0.575 672136 23.212 4.506 0.576 382577 23.205 2.441 0.574 289877 55.700 1.661 4.829 1799334 55.516 1.738 4.831 2076474 55.503 1.269 4.833 1670561 55.450 4.568 4.836 216863 55.566 0.557 4.833 699984 55.502 0.723 4.833 729778 51.793 1.292 4.528 5588094 20.639 4.534 1.288 753371 20.607 2.902 1.289 362265 59.596 1.303 4.069 219637 59.629 2.887 4.073 1204608 59.625 3.063 4.071 2337548 45.427 3.665 4.067 10106155 45.421 4.071 3.659 8508505 50.936 1.378 4.615 5820260 50.773 0.555 4.617 178518 50.947 0.739 4.611 460497 21.244 4.618 1.374 322227 61.267 1.786 4.563 1492914 61.279 0.558 4.563 2410035 61.273 0.729 4.563 2234943 21.198 1.788 0.547 3694872 20.989 6.911 0.553 255229 21.141 6.728 0.551 725660 21.379 4.567 0.530 488890 20.738 1.276 0.727 473092 20.849 1.785 0.727 2586850 52.034 0.938 5.018 362286 52.147 0.553 5.017 421596 52.095 2.398 5.018 1290422 52.103 2.543 5.017 2135104 52.097 6.918 5.020 477405 57.123 4.259 5.146 517949 57.342 0.664 5.150 302806 57.275 0.522 5.147 623774 57.523 1.346 5.163 247572 57.448 2.707 5.156 1776320 57.172 2.906 5.143 830444 57.436 6.926 5.155 1693895 57.451 0.962 5.155 657588 57.332 1.468 5.151 392354 41.287 0.514 2.893 764139 41.241 0.815 2.711 743597 41.292 1.486 2.716 658947 41.349 6.913 2.903 901646 41.308 0.507 2.716 1076037 41.204 6.931 2.721 1571455 56.350 0.927 5.043 658740 56.243 0.804 5.043 255297 56.252 0.561 5.037 357071 56.334 2.628 5.042 1321085 56.317 2.932 5.042 892573 56.294 6.931 5.043 961290 44.300 0.945 2.625 572380 44.454 0.930 2.927 250439 44.296 0.546 2.622 941203 44.350 0.552 2.925 656925 44.294 6.933 2.624 1024872 44.357 6.934 2.925 1061883 44.357 6.934 2.925 1061883 57.922 2.137 4.688 321289 58.076 0.548 4.685 343096 57.900 2.754 4.686 2153343 58.033 2.519 4.684 338699 56.674 6.935 4.302 333932 51.954 2.993 4.853 1868272 39.200 2.145 2.528 693299 39.432 2.144 2.988 417649 39.431 2.532 2.987 8927233 39.427 2.991 2.525 9041210 45.022 3.444 3.994 3697321 45.015 4.000 3.439 2963084 59.451 7.148 4.618 973049 59.311 2.988 4.605 874074 59.472 3.375 4.617 1075557 29.953 7.150 3.368 192309 30.030 2.991 3.367 2270491 30.040 3.373 2.985 1508832 30.031 0.602 2.988 525644 30.090 0.596 3.369 731914 45.452 2.927 3.690 4929956 45.452 3.696 2.923 3963686 45.358 1.657 3.691 174143 55.565 0.928 4.616 2279480 55.596 1.660 4.614 3224987 24.764 1.652 0.932 6455410 56.860 0.598 4.206 2730331 56.871 1.185 4.207 298565 56.855 0.743 4.206 2889508 9.393 2.761 0.590 798112 9.367 2.988 0.590 678790 9.363 4.210 0.589 1641604 9.372 1.189 0.589 1924365 9.431 3.371 0.590 870670 9.369 1.826 0.590 3389428 18.049 3.361 0.738 625389 18.000 4.366 0.741 302230 18.044 4.214 0.739 1220612 18.067 1.192 0.742 966543 18.114 1.661 0.742 1840696 17.888 3.157 0.739 236897 18.067 2.795 0.739 1021201 18.092 -0.597 0.747 419533 18.060 0.250 0.743 2916072 18.059 1.823 0.740 3598566 58.105 3.784 4.380 1716640 58.105 4.077 4.378 3065778 63.371 4.384 3.776 675544 63.310 4.381 4.072 1016956 60.334 6.913 3.910 412741 60.309 2.086 3.913 2592665 60.346 1.727 3.914 1136671 60.310 1.359 3.915 499342 60.237 -0.601 3.919 246502 60.333 0.248 3.913 2449280 57.749 1.834 4.186 3772191 57.869 1.459 4.186 1311837 64.906 3.364 2.790 466738 64.861 0.515 2.792 605811 64.882 0.747 2.790 1307918 64.902 1.362 2.792 907601 64.886 -0.600 2.791 1786662 64.895 0.249 2.792 2116199 32.058 3.922 1.349 280482 32.185 2.803 1.355 571794 32.132 -0.600 1.351 2353714 32.122 0.249 1.352 2423421 32.141 7.207 1.355 527171 21.047 3.995 -0.605 566880 21.029 0.949 -0.604 2518217 21.036 0.512 -0.603 2064047 21.080 0.779 -0.606 574971 21.049 2.797 -0.603 1222454 21.031 1.360 -0.603 2497956 21.033 0.250 -0.604 3752067 21.005 7.214 -0.602 502170 20.981 6.955 -0.605 753075 22.609 0.943 0.247 400242 22.821 0.514 0.246 1867697 22.761 1.813 0.246 807540 22.781 0.750 0.246 2210232 22.784 3.922 0.246 1409808 22.758 2.797 0.247 1555417 22.776 1.357 0.246 2572409 22.776 -0.600 0.246 3936342 22.764 6.918 0.247 826095 51.007 -0.600 4.827 311743 51.119 2.353 4.828 2038049 39.118 0.790 2.346 605105 39.118 0.798 2.547 728751 39.123 1.645 2.347 835552 39.134 1.652 2.545 1028124 39.337 -0.603 2.342 160458 39.270 -0.602 2.538 147259 57.844 3.999 5.168 1238746 57.844 3.999 5.168 1238746 57.874 -0.601 5.167 386752 57.678 0.795 5.165 443174 41.297 0.246 2.718 233362 21.315 4.527 0.805 270426 21.329 2.060 0.804 3546417 19.352 2.061 0.777 3585320 61.194 5.203 4.351 484868 61.175 0.545 4.347 1826799 61.139 0.390 4.340 833730 61.171 1.347 4.347 913895 61.154 0.827 4.344 3131411 13.017 3.539 0.377 276712 12.995 3.183 0.374 1231006 13.077 7.285 0.374 215726 12.938 7.074 0.376 388281 12.987 1.696 0.375 1670201 12.985 1.350 0.373 1655054 12.992 0.822 0.374 5221490 27.850 4.350 0.837 197664 17.757 2.455 0.823 382254 17.779 3.179 0.820 844238 17.802 7.068 0.819 816874 17.800 4.348 0.817 670159 17.788 1.684 0.820 3362165 17.800 0.390 0.826 3287918 17.800 1.357 0.821 549487 57.536 3.733 4.543 2611090 54.089 2.716 4.713 4144019 56.152 2.091 4.310 2496470 56.299 2.304 4.309 2412504 55.033 0.809 4.250 2905417 23.267 4.253 0.801 1499747 23.300 1.518 0.800 1734637 55.115 3.178 4.633 5356653 ; loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Encoding_code _Spectral_dim.Encoded_reduced_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 1H 1 H . 6898.236 . . . 15338 3 2 13C 13 C . 12066.365 . . . 15338 3 3 1H 1 'Aliphatic H' . 11001.100 . . . 15338 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 15338 _Spectral_peak_list.ID 4 _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.Experiment_ID 14 _Spectral_peak_list.Experiment_name '3D aromatic 1H-13C NOESY' _Spectral_peak_list.Number_of_spectral_dimensions 3 _Spectral_peak_list.Details . _Spectral_peak_list.Text_data_format text _Spectral_peak_list.Text_data ; w1 w2 w3 Data Height 131.489 1.671 7.279 82894 131.457 1.659 6.941 153442 133.148 0.264 6.929 181766 133.197 1.751 6.927 72661 117.525 -0.594 6.748 64983 117.599 1.742 6.742 114468 117.565 1.944 6.745 105503 133.140 -0.594 6.928 55148 131.332 0.850 7.291 87216 119.680 4.150 7.094 125126 119.926 3.004 7.471 56286 137.466 2.994 7.676 380356 137.460 3.325 7.675 215414 137.437 1.155 7.663 61558 119.433 0.941 7.071 57460 119.461 3.489 7.079 73990 119.916 3.341 7.467 52046 119.916 3.341 7.467 52046 119.762 3.551 7.464 57034 119.919 1.112 7.468 77656 135.263 1.109 8.692 135745 119.778 2.147 7.095 108482 119.806 3.167 7.093 215408 119.767 4.140 7.093 130486 119.729 2.461 7.091 141228 135.809 3.837 8.474 129513 135.829 1.388 8.475 101005 131.513 0.948 7.276 125787 131.891 2.473 7.074 144263 131.892 3.189 7.078 128836 131.826 0.402 7.085 84738 131.835 0.840 7.081 179995 133.192 0.531 6.927 212991 133.120 1.484 6.930 144790 133.080 0.704 6.928 72302 133.135 2.734 6.928 226116 133.121 2.916 6.925 239081 133.115 6.747 6.927 1229812 133.147 0.980 6.928 417808 117.512 2.086 6.746 92157 117.607 0.705 6.743 142281 117.536 0.981 6.746 573483 117.516 0.567 6.745 155942 117.540 6.922 6.745 1305353 131.475 0.566 6.946 161683 131.548 2.633 6.936 264252 131.462 2.945 6.941 231076 131.571 0.573 7.278 83617 131.467 2.632 7.285 89084 131.481 2.931 7.280 124692 131.506 2.514 7.280 142402 129.444 -0.583 7.001 79451 129.449 7.220 7.002 619953 131.541 1.333 6.954 177871 131.548 2.723 6.952 239121 131.510 0.948 6.946 326819 131.620 -0.585 6.954 72171 131.498 0.950 7.225 162661 131.556 1.362 7.221 135494 131.546 -0.595 7.221 107412 131.467 2.721 7.220 108410 ; loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Encoding_code _Spectral_dim.Encoded_reduced_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 1H 1 H . 6898.236 . . . 15338 4 2 13C 13 C . 4524.119 . . . 15338 4 3 1H 1 'Aromatic H' . 11001.100 . . . 15338 4 stop_ save_