data_16656 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 16656 _Entry.Title ; Solution NMR structure of the Q251Q8_DESHY(21-82) protein from Desulfitobacterium Hafniense. Northeast Structural Genomics Consortium Target DhR8C. ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2009-12-23 _Entry.Accession_date 2009-12-23 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.0.9.13 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype 'NMR, 20 STRUCTURES' _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 Yunhuang Yang . . . 16656 2 Theresa Ramelot . A. . 16656 3 John Cort . R. . 16656 4 Huang Wang . . . 16656 5 Colleen Ciccosanti . . . 16656 6 Erica Foote . L. . 16656 7 Mei Jiang . . . 16656 8 Haleema Janjua . . . 16656 9 Thomas Acton . B. . 16656 10 Rong Xiao . . . 16656 11 John Everett . K. . 16656 12 Gaetano Montelione . T. . 16656 13 Michael Kennedy . A. . 16656 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 . 'PSI, Protein Structure Initiative' 'Northeast Structural Genomics Consortium' . 16656 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'Desulfitobacterium Hafniense' . 16656 'YabP family' . 16656 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 16656 spectral_peak_list 4 16656 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 289 16656 '15N chemical shifts' 69 16656 '1H chemical shifts' 482 16656 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 . . 2010-06-03 2009-12-23 update BMRB 'edit entity/assembly' 16656 1 . . 2010-01-19 2009-12-23 original author 'original release' 16656 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2KS0 'BMRB Entry Tracking System' 16656 stop_ save_ ############### # Citations # ############### save_YabP_family _Citation.Sf_category citations _Citation.Sf_framecode YabP_family _Citation.Entry_ID 16656 _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 'Solution NMR structure of the Q251Q8_DESHY(21-82) protein from Desulfitobacterium Hafniense. Northeast Structural Genomics Consortium Target DhR8C.' _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev 'Not known' _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 Yunhuang Yang . . . 16656 1 2 Theresa Ramelot . A. . 16656 1 3 John Cort . R. . 16656 1 4 Huang Wang . . . 16656 1 5 Colleen Ciccosanti . . . 16656 1 6 Erica Foote . L. . 16656 1 7 Mei Jiang . . . 16656 1 8 Haleema Janjua . . . 16656 1 9 Thomas Acton . B. . 16656 1 10 Rong Xiao . . . 16656 1 11 John Everett . K. . 16656 1 12 Gaetano Montelione . T. . 16656 1 13 Michael Kennedy . A. . 16656 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'Desulfitobacterium Hafniense' 16656 1 Q251Q8_DESHY(21-82) 16656 1 'Solution NMR' 16656 1 'YabP family' 16656 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 16656 _Assembly.ID 1 _Assembly.Name Q251Q8_DESHY _Assembly.BMRB_code . _Assembly.Number_of_components 2 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass 13583.6 _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 'entity, chain 1' 1 $entity A . yes native no no . . . 16656 1 2 'entity, chain 2' 1 $entity B . yes native no no . . . 16656 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity _Entity.Sf_category entity _Entity.Sf_framecode entity _Entity.Entry_ID 16656 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name Q251Q8_DESHY _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID 'A and B' _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; MDNRQFLSLTGVSKVQSFDP KEILLETIQGVLSIKGEKLG IKHLDLKAGQVEVEGLIDAL VYPLEHHHHHH ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details 'residues 21-82 of Q251Q8_DESHY(21-82) protein from Desulfitobacterium Hafniense, preceded by non-native N-terminal Met and followed by 8 non-native C-terminal residues (LEHHHHHH)' _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 71 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 13583.6 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-25 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no BMRB 16961 . Dsy0195(21-82)_protein . . . . . 100.00 71 100.00 100.00 3.37e-41 . . . . 16656 1 2 no PDB 2KS0 . "Solution Nmr Structure Of The Q251q8_deshy(21-82) Protein From Desulfitobacterium Hafniense, Northeast Structural Genomics Cons" . . . . . 100.00 71 100.00 100.00 3.37e-41 . . . . 16656 1 3 no PDB 2KYI . "Solution Nmr Structure Of Dsy0195(21-82) Protein From Desulfitobacterium Hafniense. Northeast Structural Genomics Consortium Ta" . . . . . 100.00 71 100.00 100.00 3.37e-41 . . . . 16656 1 4 no PDB 3IPF . "Crystal Structure Of The Q251q8_deshy Protein From Desulfitobacterium Hafniense. Northeast Structural Genomics Consortium Targe" . . . . . 100.00 71 100.00 100.00 3.37e-41 . . . . 16656 1 5 no DBJ BAE81984 . "hypothetical protein [Desulfitobacterium hafniense Y51]" . . . . . 88.73 97 100.00 100.00 3.61e-35 . . . . 16656 1 6 no EMBL CDX00176 . "Sporulation protein YabP [Desulfitobacterium hafniense]" . . . . . 88.73 89 100.00 100.00 2.07e-35 . . . . 16656 1 7 no GB ACL18206 . "sporulation protein YabP [Desulfitobacterium hafniense DCB-2]" . . . . . 88.73 89 100.00 100.00 2.07e-35 . . . . 16656 1 8 no GB EHL08222 . "sporulation protein YabP [Desulfitobacterium hafniense DP7]" . . . . . 88.73 97 100.00 100.00 3.61e-35 . . . . 16656 1 9 no REF WP_015942592 . "sporulation protein YabP [Desulfitobacterium hafniense]" . . . . . 88.73 89 100.00 100.00 2.07e-35 . . . . 16656 1 stop_ loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'YabP family' 16656 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 . 16656 1 2 21 ASP . 16656 1 3 22 ASN . 16656 1 4 23 ARG . 16656 1 5 24 GLN . 16656 1 6 25 PHE . 16656 1 7 26 LEU . 16656 1 8 27 SER . 16656 1 9 28 LEU . 16656 1 10 29 THR . 16656 1 11 30 GLY . 16656 1 12 31 VAL . 16656 1 13 32 SER . 16656 1 14 33 LYS . 16656 1 15 34 VAL . 16656 1 16 35 GLN . 16656 1 17 36 SER . 16656 1 18 37 PHE . 16656 1 19 38 ASP . 16656 1 20 39 PRO . 16656 1 21 40 LYS . 16656 1 22 41 GLU . 16656 1 23 42 ILE . 16656 1 24 43 LEU . 16656 1 25 44 LEU . 16656 1 26 45 GLU . 16656 1 27 46 THR . 16656 1 28 47 ILE . 16656 1 29 48 GLN . 16656 1 30 49 GLY . 16656 1 31 50 VAL . 16656 1 32 51 LEU . 16656 1 33 52 SER . 16656 1 34 53 ILE . 16656 1 35 54 LYS . 16656 1 36 55 GLY . 16656 1 37 56 GLU . 16656 1 38 57 LYS . 16656 1 39 58 LEU . 16656 1 40 59 GLY . 16656 1 41 60 ILE . 16656 1 42 61 LYS . 16656 1 43 62 HIS . 16656 1 44 63 LEU . 16656 1 45 64 ASP . 16656 1 46 65 LEU . 16656 1 47 66 LYS . 16656 1 48 67 ALA . 16656 1 49 68 GLY . 16656 1 50 69 GLN . 16656 1 51 70 VAL . 16656 1 52 71 GLU . 16656 1 53 72 VAL . 16656 1 54 73 GLU . 16656 1 55 74 GLY . 16656 1 56 75 LEU . 16656 1 57 76 ILE . 16656 1 58 77 ASP . 16656 1 59 78 ALA . 16656 1 60 79 LEU . 16656 1 61 80 VAL . 16656 1 62 81 TYR . 16656 1 63 82 PRO . 16656 1 64 . LEU . 16656 1 65 . GLU . 16656 1 66 . HIS . 16656 1 67 . HIS . 16656 1 68 . HIS . 16656 1 69 . HIS . 16656 1 70 . HIS . 16656 1 71 . HIS . 16656 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 16656 1 . ASP 2 2 16656 1 . ASN 3 3 16656 1 . ARG 4 4 16656 1 . GLN 5 5 16656 1 . PHE 6 6 16656 1 . LEU 7 7 16656 1 . SER 8 8 16656 1 . LEU 9 9 16656 1 . THR 10 10 16656 1 . GLY 11 11 16656 1 . VAL 12 12 16656 1 . SER 13 13 16656 1 . LYS 14 14 16656 1 . VAL 15 15 16656 1 . GLN 16 16 16656 1 . SER 17 17 16656 1 . PHE 18 18 16656 1 . ASP 19 19 16656 1 . PRO 20 20 16656 1 . LYS 21 21 16656 1 . GLU 22 22 16656 1 . ILE 23 23 16656 1 . LEU 24 24 16656 1 . LEU 25 25 16656 1 . GLU 26 26 16656 1 . THR 27 27 16656 1 . ILE 28 28 16656 1 . GLN 29 29 16656 1 . GLY 30 30 16656 1 . VAL 31 31 16656 1 . LEU 32 32 16656 1 . SER 33 33 16656 1 . ILE 34 34 16656 1 . LYS 35 35 16656 1 . GLY 36 36 16656 1 . GLU 37 37 16656 1 . LYS 38 38 16656 1 . LEU 39 39 16656 1 . GLY 40 40 16656 1 . ILE 41 41 16656 1 . LYS 42 42 16656 1 . HIS 43 43 16656 1 . LEU 44 44 16656 1 . ASP 45 45 16656 1 . LEU 46 46 16656 1 . LYS 47 47 16656 1 . ALA 48 48 16656 1 . GLY 49 49 16656 1 . GLN 50 50 16656 1 . VAL 51 51 16656 1 . GLU 52 52 16656 1 . VAL 53 53 16656 1 . GLU 54 54 16656 1 . GLY 55 55 16656 1 . LEU 56 56 16656 1 . ILE 57 57 16656 1 . ASP 58 58 16656 1 . ALA 59 59 16656 1 . LEU 60 60 16656 1 . VAL 61 61 16656 1 . TYR 62 62 16656 1 . PRO 63 63 16656 1 . LEU 64 64 16656 1 . GLU 65 65 16656 1 . HIS 66 66 16656 1 . HIS 67 67 16656 1 . HIS 68 68 16656 1 . HIS 69 69 16656 1 . HIS 70 70 16656 1 . HIS 71 71 16656 1 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 16656 _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 $entity . 49338 organism . 'Desulfitobacterium Hafniense' 'D. hafniense' . . Bacteria . Desulfitobacterium Hafniense . . . . . . . . . . . . . . . . Q251Q8_DESHY . residues(21-82) . . 16656 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 16656 _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 $entity . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli 'BL21(DE3) pMGK' . . . . . . . . . . . . . . . 'pET 21-23C' . . . . . . 16656 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_NC_sample _Sample.Sf_category sample _Sample.Sf_framecode NC_sample _Sample.Entry_ID 16656 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'Q251Q8_DESHY(21-82) protein from Desulfitobacterium Hafniense' '[U-100% 13C; U-100% 15N]' . . 1 $entity . . 1.0 . . mM 0.1 . . . 16656 1 2 'ammonium acetate' 'natural abundance' . . . . . . 20 . . mM 1 . . . 16656 1 3 'sodium chloride' 'natural abundance' . . . . . . 200 . . mM 10 . . . 16656 1 4 'calcium chloride' 'natural abundance' . . . . . . 5 . . mM 0.2 . . . 16656 1 5 DTT 'natural abundance' . . . . . . 10 . . mM 0.5 . . . 16656 1 6 'sodium azide' 'natural abundance' . . . . . . 0.02 . . % 0.001 . . . 16656 1 7 H2O 'natural abundance' . . . . . . 90 . . % . . . . 16656 1 8 D2O 'natural abundance' . . . . . . 10 . . % . . . . 16656 1 stop_ save_ save_NC5_sample _Sample.Sf_category sample _Sample.Sf_framecode NC5_sample _Sample.Entry_ID 16656 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'Q251Q8_DESHY(21-82) protein from Desulfitobacterium Hafniense' '[U-5% 13C; U-100% 15N]' . . 1 $entity . . 1 . . mM 0.09 . . . 16656 2 2 'ammonium acetate' 'natural abundance' . . . . . . 20 . . mM 1 . . . 16656 2 3 'sodium chloride' 'natural abundance' . . . . . . 200 . . mM 10 . . . 16656 2 4 'calcium chloride' 'natural abundance' . . . . . . 5 . . mM 0.2 . . . 16656 2 5 DTT 'natural abundance' . . . . . . 10 . . mM 0.5 . . . 16656 2 6 'sodium azide' 'natural abundance' . . . . . . 0.02 . . % 0.001 . . . 16656 2 7 H2O 'natural abundance' . . . . . . 90 . . % . . . . 16656 2 8 D2O 'natural abundance' . . . . . . 10 . . % . . . . 16656 2 stop_ save_ save_NC_sample_in_D2O _Sample.Sf_category sample _Sample.Sf_framecode NC_sample_in_D2O _Sample.Entry_ID 16656 _Sample.ID 3 _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 'Q251Q8_DESHY(21-82) protein from Desulfitobacterium Hafniense' '[U-100% 13C; U-100% 15N]' . . 1 $entity . . 1.0 . . mM 0.1 . . . 16656 3 2 'ammonium acetate' 'natural abundance' . . . . . . 20 . . mM 1 . . . 16656 3 3 'sodium chloride' 'natural abundance' . . . . . . 200 . . mM 10 . . . 16656 3 4 'calcium chloride' 'natural abundance' . . . . . . 5 . . mM 0.2 . . . 16656 3 5 DTT 'natural abundance' . . . . . . 10 . . mM 0.5 . . . 16656 3 6 'sodium azide' 'natural abundance' . . . . . . 0.02 . . % 0.001 . . . 16656 3 7 D2O 'natural abundance' . . . . . . 100 . . % . . . . 16656 3 stop_ save_ save_NC50_sample _Sample.Sf_category sample _Sample.Sf_framecode NC50_sample _Sample.Entry_ID 16656 _Sample.ID 4 _Sample.Type solution _Sample.Sub_type . _Sample.Details 'mixture of DhR8C-NC and DhR8C-LB at a ratio 1:1(mM:mM).' _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'Q251Q8_DESHY(21-82) protein from Desulfitobacterium Hafniense' '[U-100% 13C; U-100% 15N]' . . 1 $entity . . 0.5 . . mM 0.1 . . . 16656 4 2 'Q251Q8_DESHY(21-82) protein from Desulfitobacterium Hafniense' 'natural abundance' . . 1 $entity . . 0.5 . . mM 0.1 . . . 16656 4 3 'ammonium acetate' 'natural abundance' . . . . . . 20 . . mM 1 . . . 16656 4 4 'sodium chloride' 'natural abundance' . . . . . . 200 . . mM 10 . . . 16656 4 5 'calcium chloride' 'natural abundance' . . . . . . 5 . . mM 0.2 . . . 16656 4 6 DTT 'natural abundance' . . . . . . 10 . . mM 0.5 . . . 16656 4 7 'sodium azide' 'natural abundance' . . . . . . 0.02 . . % 0.001 . . . 16656 4 8 H2O 'natural abundance' . . . . . . 90 . . % . . . . 16656 4 9 D2O 'natural abundance' . . . . . . 10 . . % . . . . 16656 4 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 16656 _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' 0.2 0.02 M 16656 1 pH 4.5 0.1 pH 16656 1 pressure 1 . atm 16656 1 temperature 293 1 K 16656 1 stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 16656 _Software.ID 1 _Software.Name NMRPipe _Software.Version 2008 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 16656 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 16656 1 stop_ save_ save_VNMR _Software.Sf_category software _Software.Sf_framecode VNMR _Software.Entry_ID 16656 _Software.ID 2 _Software.Name VNMR _Software.Version 6.1C _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Varian . . 16656 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 16656 2 stop_ save_ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 16656 _Software.ID 3 _Software.Name TOPSPIN _Software.Version 2.1.3 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 16656 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 16656 3 stop_ save_ save_AutoStructure _Software.Sf_category software _Software.Sf_framecode AutoStructure _Software.Entry_ID 16656 _Software.ID 4 _Software.Name AutoStruct _Software.Version 2.2.1 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Huang, Tejero, Powers and Montelione' . . 16656 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 16656 4 stop_ save_ save_X-PLOR_NIH _Software.Sf_category software _Software.Sf_framecode X-PLOR_NIH _Software.Entry_ID 16656 _Software.ID 5 _Software.Name 'X-PLOR NIH' _Software.Version 2.20 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Schwieters, Kuszewski, Tjandra and Clore' . . 16656 5 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 16656 5 stop_ save_ save_CNS _Software.Sf_category software _Software.Sf_framecode CNS _Software.Entry_ID 16656 _Software.ID 6 _Software.Name CNS _Software.Version 1.2 _Software.Details 'water refinement' loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Brunger, Adams, Clore, Gros, Nilges and Read' . . 16656 6 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 16656 6 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 16656 _Software.ID 7 _Software.Name SPARKY _Software.Version 3.113 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 16656 7 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 16656 7 stop_ save_ save_PSVS _Software.Sf_category software _Software.Sf_framecode PSVS _Software.Entry_ID 16656 _Software.ID 8 _Software.Name PSVS _Software.Version 1.4 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bhattacharya and Montelione' . . 16656 8 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 16656 8 stop_ save_ save_AutoAssign _Software.Sf_category software _Software.Sf_framecode AutoAssign _Software.Entry_ID 16656 _Software.ID 9 _Software.Name AutoAssign _Software.Version 2.30 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Zimmerman, Moseley, Kulikowski and Montelione' . . 16656 9 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 16656 9 stop_ save_ save_PDBSTAT _Software.Sf_category software _Software.Sf_framecode PDBSTAT _Software.Entry_ID 16656 _Software.ID 10 _Software.Name PDBStat _Software.Version 5.1 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID '(PdbStat)-Roberto Tejero and Gaetano T. Montelione' . . 16656 10 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 16656 10 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 16656 _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 16656 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AvanceIII _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 850 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 16656 _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 . . . 16656 1 2 spectrometer_2 Bruker AvanceIII . 850 . . . 16656 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 16656 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $NC_sample isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 16656 1 2 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $NC_sample isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 16656 1 3 '2D 1H-13C HSQC_CT' no . . . . . . . . . . 2 $NC5_sample isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 16656 1 4 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $NC_sample isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 16656 1 5 '3D 1H-13C NOESY' no . . . . . . . . . . 1 $NC_sample isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 16656 1 6 '3D HNCO' no . . . . . . . . . . 1 $NC_sample isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16656 1 7 '3D HNCA' no . . . . . . . . . . 1 $NC_sample isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16656 1 8 '3D HNCACB' no . . . . . . . . . . 1 $NC_sample isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16656 1 9 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $NC_sample isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16656 1 10 '3D HN(CO)CA' no . . . . . . . . . . 1 $NC_sample isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16656 1 11 '3D HBHA(CO)NH' no . . . . . . . . . . 1 $NC_sample isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16656 1 12 '3D H(CCO)NH' no . . . . . . . . . . 1 $NC_sample isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16656 1 13 '3D C(CO)NH' no . . . . . . . . . . 1 $NC_sample isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16656 1 14 '3D HCCH-TOCSY' no . . . . . . . . . . 1 $NC_sample isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16656 1 15 '3D HCCH-COSY' no . . . . . . . . . . 1 $NC_sample isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16656 1 16 '3D (H)CCH-TOCSY' no . . . . . . . . . . 3 $NC_sample_in_D2O isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16656 1 17 '4D CC NOESY' no . . . . . . . . . . 3 $NC_sample_in_D2O isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16656 1 18 '3D edited/filtered Cnoesy' no . . . . . . . . . . 4 $NC50_sample isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16656 1 19 '2D 1H-15N HSQC_Histidine' no . . . . . . . . . . 1 $NC_sample isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16656 1 20 '2D 1H-15N HSQC_swN150ppm' no . . . . . . . . . . 1 $NC_sample isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16656 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 16656 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . . . . . 16656 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 16656 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . . . . . 16656 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 16656 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 16656 1 2 '2D 1H-13C HSQC' . . . 16656 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 7 $SPARKY . . 16656 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 4.1 0.02 . 1 . . . . . MET HA . 16656 1 2 . 1 1 1 1 MET HB2 H 1 2.14 0.02 . 2 . . . . . MET HB2 . 16656 1 3 . 1 1 1 1 MET HB3 H 1 2.14 0.02 . 2 . . . . . MET HB3 . 16656 1 4 . 1 1 1 1 MET HE1 H 1 2.08 0.02 . 1 . . . . . MET HE . 16656 1 5 . 1 1 1 1 MET HE2 H 1 2.08 0.02 . 1 . . . . . MET HE . 16656 1 6 . 1 1 1 1 MET HE3 H 1 2.08 0.02 . 1 . . . . . MET HE . 16656 1 7 . 1 1 1 1 MET HG2 H 1 2.56 0.02 . 2 . . . . . MET HG2 . 16656 1 8 . 1 1 1 1 MET HG3 H 1 2.56 0.02 . 2 . . . . . MET HG3 . 16656 1 9 . 1 1 1 1 MET C C 13 171.7 0.2 . 1 . . . . . MET C . 16656 1 10 . 1 1 1 1 MET CA C 13 55.1 0.2 . 1 . . . . . MET CA . 16656 1 11 . 1 1 1 1 MET CB C 13 32.7 0.2 . 1 . . . . . MET CB . 16656 1 12 . 1 1 1 1 MET CE C 13 16.9 0.2 . 1 . . . . . MET CE . 16656 1 13 . 1 1 1 1 MET CG C 13 30.8 0.2 . 1 . . . . . MET CG . 16656 1 14 . 1 1 2 2 ASP H H 1 8.77 0.02 . 1 . . . . 21 ASP H . 16656 1 15 . 1 1 2 2 ASP HA H 1 4.63 0.02 . 1 . . . . 21 ASP HA . 16656 1 16 . 1 1 2 2 ASP HB2 H 1 2.65 0.02 . 2 . . . . 21 ASP HB2 . 16656 1 17 . 1 1 2 2 ASP HB3 H 1 2.78 0.02 . 2 . . . . 21 ASP HB3 . 16656 1 18 . 1 1 2 2 ASP C C 13 175.3 0.2 . 1 . . . . 21 ASP C . 16656 1 19 . 1 1 2 2 ASP CA C 13 54 0.2 . 1 . . . . 21 ASP CA . 16656 1 20 . 1 1 2 2 ASP CB C 13 41.1 0.2 . 1 . . . . 21 ASP CB . 16656 1 21 . 1 1 2 2 ASP N N 15 123.9 0.2 . 1 . . . . 21 ASP N . 16656 1 22 . 1 1 3 3 ASN H H 1 8.56 0.02 . 1 . . . . 22 ASN H . 16656 1 23 . 1 1 3 3 ASN HA H 1 4.72 0.02 . 1 . . . . 22 ASN HA . 16656 1 24 . 1 1 3 3 ASN HB2 H 1 2.69 0.02 . 2 . . . . 22 ASN HB2 . 16656 1 25 . 1 1 3 3 ASN HB3 H 1 2.88 0.02 . 2 . . . . 22 ASN HB3 . 16656 1 26 . 1 1 3 3 ASN HD21 H 1 7.54 0.02 . 2 . . . . 22 ASN HD21 . 16656 1 27 . 1 1 3 3 ASN HD22 H 1 6.82 0.02 . 2 . . . . 22 ASN HD22 . 16656 1 28 . 1 1 3 3 ASN C C 13 174.5 0.2 . 1 . . . . 22 ASN C . 16656 1 29 . 1 1 3 3 ASN CA C 13 52.9 0.2 . 1 . . . . 22 ASN CA . 16656 1 30 . 1 1 3 3 ASN CB C 13 38.3 0.2 . 1 . . . . 22 ASN CB . 16656 1 31 . 1 1 3 3 ASN CG C 13 176.7 0.2 . 1 . . . . 22 ASN CG . 16656 1 32 . 1 1 3 3 ASN N N 15 120.4 0.2 . 1 . . . . 22 ASN N . 16656 1 33 . 1 1 3 3 ASN ND2 N 15 111.6 0.2 . 1 . . . . 22 ASN ND2 . 16656 1 34 . 1 1 4 4 ARG H H 1 7.96 0.02 . 1 . . . . 23 ARG H . 16656 1 35 . 1 1 4 4 ARG HA H 1 3.94 0.02 . 1 . . . . 23 ARG HA . 16656 1 36 . 1 1 4 4 ARG HB2 H 1 1.51 0.02 . 2 . . . . 23 ARG HB2 . 16656 1 37 . 1 1 4 4 ARG HB3 H 1 1.69 0.02 . 2 . . . . 23 ARG HB3 . 16656 1 38 . 1 1 4 4 ARG HD2 H 1 3.07 0.02 . 2 . . . . 23 ARG HD2 . 16656 1 39 . 1 1 4 4 ARG HD3 H 1 3.14 0.02 . 2 . . . . 23 ARG HD3 . 16656 1 40 . 1 1 4 4 ARG HE H 1 7.75 0.02 . 1 . . . . 23 ARG HE . 16656 1 41 . 1 1 4 4 ARG HG2 H 1 1.29 0.02 . 2 . . . . 23 ARG HG2 . 16656 1 42 . 1 1 4 4 ARG HG3 H 1 1.52 0.02 . 2 . . . . 23 ARG HG3 . 16656 1 43 . 1 1 4 4 ARG C C 13 175.6 0.2 . 1 . . . . 23 ARG C . 16656 1 44 . 1 1 4 4 ARG CA C 13 57.2 0.2 . 1 . . . . 23 ARG CA . 16656 1 45 . 1 1 4 4 ARG CB C 13 30.7 0.2 . 1 . . . . 23 ARG CB . 16656 1 46 . 1 1 4 4 ARG CD C 13 43.4 0.2 . 1 . . . . 23 ARG CD . 16656 1 47 . 1 1 4 4 ARG CG C 13 27.3 0.2 . 1 . . . . 23 ARG CG . 16656 1 48 . 1 1 4 4 ARG N N 15 120.3 0.2 . 1 . . . . 23 ARG N . 16656 1 49 . 1 1 4 4 ARG NE N 15 84.2 0.2 . 1 . . . . 23 ARG NE . 16656 1 50 . 1 1 5 5 GLN H H 1 8.77 0.02 . 1 . . . . 24 GLN H . 16656 1 51 . 1 1 5 5 GLN HA H 1 4.23 0.02 . 1 . . . . 24 GLN HA . 16656 1 52 . 1 1 5 5 GLN HB2 H 1 1.80 0.02 . 2 . . . . 24 GLN HB2 . 16656 1 53 . 1 1 5 5 GLN HB3 H 1 1.94 0.02 . 2 . . . . 24 GLN HB3 . 16656 1 54 . 1 1 5 5 GLN HE21 H 1 8.46 0.02 . 2 . . . . 24 GLN HE21 . 16656 1 55 . 1 1 5 5 GLN HE22 H 1 6.15 0.02 . 2 . . . . 24 GLN HE22 . 16656 1 56 . 1 1 5 5 GLN HG2 H 1 2.24 0.02 . 2 . . . . 24 GLN HG2 . 16656 1 57 . 1 1 5 5 GLN HG3 H 1 2.24 0.02 . 2 . . . . 24 GLN HG3 . 16656 1 58 . 1 1 5 5 GLN C C 13 172.5 0.2 . 1 . . . . 24 GLN C . 16656 1 59 . 1 1 5 5 GLN CA C 13 54.7 0.2 . 1 . . . . 24 GLN CA . 16656 1 60 . 1 1 5 5 GLN CB C 13 34.2 0.2 . 1 . . . . 24 GLN CB . 16656 1 61 . 1 1 5 5 GLN CD C 13 179.8 0.2 . 1 . . . . 24 GLN CD . 16656 1 62 . 1 1 5 5 GLN CG C 13 35.0 0.2 . 1 . . . . 24 GLN CG . 16656 1 63 . 1 1 5 5 GLN N N 15 122.8 0.2 . 1 . . . . 24 GLN N . 16656 1 64 . 1 1 5 5 GLN NE2 N 15 111 0.2 . 1 . . . . 24 GLN NE2 . 16656 1 65 . 1 1 6 6 PHE H H 1 8.01 0.02 . 1 . . . . 25 PHE H . 16656 1 66 . 1 1 6 6 PHE HA H 1 5.36 0.02 . 1 . . . . 25 PHE HA . 16656 1 67 . 1 1 6 6 PHE HB2 H 1 2.92 0.02 . 2 . . . . 25 PHE HB2 . 16656 1 68 . 1 1 6 6 PHE HB3 H 1 3.01 0.02 . 2 . . . . 25 PHE HB3 . 16656 1 69 . 1 1 6 6 PHE HD1 H 1 7.17 0.02 . 3 . . . . 25 PHE HD1 . 16656 1 70 . 1 1 6 6 PHE HD2 H 1 7.17 0.02 . 3 . . . . 25 PHE HD2 . 16656 1 71 . 1 1 6 6 PHE HE1 H 1 7.18 0.02 . 3 . . . . 25 PHE HE1 . 16656 1 72 . 1 1 6 6 PHE HE2 H 1 7.18 0.02 . 3 . . . . 25 PHE HE2 . 16656 1 73 . 1 1 6 6 PHE HZ H 1 7.30 0.02 . 1 . . . . 25 PHE HZ . 16656 1 74 . 1 1 6 6 PHE C C 13 174.7 0.2 . 1 . . . . 25 PHE C . 16656 1 75 . 1 1 6 6 PHE CA C 13 56.4 0.2 . 1 . . . . 25 PHE CA . 16656 1 76 . 1 1 6 6 PHE CB C 13 40.9 0.2 . 1 . . . . 25 PHE CB . 16656 1 77 . 1 1 6 6 PHE CD1 C 13 132.0 0.2 . 3 . . . . 25 PHE CD1 . 16656 1 78 . 1 1 6 6 PHE CD2 C 13 132.0 0.2 . 3 . . . . 25 PHE CD2 . 16656 1 79 . 1 1 6 6 PHE CE1 C 13 131.1 0.2 . 3 . . . . 25 PHE CE1 . 16656 1 80 . 1 1 6 6 PHE CE2 C 13 131.1 0.2 . 3 . . . . 25 PHE CE2 . 16656 1 81 . 1 1 6 6 PHE CZ C 13 130.0 0.2 . 1 . . . . 25 PHE CZ . 16656 1 82 . 1 1 6 6 PHE N N 15 118.1 0.2 . 1 . . . . 25 PHE N . 16656 1 83 . 1 1 7 7 LEU H H 1 9.01 0.02 . 1 . . . . 26 LEU H . 16656 1 84 . 1 1 7 7 LEU HA H 1 5.45 0.02 . 1 . . . . 26 LEU HA . 16656 1 85 . 1 1 7 7 LEU HB2 H 1 1.28 0.02 . 2 . . . . 26 LEU HB2 . 16656 1 86 . 1 1 7 7 LEU HB3 H 1 1.44 0.02 . 2 . . . . 26 LEU HB3 . 16656 1 87 . 1 1 7 7 LEU HD11 H 1 0.59 0.02 . 2 . . . . 26 LEU HD1 . 16656 1 88 . 1 1 7 7 LEU HD12 H 1 0.59 0.02 . 2 . . . . 26 LEU HD1 . 16656 1 89 . 1 1 7 7 LEU HD13 H 1 0.59 0.02 . 2 . . . . 26 LEU HD1 . 16656 1 90 . 1 1 7 7 LEU HD21 H 1 0.6 0.02 . 2 . . . . 26 LEU HD2 . 16656 1 91 . 1 1 7 7 LEU HD22 H 1 0.6 0.02 . 2 . . . . 26 LEU HD2 . 16656 1 92 . 1 1 7 7 LEU HD23 H 1 0.6 0.02 . 2 . . . . 26 LEU HD2 . 16656 1 93 . 1 1 7 7 LEU HG H 1 1.54 0.02 . 1 . . . . 26 LEU HG . 16656 1 94 . 1 1 7 7 LEU C C 13 174.7 0.2 . 1 . . . . 26 LEU C . 16656 1 95 . 1 1 7 7 LEU CA C 13 53.6 0.2 . 1 . . . . 26 LEU CA . 16656 1 96 . 1 1 7 7 LEU CB C 13 46.0 0.2 . 1 . . . . 26 LEU CB . 16656 1 97 . 1 1 7 7 LEU CD1 C 13 25.2 0.2 . 2 . . . . 26 LEU CD1 . 16656 1 98 . 1 1 7 7 LEU CD2 C 13 25.4 0.2 . 2 . . . . 26 LEU CD2 . 16656 1 99 . 1 1 7 7 LEU CG C 13 27.5 0.2 . 1 . . . . 26 LEU CG . 16656 1 100 . 1 1 7 7 LEU N N 15 126.9 0.2 . 1 . . . . 26 LEU N . 16656 1 101 . 1 1 8 8 SER H H 1 9.32 0.02 . 1 . . . . 27 SER H . 16656 1 102 . 1 1 8 8 SER HA H 1 5.73 0.02 . 1 . . . . 27 SER HA . 16656 1 103 . 1 1 8 8 SER HB2 H 1 3.84 0.02 . 2 . . . . 27 SER HB2 . 16656 1 104 . 1 1 8 8 SER HB3 H 1 3.84 0.02 . 2 . . . . 27 SER HB3 . 16656 1 105 . 1 1 8 8 SER C C 13 172.4 0.2 . 1 . . . . 27 SER C . 16656 1 106 . 1 1 8 8 SER CA C 13 56.2 0.2 . 1 . . . . 27 SER CA . 16656 1 107 . 1 1 8 8 SER CB C 13 65.8 0.2 . 1 . . . . 27 SER CB . 16656 1 108 . 1 1 8 8 SER N N 15 122 0.2 . 1 . . . . 27 SER N . 16656 1 109 . 1 1 9 9 LEU H H 1 8.59 0.02 . 1 . . . . 28 LEU H . 16656 1 110 . 1 1 9 9 LEU HA H 1 5.58 0.02 . 1 . . . . 28 LEU HA . 16656 1 111 . 1 1 9 9 LEU HB2 H 1 1.26 0.02 . 2 . . . . 28 LEU HB2 . 16656 1 112 . 1 1 9 9 LEU HB3 H 1 1.52 0.02 . 2 . . . . 28 LEU HB3 . 16656 1 113 . 1 1 9 9 LEU HD11 H 1 0.77 0.02 . 2 . . . . 28 LEU HD1 . 16656 1 114 . 1 1 9 9 LEU HD12 H 1 0.77 0.02 . 2 . . . . 28 LEU HD1 . 16656 1 115 . 1 1 9 9 LEU HD13 H 1 0.77 0.02 . 2 . . . . 28 LEU HD1 . 16656 1 116 . 1 1 9 9 LEU HD21 H 1 0.53 0.02 . 2 . . . . 28 LEU HD2 . 16656 1 117 . 1 1 9 9 LEU HD22 H 1 0.53 0.02 . 2 . . . . 28 LEU HD2 . 16656 1 118 . 1 1 9 9 LEU HD23 H 1 0.53 0.02 . 2 . . . . 28 LEU HD2 . 16656 1 119 . 1 1 9 9 LEU HG H 1 2.03 0.02 . 1 . . . . 28 LEU HG . 16656 1 120 . 1 1 9 9 LEU C C 13 175.7 0.2 . 1 . . . . 28 LEU C . 16656 1 121 . 1 1 9 9 LEU CA C 13 54.1 0.2 . 1 . . . . 28 LEU CA . 16656 1 122 . 1 1 9 9 LEU CB C 13 47.4 0.2 . 1 . . . . 28 LEU CB . 16656 1 123 . 1 1 9 9 LEU CD1 C 13 24.3 0.2 . 2 . . . . 28 LEU CD1 . 16656 1 124 . 1 1 9 9 LEU CD2 C 13 25.9 0.2 . 2 . . . . 28 LEU CD2 . 16656 1 125 . 1 1 9 9 LEU CG C 13 26.1 0.2 . 1 . . . . 28 LEU CG . 16656 1 126 . 1 1 9 9 LEU N N 15 124.3 0.2 . 1 . . . . 28 LEU N . 16656 1 127 . 1 1 10 10 THR H H 1 7.62 0.02 . 1 . . . . 29 THR H . 16656 1 128 . 1 1 10 10 THR HA H 1 5.35 0.02 . 1 . . . . 29 THR HA . 16656 1 129 . 1 1 10 10 THR HB H 1 4.81 0.02 . 1 . . . . 29 THR HB . 16656 1 130 . 1 1 10 10 THR HG21 H 1 1.38 0.02 . 1 . . . . 29 THR HG2 . 16656 1 131 . 1 1 10 10 THR HG22 H 1 1.38 0.02 . 1 . . . . 29 THR HG2 . 16656 1 132 . 1 1 10 10 THR HG23 H 1 1.38 0.02 . 1 . . . . 29 THR HG2 . 16656 1 133 . 1 1 10 10 THR C C 13 175.1 0.2 . 1 . . . . 29 THR C . 16656 1 134 . 1 1 10 10 THR CA C 13 61 0.2 . 1 . . . . 29 THR CA . 16656 1 135 . 1 1 10 10 THR CB C 13 70 0.2 . 1 . . . . 29 THR CB . 16656 1 136 . 1 1 10 10 THR CG2 C 13 22.9 0.2 . 1 . . . . 29 THR CG2 . 16656 1 137 . 1 1 10 10 THR N N 15 111.8 0.2 . 1 . . . . 29 THR N . 16656 1 138 . 1 1 11 11 GLY H H 1 8.91 0.02 . 1 . . . . 30 GLY H . 16656 1 139 . 1 1 11 11 GLY HA2 H 1 4.02 0.02 . 2 . . . . 30 GLY HA2 . 16656 1 140 . 1 1 11 11 GLY HA3 H 1 4.02 0.02 . 2 . . . . 30 GLY HA3 . 16656 1 141 . 1 1 11 11 GLY C C 13 176.6 0.2 . 1 . . . . 30 GLY C . 16656 1 142 . 1 1 11 11 GLY CA C 13 47.1 0.2 . 1 . . . . 30 GLY CA . 16656 1 143 . 1 1 11 11 GLY N N 15 107.5 0.2 . 1 . . . . 30 GLY N . 16656 1 144 . 1 1 12 12 VAL H H 1 9.25 0.02 . 1 . . . . 31 VAL H . 16656 1 145 . 1 1 12 12 VAL HA H 1 4.07 0.02 . 1 . . . . 31 VAL HA . 16656 1 146 . 1 1 12 12 VAL HB H 1 1.7 0.02 . 1 . . . . 31 VAL HB . 16656 1 147 . 1 1 12 12 VAL HG11 H 1 0.76 0.02 . 2 . . . . 31 VAL HG1 . 16656 1 148 . 1 1 12 12 VAL HG12 H 1 0.76 0.02 . 2 . . . . 31 VAL HG1 . 16656 1 149 . 1 1 12 12 VAL HG13 H 1 0.76 0.02 . 2 . . . . 31 VAL HG1 . 16656 1 150 . 1 1 12 12 VAL HG21 H 1 0.68 0.02 . 2 . . . . 31 VAL HG2 . 16656 1 151 . 1 1 12 12 VAL HG22 H 1 0.68 0.02 . 2 . . . . 31 VAL HG2 . 16656 1 152 . 1 1 12 12 VAL HG23 H 1 0.68 0.02 . 2 . . . . 31 VAL HG2 . 16656 1 153 . 1 1 12 12 VAL C C 13 174.7 0.2 . 1 . . . . 31 VAL C . 16656 1 154 . 1 1 12 12 VAL CA C 13 62.8 0.2 . 1 . . . . 31 VAL CA . 16656 1 155 . 1 1 12 12 VAL CB C 13 32.4 0.2 . 1 . . . . 31 VAL CB . 16656 1 156 . 1 1 12 12 VAL CG1 C 13 21.9 0.2 . 2 . . . . 31 VAL CG1 . 16656 1 157 . 1 1 12 12 VAL CG2 C 13 22.0 0.2 . 2 . . . . 31 VAL CG2 . 16656 1 158 . 1 1 12 12 VAL N N 15 126.1 0.2 . 1 . . . . 31 VAL N . 16656 1 159 . 1 1 13 13 SER H H 1 8.83 0.02 . 1 . . . . 32 SER H . 16656 1 160 . 1 1 13 13 SER HA H 1 4.53 0.02 . 1 . . . . 32 SER HA . 16656 1 161 . 1 1 13 13 SER HB2 H 1 3.72 0.02 . 2 . . . . 32 SER HB2 . 16656 1 162 . 1 1 13 13 SER HB3 H 1 3.79 0.02 . 2 . . . . 32 SER HB3 . 16656 1 163 . 1 1 13 13 SER C C 13 174.8 0.2 . 1 . . . . 32 SER C . 16656 1 164 . 1 1 13 13 SER CA C 13 59 0.2 . 1 . . . . 32 SER CA . 16656 1 165 . 1 1 13 13 SER CB C 13 64.1 0.2 . 1 . . . . 32 SER CB . 16656 1 166 . 1 1 13 13 SER N N 15 120.6 0.2 . 1 . . . . 32 SER N . 16656 1 167 . 1 1 14 14 LYS H H 1 7.4 0.02 . 1 . . . . 33 LYS H . 16656 1 168 . 1 1 14 14 LYS HA H 1 4.37 0.02 . 1 . . . . 33 LYS HA . 16656 1 169 . 1 1 14 14 LYS HB2 H 1 1.65 0.02 . 2 . . . . 33 LYS HB2 . 16656 1 170 . 1 1 14 14 LYS HB3 H 1 1.79 0.02 . 2 . . . . 33 LYS HB3 . 16656 1 171 . 1 1 14 14 LYS HD2 H 1 1.62 0.02 . 2 . . . . 33 LYS HD2 . 16656 1 172 . 1 1 14 14 LYS HD3 H 1 1.62 0.02 . 2 . . . . 33 LYS HD3 . 16656 1 173 . 1 1 14 14 LYS HE2 H 1 2.92 0.02 . 2 . . . . 33 LYS HE2 . 16656 1 174 . 1 1 14 14 LYS HE3 H 1 2.92 0.02 . 2 . . . . 33 LYS HE3 . 16656 1 175 . 1 1 14 14 LYS HG2 H 1 1.16 0.02 . 2 . . . . 33 LYS HG2 . 16656 1 176 . 1 1 14 14 LYS HG3 H 1 1.26 0.02 . 2 . . . . 33 LYS HG3 . 16656 1 177 . 1 1 14 14 LYS C C 13 174.6 0.2 . 1 . . . . 33 LYS C . 16656 1 178 . 1 1 14 14 LYS CA C 13 56.3 0.2 . 1 . . . . 33 LYS CA . 16656 1 179 . 1 1 14 14 LYS CB C 13 36.6 0.2 . 1 . . . . 33 LYS CB . 16656 1 180 . 1 1 14 14 LYS CD C 13 29.1 0.2 . 1 . . . . 33 LYS CD . 16656 1 181 . 1 1 14 14 LYS CE C 13 41.8 0.2 . 1 . . . . 33 LYS CE . 16656 1 182 . 1 1 14 14 LYS CG C 13 24.5 0.2 . 1 . . . . 33 LYS CG . 16656 1 183 . 1 1 14 14 LYS N N 15 117.9 0.2 . 1 . . . . 33 LYS N . 16656 1 184 . 1 1 15 15 VAL H H 1 8.90 0.02 . 1 . . . . 34 VAL H . 16656 1 185 . 1 1 15 15 VAL HA H 1 4.16 0.02 . 1 . . . . 34 VAL HA . 16656 1 186 . 1 1 15 15 VAL HB H 1 2.1 0.02 . 1 . . . . 34 VAL HB . 16656 1 187 . 1 1 15 15 VAL HG11 H 1 0.74 0.02 . 2 . . . . 34 VAL HG1 . 16656 1 188 . 1 1 15 15 VAL HG12 H 1 0.74 0.02 . 2 . . . . 34 VAL HG1 . 16656 1 189 . 1 1 15 15 VAL HG13 H 1 0.74 0.02 . 2 . . . . 34 VAL HG1 . 16656 1 190 . 1 1 15 15 VAL HG21 H 1 0.78 0.02 . 2 . . . . 34 VAL HG2 . 16656 1 191 . 1 1 15 15 VAL HG22 H 1 0.78 0.02 . 2 . . . . 34 VAL HG2 . 16656 1 192 . 1 1 15 15 VAL HG23 H 1 0.78 0.02 . 2 . . . . 34 VAL HG2 . 16656 1 193 . 1 1 15 15 VAL C C 13 175.3 0.2 . 1 . . . . 34 VAL C . 16656 1 194 . 1 1 15 15 VAL CA C 13 62.3 0.2 . 1 . . . . 34 VAL CA . 16656 1 195 . 1 1 15 15 VAL CB C 13 31.2 0.2 . 1 . . . . 34 VAL CB . 16656 1 196 . 1 1 15 15 VAL CG1 C 13 21.0 0.2 . 2 . . . . 34 VAL CG1 . 16656 1 197 . 1 1 15 15 VAL CG2 C 13 20.7 0.2 . 2 . . . . 34 VAL CG2 . 16656 1 198 . 1 1 15 15 VAL N N 15 124.8 0.2 . 1 . . . . 34 VAL N . 16656 1 199 . 1 1 16 16 GLN H H 1 8.64 0.02 . 1 . . . . 35 GLN H . 16656 1 200 . 1 1 16 16 GLN HA H 1 4.13 0.02 . 1 . . . . 35 GLN HA . 16656 1 201 . 1 1 16 16 GLN HB2 H 1 1.9 0.02 . 2 . . . . 35 GLN HB2 . 16656 1 202 . 1 1 16 16 GLN HB3 H 1 1.98 0.02 . 2 . . . . 35 GLN HB3 . 16656 1 203 . 1 1 16 16 GLN HE21 H 1 7.82 0.02 . 2 . . . . 35 GLN HE21 . 16656 1 204 . 1 1 16 16 GLN HE22 H 1 6.55 0.02 . 2 . . . . 35 GLN HE22 . 16656 1 205 . 1 1 16 16 GLN HG2 H 1 2.14 0.02 . 2 . . . . 35 GLN HG2 . 16656 1 206 . 1 1 16 16 GLN HG3 H 1 2.33 0.02 . 2 . . . . 35 GLN HG3 . 16656 1 207 . 1 1 16 16 GLN C C 13 176.2 0.2 . 1 . . . . 35 GLN C . 16656 1 208 . 1 1 16 16 GLN CA C 13 58.4 0.2 . 1 . . . . 35 GLN CA . 16656 1 209 . 1 1 16 16 GLN CB C 13 29.7 0.2 . 1 . . . . 35 GLN CB . 16656 1 210 . 1 1 16 16 GLN CD C 13 178.3 0.2 . 1 . . . . 35 GLN CD . 16656 1 211 . 1 1 16 16 GLN CG C 13 34 0.2 . 1 . . . . 35 GLN CG . 16656 1 212 . 1 1 16 16 GLN N N 15 128.8 0.2 . 1 . . . . 35 GLN N . 16656 1 213 . 1 1 16 16 GLN NE2 N 15 110 0.2 . 1 . . . . 35 GLN NE2 . 16656 1 214 . 1 1 17 17 SER H H 1 7.76 0.02 . 1 . . . . 36 SER H . 16656 1 215 . 1 1 17 17 SER HA H 1 4.56 0.02 . 1 . . . . 36 SER HA . 16656 1 216 . 1 1 17 17 SER HB2 H 1 3.70 0.02 . 2 . . . . 36 SER HB2 . 16656 1 217 . 1 1 17 17 SER HB3 H 1 3.82 0.02 . 2 . . . . 36 SER HB3 . 16656 1 218 . 1 1 17 17 SER C C 13 172.2 0.2 . 1 . . . . 36 SER C . 16656 1 219 . 1 1 17 17 SER CA C 13 58.0 0.2 . 1 . . . . 36 SER CA . 16656 1 220 . 1 1 17 17 SER CB C 13 64.4 0.2 . 1 . . . . 36 SER CB . 16656 1 221 . 1 1 17 17 SER N N 15 109.4 0.2 . 1 . . . . 36 SER N . 16656 1 222 . 1 1 18 18 PHE H H 1 8.88 0.02 . 1 . . . . 37 PHE H . 16656 1 223 . 1 1 18 18 PHE HA H 1 4.89 0.02 . 1 . . . . 37 PHE HA . 16656 1 224 . 1 1 18 18 PHE HB2 H 1 2.91 0.02 . 2 . . . . 37 PHE HB2 . 16656 1 225 . 1 1 18 18 PHE HB3 H 1 2.91 0.02 . 2 . . . . 37 PHE HB3 . 16656 1 226 . 1 1 18 18 PHE HD1 H 1 7.03 0.02 . 3 . . . . 37 PHE HD1 . 16656 1 227 . 1 1 18 18 PHE HD2 H 1 7.03 0.02 . 3 . . . . 37 PHE HD2 . 16656 1 228 . 1 1 18 18 PHE HE1 H 1 7.14 0.02 . 3 . . . . 37 PHE HE1 . 16656 1 229 . 1 1 18 18 PHE HE2 H 1 7.14 0.02 . 3 . . . . 37 PHE HE2 . 16656 1 230 . 1 1 18 18 PHE HZ H 1 7.18 0.02 . 1 . . . . 37 PHE HZ . 16656 1 231 . 1 1 18 18 PHE CA C 13 57.8 0.2 . 1 . . . . 37 PHE CA . 16656 1 232 . 1 1 18 18 PHE CB C 13 41.8 0.2 . 1 . . . . 37 PHE CB . 16656 1 233 . 1 1 18 18 PHE CD1 C 13 131.8 0.2 . 3 . . . . 37 PHE CD1 . 16656 1 234 . 1 1 18 18 PHE CD2 C 13 131.8 0.2 . 3 . . . . 37 PHE CD2 . 16656 1 235 . 1 1 18 18 PHE CE1 C 13 129.4 0.2 . 3 . . . . 37 PHE CE1 . 16656 1 236 . 1 1 18 18 PHE CE2 C 13 129.4 0.2 . 3 . . . . 37 PHE CE2 . 16656 1 237 . 1 1 18 18 PHE CZ C 13 130.4 0.2 . 1 . . . . 37 PHE CZ . 16656 1 238 . 1 1 18 18 PHE N N 15 123.5 0.2 . 1 . . . . 37 PHE N . 16656 1 239 . 1 1 19 19 ASP H H 1 7.70 0.02 . 1 . . . . 38 ASP H . 16656 1 240 . 1 1 19 19 ASP HA H 1 4.31 0.02 . 1 . . . . 38 ASP HA . 16656 1 241 . 1 1 19 19 ASP HB2 H 1 2.76 0.02 . 2 . . . . 38 ASP HB2 . 16656 1 242 . 1 1 19 19 ASP HB3 H 1 2.76 0.02 . 2 . . . . 38 ASP HB3 . 16656 1 243 . 1 1 19 19 ASP CA C 13 52.3 0.2 . 1 . . . . 38 ASP CA . 16656 1 244 . 1 1 19 19 ASP CB C 13 43.9 0.2 . 1 . . . . 38 ASP CB . 16656 1 245 . 1 1 19 19 ASP N N 15 128.6 0.2 . 1 . . . . 38 ASP N . 16656 1 246 . 1 1 20 20 PRO HA H 1 4.63 0.02 . 1 . . . . 39 PRO HA . 16656 1 247 . 1 1 20 20 PRO HB2 H 1 1.95 0.02 . 2 . . . . 39 PRO HB2 . 16656 1 248 . 1 1 20 20 PRO HB3 H 1 2.4 0.02 . 2 . . . . 39 PRO HB3 . 16656 1 249 . 1 1 20 20 PRO HD2 H 1 3.55 0.02 . 2 . . . . 39 PRO HD2 . 16656 1 250 . 1 1 20 20 PRO HD3 H 1 3.62 0.02 . 2 . . . . 39 PRO HD3 . 16656 1 251 . 1 1 20 20 PRO HG2 H 1 1.97 0.02 . 2 . . . . 39 PRO HG2 . 16656 1 252 . 1 1 20 20 PRO HG3 H 1 2.07 0.02 . 2 . . . . 39 PRO HG3 . 16656 1 253 . 1 1 20 20 PRO C C 13 175.3 0.2 . 1 . . . . 39 PRO C . 16656 1 254 . 1 1 20 20 PRO CA C 13 64.5 0.2 . 1 . . . . 39 PRO CA . 16656 1 255 . 1 1 20 20 PRO CB C 13 32.6 0.2 . 1 . . . . 39 PRO CB . 16656 1 256 . 1 1 20 20 PRO CD C 13 50.8 0.2 . 1 . . . . 39 PRO CD . 16656 1 257 . 1 1 20 20 PRO CG C 13 28.1 0.2 . 1 . . . . 39 PRO CG . 16656 1 258 . 1 1 21 21 LYS H H 1 8.33 0.02 . 1 . . . . 40 LYS H . 16656 1 259 . 1 1 21 21 LYS HA H 1 4.94 0.02 . 1 . . . . 40 LYS HA . 16656 1 260 . 1 1 21 21 LYS HB2 H 1 1.66 0.02 . 2 . . . . 40 LYS HB2 . 16656 1 261 . 1 1 21 21 LYS HB3 H 1 2.04 0.02 . 2 . . . . 40 LYS HB3 . 16656 1 262 . 1 1 21 21 LYS HD2 H 1 1.73 0.02 . 2 . . . . 40 LYS HD2 . 16656 1 263 . 1 1 21 21 LYS HD3 H 1 1.73 0.02 . 2 . . . . 40 LYS HD3 . 16656 1 264 . 1 1 21 21 LYS HE2 H 1 3.04 0.02 . 2 . . . . 40 LYS HE2 . 16656 1 265 . 1 1 21 21 LYS HE3 H 1 3.04 0.02 . 2 . . . . 40 LYS HE3 . 16656 1 266 . 1 1 21 21 LYS HG2 H 1 1.48 0.02 . 2 . . . . 40 LYS HG2 . 16656 1 267 . 1 1 21 21 LYS HG3 H 1 1.60 0.02 . 2 . . . . 40 LYS HG3 . 16656 1 268 . 1 1 21 21 LYS C C 13 178.5 0.2 . 1 . . . . 40 LYS C . 16656 1 269 . 1 1 21 21 LYS CA C 13 54.9 0.2 . 1 . . . . 40 LYS CA . 16656 1 270 . 1 1 21 21 LYS CB C 13 33.8 0.2 . 1 . . . . 40 LYS CB . 16656 1 271 . 1 1 21 21 LYS CD C 13 29.3 0.2 . 1 . . . . 40 LYS CD . 16656 1 272 . 1 1 21 21 LYS CE C 13 41.9 0.2 . 1 . . . . 40 LYS CE . 16656 1 273 . 1 1 21 21 LYS CG C 13 25.2 0.2 . 1 . . . . 40 LYS CG . 16656 1 274 . 1 1 21 21 LYS N N 15 110.7 0.2 . 1 . . . . 40 LYS N . 16656 1 275 . 1 1 22 22 GLU H H 1 7.75 0.02 . 1 . . . . 41 GLU H . 16656 1 276 . 1 1 22 22 GLU HA H 1 5.17 0.02 . 1 . . . . 41 GLU HA . 16656 1 277 . 1 1 22 22 GLU HB2 H 1 1.68 0.02 . 2 . . . . 41 GLU HB2 . 16656 1 278 . 1 1 22 22 GLU HB3 H 1 2.01 0.02 . 2 . . . . 41 GLU HB3 . 16656 1 279 . 1 1 22 22 GLU HG2 H 1 1.82 0.02 . 2 . . . . 41 GLU HG2 . 16656 1 280 . 1 1 22 22 GLU HG3 H 1 2.02 0.02 . 2 . . . . 41 GLU HG3 . 16656 1 281 . 1 1 22 22 GLU C C 13 173.9 0.2 . 1 . . . . 41 GLU C . 16656 1 282 . 1 1 22 22 GLU CA C 13 56.4 0.2 . 1 . . . . 41 GLU CA . 16656 1 283 . 1 1 22 22 GLU CB C 13 31.7 0.2 . 1 . . . . 41 GLU CB . 16656 1 284 . 1 1 22 22 GLU CG C 13 35.6 0.2 . 1 . . . . 41 GLU CG . 16656 1 285 . 1 1 22 22 GLU N N 15 121.5 0.2 . 1 . . . . 41 GLU N . 16656 1 286 . 1 1 23 23 ILE H H 1 9.25 0.02 . 1 . . . . 42 ILE H . 16656 1 287 . 1 1 23 23 ILE HA H 1 4.63 0.02 . 1 . . . . 42 ILE HA . 16656 1 288 . 1 1 23 23 ILE HB H 1 1.59 0.02 . 1 . . . . 42 ILE HB . 16656 1 289 . 1 1 23 23 ILE HD11 H 1 0.77 0.02 . 1 . . . . 42 ILE HD1 . 16656 1 290 . 1 1 23 23 ILE HD12 H 1 0.77 0.02 . 1 . . . . 42 ILE HD1 . 16656 1 291 . 1 1 23 23 ILE HD13 H 1 0.77 0.02 . 1 . . . . 42 ILE HD1 . 16656 1 292 . 1 1 23 23 ILE HG12 H 1 1.11 0.02 . 2 . . . . 42 ILE HG12 . 16656 1 293 . 1 1 23 23 ILE HG13 H 1 1.82 0.02 . 2 . . . . 42 ILE HG13 . 16656 1 294 . 1 1 23 23 ILE HG21 H 1 0.93 0.02 . 1 . . . . 42 ILE HG2 . 16656 1 295 . 1 1 23 23 ILE HG22 H 1 0.93 0.02 . 1 . . . . 42 ILE HG2 . 16656 1 296 . 1 1 23 23 ILE HG23 H 1 0.93 0.02 . 1 . . . . 42 ILE HG2 . 16656 1 297 . 1 1 23 23 ILE C C 13 174.1 0.2 . 1 . . . . 42 ILE C . 16656 1 298 . 1 1 23 23 ILE CA C 13 59.9 0.2 . 1 . . . . 42 ILE CA . 16656 1 299 . 1 1 23 23 ILE CB C 13 41.7 0.2 . 1 . . . . 42 ILE CB . 16656 1 300 . 1 1 23 23 ILE CD1 C 13 15.4 0.2 . 1 . . . . 42 ILE CD1 . 16656 1 301 . 1 1 23 23 ILE CG1 C 13 28.2 0.2 . 1 . . . . 42 ILE CG1 . 16656 1 302 . 1 1 23 23 ILE CG2 C 13 17.4 0.2 . 1 . . . . 42 ILE CG2 . 16656 1 303 . 1 1 23 23 ILE N N 15 128.6 0.2 . 1 . . . . 42 ILE N . 16656 1 304 . 1 1 24 24 LEU H H 1 8.47 0.02 . 1 . . . . 43 LEU H . 16656 1 305 . 1 1 24 24 LEU HA H 1 5.5 0.02 . 1 . . . . 43 LEU HA . 16656 1 306 . 1 1 24 24 LEU HB2 H 1 1.14 0.02 . 2 . . . . 43 LEU HB2 . 16656 1 307 . 1 1 24 24 LEU HB3 H 1 1.80 0.02 . 2 . . . . 43 LEU HB3 . 16656 1 308 . 1 1 24 24 LEU HD11 H 1 0.81 0.02 . 2 . . . . 43 LEU HD1 . 16656 1 309 . 1 1 24 24 LEU HD12 H 1 0.81 0.02 . 2 . . . . 43 LEU HD1 . 16656 1 310 . 1 1 24 24 LEU HD13 H 1 0.81 0.02 . 2 . . . . 43 LEU HD1 . 16656 1 311 . 1 1 24 24 LEU HD21 H 1 0.86 0.02 . 2 . . . . 43 LEU HD2 . 16656 1 312 . 1 1 24 24 LEU HD22 H 1 0.86 0.02 . 2 . . . . 43 LEU HD2 . 16656 1 313 . 1 1 24 24 LEU HD23 H 1 0.86 0.02 . 2 . . . . 43 LEU HD2 . 16656 1 314 . 1 1 24 24 LEU HG H 1 1.51 0.02 . 1 . . . . 43 LEU HG . 16656 1 315 . 1 1 24 24 LEU C C 13 176.3 0.2 . 1 . . . . 43 LEU C . 16656 1 316 . 1 1 24 24 LEU CA C 13 53 0.2 . 1 . . . . 43 LEU CA . 16656 1 317 . 1 1 24 24 LEU CB C 13 44 0.2 . 1 . . . . 43 LEU CB . 16656 1 318 . 1 1 24 24 LEU CD1 C 13 25.2 0.2 . 2 . . . . 43 LEU CD1 . 16656 1 319 . 1 1 24 24 LEU CD2 C 13 23.9 0.2 . 2 . . . . 43 LEU CD2 . 16656 1 320 . 1 1 24 24 LEU CG C 13 27.1 0.2 . 1 . . . . 43 LEU CG . 16656 1 321 . 1 1 24 24 LEU N N 15 125.3 0.2 . 1 . . . . 43 LEU N . 16656 1 322 . 1 1 25 25 LEU H H 1 9.34 0.02 . 1 . . . . 44 LEU H . 16656 1 323 . 1 1 25 25 LEU HA H 1 5 0.02 . 1 . . . . 44 LEU HA . 16656 1 324 . 1 1 25 25 LEU HB2 H 1 1.34 0.02 . 2 . . . . 44 LEU HB2 . 16656 1 325 . 1 1 25 25 LEU HB3 H 1 1.84 0.02 . 2 . . . . 44 LEU HB3 . 16656 1 326 . 1 1 25 25 LEU HD11 H 1 0.76 0.02 . 2 . . . . 44 LEU HD1 . 16656 1 327 . 1 1 25 25 LEU HD12 H 1 0.76 0.02 . 2 . . . . 44 LEU HD1 . 16656 1 328 . 1 1 25 25 LEU HD13 H 1 0.76 0.02 . 2 . . . . 44 LEU HD1 . 16656 1 329 . 1 1 25 25 LEU HD21 H 1 0.86 0.02 . 2 . . . . 44 LEU HD2 . 16656 1 330 . 1 1 25 25 LEU HD22 H 1 0.86 0.02 . 2 . . . . 44 LEU HD2 . 16656 1 331 . 1 1 25 25 LEU HD23 H 1 0.86 0.02 . 2 . . . . 44 LEU HD2 . 16656 1 332 . 1 1 25 25 LEU HG H 1 1.12 0.02 . 1 . . . . 44 LEU HG . 16656 1 333 . 1 1 25 25 LEU C C 13 174.8 0.2 . 1 . . . . 44 LEU C . 16656 1 334 . 1 1 25 25 LEU CA C 13 52.7 0.2 . 1 . . . . 44 LEU CA . 16656 1 335 . 1 1 25 25 LEU CB C 13 44.5 0.2 . 1 . . . . 44 LEU CB . 16656 1 336 . 1 1 25 25 LEU CD1 C 13 26.2 0.2 . 2 . . . . 44 LEU CD1 . 16656 1 337 . 1 1 25 25 LEU CD2 C 13 25.4 0.2 . 2 . . . . 44 LEU CD2 . 16656 1 338 . 1 1 25 25 LEU CG C 13 26.4 0.2 . 1 . . . . 44 LEU CG . 16656 1 339 . 1 1 25 25 LEU N N 15 122.4 0.2 . 1 . . . . 44 LEU N . 16656 1 340 . 1 1 26 26 GLU H H 1 9.03 0.02 . 1 . . . . 45 GLU H . 16656 1 341 . 1 1 26 26 GLU HA H 1 4.65 0.02 . 1 . . . . 45 GLU HA . 16656 1 342 . 1 1 26 26 GLU HB2 H 1 1.91 0.02 . 2 . . . . 45 GLU HB2 . 16656 1 343 . 1 1 26 26 GLU HB3 H 1 2.15 0.02 . 2 . . . . 45 GLU HB3 . 16656 1 344 . 1 1 26 26 GLU HG2 H 1 2.23 0.02 . 2 . . . . 45 GLU HG2 . 16656 1 345 . 1 1 26 26 GLU HG3 H 1 2.23 0.02 . 2 . . . . 45 GLU HG3 . 16656 1 346 . 1 1 26 26 GLU C C 13 174.7 0.2 . 1 . . . . 45 GLU C . 16656 1 347 . 1 1 26 26 GLU CA C 13 56.4 0.2 . 1 . . . . 45 GLU CA . 16656 1 348 . 1 1 26 26 GLU CB C 13 30.7 0.2 . 1 . . . . 45 GLU CB . 16656 1 349 . 1 1 26 26 GLU CG C 13 35.7 0.2 . 1 . . . . 45 GLU CG . 16656 1 350 . 1 1 26 26 GLU N N 15 122.4 0.2 . 1 . . . . 45 GLU N . 16656 1 351 . 1 1 27 27 THR H H 1 8.93 0.02 . 1 . . . . 46 THR H . 16656 1 352 . 1 1 27 27 THR HA H 1 5.15 0.02 . 1 . . . . 46 THR HA . 16656 1 353 . 1 1 27 27 THR HB H 1 4.21 0.02 . 1 . . . . 46 THR HB . 16656 1 354 . 1 1 27 27 THR HG1 H 1 5.73 0.02 . 1 . . . . 46 THR HG1 . 16656 1 355 . 1 1 27 27 THR HG21 H 1 1.16 0.02 . 1 . . . . 46 THR HG2 . 16656 1 356 . 1 1 27 27 THR HG22 H 1 1.16 0.02 . 1 . . . . 46 THR HG2 . 16656 1 357 . 1 1 27 27 THR HG23 H 1 1.16 0.02 . 1 . . . . 46 THR HG2 . 16656 1 358 . 1 1 27 27 THR C C 13 175.5 0.2 . 1 . . . . 46 THR C . 16656 1 359 . 1 1 27 27 THR CA C 13 59.2 0.2 . 1 . . . . 46 THR CA . 16656 1 360 . 1 1 27 27 THR CB C 13 70.2 0.2 . 1 . . . . 46 THR CB . 16656 1 361 . 1 1 27 27 THR CG2 C 13 18.9 0.2 . 1 . . . . 46 THR CG2 . 16656 1 362 . 1 1 27 27 THR N N 15 121 0.2 . 1 . . . . 46 THR N . 16656 1 363 . 1 1 28 28 ILE H H 1 8.68 0.02 . 1 . . . . 47 ILE H . 16656 1 364 . 1 1 28 28 ILE HA H 1 3.77 0.02 . 1 . . . . 47 ILE HA . 16656 1 365 . 1 1 28 28 ILE HB H 1 2.06 0.02 . 1 . . . . 47 ILE HB . 16656 1 366 . 1 1 28 28 ILE HD11 H 1 0.92 0.02 . 1 . . . . 47 ILE HD1 . 16656 1 367 . 1 1 28 28 ILE HD12 H 1 0.92 0.02 . 1 . . . . 47 ILE HD1 . 16656 1 368 . 1 1 28 28 ILE HD13 H 1 0.92 0.02 . 1 . . . . 47 ILE HD1 . 16656 1 369 . 1 1 28 28 ILE HG12 H 1 1.36 0.02 . 2 . . . . 47 ILE HG12 . 16656 1 370 . 1 1 28 28 ILE HG13 H 1 1.68 0.02 . 2 . . . . 47 ILE HG13 . 16656 1 371 . 1 1 28 28 ILE HG21 H 1 0.96 0.02 . 1 . . . . 47 ILE HG2 . 16656 1 372 . 1 1 28 28 ILE HG22 H 1 0.96 0.02 . 1 . . . . 47 ILE HG2 . 16656 1 373 . 1 1 28 28 ILE HG23 H 1 0.96 0.02 . 1 . . . . 47 ILE HG2 . 16656 1 374 . 1 1 28 28 ILE C C 13 177.9 0.2 . 1 . . . . 47 ILE C . 16656 1 375 . 1 1 28 28 ILE CA C 13 65.5 0.2 . 1 . . . . 47 ILE CA . 16656 1 376 . 1 1 28 28 ILE CB C 13 38.2 0.2 . 1 . . . . 47 ILE CB . 16656 1 377 . 1 1 28 28 ILE CD1 C 13 12.5 0.2 . 1 . . . . 47 ILE CD1 . 16656 1 378 . 1 1 28 28 ILE CG1 C 13 28.6 0.2 . 1 . . . . 47 ILE CG1 . 16656 1 379 . 1 1 28 28 ILE CG2 C 13 17.2 0.2 . 1 . . . . 47 ILE CG2 . 16656 1 380 . 1 1 28 28 ILE N N 15 120.9 0.2 . 1 . . . . 47 ILE N . 16656 1 381 . 1 1 29 29 GLN H H 1 8.49 0.02 . 1 . . . . 48 GLN H . 16656 1 382 . 1 1 29 29 GLN HA H 1 4.71 0.02 . 1 . . . . 48 GLN HA . 16656 1 383 . 1 1 29 29 GLN HB2 H 1 1.60 0.02 . 2 . . . . 48 GLN HB2 . 16656 1 384 . 1 1 29 29 GLN HB3 H 1 2.35 0.02 . 2 . . . . 48 GLN HB3 . 16656 1 385 . 1 1 29 29 GLN HE21 H 1 7.3 0.02 . 2 . . . . 48 GLN HE21 . 16656 1 386 . 1 1 29 29 GLN HE22 H 1 6.98 0.02 . 2 . . . . 48 GLN HE22 . 16656 1 387 . 1 1 29 29 GLN HG2 H 1 2.36 0.02 . 2 . . . . 48 GLN HG2 . 16656 1 388 . 1 1 29 29 GLN HG3 H 1 2.5 0.02 . 2 . . . . 48 GLN HG3 . 16656 1 389 . 1 1 29 29 GLN C C 13 175.1 0.2 . 1 . . . . 48 GLN C . 16656 1 390 . 1 1 29 29 GLN CA C 13 54.7 0.2 . 1 . . . . 48 GLN CA . 16656 1 391 . 1 1 29 29 GLN CB C 13 28.4 0.2 . 1 . . . . 48 GLN CB . 16656 1 392 . 1 1 29 29 GLN CD C 13 179.6 0.2 . 1 . . . . 48 GLN CD . 16656 1 393 . 1 1 29 29 GLN CG C 13 33 0.2 . 1 . . . . 48 GLN CG . 16656 1 394 . 1 1 29 29 GLN N N 15 113 0.2 . 1 . . . . 48 GLN N . 16656 1 395 . 1 1 29 29 GLN NE2 N 15 112 0.2 . 1 . . . . 48 GLN NE2 . 16656 1 396 . 1 1 30 30 GLY H H 1 7.58 0.02 . 1 . . . . 49 GLY H . 16656 1 397 . 1 1 30 30 GLY HA2 H 1 3.86 0.02 . 2 . . . . 49 GLY HA2 . 16656 1 398 . 1 1 30 30 GLY HA3 H 1 4.49 0.02 . 2 . . . . 49 GLY HA3 . 16656 1 399 . 1 1 30 30 GLY C C 13 171.8 0.2 . 1 . . . . 49 GLY C . 16656 1 400 . 1 1 30 30 GLY CA C 13 44.7 0.2 . 1 . . . . 49 GLY CA . 16656 1 401 . 1 1 30 30 GLY N N 15 106.2 0.2 . 1 . . . . 49 GLY N . 16656 1 402 . 1 1 31 31 VAL H H 1 9.13 0.02 . 1 . . . . 50 VAL H . 16656 1 403 . 1 1 31 31 VAL HA H 1 4.83 0.02 . 1 . . . . 50 VAL HA . 16656 1 404 . 1 1 31 31 VAL HB H 1 1.99 0.02 . 1 . . . . 50 VAL HB . 16656 1 405 . 1 1 31 31 VAL HG11 H 1 0.85 0.02 . 2 . . . . 50 VAL HG1 . 16656 1 406 . 1 1 31 31 VAL HG12 H 1 0.85 0.02 . 2 . . . . 50 VAL HG1 . 16656 1 407 . 1 1 31 31 VAL HG13 H 1 0.85 0.02 . 2 . . . . 50 VAL HG1 . 16656 1 408 . 1 1 31 31 VAL HG21 H 1 1 0.02 . 2 . . . . 50 VAL HG2 . 16656 1 409 . 1 1 31 31 VAL HG22 H 1 1 0.02 . 2 . . . . 50 VAL HG2 . 16656 1 410 . 1 1 31 31 VAL HG23 H 1 1 0.02 . 2 . . . . 50 VAL HG2 . 16656 1 411 . 1 1 31 31 VAL C C 13 175 0.2 . 1 . . . . 50 VAL C . 16656 1 412 . 1 1 31 31 VAL CA C 13 61.9 0.2 . 1 . . . . 50 VAL CA . 16656 1 413 . 1 1 31 31 VAL CB C 13 33.8 0.2 . 1 . . . . 50 VAL CB . 16656 1 414 . 1 1 31 31 VAL CG1 C 13 22.7 0.2 . 2 . . . . 50 VAL CG1 . 16656 1 415 . 1 1 31 31 VAL CG2 C 13 22.8 0.2 . 2 . . . . 50 VAL CG2 . 16656 1 416 . 1 1 31 31 VAL N N 15 124.2 0.2 . 1 . . . . 50 VAL N . 16656 1 417 . 1 1 32 32 LEU H H 1 9.46 0.02 . 1 . . . . 51 LEU H . 16656 1 418 . 1 1 32 32 LEU HA H 1 5.22 0.02 . 1 . . . . 51 LEU HA . 16656 1 419 . 1 1 32 32 LEU HB2 H 1 1.19 0.02 . 2 . . . . 51 LEU HB2 . 16656 1 420 . 1 1 32 32 LEU HB3 H 1 1.59 0.02 . 2 . . . . 51 LEU HB3 . 16656 1 421 . 1 1 32 32 LEU HD11 H 1 0.60 0.02 . 2 . . . . 51 LEU HD1 . 16656 1 422 . 1 1 32 32 LEU HD12 H 1 0.60 0.02 . 2 . . . . 51 LEU HD1 . 16656 1 423 . 1 1 32 32 LEU HD13 H 1 0.60 0.02 . 2 . . . . 51 LEU HD1 . 16656 1 424 . 1 1 32 32 LEU HD21 H 1 0.57 0.02 . 2 . . . . 51 LEU HD2 . 16656 1 425 . 1 1 32 32 LEU HD22 H 1 0.57 0.02 . 2 . . . . 51 LEU HD2 . 16656 1 426 . 1 1 32 32 LEU HD23 H 1 0.57 0.02 . 2 . . . . 51 LEU HD2 . 16656 1 427 . 1 1 32 32 LEU HG H 1 1.44 0.02 . 1 . . . . 51 LEU HG . 16656 1 428 . 1 1 32 32 LEU C C 13 174.3 0.2 . 1 . . . . 51 LEU C . 16656 1 429 . 1 1 32 32 LEU CA C 13 53.5 0.2 . 1 . . . . 51 LEU CA . 16656 1 430 . 1 1 32 32 LEU CB C 13 44.4 0.2 . 1 . . . . 51 LEU CB . 16656 1 431 . 1 1 32 32 LEU CD1 C 13 25.2 0.2 . 2 . . . . 51 LEU CD1 . 16656 1 432 . 1 1 32 32 LEU CD2 C 13 26.5 0.2 . 2 . . . . 51 LEU CD2 . 16656 1 433 . 1 1 32 32 LEU CG C 13 27.6 0.2 . 1 . . . . 51 LEU CG . 16656 1 434 . 1 1 32 32 LEU N N 15 130.5 0.2 . 1 . . . . 51 LEU N . 16656 1 435 . 1 1 33 33 SER H H 1 9.06 0.02 . 1 . . . . 52 SER H . 16656 1 436 . 1 1 33 33 SER HA H 1 5.31 0.02 . 1 . . . . 52 SER HA . 16656 1 437 . 1 1 33 33 SER HB2 H 1 3.75 0.02 . 2 . . . . 52 SER HB2 . 16656 1 438 . 1 1 33 33 SER HB3 H 1 3.75 0.02 . 2 . . . . 52 SER HB3 . 16656 1 439 . 1 1 33 33 SER C C 13 173.6 0.2 . 1 . . . . 52 SER C . 16656 1 440 . 1 1 33 33 SER CA C 13 56.1 0.2 . 1 . . . . 52 SER CA . 16656 1 441 . 1 1 33 33 SER CB C 13 64.3 0.2 . 1 . . . . 52 SER CB . 16656 1 442 . 1 1 33 33 SER N N 15 120.9 0.2 . 1 . . . . 52 SER N . 16656 1 443 . 1 1 34 34 ILE H H 1 8.98 0.02 . 1 . . . . 53 ILE H . 16656 1 444 . 1 1 34 34 ILE HA H 1 4.64 0.02 . 1 . . . . 53 ILE HA . 16656 1 445 . 1 1 34 34 ILE HB H 1 1.81 0.02 . 1 . . . . 53 ILE HB . 16656 1 446 . 1 1 34 34 ILE HD11 H 1 0.73 0.02 . 1 . . . . 53 ILE HD1 . 16656 1 447 . 1 1 34 34 ILE HD12 H 1 0.73 0.02 . 1 . . . . 53 ILE HD1 . 16656 1 448 . 1 1 34 34 ILE HD13 H 1 0.73 0.02 . 1 . . . . 53 ILE HD1 . 16656 1 449 . 1 1 34 34 ILE HG12 H 1 1.56 0.02 . 2 . . . . 53 ILE HG12 . 16656 1 450 . 1 1 34 34 ILE HG13 H 1 1.66 0.02 . 2 . . . . 53 ILE HG13 . 16656 1 451 . 1 1 34 34 ILE HG21 H 1 0.79 0.02 . 1 . . . . 53 ILE HG2 . 16656 1 452 . 1 1 34 34 ILE HG22 H 1 0.79 0.02 . 1 . . . . 53 ILE HG2 . 16656 1 453 . 1 1 34 34 ILE HG23 H 1 0.79 0.02 . 1 . . . . 53 ILE HG2 . 16656 1 454 . 1 1 34 34 ILE C C 13 174.2 0.2 . 1 . . . . 53 ILE C . 16656 1 455 . 1 1 34 34 ILE CA C 13 60.4 0.2 . 1 . . . . 53 ILE CA . 16656 1 456 . 1 1 34 34 ILE CB C 13 40 0.2 . 1 . . . . 53 ILE CB . 16656 1 457 . 1 1 34 34 ILE CD1 C 13 15.6 0.2 . 1 . . . . 53 ILE CD1 . 16656 1 458 . 1 1 34 34 ILE CG1 C 13 26.9 0.2 . 1 . . . . 53 ILE CG1 . 16656 1 459 . 1 1 34 34 ILE CG2 C 13 18.2 0.2 . 1 . . . . 53 ILE CG2 . 16656 1 460 . 1 1 34 34 ILE N N 15 128.6 0.2 . 1 . . . . 53 ILE N . 16656 1 461 . 1 1 35 35 LYS H H 1 8.66 0.02 . 1 . . . . 54 LYS H . 16656 1 462 . 1 1 35 35 LYS HA H 1 5.2 0.02 . 1 . . . . 54 LYS HA . 16656 1 463 . 1 1 35 35 LYS HB2 H 1 1.62 0.02 . 2 . . . . 54 LYS HB2 . 16656 1 464 . 1 1 35 35 LYS HB3 H 1 1.97 0.02 . 2 . . . . 54 LYS HB3 . 16656 1 465 . 1 1 35 35 LYS HD2 H 1 1.61 0.02 . 2 . . . . 54 LYS HD2 . 16656 1 466 . 1 1 35 35 LYS HD3 H 1 1.61 0.02 . 2 . . . . 54 LYS HD3 . 16656 1 467 . 1 1 35 35 LYS HE2 H 1 2.91 0.02 . 2 . . . . 54 LYS HE2 . 16656 1 468 . 1 1 35 35 LYS HE3 H 1 2.91 0.02 . 2 . . . . 54 LYS HE3 . 16656 1 469 . 1 1 35 35 LYS HG2 H 1 1.34 0.02 . 2 . . . . 54 LYS HG2 . 16656 1 470 . 1 1 35 35 LYS HG3 H 1 1.56 0.02 . 2 . . . . 54 LYS HG3 . 16656 1 471 . 1 1 35 35 LYS C C 13 177 0.2 . 1 . . . . 54 LYS C . 16656 1 472 . 1 1 35 35 LYS CA C 13 54.3 0.2 . 1 . . . . 54 LYS CA . 16656 1 473 . 1 1 35 35 LYS CB C 13 36.4 0.2 . 1 . . . . 54 LYS CB . 16656 1 474 . 1 1 35 35 LYS CD C 13 29.4 0.2 . 1 . . . . 54 LYS CD . 16656 1 475 . 1 1 35 35 LYS CE C 13 42 0.2 . 1 . . . . 54 LYS CE . 16656 1 476 . 1 1 35 35 LYS CG C 13 25.4 0.2 . 1 . . . . 54 LYS CG . 16656 1 477 . 1 1 35 35 LYS N N 15 124.4 0.2 . 1 . . . . 54 LYS N . 16656 1 478 . 1 1 36 36 GLY H H 1 8.23 0.02 . 1 . . . . 55 GLY H . 16656 1 479 . 1 1 36 36 GLY HA2 H 1 3.92 0.02 . 2 . . . . 55 GLY HA2 . 16656 1 480 . 1 1 36 36 GLY HA3 H 1 4.89 0.02 . 2 . . . . 55 GLY HA3 . 16656 1 481 . 1 1 36 36 GLY C C 13 171 0.2 . 1 . . . . 55 GLY C . 16656 1 482 . 1 1 36 36 GLY CA C 13 46.5 0.2 . 1 . . . . 55 GLY CA . 16656 1 483 . 1 1 36 36 GLY N N 15 111.7 0.2 . 1 . . . . 55 GLY N . 16656 1 484 . 1 1 37 37 GLU H H 1 8.97 0.02 . 1 . . . . 56 GLU H . 16656 1 485 . 1 1 37 37 GLU HA H 1 4.83 0.02 . 1 . . . . 56 GLU HA . 16656 1 486 . 1 1 37 37 GLU HB2 H 1 1.91 0.02 . 2 . . . . 56 GLU HB2 . 16656 1 487 . 1 1 37 37 GLU HB3 H 1 2.09 0.02 . 2 . . . . 56 GLU HB3 . 16656 1 488 . 1 1 37 37 GLU HG2 H 1 2.3 0.02 . 2 . . . . 56 GLU HG2 . 16656 1 489 . 1 1 37 37 GLU HG3 H 1 2.3 0.02 . 2 . . . . 56 GLU HG3 . 16656 1 490 . 1 1 37 37 GLU C C 13 174 0.2 . 1 . . . . 56 GLU C . 16656 1 491 . 1 1 37 37 GLU CA C 13 54.7 0.2 . 1 . . . . 56 GLU CA . 16656 1 492 . 1 1 37 37 GLU CB C 13 34.0 0.2 . 1 . . . . 56 GLU CB . 16656 1 493 . 1 1 37 37 GLU CG C 13 35.6 0.2 . 1 . . . . 56 GLU CG . 16656 1 494 . 1 1 37 37 GLU N N 15 121.2 0.2 . 1 . . . . 56 GLU N . 16656 1 495 . 1 1 38 38 LYS H H 1 8.87 0.02 . 1 . . . . 57 LYS H . 16656 1 496 . 1 1 38 38 LYS HA H 1 3.79 0.02 . 1 . . . . 57 LYS HA . 16656 1 497 . 1 1 38 38 LYS HB2 H 1 1.88 0.02 . 2 . . . . 57 LYS HB2 . 16656 1 498 . 1 1 38 38 LYS HB3 H 1 1.94 0.02 . 2 . . . . 57 LYS HB3 . 16656 1 499 . 1 1 38 38 LYS HD2 H 1 1.58 0.02 . 2 . . . . 57 LYS HD2 . 16656 1 500 . 1 1 38 38 LYS HD3 H 1 1.7 0.02 . 2 . . . . 57 LYS HD3 . 16656 1 501 . 1 1 38 38 LYS HE2 H 1 2.95 0.02 . 2 . . . . 57 LYS HE2 . 16656 1 502 . 1 1 38 38 LYS HE3 H 1 2.95 0.02 . 2 . . . . 57 LYS HE3 . 16656 1 503 . 1 1 38 38 LYS HG2 H 1 1.37 0.02 . 2 . . . . 57 LYS HG2 . 16656 1 504 . 1 1 38 38 LYS HG3 H 1 1.37 0.02 . 2 . . . . 57 LYS HG3 . 16656 1 505 . 1 1 38 38 LYS C C 13 175.5 0.2 . 1 . . . . 57 LYS C . 16656 1 506 . 1 1 38 38 LYS CA C 13 56.8 0.2 . 1 . . . . 57 LYS CA . 16656 1 507 . 1 1 38 38 LYS CB C 13 29.9 0.2 . 1 . . . . 57 LYS CB . 16656 1 508 . 1 1 38 38 LYS CD C 13 29.6 0.2 . 1 . . . . 57 LYS CD . 16656 1 509 . 1 1 38 38 LYS CE C 13 42.3 0.2 . 1 . . . . 57 LYS CE . 16656 1 510 . 1 1 38 38 LYS CG C 13 25.6 0.2 . 1 . . . . 57 LYS CG . 16656 1 511 . 1 1 38 38 LYS N N 15 116.9 0.2 . 1 . . . . 57 LYS N . 16656 1 512 . 1 1 39 39 LEU H H 1 9.4 0.02 . 1 . . . . 58 LEU H . 16656 1 513 . 1 1 39 39 LEU HA H 1 4.83 0.02 . 1 . . . . 58 LEU HA . 16656 1 514 . 1 1 39 39 LEU HB2 H 1 1 0.02 . 2 . . . . 58 LEU HB2 . 16656 1 515 . 1 1 39 39 LEU HB3 H 1 1.80 0.02 . 2 . . . . 58 LEU HB3 . 16656 1 516 . 1 1 39 39 LEU HD11 H 1 0.43 0.02 . 2 . . . . 58 LEU HD1 . 16656 1 517 . 1 1 39 39 LEU HD12 H 1 0.43 0.02 . 2 . . . . 58 LEU HD1 . 16656 1 518 . 1 1 39 39 LEU HD13 H 1 0.43 0.02 . 2 . . . . 58 LEU HD1 . 16656 1 519 . 1 1 39 39 LEU HD21 H 1 0.44 0.02 . 2 . . . . 58 LEU HD2 . 16656 1 520 . 1 1 39 39 LEU HD22 H 1 0.44 0.02 . 2 . . . . 58 LEU HD2 . 16656 1 521 . 1 1 39 39 LEU HD23 H 1 0.44 0.02 . 2 . . . . 58 LEU HD2 . 16656 1 522 . 1 1 39 39 LEU HG H 1 1.5 0.02 . 1 . . . . 58 LEU HG . 16656 1 523 . 1 1 39 39 LEU C C 13 178.5 0.2 . 1 . . . . 58 LEU C . 16656 1 524 . 1 1 39 39 LEU CA C 13 55.3 0.2 . 1 . . . . 58 LEU CA . 16656 1 525 . 1 1 39 39 LEU CB C 13 42.8 0.2 . 1 . . . . 58 LEU CB . 16656 1 526 . 1 1 39 39 LEU CD1 C 13 23.1 0.2 . 2 . . . . 58 LEU CD1 . 16656 1 527 . 1 1 39 39 LEU CD2 C 13 26.4 0.2 . 2 . . . . 58 LEU CD2 . 16656 1 528 . 1 1 39 39 LEU CG C 13 26.3 0.2 . 1 . . . . 58 LEU CG . 16656 1 529 . 1 1 39 39 LEU N N 15 118.3 0.2 . 1 . . . . 58 LEU N . 16656 1 530 . 1 1 40 40 GLY H H 1 8.84 0.02 . 1 . . . . 59 GLY H . 16656 1 531 . 1 1 40 40 GLY HA2 H 1 3.77 0.02 . 2 . . . . 59 GLY HA2 . 16656 1 532 . 1 1 40 40 GLY HA3 H 1 4.50 0.02 . 2 . . . . 59 GLY HA3 . 16656 1 533 . 1 1 40 40 GLY CA C 13 44.3 0.2 . 1 . . . . 59 GLY CA . 16656 1 534 . 1 1 40 40 GLY N N 15 106.7 0.2 . 1 . . . . 59 GLY N . 16656 1 535 . 1 1 46 46 LEU H H 1 9.07 0.02 . 1 . . . . 65 LEU H . 16656 1 536 . 1 1 46 46 LEU HA H 1 4.05 0.02 . 1 . . . . 65 LEU HA . 16656 1 537 . 1 1 46 46 LEU HB2 H 1 1.59 0.02 . 2 . . . . 65 LEU HB2 . 16656 1 538 . 1 1 46 46 LEU HB3 H 1 1.78 0.02 . 2 . . . . 65 LEU HB3 . 16656 1 539 . 1 1 46 46 LEU HD11 H 1 0.94 0.02 . 2 . . . . 65 LEU HD1 . 16656 1 540 . 1 1 46 46 LEU HD12 H 1 0.94 0.02 . 2 . . . . 65 LEU HD1 . 16656 1 541 . 1 1 46 46 LEU HD13 H 1 0.94 0.02 . 2 . . . . 65 LEU HD1 . 16656 1 542 . 1 1 46 46 LEU HD21 H 1 0.66 0.02 . 2 . . . . 65 LEU HD2 . 16656 1 543 . 1 1 46 46 LEU HD22 H 1 0.66 0.02 . 2 . . . . 65 LEU HD2 . 16656 1 544 . 1 1 46 46 LEU HD23 H 1 0.66 0.02 . 2 . . . . 65 LEU HD2 . 16656 1 545 . 1 1 46 46 LEU HG H 1 1.60 0.02 . 1 . . . . 65 LEU HG . 16656 1 546 . 1 1 46 46 LEU C C 13 179.1 0.2 . 1 . . . . 65 LEU C . 16656 1 547 . 1 1 46 46 LEU CA C 13 57.1 0.2 . 1 . . . . 65 LEU CA . 16656 1 548 . 1 1 46 46 LEU CB C 13 41 0.2 . 1 . . . . 65 LEU CB . 16656 1 549 . 1 1 46 46 LEU CD1 C 13 25.4 0.2 . 2 . . . . 65 LEU CD1 . 16656 1 550 . 1 1 46 46 LEU CD2 C 13 22.5 0.2 . 2 . . . . 65 LEU CD2 . 16656 1 551 . 1 1 46 46 LEU CG C 13 27.1 0.2 . 1 . . . . 65 LEU CG . 16656 1 552 . 1 1 46 46 LEU N N 15 125.4 0.2 . 1 . . . . 65 LEU N . 16656 1 553 . 1 1 47 47 LYS H H 1 8.28 0.02 . 1 . . . . 66 LYS H . 16656 1 554 . 1 1 47 47 LYS HA H 1 4.14 0.02 . 1 . . . . 66 LYS HA . 16656 1 555 . 1 1 47 47 LYS HB2 H 1 1.94 0.02 . 2 . . . . 66 LYS HB2 . 16656 1 556 . 1 1 47 47 LYS HB3 H 1 1.94 0.02 . 2 . . . . 66 LYS HB3 . 16656 1 557 . 1 1 47 47 LYS HD2 H 1 1.7 0.02 . 2 . . . . 66 LYS HD2 . 16656 1 558 . 1 1 47 47 LYS HD3 H 1 1.7 0.02 . 2 . . . . 66 LYS HD3 . 16656 1 559 . 1 1 47 47 LYS HE2 H 1 2.98 0.02 . 2 . . . . 66 LYS HE2 . 16656 1 560 . 1 1 47 47 LYS HE3 H 1 2.98 0.02 . 2 . . . . 66 LYS HE3 . 16656 1 561 . 1 1 47 47 LYS HG2 H 1 1.43 0.02 . 2 . . . . 66 LYS HG2 . 16656 1 562 . 1 1 47 47 LYS HG3 H 1 1.49 0.02 . 2 . . . . 66 LYS HG3 . 16656 1 563 . 1 1 47 47 LYS C C 13 178.1 0.2 . 1 . . . . 66 LYS C . 16656 1 564 . 1 1 47 47 LYS CA C 13 59.1 0.2 . 1 . . . . 66 LYS CA . 16656 1 565 . 1 1 47 47 LYS CB C 13 31.4 0.2 . 1 . . . . 66 LYS CB . 16656 1 566 . 1 1 47 47 LYS CD C 13 29 0.2 . 1 . . . . 66 LYS CD . 16656 1 567 . 1 1 47 47 LYS CE C 13 42.1 0.2 . 1 . . . . 66 LYS CE . 16656 1 568 . 1 1 47 47 LYS CG C 13 25.1 0.2 . 1 . . . . 66 LYS CG . 16656 1 569 . 1 1 47 47 LYS N N 15 121.7 0.2 . 1 . . . . 66 LYS N . 16656 1 570 . 1 1 48 48 ALA H H 1 7.51 0.02 . 1 . . . . 67 ALA H . 16656 1 571 . 1 1 48 48 ALA HA H 1 4.38 0.02 . 1 . . . . 67 ALA HA . 16656 1 572 . 1 1 48 48 ALA HB1 H 1 1.34 0.02 . 1 . . . . 67 ALA HB . 16656 1 573 . 1 1 48 48 ALA HB2 H 1 1.34 0.02 . 1 . . . . 67 ALA HB . 16656 1 574 . 1 1 48 48 ALA HB3 H 1 1.34 0.02 . 1 . . . . 67 ALA HB . 16656 1 575 . 1 1 48 48 ALA C C 13 178.3 0.2 . 1 . . . . 67 ALA C . 16656 1 576 . 1 1 48 48 ALA CA C 13 51.6 0.2 . 1 . . . . 67 ALA CA . 16656 1 577 . 1 1 48 48 ALA CB C 13 19.5 0.2 . 1 . . . . 67 ALA CB . 16656 1 578 . 1 1 48 48 ALA N N 15 119.3 0.2 . 1 . . . . 67 ALA N . 16656 1 579 . 1 1 49 49 GLY H H 1 8 0.02 . 1 . . . . 68 GLY H . 16656 1 580 . 1 1 49 49 GLY HA2 H 1 4.03 0.02 . 2 . . . . 68 GLY HA2 . 16656 1 581 . 1 1 49 49 GLY HA3 H 1 4.17 0.02 . 2 . . . . 68 GLY HA3 . 16656 1 582 . 1 1 49 49 GLY C C 13 173.6 0.2 . 1 . . . . 68 GLY C . 16656 1 583 . 1 1 49 49 GLY CA C 13 47.0 0.2 . 1 . . . . 68 GLY CA . 16656 1 584 . 1 1 49 49 GLY N N 15 109.9 0.2 . 1 . . . . 68 GLY N . 16656 1 585 . 1 1 50 50 GLN H H 1 7.96 0.02 . 1 . . . . 69 GLN H . 16656 1 586 . 1 1 50 50 GLN HA H 1 5.25 0.02 . 1 . . . . 69 GLN HA . 16656 1 587 . 1 1 50 50 GLN HB2 H 1 1.72 0.02 . 2 . . . . 69 GLN HB2 . 16656 1 588 . 1 1 50 50 GLN HB3 H 1 2.15 0.02 . 2 . . . . 69 GLN HB3 . 16656 1 589 . 1 1 50 50 GLN HE21 H 1 7.21 0.02 . 2 . . . . 69 GLN HE21 . 16656 1 590 . 1 1 50 50 GLN HE22 H 1 6.79 0.02 . 2 . . . . 69 GLN HE22 . 16656 1 591 . 1 1 50 50 GLN HG2 H 1 2.16 0.02 . 2 . . . . 69 GLN HG2 . 16656 1 592 . 1 1 50 50 GLN HG3 H 1 2.26 0.02 . 2 . . . . 69 GLN HG3 . 16656 1 593 . 1 1 50 50 GLN C C 13 174.5 0.2 . 1 . . . . 69 GLN C . 16656 1 594 . 1 1 50 50 GLN CA C 13 54.8 0.2 . 1 . . . . 69 GLN CA . 16656 1 595 . 1 1 50 50 GLN CB C 13 31.8 0.2 . 1 . . . . 69 GLN CB . 16656 1 596 . 1 1 50 50 GLN CD C 13 178.8 0.2 . 1 . . . . 69 GLN CD . 16656 1 597 . 1 1 50 50 GLN CG C 13 33.6 0.2 . 1 . . . . 69 GLN CG . 16656 1 598 . 1 1 50 50 GLN N N 15 118.1 0.2 . 1 . . . . 69 GLN N . 16656 1 599 . 1 1 50 50 GLN NE2 N 15 110.1 0.2 . 1 . . . . 69 GLN NE2 . 16656 1 600 . 1 1 51 51 VAL H H 1 8.43 0.02 . 1 . . . . 70 VAL H . 16656 1 601 . 1 1 51 51 VAL HA H 1 4.84 0.02 . 1 . . . . 70 VAL HA . 16656 1 602 . 1 1 51 51 VAL HB H 1 1.75 0.02 . 1 . . . . 70 VAL HB . 16656 1 603 . 1 1 51 51 VAL HG11 H 1 0.85 0.02 . 2 . . . . 70 VAL HG1 . 16656 1 604 . 1 1 51 51 VAL HG12 H 1 0.85 0.02 . 2 . . . . 70 VAL HG1 . 16656 1 605 . 1 1 51 51 VAL HG13 H 1 0.85 0.02 . 2 . . . . 70 VAL HG1 . 16656 1 606 . 1 1 51 51 VAL HG21 H 1 0.91 0.02 . 2 . . . . 70 VAL HG2 . 16656 1 607 . 1 1 51 51 VAL HG22 H 1 0.91 0.02 . 2 . . . . 70 VAL HG2 . 16656 1 608 . 1 1 51 51 VAL HG23 H 1 0.91 0.02 . 2 . . . . 70 VAL HG2 . 16656 1 609 . 1 1 51 51 VAL C C 13 172.2 0.2 . 1 . . . . 70 VAL C . 16656 1 610 . 1 1 51 51 VAL CA C 13 59.4 0.2 . 1 . . . . 70 VAL CA . 16656 1 611 . 1 1 51 51 VAL CB C 13 36.0 0.2 . 1 . . . . 70 VAL CB . 16656 1 612 . 1 1 51 51 VAL CG1 C 13 21.2 0.2 . 2 . . . . 70 VAL CG1 . 16656 1 613 . 1 1 51 51 VAL CG2 C 13 22.3 0.2 . 2 . . . . 70 VAL CG2 . 16656 1 614 . 1 1 51 51 VAL N N 15 122 0.2 . 1 . . . . 70 VAL N . 16656 1 615 . 1 1 52 52 GLU H H 1 8.73 0.02 . 1 . . . . 71 GLU H . 16656 1 616 . 1 1 52 52 GLU HA H 1 5.35 0.02 . 1 . . . . 71 GLU HA . 16656 1 617 . 1 1 52 52 GLU HB2 H 1 1.98 0.02 . 2 . . . . 71 GLU HB2 . 16656 1 618 . 1 1 52 52 GLU HB3 H 1 1.98 0.02 . 2 . . . . 71 GLU HB3 . 16656 1 619 . 1 1 52 52 GLU HG2 H 1 2.09 0.02 . 2 . . . . 71 GLU HG2 . 16656 1 620 . 1 1 52 52 GLU HG3 H 1 2.32 0.02 . 2 . . . . 71 GLU HG3 . 16656 1 621 . 1 1 52 52 GLU C C 13 175 0.2 . 1 . . . . 71 GLU C . 16656 1 622 . 1 1 52 52 GLU CA C 13 54.5 0.2 . 1 . . . . 71 GLU CA . 16656 1 623 . 1 1 52 52 GLU CB C 13 32.6 0.2 . 1 . . . . 71 GLU CB . 16656 1 624 . 1 1 52 52 GLU CG C 13 34.9 0.2 . 1 . . . . 71 GLU CG . 16656 1 625 . 1 1 52 52 GLU N N 15 124.6 0.2 . 1 . . . . 71 GLU N . 16656 1 626 . 1 1 53 53 VAL H H 1 9.75 0.02 . 1 . . . . 72 VAL H . 16656 1 627 . 1 1 53 53 VAL HA H 1 4.90 0.02 . 1 . . . . 72 VAL HA . 16656 1 628 . 1 1 53 53 VAL HB H 1 1.95 0.02 . 1 . . . . 72 VAL HB . 16656 1 629 . 1 1 53 53 VAL HG11 H 1 0.87 0.02 . 2 . . . . 72 VAL HG1 . 16656 1 630 . 1 1 53 53 VAL HG12 H 1 0.87 0.02 . 2 . . . . 72 VAL HG1 . 16656 1 631 . 1 1 53 53 VAL HG13 H 1 0.87 0.02 . 2 . . . . 72 VAL HG1 . 16656 1 632 . 1 1 53 53 VAL HG21 H 1 0.87 0.02 . 2 . . . . 72 VAL HG2 . 16656 1 633 . 1 1 53 53 VAL HG22 H 1 0.87 0.02 . 2 . . . . 72 VAL HG2 . 16656 1 634 . 1 1 53 53 VAL HG23 H 1 0.87 0.02 . 2 . . . . 72 VAL HG2 . 16656 1 635 . 1 1 53 53 VAL C C 13 173.1 0.2 . 1 . . . . 72 VAL C . 16656 1 636 . 1 1 53 53 VAL CA C 13 60.2 0.2 . 1 . . . . 72 VAL CA . 16656 1 637 . 1 1 53 53 VAL CB C 13 35.0 0.2 . 1 . . . . 72 VAL CB . 16656 1 638 . 1 1 53 53 VAL CG1 C 13 21.5 0.2 . 2 . . . . 72 VAL CG1 . 16656 1 639 . 1 1 53 53 VAL CG2 C 13 20.9 0.2 . 2 . . . . 72 VAL CG2 . 16656 1 640 . 1 1 53 53 VAL N N 15 127.1 0.2 . 1 . . . . 72 VAL N . 16656 1 641 . 1 1 54 54 GLU H H 1 8.74 0.02 . 1 . . . . 73 GLU H . 16656 1 642 . 1 1 54 54 GLU HA H 1 5.6 0.02 . 1 . . . . 73 GLU HA . 16656 1 643 . 1 1 54 54 GLU HB2 H 1 1.62 0.02 . 2 . . . . 73 GLU HB2 . 16656 1 644 . 1 1 54 54 GLU HB3 H 1 1.75 0.02 . 2 . . . . 73 GLU HB3 . 16656 1 645 . 1 1 54 54 GLU HG2 H 1 1.87 0.02 . 2 . . . . 73 GLU HG2 . 16656 1 646 . 1 1 54 54 GLU HG3 H 1 1.97 0.02 . 2 . . . . 73 GLU HG3 . 16656 1 647 . 1 1 54 54 GLU C C 13 174.5 0.2 . 1 . . . . 73 GLU C . 16656 1 648 . 1 1 54 54 GLU CA C 13 52.6 0.2 . 1 . . . . 73 GLU CA . 16656 1 649 . 1 1 54 54 GLU CB C 13 33.6 0.2 . 1 . . . . 73 GLU CB . 16656 1 650 . 1 1 54 54 GLU CG C 13 33.6 0.2 . 1 . . . . 73 GLU CG . 16656 1 651 . 1 1 54 54 GLU N N 15 122.3 0.2 . 1 . . . . 73 GLU N . 16656 1 652 . 1 1 55 55 GLY H H 1 8.16 0.02 . 1 . . . . 74 GLY H . 16656 1 653 . 1 1 55 55 GLY HA2 H 1 3.73 0.02 . 2 . . . . 74 GLY HA2 . 16656 1 654 . 1 1 55 55 GLY HA3 H 1 4.39 0.02 . 2 . . . . 74 GLY HA3 . 16656 1 655 . 1 1 55 55 GLY C C 13 171 0.2 . 1 . . . . 74 GLY C . 16656 1 656 . 1 1 55 55 GLY CA C 13 45.6 0.2 . 1 . . . . 74 GLY CA . 16656 1 657 . 1 1 55 55 GLY N N 15 105.8 0.2 . 1 . . . . 74 GLY N . 16656 1 658 . 1 1 56 56 LEU H H 1 7.96 0.02 . 1 . . . . 75 LEU H . 16656 1 659 . 1 1 56 56 LEU HA H 1 4.75 0.02 . 1 . . . . 75 LEU HA . 16656 1 660 . 1 1 56 56 LEU HB2 H 1 1.44 0.02 . 2 . . . . 75 LEU HB2 . 16656 1 661 . 1 1 56 56 LEU HB3 H 1 1.89 0.02 . 2 . . . . 75 LEU HB3 . 16656 1 662 . 1 1 56 56 LEU HD11 H 1 0.82 0.02 . 2 . . . . 75 LEU HD1 . 16656 1 663 . 1 1 56 56 LEU HD12 H 1 0.82 0.02 . 2 . . . . 75 LEU HD1 . 16656 1 664 . 1 1 56 56 LEU HD13 H 1 0.82 0.02 . 2 . . . . 75 LEU HD1 . 16656 1 665 . 1 1 56 56 LEU HD21 H 1 0.72 0.02 . 2 . . . . 75 LEU HD2 . 16656 1 666 . 1 1 56 56 LEU HD22 H 1 0.72 0.02 . 2 . . . . 75 LEU HD2 . 16656 1 667 . 1 1 56 56 LEU HD23 H 1 0.72 0.02 . 2 . . . . 75 LEU HD2 . 16656 1 668 . 1 1 56 56 LEU HG H 1 1.46 0.02 . 1 . . . . 75 LEU HG . 16656 1 669 . 1 1 56 56 LEU C C 13 175.2 0.2 . 1 . . . . 75 LEU C . 16656 1 670 . 1 1 56 56 LEU CA C 13 53.7 0.2 . 1 . . . . 75 LEU CA . 16656 1 671 . 1 1 56 56 LEU CB C 13 39.5 0.2 . 1 . . . . 75 LEU CB . 16656 1 672 . 1 1 56 56 LEU CD1 C 13 25.2 0.2 . 2 . . . . 75 LEU CD1 . 16656 1 673 . 1 1 56 56 LEU CD2 C 13 23.9 0.2 . 2 . . . . 75 LEU CD2 . 16656 1 674 . 1 1 56 56 LEU CG C 13 27.3 0.2 . 1 . . . . 75 LEU CG . 16656 1 675 . 1 1 56 56 LEU N N 15 122.6 0.2 . 1 . . . . 75 LEU N . 16656 1 676 . 1 1 57 57 ILE H H 1 8.35 0.02 . 1 . . . . 76 ILE H . 16656 1 677 . 1 1 57 57 ILE HA H 1 3.88 0.02 . 1 . . . . 76 ILE HA . 16656 1 678 . 1 1 57 57 ILE HB H 1 1.72 0.02 . 1 . . . . 76 ILE HB . 16656 1 679 . 1 1 57 57 ILE HD11 H 1 0.53 0.02 . 1 . . . . 76 ILE HD1 . 16656 1 680 . 1 1 57 57 ILE HD12 H 1 0.53 0.02 . 1 . . . . 76 ILE HD1 . 16656 1 681 . 1 1 57 57 ILE HD13 H 1 0.53 0.02 . 1 . . . . 76 ILE HD1 . 16656 1 682 . 1 1 57 57 ILE HG12 H 1 1.46 0.02 . 2 . . . . 76 ILE HG12 . 16656 1 683 . 1 1 57 57 ILE HG13 H 1 1.46 0.02 . 2 . . . . 76 ILE HG13 . 16656 1 684 . 1 1 57 57 ILE HG21 H 1 0.8 0.02 . 1 . . . . 76 ILE HG2 . 16656 1 685 . 1 1 57 57 ILE HG22 H 1 0.8 0.02 . 1 . . . . 76 ILE HG2 . 16656 1 686 . 1 1 57 57 ILE HG23 H 1 0.8 0.02 . 1 . . . . 76 ILE HG2 . 16656 1 687 . 1 1 57 57 ILE C C 13 175.2 0.2 . 1 . . . . 76 ILE C . 16656 1 688 . 1 1 57 57 ILE CA C 13 62.3 0.2 . 1 . . . . 76 ILE CA . 16656 1 689 . 1 1 57 57 ILE CB C 13 38.7 0.2 . 1 . . . . 76 ILE CB . 16656 1 690 . 1 1 57 57 ILE CD1 C 13 12.7 0.2 . 1 . . . . 76 ILE CD1 . 16656 1 691 . 1 1 57 57 ILE CG1 C 13 27.4 0.2 . 1 . . . . 76 ILE CG1 . 16656 1 692 . 1 1 57 57 ILE CG2 C 13 16.9 0.2 . 1 . . . . 76 ILE CG2 . 16656 1 693 . 1 1 57 57 ILE N N 15 123.6 0.2 . 1 . . . . 76 ILE N . 16656 1 694 . 1 1 58 58 ASP H H 1 9.71 0.02 . 1 . . . . 77 ASP H . 16656 1 695 . 1 1 58 58 ASP HA H 1 4.91 0.02 . 1 . . . . 77 ASP HA . 16656 1 696 . 1 1 58 58 ASP HB2 H 1 2.49 0.02 . 2 . . . . 77 ASP HB2 . 16656 1 697 . 1 1 58 58 ASP HB3 H 1 2.67 0.02 . 2 . . . . 77 ASP HB3 . 16656 1 698 . 1 1 58 58 ASP C C 13 175 0.2 . 1 . . . . 77 ASP C . 16656 1 699 . 1 1 58 58 ASP CA C 13 54.4 0.2 . 1 . . . . 77 ASP CA . 16656 1 700 . 1 1 58 58 ASP CB C 13 41.4 0.2 . 1 . . . . 77 ASP CB . 16656 1 701 . 1 1 58 58 ASP N N 15 127.6 0.2 . 1 . . . . 77 ASP N . 16656 1 702 . 1 1 59 59 ALA H H 1 8.06 0.02 . 1 . . . . 78 ALA H . 16656 1 703 . 1 1 59 59 ALA HA H 1 4.8 0.02 . 1 . . . . 78 ALA HA . 16656 1 704 . 1 1 59 59 ALA HB1 H 1 1.37 0.02 . 1 . . . . 78 ALA HB . 16656 1 705 . 1 1 59 59 ALA HB2 H 1 1.37 0.02 . 1 . . . . 78 ALA HB . 16656 1 706 . 1 1 59 59 ALA HB3 H 1 1.37 0.02 . 1 . . . . 78 ALA HB . 16656 1 707 . 1 1 59 59 ALA C C 13 176 0.2 . 1 . . . . 78 ALA C . 16656 1 708 . 1 1 59 59 ALA CA C 13 52.5 0.2 . 1 . . . . 78 ALA CA . 16656 1 709 . 1 1 59 59 ALA CB C 13 22.2 0.2 . 1 . . . . 78 ALA CB . 16656 1 710 . 1 1 59 59 ALA N N 15 118.7 0.2 . 1 . . . . 78 ALA N . 16656 1 711 . 1 1 60 60 LEU H H 1 8.95 0.02 . 1 . . . . 79 LEU H . 16656 1 712 . 1 1 60 60 LEU HA H 1 5.52 0.02 . 1 . . . . 79 LEU HA . 16656 1 713 . 1 1 60 60 LEU HB2 H 1 1.27 0.02 . 2 . . . . 79 LEU HB2 . 16656 1 714 . 1 1 60 60 LEU HB3 H 1 1.70 0.02 . 2 . . . . 79 LEU HB3 . 16656 1 715 . 1 1 60 60 LEU HD11 H 1 0.63 0.02 . 2 . . . . 79 LEU HD1 . 16656 1 716 . 1 1 60 60 LEU HD12 H 1 0.63 0.02 . 2 . . . . 79 LEU HD1 . 16656 1 717 . 1 1 60 60 LEU HD13 H 1 0.63 0.02 . 2 . . . . 79 LEU HD1 . 16656 1 718 . 1 1 60 60 LEU HD21 H 1 0.94 0.02 . 2 . . . . 79 LEU HD2 . 16656 1 719 . 1 1 60 60 LEU HD22 H 1 0.94 0.02 . 2 . . . . 79 LEU HD2 . 16656 1 720 . 1 1 60 60 LEU HD23 H 1 0.94 0.02 . 2 . . . . 79 LEU HD2 . 16656 1 721 . 1 1 60 60 LEU HG H 1 1.67 0.02 . 1 . . . . 79 LEU HG . 16656 1 722 . 1 1 60 60 LEU C C 13 175.6 0.2 . 1 . . . . 79 LEU C . 16656 1 723 . 1 1 60 60 LEU CA C 13 54.2 0.2 . 1 . . . . 79 LEU CA . 16656 1 724 . 1 1 60 60 LEU CB C 13 46.8 0.2 . 1 . . . . 79 LEU CB . 16656 1 725 . 1 1 60 60 LEU CD1 C 13 25.5 0.2 . 2 . . . . 79 LEU CD1 . 16656 1 726 . 1 1 60 60 LEU CD2 C 13 27.0 0.2 . 2 . . . . 79 LEU CD2 . 16656 1 727 . 1 1 60 60 LEU CG C 13 27.0 0.2 . 1 . . . . 79 LEU CG . 16656 1 728 . 1 1 60 60 LEU N N 15 120 0.2 . 1 . . . . 79 LEU N . 16656 1 729 . 1 1 61 61 VAL H H 1 8.62 0.02 . 1 . . . . 80 VAL H . 16656 1 730 . 1 1 61 61 VAL HA H 1 4.59 0.02 . 1 . . . . 80 VAL HA . 16656 1 731 . 1 1 61 61 VAL HB H 1 2.05 0.02 . 1 . . . . 80 VAL HB . 16656 1 732 . 1 1 61 61 VAL HG11 H 1 0.96 0.02 . 2 . . . . 80 VAL HG1 . 16656 1 733 . 1 1 61 61 VAL HG12 H 1 0.96 0.02 . 2 . . . . 80 VAL HG1 . 16656 1 734 . 1 1 61 61 VAL HG13 H 1 0.96 0.02 . 2 . . . . 80 VAL HG1 . 16656 1 735 . 1 1 61 61 VAL HG21 H 1 0.98 0.02 . 2 . . . . 80 VAL HG2 . 16656 1 736 . 1 1 61 61 VAL HG22 H 1 0.98 0.02 . 2 . . . . 80 VAL HG2 . 16656 1 737 . 1 1 61 61 VAL HG23 H 1 0.98 0.02 . 2 . . . . 80 VAL HG2 . 16656 1 738 . 1 1 61 61 VAL C C 13 174 0.2 . 1 . . . . 80 VAL C . 16656 1 739 . 1 1 61 61 VAL CA C 13 62.1 0.2 . 1 . . . . 80 VAL CA . 16656 1 740 . 1 1 61 61 VAL CB C 13 35.6 0.2 . 1 . . . . 80 VAL CB . 16656 1 741 . 1 1 61 61 VAL CG1 C 13 21.3 0.2 . 2 . . . . 80 VAL CG1 . 16656 1 742 . 1 1 61 61 VAL CG2 C 13 21.4 0.2 . 2 . . . . 80 VAL CG2 . 16656 1 743 . 1 1 61 61 VAL N N 15 119.9 0.2 . 1 . . . . 80 VAL N . 16656 1 744 . 1 1 62 62 TYR H H 1 8.35 0.02 . 1 . . . . 81 TYR H . 16656 1 745 . 1 1 62 62 TYR HA H 1 5.34 0.02 . 1 . . . . 81 TYR HA . 16656 1 746 . 1 1 62 62 TYR HB2 H 1 2.66 0.02 . 2 . . . . 81 TYR HB2 . 16656 1 747 . 1 1 62 62 TYR HB3 H 1 3.36 0.02 . 2 . . . . 81 TYR HB3 . 16656 1 748 . 1 1 62 62 TYR HD1 H 1 6.8 0.02 . 3 . . . . 81 TYR HD1 . 16656 1 749 . 1 1 62 62 TYR HD2 H 1 6.8 0.02 . 3 . . . . 81 TYR HD2 . 16656 1 750 . 1 1 62 62 TYR HE1 H 1 6.46 0.02 . 3 . . . . 81 TYR HE1 . 16656 1 751 . 1 1 62 62 TYR HE2 H 1 6.46 0.02 . 3 . . . . 81 TYR HE2 . 16656 1 752 . 1 1 62 62 TYR CA C 13 53.2 0.2 . 1 . . . . 81 TYR CA . 16656 1 753 . 1 1 62 62 TYR CB C 13 43.4 0.2 . 1 . . . . 81 TYR CB . 16656 1 754 . 1 1 62 62 TYR CD1 C 13 131.4 0.2 . 3 . . . . 81 TYR CD1 . 16656 1 755 . 1 1 62 62 TYR CD2 C 13 131.4 0.2 . 3 . . . . 81 TYR CD2 . 16656 1 756 . 1 1 62 62 TYR CE1 C 13 118.4 0.2 . 3 . . . . 81 TYR CE1 . 16656 1 757 . 1 1 62 62 TYR CE2 C 13 118.4 0.2 . 3 . . . . 81 TYR CE2 . 16656 1 758 . 1 1 62 62 TYR N N 15 126 0.2 . 1 . . . . 81 TYR N . 16656 1 759 . 1 1 63 63 PRO HA H 1 4.61 0.02 . 1 . . . . 82 PRO HA . 16656 1 760 . 1 1 63 63 PRO HB2 H 1 1.54 0.02 . 2 . . . . 82 PRO HB2 . 16656 1 761 . 1 1 63 63 PRO HB3 H 1 1.88 0.02 . 2 . . . . 82 PRO HB3 . 16656 1 762 . 1 1 63 63 PRO HD2 H 1 3.43 0.02 . 2 . . . . 82 PRO HD2 . 16656 1 763 . 1 1 63 63 PRO HD3 H 1 3.46 0.02 . 2 . . . . 82 PRO HD3 . 16656 1 764 . 1 1 63 63 PRO HG2 H 1 1.3 0.02 . 2 . . . . 82 PRO HG2 . 16656 1 765 . 1 1 63 63 PRO HG3 H 1 1.76 0.02 . 2 . . . . 82 PRO HG3 . 16656 1 766 . 1 1 63 63 PRO C C 13 176.2 0.2 . 1 . . . . 82 PRO C . 16656 1 767 . 1 1 63 63 PRO CA C 13 62.5 0.2 . 1 . . . . 82 PRO CA . 16656 1 768 . 1 1 63 63 PRO CB C 13 33.2 0.2 . 1 . . . . 82 PRO CB . 16656 1 769 . 1 1 63 63 PRO CD C 13 49.6 0.2 . 1 . . . . 82 PRO CD . 16656 1 770 . 1 1 63 63 PRO CG C 13 25 0.2 . 1 . . . . 82 PRO CG . 16656 1 771 . 1 1 64 64 LEU H H 1 9.08 0.02 . 1 . . . . . LEU H . 16656 1 772 . 1 1 64 64 LEU HA H 1 4.17 0.02 . 1 . . . . . LEU HA . 16656 1 773 . 1 1 64 64 LEU HB2 H 1 1.42 0.02 . 2 . . . . . LEU HB2 . 16656 1 774 . 1 1 64 64 LEU HB3 H 1 1.62 0.02 . 2 . . . . . LEU HB3 . 16656 1 775 . 1 1 64 64 LEU HD11 H 1 0.87 0.02 . 2 . . . . . LEU HD1 . 16656 1 776 . 1 1 64 64 LEU HD12 H 1 0.87 0.02 . 2 . . . . . LEU HD1 . 16656 1 777 . 1 1 64 64 LEU HD13 H 1 0.87 0.02 . 2 . . . . . LEU HD1 . 16656 1 778 . 1 1 64 64 LEU HD21 H 1 0.84 0.02 . 2 . . . . . LEU HD2 . 16656 1 779 . 1 1 64 64 LEU HD22 H 1 0.84 0.02 . 2 . . . . . LEU HD2 . 16656 1 780 . 1 1 64 64 LEU HD23 H 1 0.84 0.02 . 2 . . . . . LEU HD2 . 16656 1 781 . 1 1 64 64 LEU HG H 1 1.52 0.02 . 1 . . . . . LEU HG . 16656 1 782 . 1 1 64 64 LEU C C 13 177.1 0.2 . 1 . . . . . LEU C . 16656 1 783 . 1 1 64 64 LEU CA C 13 56 0.2 . 1 . . . . . LEU CA . 16656 1 784 . 1 1 64 64 LEU CB C 13 42.7 0.2 . 1 . . . . . LEU CB . 16656 1 785 . 1 1 64 64 LEU CD1 C 13 24.3 0.2 . 2 . . . . . LEU CD1 . 16656 1 786 . 1 1 64 64 LEU CD2 C 13 25 0.2 . 2 . . . . . LEU CD2 . 16656 1 787 . 1 1 64 64 LEU CG C 13 26.8 0.2 . 1 . . . . . LEU CG . 16656 1 788 . 1 1 64 64 LEU N N 15 124.4 0.2 . 1 . . . . . LEU N . 16656 1 789 . 1 1 65 65 GLU H H 1 8.63 0.02 . 1 . . . . . GLU H . 16656 1 790 . 1 1 65 65 GLU HA H 1 4.3 0.02 . 1 . . . . . GLU HA . 16656 1 791 . 1 1 65 65 GLU HB2 H 1 1.88 0.02 . 2 . . . . . GLU HB2 . 16656 1 792 . 1 1 65 65 GLU HB3 H 1 1.88 0.02 . 2 . . . . . GLU HB3 . 16656 1 793 . 1 1 65 65 GLU HG2 H 1 2.22 0.02 . 2 . . . . . GLU HG2 . 16656 1 794 . 1 1 65 65 GLU HG3 H 1 2.22 0.02 . 2 . . . . . GLU HG3 . 16656 1 795 . 1 1 65 65 GLU C C 13 175.8 0.2 . 1 . . . . . GLU C . 16656 1 796 . 1 1 65 65 GLU CA C 13 55.8 0.2 . 1 . . . . . GLU CA . 16656 1 797 . 1 1 65 65 GLU CB C 13 30.4 0.2 . 1 . . . . . GLU CB . 16656 1 798 . 1 1 65 65 GLU CG C 13 35.2 0.2 . 1 . . . . . GLU CG . 16656 1 799 . 1 1 65 65 GLU N N 15 122.7 0.2 . 1 . . . . . GLU N . 16656 1 800 . 1 1 66 66 HIS H H 1 8.59 0.02 . 1 . . . . . HIS H . 16656 1 801 . 1 1 66 66 HIS HA H 1 4.59 0.02 . 1 . . . . . HIS HA . 16656 1 802 . 1 1 66 66 HIS HB2 H 1 3.03 0.02 . 2 . . . . . HIS HB2 . 16656 1 803 . 1 1 66 66 HIS HB3 H 1 3.13 0.02 . 2 . . . . . HIS HB3 . 16656 1 804 . 1 1 66 66 HIS CA C 13 55.2 0.2 . 1 . . . . . HIS CA . 16656 1 805 . 1 1 66 66 HIS CB C 13 29 0.2 . 1 . . . . . HIS CB . 16656 1 806 . 1 1 66 66 HIS N N 15 119.4 0.2 . 1 . . . . . HIS N . 16656 1 807 . 1 1 67 67 HIS H H 1 8.62 0.02 . 1 . . . . . HIS H . 16656 1 808 . 1 1 67 67 HIS HA H 1 4.61 0.02 . 1 . . . . . HIS HA . 16656 1 809 . 1 1 67 67 HIS HB2 H 1 3.04 0.02 . 2 . . . . . HIS HB2 . 16656 1 810 . 1 1 67 67 HIS HB3 H 1 3.16 0.02 . 2 . . . . . HIS HB3 . 16656 1 811 . 1 1 67 67 HIS N N 15 119.4 0.2 . 1 . . . . . HIS N . 16656 1 812 . 1 1 68 68 HIS H H 1 8.68 0.02 . 1 . . . . . HIS H . 16656 1 813 . 1 1 68 68 HIS HA H 1 4.63 0.02 . 1 . . . . . HIS HA . 16656 1 814 . 1 1 68 68 HIS HB2 H 1 3.08 0.02 . 2 . . . . . HIS HB2 . 16656 1 815 . 1 1 68 68 HIS HB3 H 1 3.17 0.02 . 2 . . . . . HIS HB3 . 16656 1 816 . 1 1 68 68 HIS CA C 13 55.2 0.2 . 1 . . . . . HIS CA . 16656 1 817 . 1 1 68 68 HIS CB C 13 29.2 0.2 . 1 . . . . . HIS CB . 16656 1 818 . 1 1 68 68 HIS N N 15 119.9 0.2 . 1 . . . . . HIS N . 16656 1 819 . 1 1 69 69 HIS H H 1 8.58 0.02 . 1 . . . . . HIS H . 16656 1 820 . 1 1 69 69 HIS HA H 1 4.63 0.02 . 1 . . . . . HIS HA . 16656 1 821 . 1 1 69 69 HIS HB2 H 1 3.18 0.02 . 2 . . . . . HIS HB2 . 16656 1 822 . 1 1 69 69 HIS HB3 H 1 3.18 0.02 . 2 . . . . . HIS HB3 . 16656 1 823 . 1 1 69 69 HIS CA C 13 55.2 0.2 . 1 . . . . . HIS CA . 16656 1 824 . 1 1 69 69 HIS CB C 13 29.2 0.2 . 1 . . . . . HIS CB . 16656 1 825 . 1 1 69 69 HIS N N 15 120.7 0.2 . 1 . . . . . HIS N . 16656 1 826 . 1 1 70 70 HIS H H 1 8.68 0.02 . 1 . . . . . HIS H . 16656 1 827 . 1 1 70 70 HIS HA H 1 4.60 0.02 . 1 . . . . . HIS HA . 16656 1 828 . 1 1 70 70 HIS HB2 H 1 3.2 0.02 . 2 . . . . . HIS HB2 . 16656 1 829 . 1 1 70 70 HIS HB3 H 1 3.2 0.02 . 2 . . . . . HIS HB3 . 16656 1 830 . 1 1 70 70 HIS C C 13 173.5 0.2 . 1 . . . . . HIS C . 16656 1 831 . 1 1 70 70 HIS CA C 13 55.5 0.2 . 1 . . . . . HIS CA . 16656 1 832 . 1 1 70 70 HIS CB C 13 29.3 0.2 . 1 . . . . . HIS CB . 16656 1 833 . 1 1 70 70 HIS N N 15 120.6 0.2 . 1 . . . . . HIS N . 16656 1 834 . 1 1 71 71 HIS H H 1 8.41 0.02 . 1 . . . . . HIS H . 16656 1 835 . 1 1 71 71 HIS HA H 1 4.40 0.02 . 1 . . . . . HIS HA . 16656 1 836 . 1 1 71 71 HIS HB2 H 1 3.11 0.02 . 2 . . . . . HIS HB2 . 16656 1 837 . 1 1 71 71 HIS HB3 H 1 3.11 0.02 . 2 . . . . . HIS HB3 . 16656 1 838 . 1 1 71 71 HIS CA C 13 57.1 0.2 . 1 . . . . . HIS CA . 16656 1 839 . 1 1 71 71 HIS CB C 13 29.4 0.2 . 1 . . . . . HIS CB . 16656 1 840 . 1 1 71 71 HIS N N 15 125.7 0.2 . 1 . . . . . HIS N . 16656 1 stop_ save_ ######################### # Spectral peak lists # ######################### save_Nnoesy.list _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode Nnoesy.list _Spectral_peak_list.Entry_ID 16656 _Spectral_peak_list.ID 1 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $NC_sample _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 4 _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 105.879 0.781 8.163 2254874 106.189 1.876 7.589 1874420 106.201 1.301 7.587 1462985 106.224 0.808 7.587 1530593 106.236 6.461 7.585 12074846 106.288 4.218 7.585 2914396 109.974 1.595 7.995 2419545 109.978 1.915 7.994 4547339 110.754 4.599 8.332 1887676 110.900 1.155 6.148 2748081 111.595 0.948 7.549 3933245 111.595 0.940 6.821 4878210 111.805 7.997 7.615 6158015 111.832 1.765 7.612 2156040 113.026 6.455 8.492 3363816 113.253 3.749 7.756 2230099 113.266 6.801 7.752 24972404 113.270 8.780 7.753 2056191 113.309 7.145 7.755 2863197 117.873 0.865 7.405 5515998 117.979 0.771 8.002 2700825 117.998 6.776 8.001 2266529 118.023 1.427 8.006 2956701 118.043 7.606 8.001 3326629 118.085 0.699 7.958 2416086 119.321 0.844 8.597 8967513 119.340 1.554 8.596 7023491 119.349 1.400 8.606 3056430 119.912 6.776 8.943 4829358 119.920 8.346 8.943 6750865 119.920 2.634 8.944 5775949 119.921 9.058 8.942 2865625 119.932 3.369 8.940 5082407 120.024 5.231 8.635 4233738 120.061 3.784 8.639 5281204 120.415 1.869 8.571 2168340 120.424 0.920 8.571 10676333 120.443 0.725 8.823 2932015 120.474 1.279 8.569 3669460 120.923 6.790 9.083 2461597 121.044 0.803 8.942 2895630 121.247 0.788 8.981 4384282 121.281 9.679 8.982 2669702 121.550 0.782 7.759 4142163 121.613 4.751 8.296 2641720 122.144 1.387 8.428 2052543 122.395 4.175 9.350 1361468 122.438 1.677 9.342 6189094 122.478 0.861 8.734 4919202 122.668 8.856 7.956 1428381 122.668 4.832 7.956 4621090 122.668 3.873 7.955 2727616 122.724 4.285 8.637 42392136 123.547 0.762 8.354 6881604 124.262 4.608 9.156 6931286 124.263 2.114 8.588 1470820 124.330 1.559 9.145 9606531 124.401 3.833 8.661 2267684 124.424 0.964 9.088 10632860 124.431 0.587 8.666 4366618 124.441 6.472 9.088 1432184 124.447 0.442 8.666 3451552 125.272 5.467 8.468 2479818 125.991 1.382 8.360 3010704 125.996 0.595 8.361 4880389 126.005 1.690 8.366 4458073 126.023 1.264 8.366 2693890 126.937 0.835 9.005 1915747 128.838 1.076 9.253 1751340 130.493 1.893 9.457 2259825 113.258 3.070 7.751 34496116 113.258 3.137 7.751 37164344 120.906 2.147 8.928 7464664 120.906 2.230 8.926 8181690 122.656 0.724 7.956 6303225 122.656 0.819 7.953 6034009 122.719 1.427 8.634 16771896 122.719 1.522 8.638 22086878 122.719 1.618 8.638 18300702 122.724 4.163 8.640 84258592 124.414 1.527 9.085 20593036 124.414 1.618 9.085 17033742 111.805 8.024 7.591 3741422 110.031 2.313 6.573 2079654 110.166 2.160 7.213 6202850 107.468 5.351 8.912 1431328 120.680 8.905 8.698 12530330 120.956 8.918 8.696 5108711 130.514 9.059 9.454 1557900 124.450 1.812 8.665 3721754 121.245 4.904 8.980 15179825 116.831 8.976 8.876 4719014 124.639 1.978 8.742 2257857 124.639 1.771 8.742 1398218 124.647 0.871 8.738 5153644 127.148 1.982 9.741 2307795 123.631 7.959 8.343 1431094 118.745 3.927 8.059 4592446 127.580 2.470 9.694 1824399 118.745 4.933 8.061 6570835 105.830 0.831 8.162 1974871 120.542 8.823 8.818 8361454 120.556 4.213 8.823 1329353 117.907 1.895 7.403 8264924 117.907 2.226 7.405 4954189 128.858 1.796 8.651 1329713 122.651 8.627 9.039 8557526 122.400 8.641 9.038 4795766 122.455 1.452 9.340 2617832 124.342 4.167 9.154 3612778 120.828 8.620 9.073 9521987 120.041 9.055 8.640 8412503 106.752 4.395 8.841 2722665 106.752 3.720 8.841 6165879 106.752 8.745 8.839 2066872 123.562 8.786 8.359 1618629 119.924 1.622 8.941 4999828 117.875 0.682 7.405 12677110 121.535 1.734 7.755 11235840 121.535 1.473 7.757 5781556 121.535 1.597 7.755 12219834 110.166 1.402 7.208 4185716 123.893 4.088 8.772 102659456 123.890 2.119 8.772 24571666 123.894 8.770 8.772 471088576 123.887 4.628 8.768 31725638 123.888 2.641 8.772 50141808 123.892 2.773 8.772 40064036 120.450 4.084 8.574 5248751 120.423 2.108 8.573 6806317 120.484 4.637 8.574 192210256 120.455 8.567 8.572 1233542912 120.484 4.722 8.574 89890144 120.418 2.878 8.570 45492144 120.429 7.949 8.571 80280216 120.463 3.942 8.571 4553570 120.442 1.501 8.571 388935 120.434 1.677 8.570 7770166 120.417 0.721 8.570 32128258 120.418 2.671 8.570 107246672 111.595 2.111 6.825 1760344 111.595 8.573 7.549 2347666 111.595 8.581 6.818 1138274 111.595 2.696 7.549 19977692 111.595 2.696 6.821 9524165 111.595 2.889 7.549 10314615 111.595 2.896 6.821 5706320 111.595 7.541 6.821 179390208 111.595 6.817 7.545 133677376 111.595 4.722 7.545 1739016 111.595 4.722 6.814 2067670 111.595 0.732 7.549 4802486 111.595 0.732 6.821 2293104 120.344 8.566 7.956 48938528 120.336 4.707 7.955 49569032 120.342 2.671 7.954 10993563 120.345 2.882 7.956 8228486 120.336 7.951 7.955 480614752 120.331 3.936 7.955 27426582 120.338 1.505 7.955 70112568 120.336 1.680 7.955 54019936 120.329 3.096 7.954 9183846 120.332 1.276 7.955 17114648 120.336 0.720 7.955 16405636 120.321 8.766 7.953 10281555 113.250 7.948 7.751 15286948 113.245 3.938 7.751 3450360 113.257 1.679 7.753 21858370 113.260 7.733 7.751 504690752 113.262 1.278 7.753 10865700 113.316 1.888 7.753 4337673 113.216 8.155 7.757 2569121 113.300 0.727 7.753 2892246 113.259 1.506 7.752 31657654 122.806 7.958 8.774 1849843 122.769 3.944 8.770 15216391 122.707 1.289 8.779 1268119 122.781 8.768 8.769 32448472 122.693 4.237 8.770 5179112 122.693 1.801 8.768 5315982 122.693 1.941 8.767 4641954 122.758 2.214 8.759 4574918 122.796 8.146 8.769 3478790 122.794 4.759 8.770 2470956 122.693 0.828 8.772 2415658 122.803 0.729 8.773 3090808 122.771 1.499 8.770 7220949 110.900 8.473 8.474 9910665 110.900 6.147 6.148 27931012 110.900 2.234 8.470 1643862 110.900 2.234 6.148 1440038 110.900 0.516 8.474 1286738 110.900 0.508 6.148 1884272 110.900 0.786 6.155 1781347 118.072 8.773 8.015 1570744 118.019 4.222 8.006 11944365 118.055 1.772 8.008 3790581 117.989 1.923 8.009 5439934 118.021 2.224 7.998 4716104 118.072 8.011 8.004 34245748 118.086 5.349 8.003 3252474 118.040 2.925 8.008 5897626 118.012 7.151 8.013 5325050 117.956 5.581 7.991 1929476 126.852 2.262 9.005 1046217 126.887 5.353 9.029 3931624 126.863 9.003 9.007 5380194 126.971 1.446 9.014 1738212 126.939 5.598 9.032 1573447 121.900 5.454 9.325 20036572 121.895 1.271 9.323 2592339 121.917 0.578 9.327 6551714 121.885 1.534 9.327 8324688 121.900 9.307 9.325 45184520 121.937 5.721 9.326 4776906 121.904 3.832 9.325 11536468 121.900 8.580 9.323 1905008 121.908 0.768 9.325 13411059 124.334 0.601 8.590 2468098 124.314 9.305 8.585 1929961 124.311 5.721 8.592 16656900 124.306 3.835 8.590 10161183 124.308 8.580 8.591 50280856 124.309 5.579 8.591 6629696 124.314 1.258 8.589 5580276 124.284 1.517 8.591 3816221 124.322 0.753 8.592 5957016 124.297 0.542 8.589 3308236 124.241 1.738 8.588 1453997 124.308 8.443 8.591 4012428 124.334 0.852 8.591 4596270 124.334 5.355 8.591 4785926 111.840 8.574 7.610 1921949 111.830 5.571 7.612 32779428 111.819 1.260 7.618 6623521 111.807 1.521 7.610 6745606 111.813 0.763 7.612 23029536 111.854 0.526 7.612 6469988 111.795 2.013 7.613 7909579 111.857 4.797 7.618 4988268 111.806 1.394 7.612 19191878 111.846 2.241 7.613 2358975 111.926 8.434 7.620 2071628 107.456 4.806 8.910 8854762 107.428 1.396 8.909 4709382 107.465 8.911 8.911 12233334 107.468 4.016 8.912 7485724 107.461 9.226 8.910 1977947 107.419 1.689 8.909 1790834 107.470 5.279 8.912 3015250 107.397 0.914 8.913 1195416 120.506 4.066 8.816 3938224 120.404 3.730 8.819 1970542 120.466 7.377 8.823 4584639 120.556 5.131 8.820 2531355 117.910 4.072 7.406 6460302 117.898 0.745 7.404 26990816 117.906 8.823 7.404 19079100 117.893 4.504 7.404 5907011 117.867 3.770 7.404 5043792 117.899 7.381 7.404 109776056 117.900 4.361 7.404 8946002 117.905 1.641 7.404 9272588 117.919 1.782 7.406 7201631 117.907 9.009 7.406 6692015 117.909 2.152 7.404 8870136 117.873 5.136 7.402 2184258 117.875 1.156 7.401 4069464 124.810 8.898 8.897 7449128 124.811 4.137 8.898 3581867 128.841 0.743 8.649 6423855 128.861 8.631 8.647 12425607 128.873 1.879 8.648 4030691 128.861 1.978 8.648 3484464 128.858 7.757 8.639 4834426 128.836 4.991 8.648 3046560 128.845 1.324 8.651 1281830 128.890 1.110 8.651 1653248 128.869 9.019 8.660 1694217 128.866 4.150 8.646 6043311 128.963 2.116 8.640 1917050 128.861 0.865 8.650 4161583 110.031 1.887 6.575 1291060 110.051 1.957 7.838 2523466 110.031 7.810 6.575 46701216 110.051 6.563 7.834 27404260 110.031 6.547 6.567 67071652 110.051 2.134 7.830 4366594 110.031 2.149 6.575 2749105 110.051 2.311 7.830 4174038 110.051 0.817 7.827 2417083 110.031 0.840 6.575 2985020 110.051 0.978 7.830 3330551 110.031 1.001 6.571 5394324 109.326 0.743 7.770 22376314 109.331 8.632 7.770 16272931 109.345 4.130 7.770 8879323 109.328 1.877 7.768 12258459 109.372 2.115 7.771 5578216 109.259 2.308 7.766 2475634 109.339 7.753 7.770 95652856 109.324 4.553 7.771 9278579 109.340 3.700 7.774 5320339 109.322 3.825 7.770 4549758 109.288 8.863 7.772 3303113 109.302 1.122 7.770 6147734 109.319 8.464 7.770 7944808 109.342 1.503 7.769 2992816 123.403 4.553 8.851 3236144 123.476 3.796 8.872 1193060 123.476 8.869 8.867 4785289 123.513 2.918 8.857 1816097 123.476 0.758 8.880 1209079 128.572 7.678 7.693 3464374 128.557 2.782 7.730 1730658 110.714 2.751 8.340 2231587 110.711 1.946 8.347 1559218 110.743 3.564 8.333 1342067 110.717 8.329 8.341 17290450 110.699 4.935 8.336 3282567 110.706 1.641 8.342 3921213 110.711 2.047 8.344 1784584 110.717 1.469 8.341 2674673 110.717 1.727 8.342 2324039 110.709 7.729 8.340 6680420 121.518 4.315 7.752 1475896 121.532 2.749 7.756 27423134 121.526 3.559 7.749 1745361 121.524 8.328 7.755 41661752 121.525 4.922 7.756 10977428 121.535 1.648 7.755 17611058 121.533 7.734 7.756 160791328 121.526 5.173 7.757 14700831 121.535 1.986 7.756 17330916 121.574 9.243 7.755 4704806 121.529 0.430 7.757 15504279 121.537 1.512 7.756 5781556 121.529 4.633 7.757 3341468 128.710 7.721 9.255 2294664 128.782 5.177 9.252 10183054 128.787 9.242 9.252 14939848 128.790 4.628 9.252 2260946 128.784 1.582 9.251 5040709 128.802 0.908 9.248 3402835 128.838 8.968 9.254 1867688 128.787 5.202 9.253 10183054 128.732 0.432 9.254 2609805 128.815 2.002 9.251 4184514 128.817 0.783 9.258 4594375 128.800 1.801 9.254 5506350 125.304 8.642 8.463 2955864 125.304 4.892 8.463 1379756 125.304 4.611 8.462 11244248 125.329 1.109 8.459 4253775 125.303 0.906 8.461 9499835 125.294 8.446 8.462 27632634 125.313 1.788 8.457 4031672 125.300 1.512 8.457 3067908 125.304 0.775 8.459 7186604 122.633 8.628 9.339 3296728 122.367 8.479 9.338 1491339 122.442 5.481 9.341 18352420 122.446 9.328 9.340 34773328 122.443 4.987 9.342 5460134 122.455 1.340 9.338 3695602 122.452 0.837 9.340 24883696 122.451 9.017 9.342 3197873 122.411 0.572 9.341 3443961 122.416 5.317 9.345 3113570 122.411 1.146 9.340 4986186 122.452 1.818 9.338 7767793 122.400 7.383 9.035 6845920 122.430 1.645 9.036 5509593 122.448 4.161 9.029 4052470 122.413 4.985 9.034 22102414 122.441 1.334 9.032 5198124 122.410 9.014 9.034 50615980 122.433 4.641 9.034 5001902 122.419 1.880 9.035 14641449 122.412 2.161 9.036 13692076 122.423 1.152 9.033 3387471 122.407 0.766 9.034 14867928 120.908 4.640 8.927 21358292 120.932 8.923 8.927 37276140 120.936 5.133 8.926 4665574 120.961 4.194 8.930 2071037 120.932 5.738 8.925 1181232 120.920 1.150 8.926 16273330 120.914 1.698 8.940 2652266 120.922 7.574 8.930 2635609 120.936 4.832 8.925 6820158 120.896 0.993 8.924 3574086 120.913 5.132 8.706 8244612 120.956 4.208 8.706 4513788 120.962 5.734 8.710 8712821 120.931 1.151 8.708 10411332 120.943 3.755 8.709 8634991 120.943 2.067 8.709 9799337 120.933 1.353 8.707 11840801 120.933 1.671 8.710 11339308 120.950 0.933 8.708 13255776 112.991 8.958 8.490 1206898 113.025 1.150 8.493 5354550 113.017 8.693 8.493 5776746 112.980 3.781 8.499 3601720 113.028 2.060 8.492 9588547 113.021 1.339 8.492 2260410 113.022 8.487 8.494 48695392 113.017 1.606 8.494 7682463 113.013 2.499 8.499 6821356 113.032 7.575 8.491 19024792 113.042 0.947 8.493 7898366 113.022 2.349 8.493 16156095 111.904 2.080 7.299 1217458 111.885 0.940 7.311 3914659 111.885 0.940 6.995 2102386 111.904 2.326 7.314 4789998 111.885 7.294 6.995 31381926 111.904 6.971 7.303 39086824 111.904 2.480 7.303 5959399 111.904 4.853 7.307 3518842 111.885 4.853 6.999 1723856 111.904 1.579 7.295 1506078 106.206 8.916 7.583 8428051 106.240 1.151 7.581 12393162 106.225 8.704 7.584 4061719 106.182 2.063 7.582 3284024 106.283 0.966 7.581 8580363 106.242 8.488 7.584 35709336 106.248 4.693 7.582 19001194 106.236 1.595 7.585 6883608 106.241 2.497 7.582 3614122 106.242 7.574 7.583 257012832 106.247 3.854 7.583 28918720 106.236 4.474 7.583 22925604 106.252 9.125 7.584 6270823 106.272 2.339 7.584 9117113 124.226 7.574 9.152 4556654 124.246 3.855 9.152 17202012 124.249 4.473 9.155 18651794 124.262 9.124 9.153 53460824 124.245 4.813 9.154 8806156 124.245 1.972 9.153 21273452 124.252 0.988 9.154 28016884 124.182 9.432 9.147 1554430 124.342 1.418 9.147 6819191 124.287 0.837 9.151 17716550 130.514 9.339 9.457 6476420 130.524 4.640 9.455 4140650 130.514 9.130 9.454 2354197 130.527 4.828 9.458 16792536 130.514 1.981 9.452 2041654 130.526 0.831 9.457 16453177 130.499 0.982 9.458 7438680 130.514 9.437 9.457 28730136 130.548 5.192 9.465 2488169 130.527 1.168 9.457 8485272 130.562 1.589 9.457 6353709 130.520 0.578 9.458 5958596 130.544 1.443 9.455 3263445 120.898 0.837 9.071 14471659 120.776 9.438 9.080 1101270 120.902 5.220 9.071 18937022 120.920 1.180 9.070 2632499 120.828 1.604 9.074 3268614 120.897 0.580 9.071 19372258 120.882 1.445 9.074 5822554 120.889 9.049 9.070 33855632 120.893 3.778 9.073 9824353 120.828 8.950 9.068 4129720 120.828 4.595 9.074 2582441 120.891 2.025 9.074 4817192 120.891 0.953 9.072 8306194 120.989 2.640 9.088 1365073 120.952 3.354 9.078 1977115 120.859 5.492 9.074 3016309 120.879 5.322 9.071 7893936 128.605 2.014 8.974 2200606 128.621 9.238 8.986 2913275 128.617 5.482 8.989 3017457 128.617 0.865 8.982 12386266 128.600 0.576 8.989 3745644 128.629 5.289 8.984 13128126 128.617 3.756 8.991 1465943 128.617 8.973 8.984 22391728 128.655 4.612 8.978 3352570 128.630 1.793 8.987 5500744 128.617 0.735 8.986 10567381 128.630 1.560 8.984 6324889 128.621 0.817 8.985 14294453 124.518 9.242 8.668 1812222 124.450 4.616 8.667 27565722 124.438 0.775 8.666 28204864 124.442 8.652 8.667 74845432 124.424 5.185 8.667 8396921 124.450 1.594 8.666 19755026 124.455 1.963 8.665 9239330 124.522 8.212 8.665 2002485 124.428 9.694 8.661 1810211 124.441 8.049 8.666 8126552 124.525 4.782 8.665 4102457 124.423 5.504 8.661 5493992 124.453 8.962 8.663 4677196 124.447 1.356 8.666 12895302 124.436 0.920 8.667 13312120 111.711 5.163 8.242 39696524 111.779 9.243 8.243 1390252 111.713 0.780 8.246 4722272 111.711 8.670 8.250 3012834 111.715 5.181 8.242 39696524 111.708 1.601 8.242 14536738 111.718 1.962 8.244 14664324 111.712 1.358 8.242 7432206 111.713 8.226 8.243 106486912 111.711 3.908 8.244 9772180 111.712 4.894 8.244 15624057 111.698 8.972 8.244 3175298 111.715 0.429 8.243 19681330 111.605 9.685 8.242 2513764 121.342 8.245 8.976 2455504 121.245 3.905 8.980 11872319 121.241 8.966 8.981 43171140 121.247 4.845 8.981 22367882 121.266 2.075 8.983 4650094 121.230 2.276 8.981 6893932 121.227 0.424 8.982 9638568 121.233 7.956 8.980 5023083 121.251 1.455 8.980 9773183 121.247 3.880 8.981 11872319 121.242 1.880 8.982 12174517 116.833 4.819 8.877 13718999 116.819 2.062 8.878 5244906 116.808 2.277 8.873 3030758 116.831 8.876 8.877 25694174 116.828 3.791 8.876 12418890 116.905 1.605 8.883 2797985 116.837 1.371 8.876 7822190 116.804 9.380 8.871 3125541 116.862 1.904 8.877 7788970 118.330 4.630 9.398 6369252 118.382 2.388 9.398 3044824 118.311 0.785 9.405 2944410 118.333 8.873 9.397 6522732 118.321 3.787 9.396 5786893 118.347 1.917 9.399 5373758 118.332 9.384 9.398 33462746 118.325 4.817 9.397 6102466 118.322 0.987 9.399 3414019 118.318 1.797 9.395 6311074 118.328 0.428 9.399 12374337 118.333 1.493 9.398 10028959 106.739 0.795 8.843 3160850 106.729 1.918 8.831 2117812 106.749 9.379 8.836 1424681 106.766 4.816 8.838 9596534 106.791 0.992 8.828 2377418 106.769 0.416 8.840 5652856 106.752 8.843 8.839 21970786 106.761 3.763 8.837 6165879 106.738 4.491 8.841 3806230 125.393 9.056 9.080 2371510 125.442 1.595 9.087 1996630 121.639 9.060 8.299 3997090 121.648 0.930 8.285 1421658 121.654 0.680 8.301 1509982 121.691 8.278 8.295 66127004 121.689 4.128 8.295 11332676 121.651 1.477 8.296 5728539 121.670 1.924 8.295 24805400 121.711 1.685 8.295 4636300 121.679 7.491 8.291 12082267 121.765 4.362 8.295 1542393 121.689 1.356 8.290 5026763 121.666 7.985 8.292 2734778 119.337 8.284 7.506 7336222 119.322 4.136 7.516 3415758 119.343 1.923 7.503 8192373 119.336 1.687 7.510 2244278 119.336 7.490 7.506 27841848 119.336 4.362 7.507 4912122 119.342 1.333 7.506 12847357 119.334 7.980 7.505 6319408 109.911 0.917 8.005 1749420 109.947 0.666 7.994 4782032 109.949 8.271 7.993 7049300 109.951 7.488 7.994 20075120 109.934 4.358 7.994 10271495 109.947 1.333 7.994 15325199 109.939 4.043 7.995 25985618 109.944 4.160 7.995 21764106 109.927 1.714 7.995 3041452 110.041 2.150 7.992 2476710 109.946 7.986 7.995 101913952 118.039 8.290 7.945 1276402 118.060 7.518 7.955 1703046 118.056 1.347 7.957 9320931 118.095 4.040 7.952 5152560 118.089 4.167 7.954 5952253 118.085 7.959 7.955 70326240 118.065 5.238 7.949 3752238 118.074 1.716 7.952 7717592 118.091 2.159 7.953 9545790 118.142 8.423 7.956 2813539 110.166 3.828 7.210 2587902 110.166 4.806 7.218 2101589 110.166 4.806 6.802 1401220 110.166 1.356 7.207 4176330 110.166 1.348 6.814 2107386 110.166 5.230 7.214 1550387 110.166 1.749 7.214 1186669 110.166 2.126 6.802 3243844 110.166 7.186 7.210 128715512 110.166 7.194 6.795 36512888 110.166 6.786 7.214 31396730 110.166 6.778 6.802 105151208 110.166 2.242 7.210 8561043 110.166 2.280 6.810 2845840 122.041 8.591 8.431 4118439 122.041 5.349 8.431 2001053 122.050 5.243 8.429 8798830 122.050 2.252 8.432 2051611 122.045 4.824 8.425 2763265 122.071 0.852 8.429 5520524 122.131 1.746 8.430 2872541 122.012 2.164 8.431 4006302 124.639 4.836 8.738 5855449 127.150 5.707 9.735 1156403 127.148 5.357 9.747 4977216 127.118 2.072 9.739 1903484 127.118 9.745 9.748 10295174 127.029 4.894 9.746 1306501 127.236 1.934 9.739 2597277 127.129 0.864 9.747 4733924 122.368 4.908 8.744 4929495 122.365 0.865 8.770 3334982 122.365 8.743 8.748 10791818 122.365 1.607 8.768 1095652 122.365 1.744 8.767 1268300 105.865 3.923 8.169 2868935 105.854 1.512 8.165 5357223 105.846 1.917 8.165 5126820 105.834 5.356 8.168 3416896 106.067 7.146 8.156 1947911 105.798 0.463 8.166 2417502 105.830 5.582 8.165 19172824 105.854 1.626 8.165 6452954 105.825 1.721 8.163 6081435 105.834 8.148 8.166 64100548 105.835 3.727 8.165 6901028 105.848 4.395 8.157 3692205 105.812 8.770 8.169 9205942 122.703 8.975 7.961 2894589 122.668 1.567 7.958 2047332 122.668 1.711 7.958 3018026 122.672 0.432 7.955 8921365 122.668 3.732 7.955 10400759 122.666 4.380 7.957 8076898 122.658 7.954 7.958 56997840 122.668 4.763 7.958 7403082 122.674 1.872 7.960 11469579 122.730 8.341 7.958 2538787 122.665 1.451 7.958 18246546 123.564 4.744 8.355 16523778 123.562 8.342 8.356 35955460 123.560 3.860 8.360 3077601 123.539 1.739 8.354 7058337 123.553 0.516 8.355 7477374 123.563 1.458 8.356 7440967 127.580 3.923 9.687 1603151 127.580 3.851 9.688 3607608 127.552 0.777 9.693 2364276 127.590 9.694 9.695 6226720 127.579 8.049 9.694 3579839 127.580 4.886 9.692 2513487 118.748 8.655 8.062 9506518 118.745 1.609 8.060 9952079 118.770 1.958 8.059 4680443 118.755 4.873 8.061 12761791 118.745 3.858 8.059 10761360 118.727 0.516 8.066 4250736 118.748 0.782 8.061 28221310 118.748 9.688 8.061 29078852 118.764 2.470 8.060 9769913 118.747 2.663 8.062 7822890 118.751 8.052 8.061 136720592 118.749 1.360 8.060 26605232 118.724 8.952 8.064 3910239 118.733 0.915 8.062 3839640 119.921 4.640 8.942 5471594 119.924 1.357 8.941 14700299 119.921 8.936 8.942 24282374 119.938 5.506 8.943 4317936 119.942 0.612 8.943 4428784 119.932 0.963 8.943 6684006 119.911 4.617 8.941 6240298 119.970 0.805 8.945 1864426 119.933 1.681 8.942 7047562 120.041 0.584 8.637 20831628 120.042 5.505 8.638 44340600 120.042 1.262 8.637 10040238 120.037 1.684 8.638 8796311 120.045 2.030 8.637 14859643 120.047 0.966 8.638 37640980 125.987 4.572 8.362 32093066 125.943 2.030 8.365 2631682 126.007 0.970 8.364 26013136 126.000 8.344 8.362 67384576 126.024 5.326 8.364 4536822 125.983 2.640 8.362 4349880 126.014 3.357 8.364 4329425 124.405 5.330 9.087 14325355 124.458 2.641 9.095 1273830 124.372 3.370 9.086 3060294 124.412 6.784 9.090 5494378 124.409 4.607 9.086 21613928 124.426 1.881 9.087 9004417 124.418 9.062 9.087 57950484 124.399 4.167 9.071 10049876 124.423 1.418 9.087 18724390 124.415 0.837 9.088 19481776 124.419 8.627 9.088 9987211 122.725 4.598 8.639 4566269 122.724 0.854 8.638 41970388 122.725 8.625 8.638 395832064 122.725 1.865 8.637 68241760 122.728 2.208 8.637 33913928 119.337 4.278 8.593 204385168 119.339 1.871 8.593 68109184 119.340 2.206 8.594 28540914 125.696 4.600 8.416 153198368 125.694 3.181 8.416 58691720 125.692 4.396 8.411 34021992 125.682 3.104 8.416 43395300 ; 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 N 15 NH 1 2499.996 . . . 16656 1 2 H 1 H 2 10416.667 . . . 16656 1 3 H 1 HN 1 12755.102 . . . 16656 1 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Method_ID _Spectral_peak_software.Method_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 7 $SPARKY . . 16656 1 stop_ save_ save_Cnoesy_aliph.list _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode Cnoesy_aliph.list _Spectral_peak_list.Entry_ID 16656 _Spectral_peak_list.ID 2 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $NC_sample _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 5 _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 12.440 7.285 0.910 3500594 12.472 6.784 0.926 3790030 12.482 5.154 0.925 5133002 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11598893 46.613 4.901 4.886 7614169 46.618 8.050 3.923 4988076 46.618 8.976 3.919 14939073 46.651 0.795 1.713 9261555 46.655 8.954 1.263 3895354 46.655 6.804 1.704 3860278 46.655 5.521 1.266 10807533 46.655 1.275 1.269 59794548 46.655 0.780 1.269 14214363 46.668 8.364 1.260 4380960 46.668 0.940 1.272 18826856 46.673 5.509 1.714 10977448 46.678 1.399 3.919 3053586 46.691 4.601 1.267 4589504 46.692 8.633 1.704 5809890 46.693 8.975 4.885 4030264 46.696 0.941 1.710 19052760 46.701 3.367 1.710 6732874 46.703 2.645 1.271 5172150 46.709 1.271 1.707 48034256 46.711 0.621 1.709 38607824 46.715 4.606 1.714 5766054 46.718 1.700 1.267 34878884 46.720 2.646 1.706 8827253 46.727 1.704 1.712 34090676 46.735 8.950 1.704 6537850 46.767 1.684 3.923 3128264 46.798 8.355 1.712 4733301 46.808 3.350 1.256 4444202 46.825 2.269 3.929 5925355 46.858 0.614 1.265 39034040 46.894 7.982 4.176 20652020 46.897 0.670 4.187 4866576 46.906 4.173 4.031 34456840 46.907 7.983 4.031 20434268 46.909 0.683 4.015 6287112 46.913 4.039 4.173 32251122 46.945 9.248 3.999 3748146 46.950 1.360 4.173 2600856 46.962 7.985 4.883 4969606 46.991 1.353 4.033 4658734 47.045 8.904 4.018 11043549 47.053 2.241 4.011 6585498 47.105 8.615 1.263 8966388 47.187 8.440 1.519 3487753 47.239 1.265 1.262 101306648 47.326 5.574 1.260 15071324 47.345 0.770 1.260 38720240 47.359 2.027 1.519 20287904 47.372 5.578 1.519 17452176 47.372 0.534 1.518 42037040 47.373 8.593 1.519 11562930 47.375 1.265 1.518 94457344 47.384 1.530 1.519 110058048 47.384 0.770 1.519 43374644 47.384 5.726 1.518 4992288 47.384 5.726 1.258 3209470 47.388 2.025 1.259 10340444 47.394 1.528 1.260 60152120 47.427 7.616 1.258 7899856 47.440 7.607 1.516 8938844 49.415 6.795 3.419 2458728 49.470 1.759 3.422 19942912 49.479 4.619 3.424 4093833 49.479 4.628 3.473 2810045 49.479 3.464 3.404 88003152 49.479 3.437 3.465 93070904 49.479 1.761 3.454 17777814 49.479 1.323 3.418 27218756 49.479 1.332 3.467 26812840 49.479 0.983 3.471 2129838 49.479 0.989 3.422 2109145 50.655 8.331 3.536 4006856 50.666 1.965 3.546 27079778 50.672 4.625 3.546 5130892 50.683 4.305 3.547 22204142 50.685 2.763 3.551 17489442 50.692 2.760 3.618 13593439 50.694 2.398 3.558 6976810 50.700 8.335 3.572 3933239 50.700 1.965 3.610 21974550 50.708 4.304 3.610 21461890 50.710 4.631 3.603 5704324 50.714 3.560 3.612 63436084 50.714 3.630 3.547 58946032 50.714 2.071 3.547 18795844 50.714 2.067 3.610 13497062 50.732 2.376 3.637 4235891 51.519 2.225 4.366 4777960 51.632 1.700 4.370 8890710 51.632 7.987 4.373 22911336 51.645 1.342 4.373 177197104 51.656 8.291 4.367 7013868 51.659 7.501 4.371 35513564 51.697 1.927 4.369 12207138 52.199 2.761 4.306 30507132 52.212 1.958 4.313 9920082 52.218 3.599 4.305 34349172 52.268 7.704 4.306 7103552 52.303 9.009 5.588 2814248 52.324 7.031 4.302 2444938 52.383 7.172 5.590 5957631 52.551 5.591 5.587 61247628 52.560 8.156 5.588 27443496 52.560 3.018 5.603 2295830 52.567 5.357 5.584 16142756 52.595 1.357 4.988 11707823 52.596 1.962 5.591 8412219 52.596 1.879 5.591 8462263 52.596 1.752 5.588 14233045 52.596 1.625 5.588 17965698 52.596 0.868 5.593 6745324 52.609 8.760 5.585 8694113 52.642 8.637 4.997 8771697 52.646 9.026 4.993 18478600 52.657 1.854 4.988 10205609 52.675 4.168 4.993 12063683 52.676 4.991 4.992 43982720 52.683 9.340 4.992 4665084 52.687 1.688 4.992 7395690 52.689 2.158 4.990 5505374 52.725 0.854 4.989 38492560 52.725 0.776 4.989 30017008 52.796 2.882 4.716 21722744 52.804 8.567 4.716 19343800 52.805 4.628 4.715 53781924 52.818 2.694 4.716 20035660 52.822 7.957 4.717 17100904 52.839 4.710 4.715 285349952 52.848 0.903 4.713 18963602 52.898 8.482 5.493 4593367 52.898 5.310 5.502 11959049 52.898 8.995 5.495 3483520 52.935 1.807 5.494 9878414 52.949 1.533 4.710 7817560 52.994 9.321 5.481 25277438 52.994 0.881 5.489 32160848 52.994 0.789 5.495 33603144 53.017 1.131 5.487 8665772 53.168 8.364 5.336 4994280 53.195 3.372 5.342 10652819 53.196 6.786 5.343 11905040 53.197 9.075 5.343 12044618 53.207 5.340 5.343 36263744 53.207 5.213 5.344 12427988 53.221 0.964 5.345 8603288 53.233 0.585 5.338 9290380 53.287 4.628 5.344 30970768 53.358 3.717 5.226 2870576 53.391 9.326 5.457 31939764 53.391 1.283 5.468 15103926 53.391 1.476 5.468 16827198 53.391 0.596 5.465 11009619 53.391 0.798 5.468 41080476 53.391 1.556 5.466 20573744 53.401 6.786 5.218 10888773 53.441 9.016 5.459 5398116 53.441 3.355 5.225 6750998 53.453 5.476 5.473 67378680 53.459 9.442 5.223 4204969 53.473 1.184 5.221 11513888 53.479 0.585 5.220 26029420 53.483 3.833 5.453 4496567 53.496 1.590 5.220 10469828 53.496 0.837 5.231 11127933 53.498 2.650 5.344 7370442 53.517 9.059 5.221 19644764 53.517 5.339 5.219 13616004 53.551 1.452 5.222 11558911 53.637 2.651 5.217 8845483 53.661 9.027 4.633 6188090 53.728 3.365 4.632 7950348 53.789 4.624 4.630 1708055296 53.853 2.128 4.631 9996243 53.870 2.768 4.631 83651688 53.876 8.569 4.631 209730112 53.879 2.655 4.630 110961184 53.886 8.775 4.630 31682894 53.899 1.540 4.633 11136124 53.944 7.958 4.629 15239509 54.014 0.798 5.204 12241553 54.017 9.316 5.571 4839158 54.064 1.665 4.633 11205503 54.081 1.528 5.579 16840638 54.105 1.269 5.571 21329890 54.111 0.768 5.575 40452164 54.111 5.575 5.575 81509056 54.113 8.586 5.577 14713183 54.113 0.548 5.572 11142669 54.117 2.029 5.585 6629920 54.125 7.611 5.578 34479184 54.142 1.679 5.507 13381095 54.149 8.632 5.508 41632676 54.173 0.942 5.510 35040876 54.212 2.672 4.915 27770184 54.237 1.609 5.193 29579368 54.247 0.441 5.195 12845958 54.270 8.656 5.194 10467579 54.270 1.358 5.194 20609910 54.270 8.234 5.194 33904016 54.270 5.162 5.202 76972344 54.274 1.980 5.194 21957316 54.277 6.970 4.914 4788612 54.314 0.764 4.635 28747458 54.363 2.497 4.914 26624800 54.367 8.051 4.918 8564151 54.373 9.221 5.193 4601172 54.375 8.945 5.504 6711662 54.375 1.270 5.504 17973712 54.375 0.614 5.510 18699594 54.429 5.730 5.363 16732712 54.438 9.755 5.361 22290380 54.438 9.698 4.912 6691034 54.458 2.312 5.355 9454023 54.458 1.980 5.364 12110889 54.458 2.093 5.364 10294350 54.458 0.846 5.361 15580626 54.458 1.353 5.361 3800474 54.458 1.673 5.364 1827888 54.459 5.361 5.361 40031468 54.459 8.595 5.360 10924912 54.462 7.271 4.910 6909794 54.511 8.741 5.365 8153664 54.511 3.837 5.368 8885274 54.526 0.791 4.916 9775166 54.659 7.157 4.227 4489979 54.667 7.959 5.252 7271344 54.674 6.777 4.229 7579026 54.682 2.233 4.228 23437272 54.688 2.260 5.243 11155099 54.688 1.726 5.246 12293615 54.688 0.841 5.249 9370985 54.688 1.393 5.246 13385162 54.700 1.413 4.238 8338098 54.729 8.010 4.228 32288902 54.730 2.160 5.245 18041794 54.741 8.433 5.244 30240454 54.750 1.937 4.230 16280687 54.763 8.783 4.230 6964038 54.769 1.807 4.229 13056243 54.916 8.328 4.937 10131443 54.942 7.742 4.943 4378588 54.944 2.772 4.100 7006112 54.958 1.636 4.936 30592760 54.958 1.731 4.938 22032986 54.976 1.493 4.935 18475574 55.005 0.435 4.934 9428293 55.010 2.132 4.098 94935096 55.014 4.104 4.099 2227828992 55.017 8.779 4.099 142741440 55.023 2.559 4.098 29822334 55.026 1.992 4.936 22305486 55.051 5.488 4.102 10306988 55.157 8.615 5.368 12810450 55.621 0.855 4.289 22146376 55.729 2.213 4.290 75139080 55.742 1.876 4.289 123378456 55.776 8.586 4.294 151296512 55.776 8.638 4.294 96836312 55.890 5.338 4.169 5762545 55.904 3.737 5.307 8215776 55.926 9.070 4.171 16985362 55.926 9.135 4.171 10838000 55.946 8.627 4.170 76409752 55.949 1.444 4.169 29354772 55.973 1.595 4.169 32029604 56.006 0.850 4.175 78674152 56.006 0.911 4.172 71877528 56.042 0.852 5.307 44132192 56.056 1.390 4.296 12740365 56.098 0.812 5.188 13076866 56.099 0.583 5.312 5954004 56.100 1.550 5.726 4586060 56.107 8.242 5.183 5331550 56.110 1.595 5.311 9490858 56.111 8.980 5.317 28821878 56.111 9.059 5.317 12509919 56.111 9.320 5.311 2653825 56.111 5.499 5.314 13765202 56.115 1.799 5.321 7687699 56.128 1.822 5.179 15781306 56.160 1.364 5.181 6409796 56.167 8.591 5.726 26213714 56.172 0.592 5.730 5694762 56.180 1.677 5.173 16622751 56.186 1.943 5.719 5177495 56.187 9.321 5.728 6142840 56.188 3.839 5.726 30635382 56.192 9.238 5.176 19010562 56.197 5.181 5.175 55283552 56.197 1.998 5.176 23885614 56.197 5.729 5.724 52889604 56.201 0.439 5.176 12634312 56.206 5.364 5.727 21975666 56.212 0.818 5.726 9772826 56.224 5.578 5.353 17113008 56.232 9.753 5.731 9953787 56.249 7.739 5.177 8668251 56.252 0.992 4.645 11429916 56.274 2.177 4.643 15838479 56.285 8.162 5.356 3565880 56.291 2.089 4.368 9326127 56.296 7.153 5.351 6376189 56.300 3.021 5.361 12793591 56.300 2.921 5.358 11122388 56.300 5.359 5.358 62962592 56.300 8.012 5.355 4392460 56.300 9.002 5.355 21734790 56.346 0.753 4.364 25022472 56.348 1.776 4.362 22191312 56.351 1.625 4.370 30626922 56.351 1.170 4.365 13838899 56.365 0.936 4.363 23455050 56.368 7.388 4.367 14452838 56.372 1.261 4.363 21655492 56.374 9.447 4.636 3352797 56.380 8.948 4.366 23945908 56.383 8.936 4.644 21663066 56.383 9.028 4.647 10903006 56.383 4.843 4.641 11099894 56.383 2.220 4.647 13185142 56.390 1.905 4.646 12293319 56.417 8.934 5.729 3556223 56.475 4.612 3.792 4790680 56.553 1.387 3.794 31860890 56.558 3.797 3.791 86220096 56.571 4.828 3.793 9961449 56.591 8.881 3.791 29310524 56.592 1.940 3.793 34431604 56.592 1.888 3.793 36496744 56.599 9.391 3.795 11402948 56.618 2.392 3.787 9563882 56.621 0.438 3.792 2556372 56.970 1.533 4.869 5214876 57.004 7.489 4.056 2668867 57.012 8.294 4.063 5970277 57.042 1.762 4.061 15403457 57.044 0.938 4.060 13300639 57.045 1.599 4.059 26554964 57.046 0.668 4.063 43382700 57.070 7.983 4.061 15048872 57.114 1.349 4.060 4571520 57.123 1.893 3.943 8115740 57.129 8.152 3.945 6814176 57.156 9.071 4.055 4748173 57.178 3.074 3.943 3507694 57.178 3.144 3.941 5777692 57.183 0.730 4.889 8184964 57.184 7.751 3.938 3497383 57.189 1.291 3.942 18614478 57.197 0.722 3.941 44194492 57.198 1.510 3.941 44605176 57.200 3.944 3.940 139175840 57.201 1.689 3.941 24651270 57.204 4.750 3.939 15253671 57.205 8.775 3.941 50620624 57.218 2.236 3.938 4917748 57.220 7.961 3.943 29542652 57.314 8.335 3.939 2136229 57.655 2.923 4.911 7089986 57.791 7.720 4.929 5520534 57.930 7.042 4.578 2809091 58.000 2.924 4.563 6359826 58.014 3.831 4.554 28975756 58.014 3.713 4.554 22135858 58.033 7.755 4.555 13893263 58.058 4.566 4.911 28545198 58.066 1.975 4.116 25282590 58.066 1.896 4.119 25704518 58.080 8.871 4.555 29577000 58.093 8.863 4.907 8077095 58.099 0.768 4.554 13989901 58.132 0.770 4.125 6834206 58.150 2.917 4.118 6629647 58.178 8.498 4.562 2957198 58.185 0.925 4.116 5731187 58.216 2.323 4.119 18754092 58.217 7.774 4.124 8192290 58.233 2.131 4.118 15916932 58.237 1.164 4.120 8147103 58.251 8.643 4.122 10214651 58.492 1.651 4.123 11596823 58.670 1.632 4.529 5566520 58.790 0.938 4.517 7040460 58.830 3.718 4.524 54173944 58.830 3.801 4.524 67961920 58.830 8.831 4.521 18937152 58.830 0.771 4.521 13829026 58.843 4.517 4.519 274762720 58.853 0.690 4.521 15945720 58.872 7.392 4.521 11306902 58.893 4.051 4.520 15082894 58.914 1.169 4.527 3583291 58.933 1.679 5.147 5822385 58.962 7.388 5.143 4418648 58.988 3.768 5.149 9344765 59.000 8.846 5.145 16108272 59.005 1.933 4.138 89936752 59.009 4.202 5.144 29489520 59.016 0.724 5.145 11425804 59.024 8.710 5.146 13861833 59.030 5.148 5.146 89843448 59.036 5.742 5.145 21625314 59.046 1.362 5.144 4620722 59.050 1.160 5.145 23745190 59.060 8.940 5.145 10538377 59.076 7.501 4.139 13261274 59.098 8.288 4.138 33588924 59.122 7.988 4.139 6080804 59.144 0.944 5.138 5291042 59.333 1.691 4.138 21413796 59.333 1.498 4.138 32043792 59.333 1.419 4.138 25492106 59.771 7.693 4.631 3952709 59.790 1.110 4.630 8909920 59.813 5.171 4.622 4183648 59.831 8.468 4.628 19133108 59.913 2.911 4.628 3334938 59.956 3.696 4.630 3185288 59.975 4.915 4.634 12399179 60.004 1.809 4.630 14418156 60.008 9.252 4.627 5206236 60.020 4.624 4.628 112666304 60.178 0.926 4.630 37691568 60.212 1.583 4.627 16229524 60.262 0.780 4.631 43345872 60.264 8.985 4.626 6154354 60.357 5.294 4.633 2626367 60.392 8.660 4.630 29118030 60.392 8.622 4.638 17668176 60.425 5.512 4.629 7307940 62.102 1.170 4.170 3540283 62.107 0.605 4.594 6914528 62.112 4.258 4.590 4073740 62.114 8.632 4.591 15675424 62.119 2.039 4.586 17718726 62.135 0.984 4.588 87319288 62.138 5.495 4.590 4331438 62.140 4.586 4.590 153369936 62.142 8.361 4.587 64092124 62.156 8.945 4.586 5060926 62.182 1.647 4.164 4044934 62.188 2.641 4.592 4593427 62.214 2.105 4.165 8724075 62.219 3.373 4.595 5431579 62.224 8.646 4.167 18200056 62.227 4.989 4.165 13388068 62.227 4.392 4.160 3473322 62.233 0.767 4.164 52275564 62.241 9.006 4.163 5961318 62.284 1.878 4.613 7026315 62.324 1.731 3.853 6640246 62.346 3.851 3.841 51655404 62.349 2.494 3.837 3617581 62.353 1.542 4.613 11032923 62.358 0.515 3.852 22536326 62.361 0.793 3.851 32990216 62.363 7.768 4.180 2760872 62.367 9.697 3.854 21207024 62.370 9.074 4.616 11653254 62.375 1.470 3.851 9696188 62.390 5.343 4.617 15200103 62.390 0.802 4.591 4329373 62.412 8.059 3.852 10037927 62.424 8.977 3.850 3639068 62.424 6.789 4.622 8953916 62.424 4.843 3.840 11437246 62.424 3.929 3.837 24654234 62.438 8.345 3.849 4637180 62.668 5.731 4.069 6588537 62.702 1.688 4.069 4762582 62.703 0.730 4.069 35134040 62.708 5.146 4.063 10000660 62.726 7.390 4.063 7406438 62.735 1.158 4.068 7004459 62.740 8.837 4.065 22250864 62.947 9.220 4.058 2799232 63.960 7.392 3.712 11559012 64.018 3.792 3.708 443035552 64.018 3.718 3.793 317000544 64.063 5.176 3.711 7596450 64.098 4.524 3.709 99392680 64.102 7.387 3.784 13853043 64.110 8.841 3.709 22401810 64.119 8.840 3.791 22568946 64.119 4.521 3.791 89211544 64.146 5.174 3.786 8305604 64.157 1.159 3.801 5220602 64.168 5.298 3.788 7637334 64.173 1.145 3.700 9905845 64.177 2.044 3.702 12718839 64.181 9.042 3.792 10832736 64.230 2.047 3.799 12484432 64.238 1.800 3.704 11074049 64.242 0.836 3.701 72874192 64.245 1.530 3.697 12787505 64.248 8.984 3.757 6529560 64.248 5.232 3.749 3732156 64.248 5.294 3.749 5830840 64.265 9.028 3.703 11348103 64.266 1.793 3.814 9495566 64.282 8.470 3.828 5128889 64.287 0.825 3.817 53401956 64.289 1.984 4.638 13509878 64.289 3.564 4.641 4443187 64.301 8.470 3.698 6238174 64.305 5.292 3.704 10152997 64.308 1.517 3.818 8906515 64.329 8.631 3.806 6165529 64.358 7.761 3.699 9828848 64.359 7.757 3.824 10668166 64.384 8.643 3.711 4924078 64.409 5.485 3.693 5408177 64.478 4.633 4.636 63001976 64.500 8.870 3.831 13425080 64.500 8.870 3.703 12717997 64.500 3.704 3.820 217871584 64.500 3.818 3.708 272191776 64.512 9.386 4.640 9911456 64.521 1.943 4.642 19304616 64.549 1.518 4.643 4549696 64.553 2.388 4.641 14498847 64.598 0.432 4.642 8687896 64.600 0.995 4.635 6299442 65.391 7.579 3.762 3634891 65.517 5.148 3.766 6823844 65.524 8.494 3.766 9449764 65.533 1.363 3.763 35612376 65.537 0.951 3.762 106987560 65.546 8.704 3.764 29384858 65.546 4.717 3.769 6554384 65.551 1.676 3.764 23590706 65.560 2.073 3.765 27154210 65.593 4.471 3.764 4648831 65.638 1.152 3.765 4644248 65.722 1.958 3.829 16596862 65.743 9.751 3.834 7285372 65.777 2.076 3.825 21747828 65.783 2.300 3.834 16914486 65.796 0.607 3.836 7314845 65.803 9.314 3.833 41002480 65.807 5.730 3.833 69332504 65.808 7.177 3.835 19189782 65.821 0.773 3.833 21101144 65.825 5.371 3.833 31870448 65.833 1.543 3.826 7466364 65.862 3.838 3.832 1090807808 65.939 8.579 3.832 37808932 69.950 4.212 4.212 42763848 70.067 0.706 4.212 10926533 70.073 8.717 4.208 5455080 70.076 5.150 4.215 15863764 70.090 1.160 4.212 26161062 70.101 5.739 4.211 14105663 70.120 3.785 4.213 2592648 70.120 0.543 4.216 3164219 70.137 8.865 4.211 5183465 ; 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 C 13 Caliph 1 14963.631 . . . 16656 2 2 H 1 H 2 10000 . . . 16656 2 3 H 1 HC 1 15243.902 . . . 16656 2 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Method_ID _Spectral_peak_software.Method_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 7 $SPARKY . . 16656 2 stop_ save_ save_Cnoesy_arom.list _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode Cnoesy_arom.list _Spectral_peak_list.Entry_ID 16656 _Spectral_peak_list.ID 3 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $NC_sample _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 5 _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 118.327 6.473 6.464 50190844 118.332 1.160 6.463 14303499 118.334 7.593 6.469 3711246 118.339 6.795 6.465 12364998 118.354 0.796 6.466 9392179 118.362 1.741 6.474 3281610 118.447 8.502 6.455 2756235 129.887 7.194 7.386 19463946 130.295 1.716 7.174 2957181 130.295 1.966 7.159 2866973 130.998 4.808 7.164 2616917 130.998 2.903 7.179 2463909 130.998 1.907 7.179 2738449 130.998 1.716 7.179 4283313 130.998 1.555 7.183 4417312 130.998 1.379 7.159 4185082 130.998 0.764 7.179 3344238 131.201 5.340 6.785 5749812 131.230 1.679 6.792 6190954 131.243 1.168 6.797 4329010 131.264 2.669 6.803 3344212 131.316 0.616 6.792 6847422 131.327 9.065 6.799 3557390 131.333 6.793 6.793 22453110 131.335 0.799 6.789 5579398 131.343 4.621 6.791 6766764 131.346 6.473 6.795 10759576 131.355 3.373 6.791 3951459 131.388 5.235 6.793 4748864 131.760 0.630 7.046 5168886 131.760 0.777 7.046 9370240 131.760 0.909 7.046 4025522 131.760 1.085 7.046 3198724 131.760 1.817 7.046 2980410 131.760 2.916 7.051 7691735 131.829 6.804 7.036 3444063 131.936 5.585 7.159 4707274 131.936 5.365 7.169 5589846 131.936 4.808 7.164 6143588 131.936 1.394 7.159 13923797 131.936 1.585 7.159 7456430 131.936 1.760 7.154 5936716 131.936 1.936 7.164 4631844 131.936 2.924 7.161 9682202 131.936 3.010 7.158 7734197 ; 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 C 13 Carom 1 5988.024 . . . 16656 3 2 H 1 H 2 10000 . . . 16656 3 3 H 1 HC 1 12755.102 . . . 16656 3 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Method_ID _Spectral_peak_software.Method_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 7 $SPARKY . . 16656 3 stop_ save_ save_4D_ccnoesy.list _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode 4D_ccnoesy.list _Spectral_peak_list.Entry_ID 16656 _Spectral_peak_list.ID 4 _Spectral_peak_list.Sample_ID 3 _Spectral_peak_list.Sample_label $NC_sample_in_D2O _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 17 _Spectral_peak_list.Experiment_name '4D CC NOESY' _Spectral_peak_list.Number_of_spectral_dimensions 4 _Spectral_peak_list.Details . _Spectral_peak_list.Text_data_format text _Spectral_peak_list.Text_data ; w1 w2 w3 w4 Data Height 14.658 17.104 0.802 6.460 -57356 14.799 18.877 1.145 6.470 -105027 14.827 14.808 6.481 6.469 172483 15.567 15.569 0.772 0.782 1272076 15.587 17.478 0.954 0.748 137483 15.605 21.464 0.885 0.776 181976 15.641 27.033 1.566 0.727 69435 15.660 21.370 0.860 0.737 283410 15.668 15.661 0.738 0.732 1946802 15.673 18.305 0.791 0.736 193385 15.684 26.405 0.569 0.731 218300 15.690 27.127 0.934 0.727 75840 15.693 25.570 0.596 0.730 335441 15.771 25.884 0.784 0.735 172581 16.761 30.808 2.558 2.082 207890 17.004 27.154 0.962 0.805 109864 17.028 25.515 0.622 0.809 108601 17.029 21.000 3.868 0.807 46689 17.039 33.470 0.528 0.807 -308216 17.080 18.262 1.737 0.807 -76984 17.094 17.098 0.810 0.811 1683518 17.303 32.920 2.504 0.962 80207 17.316 17.590 2.890 0.965 -74540 17.321 28.618 1.672 0.962 251899 17.321 24.081 3.760 0.962 363555 17.326 28.647 1.354 0.964 251849 17.328 33.259 0.913 0.963 -1097833 17.350 32.929 2.353 0.962 94065 17.350 17.342 0.962 0.962 11542211 17.361 17.511 2.074 0.963 -437902 17.368 17.559 2.685 0.963 -61740 17.433 15.600 0.754 0.941 215529 17.462 21.048 0.774 0.949 114884 18.346 26.627 0.474 0.788 85450 18.346 15.642 0.723 0.783 142575 18.355 18.345 0.791 0.790 1249672 18.363 33.398 0.519 0.788 -124162 18.383 27.158 0.956 0.792 159157 18.401 25.515 0.608 0.791 103907 18.860 18.856 1.145 1.144 3535683 18.865 22.153 0.703 1.144 128210 18.870 26.091 0.536 1.145 162108 18.878 28.723 4.204 1.144 147531 18.882 17.591 5.147 1.145 87519 18.892 24.317 0.784 1.145 50845 19.372 22.123 1.333 1.332 102216 19.429 23.038 1.377 1.334 89239 19.436 19.434 1.337 1.335 10554941 19.444 24.914 1.436 1.337 80391 19.454 30.955 4.357 1.335 -610176 19.454 33.465 2.265 1.336 108083 19.489 31.402 1.943 1.332 79478 19.527 21.012 2.956 1.331 -47963 20.884 20.767 4.169 0.776 76741 20.886 31.030 2.085 0.778 159363 20.921 25.613 0.853 0.774 341796 20.955 20.948 0.785 0.784 3558609 20.992 31.004 2.094 0.733 113107 21.033 21.017 0.744 0.731 2511816 21.035 17.464 0.953 0.733 95019 21.050 20.698 4.176 0.732 66067 21.083 20.883 2.914 0.767 -52495 21.181 24.218 0.751 0.856 201062 21.209 15.363 1.768 0.856 -163986 21.220 25.876 0.782 0.867 323414 21.274 18.617 4.914 0.864 46352 21.275 25.621 0.593 0.868 359894 21.293 21.281 0.868 0.867 9535753 21.374 14.517 1.952 0.871 -225565 21.379 15.623 0.748 0.870 414502 21.414 24.607 0.852 0.959 1035972 21.419 14.612 4.166 0.959 269196 21.419 14.841 2.048 0.967 -450415 21.421 22.182 1.595 0.961 -75573 21.423 21.420 0.965 0.965 18158858 21.429 25.383 0.634 0.964 122128 21.430 20.670 4.591 0.966 153780 21.436 26.840 1.536 0.960 88799 21.466 14.853 2.048 0.993 -501010 21.467 25.392 0.625 0.984 119315 21.479 20.670 4.590 0.989 157043 21.982 15.464 1.762 0.755 -55092 22.026 21.500 0.993 1.353 268377 22.063 22.075 0.746 0.756 2802488 22.071 21.353 4.066 0.757 91110 22.083 32.390 1.680 0.753 67766 22.111 18.888 1.143 0.681 86132 22.114 28.822 4.216 0.681 45806 22.148 21.367 4.062 0.678 113889 22.183 26.098 0.529 0.751 66073 22.191 26.027 0.535 0.678 211150 22.213 32.388 1.681 0.675 69770 22.236 26.260 2.037 0.676 63412 22.245 15.721 1.627 1.358 -87580 22.247 25.007 1.341 1.356 85456 22.270 29.226 1.606 1.358 239202 22.281 15.651 1.985 1.360 -78395 22.289 22.289 1.357 1.357 5031236 22.293 31.738 4.787 1.359 -72743 22.294 15.410 1.770 0.675 -73546 22.319 15.375 1.770 0.914 -150764 22.337 22.328 0.911 0.913 3831730 22.374 22.365 0.679 0.672 5021252 22.383 17.973 0.656 0.910 86747 22.605 20.205 1.756 0.661 -57313 22.617 25.535 0.944 0.666 643926 22.619 20.218 1.629 0.666 -60976 22.637 15.553 4.070 0.664 142805 22.658 19.422 1.329 1.390 75065 22.662 27.064 1.611 0.664 108846 22.752 20.525 2.930 1.392 -103465 22.753 22.753 1.392 1.392 3769207 22.766 21.490 1.003 0.995 -669363 22.824 28.685 4.806 1.397 87540 22.867 28.465 0.154 1.399 -108927 22.881 33.779 1.985 0.843 109623 22.912 15.587 2.198 0.994 -189078 22.925 22.923 0.994 0.994 4461329 22.943 33.755 1.985 0.993 193040 22.958 21.967 1.592 0.840 -69954 23.019 24.572 0.868 0.993 221760 23.309 21.401 0.988 0.996 453520 23.385 23.391 0.836 0.834 6819677 23.945 18.918 1.452 0.724 -79940 23.949 17.502 2.887 0.725 -128852 23.950 22.673 3.128 0.725 -97093 23.967 32.936 4.739 0.725 -84807 23.975 15.749 3.956 0.724 278613 23.976 17.501 2.693 0.725 -193619 23.996 27.264 1.459 0.725 535885 24.004 18.905 1.895 0.724 -53712 24.004 23.998 0.732 0.727 17407658 24.031 14.695 5.323 0.865 97271 24.037 21.350 2.954 0.724 -83760 24.044 15.242 2.266 0.725 -105960 24.091 32.388 5.512 0.866 -71163 24.282 22.766 3.742 0.867 118598 24.313 24.306 0.776 0.773 11141658 24.315 26.223 2.045 0.775 159261 24.341 25.960 0.539 0.776 699098 24.346 33.501 0.529 0.778 -140597 24.348 33.370 5.591 0.777 -144990 24.421 21.012 2.899 0.868 -92873 24.426 14.876 2.058 0.868 -180364 24.449 26.901 1.524 0.867 550264 24.475 21.436 0.971 0.868 1109862 24.484 14.614 4.166 0.868 344858 24.485 33.785 1.986 0.865 74038 24.499 22.048 1.457 0.867 -298162 24.508 29.170 3.118 0.867 57160 24.512 22.034 1.581 0.866 -275272 24.543 24.562 0.864 0.868 22601714 24.675 22.625 0.805 0.794 272116 24.936 14.622 4.170 0.834 212031 24.960 21.418 0.965 0.833 730452 24.966 22.061 1.465 0.829 -251360 24.970 22.057 1.593 0.829 -289911 25.166 22.625 0.850 0.815 390871 25.174 33.825 1.969 0.819 157767 25.183 18.907 1.447 0.816 -100457 25.202 27.097 1.489 0.816 869655 25.206 33.989 2.063 0.816 182578 25.206 27.668 1.438 0.613 240711 25.215 15.240 2.256 0.818 -325925 25.215 25.209 0.817 0.816 33083994 25.225 18.939 1.889 0.815 -87303 25.232 21.372 2.956 0.817 -342147 25.240 29.359 1.592 0.815 220522 25.257 15.783 3.956 0.816 66073 25.265 32.700 5.275 0.606 -65763 25.287 22.862 3.755 0.809 123319 25.298 29.808 1.923 0.810 93355 25.359 18.884 1.150 0.602 95128 25.401 20.792 4.173 0.859 63050 25.433 27.041 1.598 0.939 171132 25.441 27.142 0.939 0.602 394643 25.474 21.085 2.916 0.945 -78997 25.508 28.983 1.611 0.940 80673 25.511 33.290 5.495 0.644 -50153 25.513 27.615 1.528 0.597 412545 25.526 25.521 0.942 0.943 6102780 25.527 22.597 0.664 0.944 658463 25.531 32.995 5.478 0.596 -87747 25.535 20.886 0.769 0.945 117682 25.539 33.479 0.519 0.596 -146232 25.540 27.031 1.659 0.647 113016 25.543 21.310 0.884 0.597 349502 25.545 20.144 1.749 0.945 -103064 25.550 15.512 4.067 0.942 65483 25.557 22.698 0.674 0.654 75109 25.559 15.673 0.737 0.597 331322 25.564 14.987 4.362 0.943 69579 25.567 17.044 0.804 0.647 89739 25.618 27.426 1.535 0.624 190915 25.618 15.657 0.743 0.624 173192 25.618 21.371 0.898 0.624 161480 25.618 27.256 0.941 0.624 360122 25.618 33.424 0.530 0.624 -81105 25.701 32.805 5.473 0.778 -108056 25.873 27.603 0.188 7.137 304898 25.879 25.891 0.141 7.136 700228 25.976 22.392 0.686 0.778 201226 25.989 24.336 0.780 0.520 576993 25.991 25.990 0.528 0.520 4259772 25.994 26.642 1.513 0.520 -83332 25.994 21.137 0.836 0.779 306676 26.004 26.224 2.044 0.520 134913 26.005 22.154 0.688 0.521 196840 26.010 18.850 1.147 0.520 121535 26.016 15.642 0.725 0.779 133684 26.023 26.717 1.264 0.519 -89694 26.030 21.310 0.851 0.524 94704 26.363 26.369 1.124 1.122 413493 26.522 18.875 1.153 0.571 84095 26.524 26.530 0.465 0.451 826750 26.554 26.530 0.402 7.388 99602 26.560 15.678 0.735 0.574 208996 26.579 23.076 0.437 0.449 133353 26.611 27.792 1.459 0.572 149963 26.611 18.328 0.792 0.447 85084 26.627 28.211 0.572 0.573 214534 26.628 26.617 0.573 0.572 5478186 26.629 15.553 0.774 0.444 85030 26.995 27.524 0.185 7.386 51305 27.139 27.147 0.942 0.940 1736011 27.142 25.520 0.629 0.940 704554 27.169 27.006 1.637 0.941 85380 27.193 33.410 5.513 0.938 -65194 27.578 25.947 0.143 7.185 415032 27.648 27.655 0.192 7.183 1598056 28.077 16.327 0.191 7.185 661225 28.131 16.186 0.191 7.030 -64095 28.259 20.709 2.848 7.173 69864 28.310 28.598 1.613 7.175 -70148 28.366 28.342 0.050 7.040 249691 28.399 28.430 0.166 7.170 1685049 28.488 22.866 1.395 7.169 -108910 32.072 17.527 2.880 4.721 246532 32.080 33.255 0.917 4.722 240128 32.089 32.087 4.723 4.720 1188207 32.102 17.529 2.704 4.719 227086 32.172 17.344 0.966 4.724 -74911 33.192 14.490 2.240 0.919 90296 33.239 17.525 2.893 0.920 149536 33.253 24.080 3.761 0.917 -190009 33.258 17.343 0.966 0.919 -1053363 33.261 17.508 2.078 0.918 246192 33.262 28.639 1.351 0.917 -402673 33.267 33.264 0.916 0.918 17287114 33.275 17.518 2.691 0.917 109006 33.285 32.086 4.721 0.919 97477 33.319 25.643 0.601 0.530 -211530 33.420 27.545 0.546 0.525 -60737 33.439 23.090 0.434 0.525 -68673 33.442 27.594 1.499 0.529 -102121 33.466 18.363 0.795 0.523 -106606 33.471 17.034 0.813 0.527 -305078 33.479 33.476 0.529 0.527 2500961 33.497 18.256 1.742 0.527 69982 33.709 24.390 0.782 0.533 -140653 33.766 14.294 0.539 0.528 -80083 33.989 21.356 0.879 0.541 -134981 33.989 25.459 0.799 0.530 -240277 ; 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 C 13 Caliph 1 3121.342 . . . 16656 4 2 C 13 C 2 3121.342 . . . 16656 4 3 H 1 HC 2 4197.272 . . . 16656 4 4 H 1 HC 1 8000 . . . 16656 4 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Method_ID _Spectral_peak_software.Method_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 7 $SPARKY . . 16656 4 stop_ save_