data_19314 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 19314 _Entry.Title ; Solution NMR Structure of Microtubule-associated serine/threonine-protein kinase 1 from Homo sapiens, Northeast Structural Genomics Consortium (NESG) Target HR9151A ; _Entry.Type . _Entry.Version_type original _Entry.Submission_date 2013-06-20 _Entry.Accession_date 2013-06-20 _Entry.Last_release_date 2013-07-08 _Entry.Original_release_date 2013-07-08 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype 'SOLUTION NMR' _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 Xianzhong Xu . . . 19314 2 Alexander Eletsky . . . 19314 3 Ritu Shastry . . . 19314 4 Dan Lee . . . 19314 5 Keith Hamilton . . . 19314 6 Rong Xiao . . . 19314 7 Thomas Acton . B. . 19314 8 John Everett . K. . 19314 9 Gaetano Montelione . T. . 19314 10 Thomas Szyperski . . . 19314 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID 1 PSI:Biology 'Northeast Structural Genomics Consortium' . 19314 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'NORTHEAST STRUCTURAL GENOMICS CONSORTIUM (NESG)' . 19314 'Protein NMR' . 19314 'Protein Structure Initiative' . 19314 PSI-Biology . 19314 'Structural Genomics' . 19314 'Target HR9151A' . 19314 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 19314 spectral_peak_list 3 19314 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 453 19314 '15N chemical shifts' 98 19314 '1H chemical shifts' 743 19314 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2013-07-08 2013-06-20 original author . 19314 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2M9X 'BMRB Entry Tracking System' 19314 TargetDB HR9151A . 19314 stop_ save_ ############### # Citations # ############### save_citations _Citation.Sf_category citations _Citation.Sf_framecode citations _Citation.Entry_ID 19314 _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 Microtubule-associated serine/threonine-protein kinase 1 from Homo sapiens, Northeast Structural Genomics Consortium (NESG) Target HR9151A' _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev 'To be published' _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 Xianzhong Xu . . . 19314 1 2 Alexander Eletsky . . . 19314 1 3 Ritu Shastry . . . 19314 1 4 Dan Lee . . . 19314 1 5 Keith Hamilton . . . 19314 1 6 Rong Xiao . . . 19314 1 7 Thomas Acton . B. . 19314 1 8 John Everett . K. . 19314 1 9 Gaetano Montelione . T. . 19314 1 10 Thomas Szyperski . . . 19314 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'Northeast Structural Genomics Consortium(NESG)' 19314 1 'Protein NMR' 19314 1 PSI-Biology 19314 1 'Structure Geonomics' 19314 1 'Target HR9151A' 19314 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 19314 _Assembly.ID 1 _Assembly.Name HR9151A _Assembly.BMRB_code . _Assembly.Number_of_components 1 _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 13763 _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 HR9151A 1 $HR9151A A . yes native no no . . . 19314 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_HR9151A _Entity.Sf_category entity _Entity.Sf_framecode HR9151A _Entity.Entry_ID 19314 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name HR9151A _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; MGHHHHHHSHMPKATAQMEE KLRDFTRAYEPDSVLPLADG VLSFIHHQIIELARDCLTKS RDGLITTVYFYELQENLEKL LQDAYERSESLEVAFVTQLV KKLLIIISRPAR ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details 'First 11 residues are the purification His tag. Residues 12-112 represents that native protein from residue 187 to 287.' _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 112 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 13040.079 _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 yes UNP Q9Y2H9 . MAST1_HUMAN . . . . . . . . . . . . . . 19314 1 2 no PDB 2M9X . "Solution Nmr Structure Of Microtubule-associated Serine/threonine- Protein Kinase 1 From Homo Sapiens, Northeast Structural Gen" . . . . . 100.00 112 100.00 100.00 4.89e-75 . . . . 19314 1 3 no REF XP_004023623 . "PREDICTED: LOW QUALITY PROTEIN: microtubule-associated serine/threonine-protein kinase 1 isoform X1 [Ovis aries]" . . . . . 91.07 1449 97.06 98.04 1.92e-56 . . . . 19314 1 4 no REF XP_007622501 . "PREDICTED: LOW QUALITY PROTEIN: microtubule-associated serine/threonine-protein kinase 1 isoform X2, partial [Cricetulus griseu" . . . . . 58.93 1517 100.00 100.00 5.73e-34 . . . . 19314 1 5 no REF XP_008046233 . "PREDICTED: microtubule-associated serine/threonine-protein kinase 1 [Tarsius syrichta]" . . . . . 67.86 1818 97.37 100.00 2.40e-38 . . . . 19314 1 6 no REF XP_010853832 . "PREDICTED: microtubule-associated serine/threonine-protein kinase 1 [Bison bison bison]" . . . . . 91.07 1487 97.06 99.02 3.14e-58 . . . . 19314 1 7 no REF XP_011287990 . "PREDICTED: microtubule-associated serine/threonine-protein kinase 1 [Felis catus]" . . . . . 88.39 1547 97.98 98.99 8.26e-57 . . . . 19314 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 . 19314 1 2 . GLY . 19314 1 3 . HIS . 19314 1 4 . HIS . 19314 1 5 . HIS . 19314 1 6 . HIS . 19314 1 7 . HIS . 19314 1 8 . HIS . 19314 1 9 . SER . 19314 1 10 . HIS . 19314 1 11 . MET . 19314 1 12 . PRO . 19314 1 13 . LYS . 19314 1 14 . ALA . 19314 1 15 . THR . 19314 1 16 . ALA . 19314 1 17 . GLN . 19314 1 18 . MET . 19314 1 19 . GLU . 19314 1 20 . GLU . 19314 1 21 . LYS . 19314 1 22 . LEU . 19314 1 23 . ARG . 19314 1 24 . ASP . 19314 1 25 . PHE . 19314 1 26 . THR . 19314 1 27 . ARG . 19314 1 28 . ALA . 19314 1 29 . TYR . 19314 1 30 . GLU . 19314 1 31 . PRO . 19314 1 32 . ASP . 19314 1 33 . SER . 19314 1 34 . VAL . 19314 1 35 . LEU . 19314 1 36 . PRO . 19314 1 37 . LEU . 19314 1 38 . ALA . 19314 1 39 . ASP . 19314 1 40 . GLY . 19314 1 41 . VAL . 19314 1 42 . LEU . 19314 1 43 . SER . 19314 1 44 . PHE . 19314 1 45 . ILE . 19314 1 46 . HIS . 19314 1 47 . HIS . 19314 1 48 . GLN . 19314 1 49 . ILE . 19314 1 50 . ILE . 19314 1 51 . GLU . 19314 1 52 . LEU . 19314 1 53 . ALA . 19314 1 54 . ARG . 19314 1 55 . ASP . 19314 1 56 . CYS . 19314 1 57 . LEU . 19314 1 58 . THR . 19314 1 59 . LYS . 19314 1 60 . SER . 19314 1 61 . ARG . 19314 1 62 . ASP . 19314 1 63 . GLY . 19314 1 64 . LEU . 19314 1 65 . ILE . 19314 1 66 . THR . 19314 1 67 . THR . 19314 1 68 . VAL . 19314 1 69 . TYR . 19314 1 70 . PHE . 19314 1 71 . TYR . 19314 1 72 . GLU . 19314 1 73 . LEU . 19314 1 74 . GLN . 19314 1 75 . GLU . 19314 1 76 . ASN . 19314 1 77 . LEU . 19314 1 78 . GLU . 19314 1 79 . LYS . 19314 1 80 . LEU . 19314 1 81 . LEU . 19314 1 82 . GLN . 19314 1 83 . ASP . 19314 1 84 . ALA . 19314 1 85 . TYR . 19314 1 86 . GLU . 19314 1 87 . ARG . 19314 1 88 . SER . 19314 1 89 . GLU . 19314 1 90 . SER . 19314 1 91 . LEU . 19314 1 92 . GLU . 19314 1 93 . VAL . 19314 1 94 . ALA . 19314 1 95 . PHE . 19314 1 96 . VAL . 19314 1 97 . THR . 19314 1 98 . GLN . 19314 1 99 . LEU . 19314 1 100 . VAL . 19314 1 101 . LYS . 19314 1 102 . LYS . 19314 1 103 . LEU . 19314 1 104 . LEU . 19314 1 105 . ILE . 19314 1 106 . ILE . 19314 1 107 . ILE . 19314 1 108 . SER . 19314 1 109 . ARG . 19314 1 110 . PRO . 19314 1 111 . ALA . 19314 1 112 . ARG . 19314 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 19314 1 . GLY 2 2 19314 1 . HIS 3 3 19314 1 . HIS 4 4 19314 1 . HIS 5 5 19314 1 . HIS 6 6 19314 1 . HIS 7 7 19314 1 . HIS 8 8 19314 1 . SER 9 9 19314 1 . HIS 10 10 19314 1 . MET 11 11 19314 1 . PRO 12 12 19314 1 . LYS 13 13 19314 1 . ALA 14 14 19314 1 . THR 15 15 19314 1 . ALA 16 16 19314 1 . GLN 17 17 19314 1 . MET 18 18 19314 1 . GLU 19 19 19314 1 . GLU 20 20 19314 1 . LYS 21 21 19314 1 . LEU 22 22 19314 1 . ARG 23 23 19314 1 . ASP 24 24 19314 1 . PHE 25 25 19314 1 . THR 26 26 19314 1 . ARG 27 27 19314 1 . ALA 28 28 19314 1 . TYR 29 29 19314 1 . GLU 30 30 19314 1 . PRO 31 31 19314 1 . ASP 32 32 19314 1 . SER 33 33 19314 1 . VAL 34 34 19314 1 . LEU 35 35 19314 1 . PRO 36 36 19314 1 . LEU 37 37 19314 1 . ALA 38 38 19314 1 . ASP 39 39 19314 1 . GLY 40 40 19314 1 . VAL 41 41 19314 1 . LEU 42 42 19314 1 . SER 43 43 19314 1 . PHE 44 44 19314 1 . ILE 45 45 19314 1 . HIS 46 46 19314 1 . HIS 47 47 19314 1 . GLN 48 48 19314 1 . ILE 49 49 19314 1 . ILE 50 50 19314 1 . GLU 51 51 19314 1 . LEU 52 52 19314 1 . ALA 53 53 19314 1 . ARG 54 54 19314 1 . ASP 55 55 19314 1 . CYS 56 56 19314 1 . LEU 57 57 19314 1 . THR 58 58 19314 1 . LYS 59 59 19314 1 . SER 60 60 19314 1 . ARG 61 61 19314 1 . ASP 62 62 19314 1 . GLY 63 63 19314 1 . LEU 64 64 19314 1 . ILE 65 65 19314 1 . THR 66 66 19314 1 . THR 67 67 19314 1 . VAL 68 68 19314 1 . TYR 69 69 19314 1 . PHE 70 70 19314 1 . TYR 71 71 19314 1 . GLU 72 72 19314 1 . LEU 73 73 19314 1 . GLN 74 74 19314 1 . GLU 75 75 19314 1 . ASN 76 76 19314 1 . LEU 77 77 19314 1 . GLU 78 78 19314 1 . LYS 79 79 19314 1 . LEU 80 80 19314 1 . LEU 81 81 19314 1 . GLN 82 82 19314 1 . ASP 83 83 19314 1 . ALA 84 84 19314 1 . TYR 85 85 19314 1 . GLU 86 86 19314 1 . ARG 87 87 19314 1 . SER 88 88 19314 1 . GLU 89 89 19314 1 . SER 90 90 19314 1 . LEU 91 91 19314 1 . GLU 92 92 19314 1 . VAL 93 93 19314 1 . ALA 94 94 19314 1 . PHE 95 95 19314 1 . VAL 96 96 19314 1 . THR 97 97 19314 1 . GLN 98 98 19314 1 . LEU 99 99 19314 1 . VAL 100 100 19314 1 . LYS 101 101 19314 1 . LYS 102 102 19314 1 . LEU 103 103 19314 1 . LEU 104 104 19314 1 . ILE 105 105 19314 1 . ILE 106 106 19314 1 . ILE 107 107 19314 1 . SER 108 108 19314 1 . ARG 109 109 19314 1 . PRO 110 110 19314 1 . ALA 111 111 19314 1 . ARG 112 112 19314 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 19314 _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 $HR9151A . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . . . . MAST1 . . . . 19314 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 19314 _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 $HR9151A . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli BL21(DE3)pMgK . . . . . . . . . . . . . . . pET15_NESG . . . . . . 19314 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_HR9151A.011 _Sample.Sf_category sample _Sample.Sf_framecode HR9151A.011 _Sample.Entry_ID 19314 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details '0.508 mM HR9151A, 90% H2O/10% D2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 HR9151A.011 '[U-100% 13C; U-100% 15N]' 1 $assembly 1 $HR9151A . . 0.508 . . mM . . . . 19314 1 2 DTT 'natural abundance' . . . . . . 5 . . mM . . . . 19314 1 3 NaCl 'natural abundance' . . . . . . 100 . . mM . . . . 19314 1 4 'Tris-HCl pH 7.5' 'natural abundance' . . . . . . 10 . . mM . . . . 19314 1 5 NaN3 'natural abundance' . . . . . . 0.02 . . % . . . . 19314 1 6 DSS 'natural abundance' . . . . . . 50 . . uM . . . . 19314 1 stop_ save_ save_HR9151A.009 _Sample.Sf_category sample _Sample.Sf_framecode HR9151A.009 _Sample.Entry_ID 19314 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details '0.388 mM HR9151A, 90% H2O/10% D2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 HR9151A.011 '[%5-13C; U-100% 15N]' 1 $assembly 1 $HR9151A . . 0.39 . . mM . . . . 19314 2 2 DTT 'natural abundance' . . . . . . 5 . . mM . . . . 19314 2 3 NaCl 'natural abundance' . . . . . . 100 . . mM . . . . 19314 2 4 'Tris-HCl pH 7.5' 'natural abundance' . . . . . . 10 . . mM . . . . 19314 2 5 NaN3 'natural abundance' . . . . . . 0.02 . . % . . . . 19314 2 6 DSS 'natural abundance' . . . . . . 50 . . uM . . . . 19314 2 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 19314 _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 pH 7.5 . pH 19314 1 pressure 1 . atm 19314 1 temperature 283 . K 19314 1 stop_ save_ ############################ # Computer software used # ############################ save_CNS _Software.Sf_category software _Software.Sf_framecode CNS _Software.Entry_ID 19314 _Software.ID 1 _Software.Name CNS _Software.Version 1.3 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Brunger, Adams, Clore, Gros, Nilges and Read' . . 19314 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'refinemen,structure solution,geometry optimization' 19314 1 stop_ save_ save_CYANA _Software.Sf_category software _Software.Sf_framecode CYANA _Software.Entry_ID 19314 _Software.ID 2 _Software.Name CYANA _Software.Version 3.0 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 19314 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'refinement,geometry optimization,structure solution' 19314 2 stop_ save_ save_AutoStructure _Software.Sf_category software _Software.Sf_framecode AutoStructure _Software.Entry_ID 19314 _Software.ID 3 _Software.Name AutoStruct _Software.Version 2.1 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Huang, Tejero, Powers and Montelione' . . 19314 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis,refinement' 19314 3 stop_ save_ save_AutoAssign _Software.Sf_category software _Software.Sf_framecode AutoAssign _Software.Entry_ID 19314 _Software.ID 4 _Software.Name AutoAssign _Software.Version 2.3.1 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Zimmerman, Moseley, Kulikowski and Montelione' . . 19314 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis,chemical shift assignment' 19314 4 stop_ save_ save_XEASY _Software.Sf_category software _Software.Sf_framecode XEASY _Software.Entry_ID 19314 _Software.ID 5 _Software.Name XEASY _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bartels et al.' . . 19314 5 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis,peak picking,chemical shift assignment' 19314 5 stop_ save_ save_VNMRJ _Software.Sf_category software _Software.Sf_framecode VNMRJ _Software.Entry_ID 19314 _Software.ID 6 _Software.Name VNMRJ _Software.Version 2.2D _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Varian . . 19314 6 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 19314 6 stop_ save_ save_TALOS+ _Software.Sf_category software _Software.Sf_framecode TALOS+ _Software.Entry_ID 19314 _Software.ID 7 _Software.Name TALOS+ _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Shen, Cornilescu, Delaglio and Bax' . . 19314 7 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'geometry optimization' 19314 7 stop_ save_ save_PSVS _Software.Sf_category software _Software.Sf_framecode PSVS _Software.Entry_ID 19314 _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, Montelione' . . 19314 8 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure validation' 19314 8 stop_ save_ save_CARA _Software.Sf_category software _Software.Sf_framecode CARA _Software.Entry_ID 19314 _Software.ID 9 _Software.Name CARA _Software.Version 1.8.4 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Keller and Wuthrich' . . 19314 9 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 19314 9 'data analysis' 19314 9 'peak picking' 19314 9 stop_ save_ save_PROSA _Software.Sf_category software _Software.Sf_framecode PROSA _Software.Entry_ID 19314 _Software.ID 10 _Software.Name PROSA _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Guntert . . 19314 10 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 19314 10 stop_ save_ save_CSI _Software.Sf_category software _Software.Sf_framecode CSI _Software.Entry_ID 19314 _Software.ID 11 _Software.Name CSI _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID '(CSI)-Wishart and Sykes' . . 19314 11 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 19314 11 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_Varian_750 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode Varian_750 _NMR_spectrometer.Entry_ID 19314 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details 'HCN,cold probe' _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 750 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 19314 _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 Varian_750 Varian INOVA . 750 'HCN,cold probe' 1 $citations 19314 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 19314 _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 $NMR_spectrometer_expt . . . . . . . . 1 $HR9151A.011 isotropic . . 1 $sample_conditions_1 . . . 1 $Varian_750 . . . . . . . . . . . . . . . . 19314 1 2 '2D 1H-13C CT HSQC aliphatic' no 1 $NMR_spectrometer_expt . . . . . . . . 1 $HR9151A.011 isotropic . . 1 $sample_conditions_1 . . . 1 $Varian_750 . . . . . . . . . . . . . . . . 19314 1 3 '3D HNCO' no 1 $NMR_spectrometer_expt . . . . . . . . 1 $HR9151A.011 isotropic . . 1 $sample_conditions_1 . . . 1 $Varian_750 . . . . . . . . . . . . . . . . 19314 1 4 '3D CBCA(CO)NH' no 1 $NMR_spectrometer_expt . . . . . . . . 1 $HR9151A.011 isotropic . . 1 $sample_conditions_1 . . . 1 $Varian_750 . . . . . . . . . . . . . . . . 19314 1 5 '3D HNCACB' no 1 $NMR_spectrometer_expt . . . . . . . . 1 $HR9151A.011 isotropic . . 1 $sample_conditions_1 . . . 1 $Varian_750 . . . . . . . . . . . . . . . . 19314 1 6 '2D 1H-13C CT HSQC aromatic' no 1 $NMR_spectrometer_expt . . . . . . . . 1 $HR9151A.011 isotropic . . 1 $sample_conditions_1 . . . 1 $Varian_750 . . . . . . . . . . . . . . . . 19314 1 7 '3D simutaneous 13C-aromatic,13C-aliphatic,15N edited 1H-1H NOESY' no 1 $NMR_spectrometer_expt . . . . . . . . 1 $HR9151A.011 isotropic . . 1 $sample_conditions_1 . . . 1 $Varian_750 . . . . . . . . . . . . . . . . 19314 1 8 '3D (H)CCH-TOCSY' no 1 $NMR_spectrometer_expt . . . . . . . . 1 $HR9151A.011 isotropic . . 1 $sample_conditions_1 . . . 1 $Varian_750 . . . . . . . . . . . . . . . . 19314 1 9 '3D HBHA(CO)NH' no 1 $NMR_spectrometer_expt . . . . . . . . 1 $HR9151A.011 isotropic . . 1 $sample_conditions_1 . . . 1 $Varian_750 . . . . . . . . . . . . . . . . 19314 1 10 '3D HN(CA)CO' no 1 $NMR_spectrometer_expt . . . . . . . . 1 $HR9151A.011 isotropic . . 1 $sample_conditions_1 . . . 1 $Varian_750 . . . . . . . . . . . . . . . . 19314 1 11 '2D 1H-15N HSQC_wide' no 1 $NMR_spectrometer_expt . . . . . . . . 1 $HR9151A.011 isotropic . . 1 $sample_conditions_1 . . . 1 $Varian_750 . . . . . . . . . . . . . . . . 19314 1 12 '3D (H)CCH-COSYali' no 1 $NMR_spectrometer_expt . . . . . . . . 1 $HR9151A.011 isotropic . . 1 $sample_conditions_1 . . . 1 $Varian_750 . . . . . . . . . . . . . . . . 19314 1 13 '3D (H)CCH-COSYaro' no 1 $NMR_spectrometer_expt . . . . . . . . 1 $HR9151A.011 isotropic . . 1 $sample_conditions_1 . . . 1 $Varian_750 . . . . . . . . . . . . . . . . 19314 1 14 '2D 1H-13C HSQC methyl' no 1 $NMR_spectrometer_expt . . . . . . . . 2 $HR9151A.009 isotropic . . 1 $sample_conditions_1 . . . 1 $Varian_750 . . . . . . . . . . . . . . . . 19314 1 stop_ save_ save_NMR_spectrometer_expt _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spectrometer_expt _NMR_spec_expt.Entry_ID 19314 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name . _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $Varian_750 _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_DSS _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode DSS _Chem_shift_reference.Entry_ID 19314 _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 . . . . . . . . . 19314 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 19314 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . . . . . 19314 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_hr9151a.str _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode hr9151a.str _Assigned_chem_shift_list.Entry_ID 19314 _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 $DSS _Assigned_chem_shift_list.Chem_shift_1H_err 0.02 _Assigned_chem_shift_list.Chem_shift_13C_err 0.4 _Assigned_chem_shift_list.Chem_shift_15N_err 0.4 _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' . . . 19314 1 2 '2D 1H-13C CT HSQC aliphatic' . . . 19314 1 3 '3D HNCO' . . . 19314 1 4 '3D CBCA(CO)NH' . . . 19314 1 5 '3D HNCACB' . . . 19314 1 6 '2D 1H-13C CT HSQC aromatic' . . . 19314 1 7 '3D simutaneous 13C-aromatic,13C-aliphatic,15N edited 1H-1H NOESY' . . . 19314 1 8 '3D (H)CCH-TOCSY' . . . 19314 1 9 '3D HBHA(CO)NH' . . . 19314 1 10 '3D HN(CA)CO' . . . 19314 1 11 '2D 1H-15N HSQC_wide' . . . 19314 1 12 '3D (H)CCH-COSYali' . . . 19314 1 13 '3D (H)CCH-COSYaro' . . . 19314 1 14 '2D 1H-13C HSQC methyl' . . . 19314 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 10 10 HIS HA H 1 4.624 0.02 . 1 . . . . 10 HIS HA . 19314 1 2 . 1 1 10 10 HIS HB2 H 1 3.102 0.02 . 1 . . . . 10 HIS HB2 . 19314 1 3 . 1 1 10 10 HIS HB3 H 1 3.102 0.02 . 1 . . . . 10 HIS HB3 . 19314 1 4 . 1 1 10 10 HIS CA C 13 56.220 0.4 . 1 . . . . 10 HIS CA . 19314 1 5 . 1 1 10 10 HIS CB C 13 30.929 0.4 . 1 . . . . 10 HIS CB . 19314 1 6 . 1 1 10 10 HIS N N 15 119.305 0.4 . 1 . . . . 10 HIS N . 19314 1 7 . 1 1 11 11 MET H H 1 8.242 0.02 . 1 . . . . 11 MET H . 19314 1 8 . 1 1 11 11 MET HA H 1 4.720 0.02 . 1 . . . . 11 MET HA . 19314 1 9 . 1 1 11 11 MET HB2 H 1 2.037 0.02 . 2 . . . . 11 MET HB2 . 19314 1 10 . 1 1 11 11 MET HB3 H 1 1.916 0.02 . 2 . . . . 11 MET HB3 . 19314 1 11 . 1 1 11 11 MET HG2 H 1 2.502 0.02 . 2 . . . . 11 MET HG2 . 19314 1 12 . 1 1 11 11 MET HG3 H 1 2.428 0.02 . 2 . . . . 11 MET HG3 . 19314 1 13 . 1 1 11 11 MET HE1 H 1 2.056 0.02 . 1 . . . . 11 MET HE . 19314 1 14 . 1 1 11 11 MET HE2 H 1 2.056 0.02 . 1 . . . . 11 MET HE . 19314 1 15 . 1 1 11 11 MET HE3 H 1 2.056 0.02 . 1 . . . . 11 MET HE . 19314 1 16 . 1 1 11 11 MET CA C 13 53.340 0.4 . 1 . . . . 11 MET CA . 19314 1 17 . 1 1 11 11 MET CB C 13 32.044 0.4 . 1 . . . . 11 MET CB . 19314 1 18 . 1 1 11 11 MET CG C 13 31.785 0.4 . 1 . . . . 11 MET CG . 19314 1 19 . 1 1 11 11 MET CE C 13 16.945 0.4 . 1 . . . . 11 MET CE . 19314 1 20 . 1 1 11 11 MET N N 15 122.753 0.4 . 1 . . . . 11 MET N . 19314 1 21 . 1 1 13 13 LYS HA H 1 4.265 0.02 . 1 . . . . 13 LYS HA . 19314 1 22 . 1 1 13 13 LYS HB2 H 1 1.863 0.02 . 2 . . . . 13 LYS HB2 . 19314 1 23 . 1 1 13 13 LYS HB3 H 1 1.820 0.02 . 2 . . . . 13 LYS HB3 . 19314 1 24 . 1 1 13 13 LYS HG2 H 1 1.490 0.02 . 2 . . . . 13 LYS HG2 . 19314 1 25 . 1 1 13 13 LYS HG3 H 1 1.458 0.02 . 2 . . . . 13 LYS HG3 . 19314 1 26 . 1 1 13 13 LYS HD2 H 1 1.685 0.02 . 1 . . . . 13 LYS HD2 . 19314 1 27 . 1 1 13 13 LYS HD3 H 1 1.685 0.02 . 1 . . . . 13 LYS HD3 . 19314 1 28 . 1 1 13 13 LYS HE2 H 1 2.979 0.02 . 1 . . . . 13 LYS HE2 . 19314 1 29 . 1 1 13 13 LYS HE3 H 1 2.979 0.02 . 1 . . . . 13 LYS HE3 . 19314 1 30 . 1 1 13 13 LYS CA C 13 57.029 0.4 . 1 . . . . 13 LYS CA . 19314 1 31 . 1 1 13 13 LYS CB C 13 32.710 0.4 . 1 . . . . 13 LYS CB . 19314 1 32 . 1 1 13 13 LYS CG C 13 24.741 0.4 . 1 . . . . 13 LYS CG . 19314 1 33 . 1 1 13 13 LYS CD C 13 28.982 0.4 . 1 . . . . 13 LYS CD . 19314 1 34 . 1 1 13 13 LYS CE C 13 41.942 0.4 . 1 . . . . 13 LYS CE . 19314 1 35 . 1 1 14 14 ALA H H 1 8.455 0.02 . 1 . . . . 14 ALA H . 19314 1 36 . 1 1 14 14 ALA HA H 1 4.357 0.02 . 1 . . . . 14 ALA HA . 19314 1 37 . 1 1 14 14 ALA HB1 H 1 1.484 0.02 . 1 . . . . 14 ALA HB . 19314 1 38 . 1 1 14 14 ALA HB2 H 1 1.484 0.02 . 1 . . . . 14 ALA HB . 19314 1 39 . 1 1 14 14 ALA HB3 H 1 1.484 0.02 . 1 . . . . 14 ALA HB . 19314 1 40 . 1 1 14 14 ALA CA C 13 53.641 0.4 . 1 . . . . 14 ALA CA . 19314 1 41 . 1 1 14 14 ALA CB C 13 18.406 0.4 . 1 . . . . 14 ALA CB . 19314 1 42 . 1 1 14 14 ALA N N 15 123.879 0.4 . 1 . . . . 14 ALA N . 19314 1 43 . 1 1 15 15 THR H H 1 8.017 0.02 . 1 . . . . 15 THR H . 19314 1 44 . 1 1 15 15 THR HA H 1 4.193 0.02 . 1 . . . . 15 THR HA . 19314 1 45 . 1 1 15 15 THR HB H 1 4.361 0.02 . 1 . . . . 15 THR HB . 19314 1 46 . 1 1 15 15 THR HG21 H 1 1.245 0.02 . 1 . . . . 15 THR HG2 . 19314 1 47 . 1 1 15 15 THR HG22 H 1 1.245 0.02 . 1 . . . . 15 THR HG2 . 19314 1 48 . 1 1 15 15 THR HG23 H 1 1.245 0.02 . 1 . . . . 15 THR HG2 . 19314 1 49 . 1 1 15 15 THR C C 13 175.172 0.4 . 1 . . . . 15 THR C . 19314 1 50 . 1 1 15 15 THR CA C 13 63.894 0.4 . 1 . . . . 15 THR CA . 19314 1 51 . 1 1 15 15 THR CB C 13 68.904 0.4 . 1 . . . . 15 THR CB . 19314 1 52 . 1 1 15 15 THR CG2 C 13 22.101 0.4 . 1 . . . . 15 THR CG2 . 19314 1 53 . 1 1 15 15 THR N N 15 113.403 0.4 . 1 . . . . 15 THR N . 19314 1 54 . 1 1 16 16 ALA H H 1 8.147 0.02 . 1 . . . . 16 ALA H . 19314 1 55 . 1 1 16 16 ALA HA H 1 4.163 0.02 . 1 . . . . 16 ALA HA . 19314 1 56 . 1 1 16 16 ALA HB1 H 1 1.488 0.02 . 1 . . . . 16 ALA HB . 19314 1 57 . 1 1 16 16 ALA HB2 H 1 1.488 0.02 . 1 . . . . 16 ALA HB . 19314 1 58 . 1 1 16 16 ALA HB3 H 1 1.488 0.02 . 1 . . . . 16 ALA HB . 19314 1 59 . 1 1 16 16 ALA C C 13 180.320 0.4 . 1 . . . . 16 ALA C . 19314 1 60 . 1 1 16 16 ALA CA C 13 54.792 0.4 . 1 . . . . 16 ALA CA . 19314 1 61 . 1 1 16 16 ALA CB C 13 18.161 0.4 . 1 . . . . 16 ALA CB . 19314 1 62 . 1 1 16 16 ALA N N 15 124.884 0.4 . 1 . . . . 16 ALA N . 19314 1 63 . 1 1 17 17 GLN H H 1 8.360 0.02 . 1 . . . . 17 GLN H . 19314 1 64 . 1 1 17 17 GLN HA H 1 4.189 0.02 . 1 . . . . 17 GLN HA . 19314 1 65 . 1 1 17 17 GLN HB2 H 1 2.175 0.02 . 2 . . . . 17 GLN HB2 . 19314 1 66 . 1 1 17 17 GLN HB3 H 1 2.098 0.02 . 2 . . . . 17 GLN HB3 . 19314 1 67 . 1 1 17 17 GLN HG2 H 1 2.522 0.02 . 2 . . . . 17 GLN HG2 . 19314 1 68 . 1 1 17 17 GLN HG3 H 1 2.392 0.02 . 2 . . . . 17 GLN HG3 . 19314 1 69 . 1 1 17 17 GLN HE21 H 1 7.674 0.02 . 2 . . . . 17 GLN HE21 . 19314 1 70 . 1 1 17 17 GLN HE22 H 1 7.005 0.02 . 2 . . . . 17 GLN HE22 . 19314 1 71 . 1 1 17 17 GLN C C 13 177.935 0.4 . 1 . . . . 17 GLN C . 19314 1 72 . 1 1 17 17 GLN CA C 13 58.504 0.4 . 1 . . . . 17 GLN CA . 19314 1 73 . 1 1 17 17 GLN CB C 13 28.428 0.4 . 1 . . . . 17 GLN CB . 19314 1 74 . 1 1 17 17 GLN CG C 13 34.327 0.4 . 1 . . . . 17 GLN CG . 19314 1 75 . 1 1 17 17 GLN N N 15 117.607 0.4 . 1 . . . . 17 GLN N . 19314 1 76 . 1 1 17 17 GLN NE2 N 15 112.573 0.4 . 1 . . . . 17 GLN NE2 . 19314 1 77 . 1 1 18 18 MET H H 1 8.121 0.02 . 1 . . . . 18 MET H . 19314 1 78 . 1 1 18 18 MET HA H 1 4.015 0.02 . 1 . . . . 18 MET HA . 19314 1 79 . 1 1 18 18 MET HB2 H 1 2.210 0.02 . 1 . . . . 18 MET HB2 . 19314 1 80 . 1 1 18 18 MET HB3 H 1 2.210 0.02 . 1 . . . . 18 MET HB3 . 19314 1 81 . 1 1 18 18 MET HG2 H 1 2.645 0.02 . 2 . . . . 18 MET HG2 . 19314 1 82 . 1 1 18 18 MET HG3 H 1 2.265 0.02 . 2 . . . . 18 MET HG3 . 19314 1 83 . 1 1 18 18 MET HE1 H 1 2.110 0.02 . 1 . . . . 18 MET HE . 19314 1 84 . 1 1 18 18 MET HE2 H 1 2.110 0.02 . 1 . . . . 18 MET HE . 19314 1 85 . 1 1 18 18 MET HE3 H 1 2.110 0.02 . 1 . . . . 18 MET HE . 19314 1 86 . 1 1 18 18 MET C C 13 178.313 0.4 . 1 . . . . 18 MET C . 19314 1 87 . 1 1 18 18 MET CA C 13 59.394 0.4 . 1 . . . . 18 MET CA . 19314 1 88 . 1 1 18 18 MET CB C 13 32.814 0.4 . 1 . . . . 18 MET CB . 19314 1 89 . 1 1 18 18 MET CG C 13 30.946 0.4 . 1 . . . . 18 MET CG . 19314 1 90 . 1 1 18 18 MET CE C 13 16.515 0.4 . 1 . . . . 18 MET CE . 19314 1 91 . 1 1 18 18 MET N N 15 120.897 0.4 . 1 . . . . 18 MET N . 19314 1 92 . 1 1 19 19 GLU H H 1 8.526 0.02 . 1 . . . . 19 GLU H . 19314 1 93 . 1 1 19 19 GLU HA H 1 3.806 0.02 . 1 . . . . 19 GLU HA . 19314 1 94 . 1 1 19 19 GLU HB2 H 1 1.932 0.02 . 1 . . . . 19 GLU HB2 . 19314 1 95 . 1 1 19 19 GLU HB3 H 1 1.932 0.02 . 1 . . . . 19 GLU HB3 . 19314 1 96 . 1 1 19 19 GLU HG2 H 1 2.656 0.02 . 2 . . . . 19 GLU HG2 . 19314 1 97 . 1 1 19 19 GLU HG3 H 1 2.222 0.02 . 2 . . . . 19 GLU HG3 . 19314 1 98 . 1 1 19 19 GLU C C 13 178.544 0.4 . 1 . . . . 19 GLU C . 19314 1 99 . 1 1 19 19 GLU CA C 13 60.193 0.4 . 1 . . . . 19 GLU CA . 19314 1 100 . 1 1 19 19 GLU CB C 13 29.073 0.4 . 1 . . . . 19 GLU CB . 19314 1 101 . 1 1 19 19 GLU CG C 13 36.598 0.4 . 1 . . . . 19 GLU CG . 19314 1 102 . 1 1 19 19 GLU N N 15 117.750 0.4 . 1 . . . . 19 GLU N . 19314 1 103 . 1 1 20 20 GLU H H 1 7.976 0.02 . 1 . . . . 20 GLU H . 19314 1 104 . 1 1 20 20 GLU HA H 1 3.970 0.02 . 1 . . . . 20 GLU HA . 19314 1 105 . 1 1 20 20 GLU HB2 H 1 2.174 0.02 . 1 . . . . 20 GLU HB2 . 19314 1 106 . 1 1 20 20 GLU HB3 H 1 2.174 0.02 . 1 . . . . 20 GLU HB3 . 19314 1 107 . 1 1 20 20 GLU HG2 H 1 2.393 0.02 . 2 . . . . 20 GLU HG2 . 19314 1 108 . 1 1 20 20 GLU HG3 H 1 2.280 0.02 . 2 . . . . 20 GLU HG3 . 19314 1 109 . 1 1 20 20 GLU C C 13 178.755 0.4 . 1 . . . . 20 GLU C . 19314 1 110 . 1 1 20 20 GLU CA C 13 59.508 0.4 . 1 . . . . 20 GLU CA . 19314 1 111 . 1 1 20 20 GLU CB C 13 29.253 0.4 . 1 . . . . 20 GLU CB . 19314 1 112 . 1 1 20 20 GLU CG C 13 35.901 0.4 . 1 . . . . 20 GLU CG . 19314 1 113 . 1 1 20 20 GLU N N 15 119.352 0.4 . 1 . . . . 20 GLU N . 19314 1 114 . 1 1 21 21 LYS H H 1 8.038 0.02 . 1 . . . . 21 LYS H . 19314 1 115 . 1 1 21 21 LYS HA H 1 4.222 0.02 . 1 . . . . 21 LYS HA . 19314 1 116 . 1 1 21 21 LYS HB2 H 1 2.120 0.02 . 2 . . . . 21 LYS HB2 . 19314 1 117 . 1 1 21 21 LYS HB3 H 1 1.750 0.02 . 2 . . . . 21 LYS HB3 . 19314 1 118 . 1 1 21 21 LYS HG2 H 1 1.592 0.02 . 1 . . . . 21 LYS HG2 . 19314 1 119 . 1 1 21 21 LYS HG3 H 1 1.592 0.02 . 1 . . . . 21 LYS HG3 . 19314 1 120 . 1 1 21 21 LYS HD2 H 1 1.763 0.02 . 1 . . . . 21 LYS HD2 . 19314 1 121 . 1 1 21 21 LYS HD3 H 1 1.763 0.02 . 1 . . . . 21 LYS HD3 . 19314 1 122 . 1 1 21 21 LYS HE2 H 1 2.978 0.02 . 1 . . . . 21 LYS HE2 . 19314 1 123 . 1 1 21 21 LYS HE3 H 1 2.978 0.02 . 1 . . . . 21 LYS HE3 . 19314 1 124 . 1 1 21 21 LYS C C 13 181.212 0.4 . 1 . . . . 21 LYS C . 19314 1 125 . 1 1 21 21 LYS CA C 13 59.186 0.4 . 1 . . . . 21 LYS CA . 19314 1 126 . 1 1 21 21 LYS CB C 13 33.541 0.4 . 1 . . . . 21 LYS CB . 19314 1 127 . 1 1 21 21 LYS CG C 13 25.619 0.4 . 1 . . . . 21 LYS CG . 19314 1 128 . 1 1 21 21 LYS CD C 13 29.317 0.4 . 1 . . . . 21 LYS CD . 19314 1 129 . 1 1 21 21 LYS CE C 13 42.025 0.4 . 1 . . . . 21 LYS CE . 19314 1 130 . 1 1 21 21 LYS N N 15 117.785 0.4 . 1 . . . . 21 LYS N . 19314 1 131 . 1 1 22 22 LEU H H 1 8.889 0.02 . 1 . . . . 22 LEU H . 19314 1 132 . 1 1 22 22 LEU HA H 1 4.137 0.02 . 1 . . . . 22 LEU HA . 19314 1 133 . 1 1 22 22 LEU HB2 H 1 1.375 0.02 . 1 . . . . 22 LEU HB2 . 19314 1 134 . 1 1 22 22 LEU HB3 H 1 1.375 0.02 . 1 . . . . 22 LEU HB3 . 19314 1 135 . 1 1 22 22 LEU HG H 1 1.832 0.02 . 1 . . . . 22 LEU HG . 19314 1 136 . 1 1 22 22 LEU HD11 H 1 0.889 0.02 . 1 . . . . 22 LEU HD1 . 19314 1 137 . 1 1 22 22 LEU HD12 H 1 0.889 0.02 . 1 . . . . 22 LEU HD1 . 19314 1 138 . 1 1 22 22 LEU HD13 H 1 0.889 0.02 . 1 . . . . 22 LEU HD1 . 19314 1 139 . 1 1 22 22 LEU HD21 H 1 0.807 0.02 . 1 . . . . 22 LEU HD2 . 19314 1 140 . 1 1 22 22 LEU HD22 H 1 0.807 0.02 . 1 . . . . 22 LEU HD2 . 19314 1 141 . 1 1 22 22 LEU HD23 H 1 0.807 0.02 . 1 . . . . 22 LEU HD2 . 19314 1 142 . 1 1 22 22 LEU C C 13 179.292 0.4 . 1 . . . . 22 LEU C . 19314 1 143 . 1 1 22 22 LEU CA C 13 57.978 0.4 . 1 . . . . 22 LEU CA . 19314 1 144 . 1 1 22 22 LEU CB C 13 43.036 0.4 . 1 . . . . 22 LEU CB . 19314 1 145 . 1 1 22 22 LEU CG C 13 26.979 0.4 . 1 . . . . 22 LEU CG . 19314 1 146 . 1 1 22 22 LEU CD1 C 13 26.102 0.4 . 1 . . . . 22 LEU CD1 . 19314 1 147 . 1 1 22 22 LEU CD2 C 13 23.070 0.4 . 1 . . . . 22 LEU CD2 . 19314 1 148 . 1 1 22 22 LEU N N 15 121.972 0.4 . 1 . . . . 22 LEU N . 19314 1 149 . 1 1 23 23 ARG H H 1 8.649 0.02 . 1 . . . . 23 ARG H . 19314 1 150 . 1 1 23 23 ARG HA H 1 3.948 0.02 . 1 . . . . 23 ARG HA . 19314 1 151 . 1 1 23 23 ARG HB2 H 1 2.019 0.02 . 1 . . . . 23 ARG HB2 . 19314 1 152 . 1 1 23 23 ARG HB3 H 1 2.019 0.02 . 1 . . . . 23 ARG HB3 . 19314 1 153 . 1 1 23 23 ARG HG2 H 1 1.895 0.02 . 1 . . . . 23 ARG HG2 . 19314 1 154 . 1 1 23 23 ARG HG3 H 1 1.895 0.02 . 1 . . . . 23 ARG HG3 . 19314 1 155 . 1 1 23 23 ARG HD2 H 1 3.209 0.02 . 1 . . . . 23 ARG HD2 . 19314 1 156 . 1 1 23 23 ARG HD3 H 1 3.209 0.02 . 1 . . . . 23 ARG HD3 . 19314 1 157 . 1 1 23 23 ARG C C 13 178.821 0.4 . 1 . . . . 23 ARG C . 19314 1 158 . 1 1 23 23 ARG CA C 13 60.030 0.4 . 1 . . . . 23 ARG CA . 19314 1 159 . 1 1 23 23 ARG CB C 13 29.696 0.4 . 1 . . . . 23 ARG CB . 19314 1 160 . 1 1 23 23 ARG CG C 13 28.193 0.4 . 1 . . . . 23 ARG CG . 19314 1 161 . 1 1 23 23 ARG CD C 13 43.208 0.4 . 1 . . . . 23 ARG CD . 19314 1 162 . 1 1 23 23 ARG N N 15 122.828 0.4 . 1 . . . . 23 ARG N . 19314 1 163 . 1 1 24 24 ASP H H 1 8.322 0.02 . 1 . . . . 24 ASP H . 19314 1 164 . 1 1 24 24 ASP HA H 1 4.379 0.02 . 1 . . . . 24 ASP HA . 19314 1 165 . 1 1 24 24 ASP HB2 H 1 2.724 0.02 . 2 . . . . 24 ASP HB2 . 19314 1 166 . 1 1 24 24 ASP HB3 H 1 2.829 0.02 . 2 . . . . 24 ASP HB3 . 19314 1 167 . 1 1 24 24 ASP C C 13 178.157 0.4 . 1 . . . . 24 ASP C . 19314 1 168 . 1 1 24 24 ASP CA C 13 57.301 0.4 . 1 . . . . 24 ASP CA . 19314 1 169 . 1 1 24 24 ASP CB C 13 40.267 0.4 . 1 . . . . 24 ASP CB . 19314 1 170 . 1 1 24 24 ASP N N 15 119.701 0.4 . 1 . . . . 24 ASP N . 19314 1 171 . 1 1 25 25 PHE H H 1 8.401 0.02 . 1 . . . . 25 PHE H . 19314 1 172 . 1 1 25 25 PHE HA H 1 4.323 0.02 . 1 . . . . 25 PHE HA . 19314 1 173 . 1 1 25 25 PHE HB2 H 1 3.456 0.02 . 2 . . . . 25 PHE HB2 . 19314 1 174 . 1 1 25 25 PHE HB3 H 1 3.344 0.02 . 2 . . . . 25 PHE HB3 . 19314 1 175 . 1 1 25 25 PHE HD1 H 1 7.253 0.02 . 1 . . . . 25 PHE HD1 . 19314 1 176 . 1 1 25 25 PHE HD2 H 1 7.253 0.02 . 1 . . . . 25 PHE HD2 . 19314 1 177 . 1 1 25 25 PHE HE1 H 1 7.124 0.02 . 1 . . . . 25 PHE HE1 . 19314 1 178 . 1 1 25 25 PHE HE2 H 1 7.124 0.02 . 1 . . . . 25 PHE HE2 . 19314 1 179 . 1 1 25 25 PHE HZ H 1 7.212 0.02 . 1 . . . . 25 PHE HZ . 19314 1 180 . 1 1 25 25 PHE C C 13 176.430 0.4 . 1 . . . . 25 PHE C . 19314 1 181 . 1 1 25 25 PHE CA C 13 61.304 0.4 . 1 . . . . 25 PHE CA . 19314 1 182 . 1 1 25 25 PHE CB C 13 40.141 0.4 . 1 . . . . 25 PHE CB . 19314 1 183 . 1 1 25 25 PHE CD1 C 13 131.476 0.4 . 1 . . . . 25 PHE CD1 . 19314 1 184 . 1 1 25 25 PHE CD2 C 13 131.476 0.4 . 1 . . . . 25 PHE CD2 . 19314 1 185 . 1 1 25 25 PHE CE1 C 13 132.340 0.4 . 1 . . . . 25 PHE CE1 . 19314 1 186 . 1 1 25 25 PHE CE2 C 13 132.340 0.4 . 1 . . . . 25 PHE CE2 . 19314 1 187 . 1 1 25 25 PHE CZ C 13 130.749 0.4 . 1 . . . . 25 PHE CZ . 19314 1 188 . 1 1 25 25 PHE N N 15 122.005 0.4 . 1 . . . . 25 PHE N . 19314 1 189 . 1 1 26 26 THR H H 1 8.478 0.02 . 1 . . . . 26 THR H . 19314 1 190 . 1 1 26 26 THR HA H 1 3.850 0.02 . 1 . . . . 26 THR HA . 19314 1 191 . 1 1 26 26 THR HB H 1 4.245 0.02 . 1 . . . . 26 THR HB . 19314 1 192 . 1 1 26 26 THR HG1 H 1 4.758 0.02 . 1 . . . . 26 THR HG1 . 19314 1 193 . 1 1 26 26 THR HG21 H 1 1.472 0.02 . 1 . . . . 26 THR HG2 . 19314 1 194 . 1 1 26 26 THR HG22 H 1 1.472 0.02 . 1 . . . . 26 THR HG2 . 19314 1 195 . 1 1 26 26 THR HG23 H 1 1.472 0.02 . 1 . . . . 26 THR HG2 . 19314 1 196 . 1 1 26 26 THR C C 13 175.828 0.4 . 1 . . . . 26 THR C . 19314 1 197 . 1 1 26 26 THR CA C 13 65.624 0.4 . 1 . . . . 26 THR CA . 19314 1 198 . 1 1 26 26 THR CB C 13 68.479 0.4 . 1 . . . . 26 THR CB . 19314 1 199 . 1 1 26 26 THR CG2 C 13 23.453 0.4 . 1 . . . . 26 THR CG2 . 19314 1 200 . 1 1 26 26 THR N N 15 109.582 0.4 . 1 . . . . 26 THR N . 19314 1 201 . 1 1 27 27 ARG H H 1 7.765 0.02 . 1 . . . . 27 ARG H . 19314 1 202 . 1 1 27 27 ARG HA H 1 4.130 0.02 . 1 . . . . 27 ARG HA . 19314 1 203 . 1 1 27 27 ARG HB2 H 1 1.902 0.02 . 1 . . . . 27 ARG HB2 . 19314 1 204 . 1 1 27 27 ARG HB3 H 1 1.902 0.02 . 1 . . . . 27 ARG HB3 . 19314 1 205 . 1 1 27 27 ARG HG2 H 1 1.741 0.02 . 2 . . . . 27 ARG HG2 . 19314 1 206 . 1 1 27 27 ARG HG3 H 1 1.606 0.02 . 2 . . . . 27 ARG HG3 . 19314 1 207 . 1 1 27 27 ARG HD2 H 1 3.213 0.02 . 1 . . . . 27 ARG HD2 . 19314 1 208 . 1 1 27 27 ARG HD3 H 1 3.213 0.02 . 1 . . . . 27 ARG HD3 . 19314 1 209 . 1 1 27 27 ARG C C 13 178.433 0.4 . 1 . . . . 27 ARG C . 19314 1 210 . 1 1 27 27 ARG CA C 13 58.214 0.4 . 1 . . . . 27 ARG CA . 19314 1 211 . 1 1 27 27 ARG CB C 13 30.113 0.4 . 1 . . . . 27 ARG CB . 19314 1 212 . 1 1 27 27 ARG CG C 13 27.022 0.4 . 1 . . . . 27 ARG CG . 19314 1 213 . 1 1 27 27 ARG CD C 13 43.105 0.4 . 1 . . . . 27 ARG CD . 19314 1 214 . 1 1 27 27 ARG N N 15 119.629 0.4 . 1 . . . . 27 ARG N . 19314 1 215 . 1 1 28 28 ALA H H 1 7.819 0.02 . 1 . . . . 28 ALA H . 19314 1 216 . 1 1 28 28 ALA HA H 1 3.865 0.02 . 1 . . . . 28 ALA HA . 19314 1 217 . 1 1 28 28 ALA HB1 H 1 0.651 0.02 . 1 . . . . 28 ALA HB . 19314 1 218 . 1 1 28 28 ALA HB2 H 1 0.651 0.02 . 1 . . . . 28 ALA HB . 19314 1 219 . 1 1 28 28 ALA HB3 H 1 0.651 0.02 . 1 . . . . 28 ALA HB . 19314 1 220 . 1 1 28 28 ALA C C 13 179.416 0.4 . 1 . . . . 28 ALA C . 19314 1 221 . 1 1 28 28 ALA CA C 13 54.036 0.4 . 1 . . . . 28 ALA CA . 19314 1 222 . 1 1 28 28 ALA CB C 13 17.734 0.4 . 1 . . . . 28 ALA CB . 19314 1 223 . 1 1 28 28 ALA N N 15 119.042 0.4 . 1 . . . . 28 ALA N . 19314 1 224 . 1 1 29 29 TYR H H 1 7.191 0.02 . 1 . . . . 29 TYR H . 19314 1 225 . 1 1 29 29 TYR HA H 1 4.117 0.02 . 1 . . . . 29 TYR HA . 19314 1 226 . 1 1 29 29 TYR HB2 H 1 3.135 0.02 . 1 . . . . 29 TYR HB2 . 19314 1 227 . 1 1 29 29 TYR HB3 H 1 3.135 0.02 . 1 . . . . 29 TYR HB3 . 19314 1 228 . 1 1 29 29 TYR HD1 H 1 6.551 0.02 . 1 . . . . 29 TYR HD1 . 19314 1 229 . 1 1 29 29 TYR HD2 H 1 6.551 0.02 . 1 . . . . 29 TYR HD2 . 19314 1 230 . 1 1 29 29 TYR HE1 H 1 6.698 0.02 . 1 . . . . 29 TYR HE1 . 19314 1 231 . 1 1 29 29 TYR HE2 H 1 6.698 0.02 . 1 . . . . 29 TYR HE2 . 19314 1 232 . 1 1 29 29 TYR C C 13 174.622 0.4 . 1 . . . . 29 TYR C . 19314 1 233 . 1 1 29 29 TYR CA C 13 56.311 0.4 . 1 . . . . 29 TYR CA . 19314 1 234 . 1 1 29 29 TYR CB C 13 39.212 0.4 . 1 . . . . 29 TYR CB . 19314 1 235 . 1 1 29 29 TYR CD1 C 13 133.590 0.4 . 1 . . . . 29 TYR CD1 . 19314 1 236 . 1 1 29 29 TYR CD2 C 13 133.590 0.4 . 1 . . . . 29 TYR CD2 . 19314 1 237 . 1 1 29 29 TYR CE1 C 13 117.049 0.4 . 1 . . . . 29 TYR CE1 . 19314 1 238 . 1 1 29 29 TYR CE2 C 13 117.049 0.4 . 1 . . . . 29 TYR CE2 . 19314 1 239 . 1 1 29 29 TYR N N 15 110.392 0.4 . 1 . . . . 29 TYR N . 19314 1 240 . 1 1 30 30 GLU H H 1 7.487 0.02 . 1 . . . . 30 GLU H . 19314 1 241 . 1 1 30 30 GLU HA H 1 4.357 0.02 . 1 . . . . 30 GLU HA . 19314 1 242 . 1 1 30 30 GLU HB2 H 1 2.281 0.02 . 1 . . . . 30 GLU HB2 . 19314 1 243 . 1 1 30 30 GLU HB3 H 1 2.281 0.02 . 1 . . . . 30 GLU HB3 . 19314 1 244 . 1 1 30 30 GLU HG2 H 1 2.516 0.02 . 2 . . . . 30 GLU HG2 . 19314 1 245 . 1 1 30 30 GLU HG3 H 1 2.135 0.02 . 2 . . . . 30 GLU HG3 . 19314 1 246 . 1 1 30 30 GLU CA C 13 54.973 0.4 . 1 . . . . 30 GLU CA . 19314 1 247 . 1 1 30 30 GLU CB C 13 27.404 0.4 . 1 . . . . 30 GLU CB . 19314 1 248 . 1 1 30 30 GLU CG C 13 34.661 0.4 . 1 . . . . 30 GLU CG . 19314 1 249 . 1 1 30 30 GLU N N 15 120.854 0.4 . 1 . . . . 30 GLU N . 19314 1 250 . 1 1 31 31 PRO HA H 1 4.390 0.02 . 1 . . . . 31 PRO HA . 19314 1 251 . 1 1 31 31 PRO HB2 H 1 2.287 0.02 . 2 . . . . 31 PRO HB2 . 19314 1 252 . 1 1 31 31 PRO HB3 H 1 1.879 0.02 . 2 . . . . 31 PRO HB3 . 19314 1 253 . 1 1 31 31 PRO HG2 H 1 2.029 0.02 . 1 . . . . 31 PRO HG2 . 19314 1 254 . 1 1 31 31 PRO HG3 H 1 2.029 0.02 . 1 . . . . 31 PRO HG3 . 19314 1 255 . 1 1 31 31 PRO HD2 H 1 3.699 0.02 . 2 . . . . 31 PRO HD2 . 19314 1 256 . 1 1 31 31 PRO HD3 H 1 3.414 0.02 . 2 . . . . 31 PRO HD3 . 19314 1 257 . 1 1 31 31 PRO CA C 13 63.515 0.4 . 1 . . . . 31 PRO CA . 19314 1 258 . 1 1 31 31 PRO CB C 13 31.905 0.4 . 1 . . . . 31 PRO CB . 19314 1 259 . 1 1 31 31 PRO CG C 13 27.362 0.4 . 1 . . . . 31 PRO CG . 19314 1 260 . 1 1 31 31 PRO CD C 13 50.275 0.4 . 1 . . . . 31 PRO CD . 19314 1 261 . 1 1 32 32 ASP H H 1 8.776 0.02 . 1 . . . . 32 ASP H . 19314 1 262 . 1 1 32 32 ASP HA H 1 4.579 0.02 . 1 . . . . 32 ASP HA . 19314 1 263 . 1 1 32 32 ASP HB2 H 1 2.759 0.02 . 2 . . . . 32 ASP HB2 . 19314 1 264 . 1 1 32 32 ASP HB3 H 1 2.651 0.02 . 2 . . . . 32 ASP HB3 . 19314 1 265 . 1 1 32 32 ASP C C 13 177.288 0.4 . 1 . . . . 32 ASP C . 19314 1 266 . 1 1 32 32 ASP CA C 13 55.743 0.4 . 1 . . . . 32 ASP CA . 19314 1 267 . 1 1 32 32 ASP CB C 13 40.510 0.4 . 1 . . . . 32 ASP CB . 19314 1 268 . 1 1 32 32 ASP N N 15 115.549 0.4 . 1 . . . . 32 ASP N . 19314 1 269 . 1 1 33 33 SER H H 1 8.450 0.02 . 1 . . . . 33 SER H . 19314 1 270 . 1 1 33 33 SER HA H 1 4.520 0.02 . 1 . . . . 33 SER HA . 19314 1 271 . 1 1 33 33 SER HB2 H 1 3.976 0.02 . 2 . . . . 33 SER HB2 . 19314 1 272 . 1 1 33 33 SER HB3 H 1 3.857 0.02 . 2 . . . . 33 SER HB3 . 19314 1 273 . 1 1 33 33 SER C C 13 173.798 0.4 . 1 . . . . 33 SER C . 19314 1 274 . 1 1 33 33 SER CA C 13 59.163 0.4 . 1 . . . . 33 SER CA . 19314 1 275 . 1 1 33 33 SER CB C 13 64.521 0.4 . 1 . . . . 33 SER CB . 19314 1 276 . 1 1 33 33 SER N N 15 115.211 0.4 . 1 . . . . 33 SER N . 19314 1 277 . 1 1 34 34 VAL H H 1 7.405 0.02 . 1 . . . . 34 VAL H . 19314 1 278 . 1 1 34 34 VAL HA H 1 4.536 0.02 . 1 . . . . 34 VAL HA . 19314 1 279 . 1 1 34 34 VAL HB H 1 2.179 0.02 . 1 . . . . 34 VAL HB . 19314 1 280 . 1 1 34 34 VAL HG11 H 1 1.027 0.02 . 1 . . . . 34 VAL HG1 . 19314 1 281 . 1 1 34 34 VAL HG12 H 1 1.027 0.02 . 1 . . . . 34 VAL HG1 . 19314 1 282 . 1 1 34 34 VAL HG13 H 1 1.027 0.02 . 1 . . . . 34 VAL HG1 . 19314 1 283 . 1 1 34 34 VAL HG21 H 1 0.914 0.02 . 1 . . . . 34 VAL HG2 . 19314 1 284 . 1 1 34 34 VAL HG22 H 1 0.914 0.02 . 1 . . . . 34 VAL HG2 . 19314 1 285 . 1 1 34 34 VAL HG23 H 1 0.914 0.02 . 1 . . . . 34 VAL HG2 . 19314 1 286 . 1 1 34 34 VAL C C 13 174.965 0.4 . 1 . . . . 34 VAL C . 19314 1 287 . 1 1 34 34 VAL CA C 13 59.457 0.4 . 1 . . . . 34 VAL CA . 19314 1 288 . 1 1 34 34 VAL CB C 13 34.614 0.4 . 1 . . . . 34 VAL CB . 19314 1 289 . 1 1 34 34 VAL CG1 C 13 22.297 0.4 . 1 . . . . 34 VAL CG1 . 19314 1 290 . 1 1 34 34 VAL CG2 C 13 19.631 0.4 . 1 . . . . 34 VAL CG2 . 19314 1 291 . 1 1 34 34 VAL N N 15 115.417 0.4 . 1 . . . . 34 VAL N . 19314 1 292 . 1 1 35 35 LEU H H 1 7.959 0.02 . 1 . . . . 35 LEU H . 19314 1 293 . 1 1 35 35 LEU HA H 1 4.439 0.02 . 1 . . . . 35 LEU HA . 19314 1 294 . 1 1 35 35 LEU HB2 H 1 1.467 0.02 . 1 . . . . 35 LEU HB2 . 19314 1 295 . 1 1 35 35 LEU HB3 H 1 1.467 0.02 . 1 . . . . 35 LEU HB3 . 19314 1 296 . 1 1 35 35 LEU HG H 1 1.651 0.02 . 1 . . . . 35 LEU HG . 19314 1 297 . 1 1 35 35 LEU HD11 H 1 0.904 0.02 . 1 . . . . 35 LEU HD1 . 19314 1 298 . 1 1 35 35 LEU HD12 H 1 0.904 0.02 . 1 . . . . 35 LEU HD1 . 19314 1 299 . 1 1 35 35 LEU HD13 H 1 0.904 0.02 . 1 . . . . 35 LEU HD1 . 19314 1 300 . 1 1 35 35 LEU HD21 H 1 0.870 0.02 . 1 . . . . 35 LEU HD2 . 19314 1 301 . 1 1 35 35 LEU HD22 H 1 0.870 0.02 . 1 . . . . 35 LEU HD2 . 19314 1 302 . 1 1 35 35 LEU HD23 H 1 0.870 0.02 . 1 . . . . 35 LEU HD2 . 19314 1 303 . 1 1 35 35 LEU CA C 13 53.381 0.4 . 1 . . . . 35 LEU CA . 19314 1 304 . 1 1 35 35 LEU CB C 13 40.941 0.4 . 1 . . . . 35 LEU CB . 19314 1 305 . 1 1 35 35 LEU CG C 13 26.615 0.4 . 1 . . . . 35 LEU CG . 19314 1 306 . 1 1 35 35 LEU CD1 C 13 25.067 0.4 . 1 . . . . 35 LEU CD1 . 19314 1 307 . 1 1 35 35 LEU CD2 C 13 23.446 0.4 . 1 . . . . 35 LEU CD2 . 19314 1 308 . 1 1 35 35 LEU N N 15 123.375 0.4 . 1 . . . . 35 LEU N . 19314 1 309 . 1 1 36 36 PRO HA H 1 4.488 0.02 . 1 . . . . 36 PRO HA . 19314 1 310 . 1 1 36 36 PRO HB2 H 1 2.294 0.02 . 2 . . . . 36 PRO HB2 . 19314 1 311 . 1 1 36 36 PRO HB3 H 1 1.837 0.02 . 2 . . . . 36 PRO HB3 . 19314 1 312 . 1 1 36 36 PRO HG2 H 1 2.029 0.02 . 1 . . . . 36 PRO HG2 . 19314 1 313 . 1 1 36 36 PRO HG3 H 1 2.029 0.02 . 1 . . . . 36 PRO HG3 . 19314 1 314 . 1 1 36 36 PRO HD2 H 1 3.821 0.02 . 2 . . . . 36 PRO HD2 . 19314 1 315 . 1 1 36 36 PRO HD3 H 1 3.574 0.02 . 2 . . . . 36 PRO HD3 . 19314 1 316 . 1 1 36 36 PRO C C 13 177.096 0.4 . 1 . . . . 36 PRO C . 19314 1 317 . 1 1 36 36 PRO CA C 13 62.625 0.4 . 1 . . . . 36 PRO CA . 19314 1 318 . 1 1 36 36 PRO CB C 13 31.972 0.4 . 1 . . . . 36 PRO CB . 19314 1 319 . 1 1 36 36 PRO CG C 13 27.290 0.4 . 1 . . . . 36 PRO CG . 19314 1 320 . 1 1 36 36 PRO CD C 13 50.295 0.4 . 1 . . . . 36 PRO CD . 19314 1 321 . 1 1 37 37 LEU H H 1 8.445 0.02 . 1 . . . . 37 LEU H . 19314 1 322 . 1 1 37 37 LEU HA H 1 4.271 0.02 . 1 . . . . 37 LEU HA . 19314 1 323 . 1 1 37 37 LEU HB2 H 1 1.549 0.02 . 1 . . . . 37 LEU HB2 . 19314 1 324 . 1 1 37 37 LEU HB3 H 1 1.549 0.02 . 1 . . . . 37 LEU HB3 . 19314 1 325 . 1 1 37 37 LEU HG H 1 1.808 0.02 . 1 . . . . 37 LEU HG . 19314 1 326 . 1 1 37 37 LEU HD11 H 1 0.890 0.02 . 1 . . . . 37 LEU HD1 . 19314 1 327 . 1 1 37 37 LEU HD12 H 1 0.890 0.02 . 1 . . . . 37 LEU HD1 . 19314 1 328 . 1 1 37 37 LEU HD13 H 1 0.890 0.02 . 1 . . . . 37 LEU HD1 . 19314 1 329 . 1 1 37 37 LEU HD21 H 1 0.718 0.02 . 1 . . . . 37 LEU HD2 . 19314 1 330 . 1 1 37 37 LEU HD22 H 1 0.718 0.02 . 1 . . . . 37 LEU HD2 . 19314 1 331 . 1 1 37 37 LEU HD23 H 1 0.718 0.02 . 1 . . . . 37 LEU HD2 . 19314 1 332 . 1 1 37 37 LEU C C 13 179.278 0.4 . 1 . . . . 37 LEU C . 19314 1 333 . 1 1 37 37 LEU CA C 13 54.601 0.4 . 1 . . . . 37 LEU CA . 19314 1 334 . 1 1 37 37 LEU CB C 13 41.009 0.4 . 1 . . . . 37 LEU CB . 19314 1 335 . 1 1 37 37 LEU CG C 13 27.520 0.4 . 1 . . . . 37 LEU CG . 19314 1 336 . 1 1 37 37 LEU CD1 C 13 26.198 0.4 . 1 . . . . 37 LEU CD1 . 19314 1 337 . 1 1 37 37 LEU CD2 C 13 23.286 0.4 . 1 . . . . 37 LEU CD2 . 19314 1 338 . 1 1 37 37 LEU N N 15 123.795 0.4 . 1 . . . . 37 LEU N . 19314 1 339 . 1 1 38 38 ALA H H 1 8.063 0.02 . 1 . . . . 38 ALA H . 19314 1 340 . 1 1 38 38 ALA N N 15 124.879 0.4 . 1 . . . . 38 ALA N . 19314 1 341 . 1 1 40 40 GLY H H 1 8.501 0.02 . 1 . . . . 40 GLY H . 19314 1 342 . 1 1 40 40 GLY HA2 H 1 3.939 0.02 . 1 . . . . 40 GLY HA2 . 19314 1 343 . 1 1 40 40 GLY HA3 H 1 3.939 0.02 . 1 . . . . 40 GLY HA3 . 19314 1 344 . 1 1 40 40 GLY C C 13 177.071 0.4 . 1 . . . . 40 GLY C . 19314 1 345 . 1 1 40 40 GLY CA C 13 47.194 0.4 . 1 . . . . 40 GLY CA . 19314 1 346 . 1 1 40 40 GLY N N 15 109.692 0.4 . 1 . . . . 40 GLY N . 19314 1 347 . 1 1 41 41 VAL H H 1 7.972 0.02 . 1 . . . . 41 VAL H . 19314 1 348 . 1 1 41 41 VAL HA H 1 3.953 0.02 . 1 . . . . 41 VAL HA . 19314 1 349 . 1 1 41 41 VAL HB H 1 2.063 0.02 . 1 . . . . 41 VAL HB . 19314 1 350 . 1 1 41 41 VAL HG11 H 1 1.001 0.02 . 1 . . . . 41 VAL HG1 . 19314 1 351 . 1 1 41 41 VAL HG12 H 1 1.001 0.02 . 1 . . . . 41 VAL HG1 . 19314 1 352 . 1 1 41 41 VAL HG13 H 1 1.001 0.02 . 1 . . . . 41 VAL HG1 . 19314 1 353 . 1 1 41 41 VAL HG21 H 1 1.030 0.02 . 1 . . . . 41 VAL HG2 . 19314 1 354 . 1 1 41 41 VAL HG22 H 1 1.030 0.02 . 1 . . . . 41 VAL HG2 . 19314 1 355 . 1 1 41 41 VAL HG23 H 1 1.030 0.02 . 1 . . . . 41 VAL HG2 . 19314 1 356 . 1 1 41 41 VAL C C 13 178.432 0.4 . 1 . . . . 41 VAL C . 19314 1 357 . 1 1 41 41 VAL CA C 13 66.040 0.4 . 1 . . . . 41 VAL CA . 19314 1 358 . 1 1 41 41 VAL CB C 13 31.680 0.4 . 1 . . . . 41 VAL CB . 19314 1 359 . 1 1 41 41 VAL CG1 C 13 20.777 0.4 . 1 . . . . 41 VAL CG1 . 19314 1 360 . 1 1 41 41 VAL CG2 C 13 22.020 0.4 . 1 . . . . 41 VAL CG2 . 19314 1 361 . 1 1 41 41 VAL N N 15 123.473 0.4 . 1 . . . . 41 VAL N . 19314 1 362 . 1 1 42 42 LEU H H 1 8.449 0.02 . 1 . . . . 42 LEU H . 19314 1 363 . 1 1 42 42 LEU HA H 1 4.145 0.02 . 1 . . . . 42 LEU HA . 19314 1 364 . 1 1 42 42 LEU HB2 H 1 1.973 0.02 . 2 . . . . 42 LEU HB2 . 19314 1 365 . 1 1 42 42 LEU HB3 H 1 1.481 0.02 . 2 . . . . 42 LEU HB3 . 19314 1 366 . 1 1 42 42 LEU HG H 1 1.959 0.02 . 1 . . . . 42 LEU HG . 19314 1 367 . 1 1 42 42 LEU HD11 H 1 1.102 0.02 . 1 . . . . 42 LEU HD1 . 19314 1 368 . 1 1 42 42 LEU HD12 H 1 1.102 0.02 . 1 . . . . 42 LEU HD1 . 19314 1 369 . 1 1 42 42 LEU HD13 H 1 1.102 0.02 . 1 . . . . 42 LEU HD1 . 19314 1 370 . 1 1 42 42 LEU HD21 H 1 0.977 0.02 . 1 . . . . 42 LEU HD2 . 19314 1 371 . 1 1 42 42 LEU HD22 H 1 0.977 0.02 . 1 . . . . 42 LEU HD2 . 19314 1 372 . 1 1 42 42 LEU HD23 H 1 0.977 0.02 . 1 . . . . 42 LEU HD2 . 19314 1 373 . 1 1 42 42 LEU C C 13 178.883 0.4 . 1 . . . . 42 LEU C . 19314 1 374 . 1 1 42 42 LEU CA C 13 57.749 0.4 . 1 . . . . 42 LEU CA . 19314 1 375 . 1 1 42 42 LEU CB C 13 40.871 0.4 . 1 . . . . 42 LEU CB . 19314 1 376 . 1 1 42 42 LEU CG C 13 26.593 0.4 . 1 . . . . 42 LEU CG . 19314 1 377 . 1 1 42 42 LEU CD1 C 13 27.879 0.4 . 1 . . . . 42 LEU CD1 . 19314 1 378 . 1 1 42 42 LEU CD2 C 13 22.741 0.4 . 1 . . . . 42 LEU CD2 . 19314 1 379 . 1 1 42 42 LEU N N 15 119.328 0.4 . 1 . . . . 42 LEU N . 19314 1 380 . 1 1 43 43 SER H H 1 8.921 0.02 . 1 . . . . 43 SER H . 19314 1 381 . 1 1 43 43 SER HA H 1 4.402 0.02 . 1 . . . . 43 SER HA . 19314 1 382 . 1 1 43 43 SER HB2 H 1 3.895 0.02 . 2 . . . . 43 SER HB2 . 19314 1 383 . 1 1 43 43 SER HB3 H 1 4.078 0.02 . 2 . . . . 43 SER HB3 . 19314 1 384 . 1 1 43 43 SER C C 13 177.162 0.4 . 1 . . . . 43 SER C . 19314 1 385 . 1 1 43 43 SER CA C 13 61.507 0.4 . 1 . . . . 43 SER CA . 19314 1 386 . 1 1 43 43 SER CB C 13 62.801 0.4 . 1 . . . . 43 SER CB . 19314 1 387 . 1 1 43 43 SER N N 15 112.921 0.4 . 1 . . . . 43 SER N . 19314 1 388 . 1 1 44 44 PHE H H 1 7.841 0.02 . 1 . . . . 44 PHE H . 19314 1 389 . 1 1 44 44 PHE HA H 1 4.494 0.02 . 1 . . . . 44 PHE HA . 19314 1 390 . 1 1 44 44 PHE HB2 H 1 3.530 0.02 . 2 . . . . 44 PHE HB2 . 19314 1 391 . 1 1 44 44 PHE HB3 H 1 3.370 0.02 . 2 . . . . 44 PHE HB3 . 19314 1 392 . 1 1 44 44 PHE HD1 H 1 7.319 0.02 . 1 . . . . 44 PHE HD1 . 19314 1 393 . 1 1 44 44 PHE HD2 H 1 7.319 0.02 . 1 . . . . 44 PHE HD2 . 19314 1 394 . 1 1 44 44 PHE C C 13 177.955 0.4 . 1 . . . . 44 PHE C . 19314 1 395 . 1 1 44 44 PHE CA C 13 60.899 0.4 . 1 . . . . 44 PHE CA . 19314 1 396 . 1 1 44 44 PHE CB C 13 38.482 0.4 . 1 . . . . 44 PHE CB . 19314 1 397 . 1 1 44 44 PHE CD1 C 13 131.775 0.4 . 1 . . . . 44 PHE CD1 . 19314 1 398 . 1 1 44 44 PHE CD2 C 13 131.775 0.4 . 1 . . . . 44 PHE CD2 . 19314 1 399 . 1 1 44 44 PHE N N 15 122.641 0.4 . 1 . . . . 44 PHE N . 19314 1 400 . 1 1 45 45 ILE H H 1 8.674 0.02 . 1 . . . . 45 ILE H . 19314 1 401 . 1 1 45 45 ILE HA H 1 3.525 0.02 . 1 . . . . 45 ILE HA . 19314 1 402 . 1 1 45 45 ILE HB H 1 2.001 0.02 . 1 . . . . 45 ILE HB . 19314 1 403 . 1 1 45 45 ILE HG12 H 1 2.233 0.02 . 2 . . . . 45 ILE HG12 . 19314 1 404 . 1 1 45 45 ILE HG13 H 1 1.198 0.02 . 2 . . . . 45 ILE HG13 . 19314 1 405 . 1 1 45 45 ILE HG21 H 1 0.892 0.02 . 1 . . . . 45 ILE HG2 . 19314 1 406 . 1 1 45 45 ILE HG22 H 1 0.892 0.02 . 1 . . . . 45 ILE HG2 . 19314 1 407 . 1 1 45 45 ILE HG23 H 1 0.892 0.02 . 1 . . . . 45 ILE HG2 . 19314 1 408 . 1 1 45 45 ILE HD11 H 1 0.900 0.02 . 1 . . . . 45 ILE HD1 . 19314 1 409 . 1 1 45 45 ILE HD12 H 1 0.900 0.02 . 1 . . . . 45 ILE HD1 . 19314 1 410 . 1 1 45 45 ILE HD13 H 1 0.900 0.02 . 1 . . . . 45 ILE HD1 . 19314 1 411 . 1 1 45 45 ILE C C 13 177.166 0.4 . 1 . . . . 45 ILE C . 19314 1 412 . 1 1 45 45 ILE CA C 13 66.465 0.4 . 1 . . . . 45 ILE CA . 19314 1 413 . 1 1 45 45 ILE CB C 13 38.558 0.4 . 1 . . . . 45 ILE CB . 19314 1 414 . 1 1 45 45 ILE CG1 C 13 29.015 0.4 . 1 . . . . 45 ILE CG1 . 19314 1 415 . 1 1 45 45 ILE CG2 C 13 17.822 0.4 . 1 . . . . 45 ILE CG2 . 19314 1 416 . 1 1 45 45 ILE CD1 C 13 14.612 0.4 . 1 . . . . 45 ILE CD1 . 19314 1 417 . 1 1 45 45 ILE N N 15 121.438 0.4 . 1 . . . . 45 ILE N . 19314 1 418 . 1 1 46 46 HIS H H 1 8.923 0.02 . 1 . . . . 46 HIS H . 19314 1 419 . 1 1 46 46 HIS HA H 1 4.268 0.02 . 1 . . . . 46 HIS HA . 19314 1 420 . 1 1 46 46 HIS HB2 H 1 3.240 0.02 . 2 . . . . 46 HIS HB2 . 19314 1 421 . 1 1 46 46 HIS HB3 H 1 3.928 0.02 . 2 . . . . 46 HIS HB3 . 19314 1 422 . 1 1 46 46 HIS HE1 H 1 7.598 0.02 . 1 . . . . 46 HIS HE1 . 19314 1 423 . 1 1 46 46 HIS C C 13 176.820 0.4 . 1 . . . . 46 HIS C . 19314 1 424 . 1 1 46 46 HIS CA C 13 58.449 0.4 . 1 . . . . 46 HIS CA . 19314 1 425 . 1 1 46 46 HIS CB C 13 32.810 0.4 . 1 . . . . 46 HIS CB . 19314 1 426 . 1 1 46 46 HIS CE1 C 13 137.387 0.4 . 1 . . . . 46 HIS CE1 . 19314 1 427 . 1 1 46 46 HIS N N 15 119.825 0.4 . 1 . . . . 46 HIS N . 19314 1 428 . 1 1 47 47 HIS H H 1 8.232 0.02 . 1 . . . . 47 HIS H . 19314 1 429 . 1 1 47 47 HIS HA H 1 3.752 0.02 . 1 . . . . 47 HIS HA . 19314 1 430 . 1 1 47 47 HIS HB2 H 1 3.214 0.02 . 1 . . . . 47 HIS HB2 . 19314 1 431 . 1 1 47 47 HIS HB3 H 1 3.214 0.02 . 1 . . . . 47 HIS HB3 . 19314 1 432 . 1 1 47 47 HIS C C 13 178.190 0.4 . 1 . . . . 47 HIS C . 19314 1 433 . 1 1 47 47 HIS CA C 13 60.756 0.4 . 1 . . . . 47 HIS CA . 19314 1 434 . 1 1 47 47 HIS CB C 13 29.665 0.4 . 1 . . . . 47 HIS CB . 19314 1 435 . 1 1 47 47 HIS N N 15 116.358 0.4 . 1 . . . . 47 HIS N . 19314 1 436 . 1 1 48 48 GLN H H 1 8.443 0.02 . 1 . . . . 48 GLN H . 19314 1 437 . 1 1 48 48 GLN HA H 1 3.890 0.02 . 1 . . . . 48 GLN HA . 19314 1 438 . 1 1 48 48 GLN HB2 H 1 1.904 0.02 . 1 . . . . 48 GLN HB2 . 19314 1 439 . 1 1 48 48 GLN HB3 H 1 1.904 0.02 . 1 . . . . 48 GLN HB3 . 19314 1 440 . 1 1 48 48 GLN HG2 H 1 1.947 0.02 . 2 . . . . 48 GLN HG2 . 19314 1 441 . 1 1 48 48 GLN HG3 H 1 1.911 0.02 . 2 . . . . 48 GLN HG3 . 19314 1 442 . 1 1 48 48 GLN HE21 H 1 6.866 0.02 . 2 . . . . 48 GLN HE21 . 19314 1 443 . 1 1 48 48 GLN HE22 H 1 6.502 0.02 . 2 . . . . 48 GLN HE22 . 19314 1 444 . 1 1 48 48 GLN C C 13 178.515 0.4 . 1 . . . . 48 GLN C . 19314 1 445 . 1 1 48 48 GLN CA C 13 58.789 0.4 . 1 . . . . 48 GLN CA . 19314 1 446 . 1 1 48 48 GLN CB C 13 29.287 0.4 . 1 . . . . 48 GLN CB . 19314 1 447 . 1 1 48 48 GLN CG C 13 34.367 0.4 . 1 . . . . 48 GLN CG . 19314 1 448 . 1 1 48 48 GLN N N 15 119.152 0.4 . 1 . . . . 48 GLN N . 19314 1 449 . 1 1 48 48 GLN NE2 N 15 112.022 0.4 . 1 . . . . 48 GLN NE2 . 19314 1 450 . 1 1 49 49 ILE H H 1 8.788 0.02 . 1 . . . . 49 ILE H . 19314 1 451 . 1 1 49 49 ILE HA H 1 3.487 0.02 . 1 . . . . 49 ILE HA . 19314 1 452 . 1 1 49 49 ILE HB H 1 2.126 0.02 . 1 . . . . 49 ILE HB . 19314 1 453 . 1 1 49 49 ILE HG12 H 1 1.952 0.02 . 2 . . . . 49 ILE HG12 . 19314 1 454 . 1 1 49 49 ILE HG13 H 1 0.933 0.02 . 2 . . . . 49 ILE HG13 . 19314 1 455 . 1 1 49 49 ILE HG21 H 1 0.980 0.02 . 1 . . . . 49 ILE HG2 . 19314 1 456 . 1 1 49 49 ILE HG22 H 1 0.980 0.02 . 1 . . . . 49 ILE HG2 . 19314 1 457 . 1 1 49 49 ILE HG23 H 1 0.980 0.02 . 1 . . . . 49 ILE HG2 . 19314 1 458 . 1 1 49 49 ILE HD11 H 1 0.826 0.02 . 1 . . . . 49 ILE HD1 . 19314 1 459 . 1 1 49 49 ILE HD12 H 1 0.826 0.02 . 1 . . . . 49 ILE HD1 . 19314 1 460 . 1 1 49 49 ILE HD13 H 1 0.826 0.02 . 1 . . . . 49 ILE HD1 . 19314 1 461 . 1 1 49 49 ILE C C 13 177.429 0.4 . 1 . . . . 49 ILE C . 19314 1 462 . 1 1 49 49 ILE CA C 13 65.556 0.4 . 1 . . . . 49 ILE CA . 19314 1 463 . 1 1 49 49 ILE CB C 13 37.700 0.4 . 1 . . . . 49 ILE CB . 19314 1 464 . 1 1 49 49 ILE CG1 C 13 29.239 0.4 . 1 . . . . 49 ILE CG1 . 19314 1 465 . 1 1 49 49 ILE CG2 C 13 17.991 0.4 . 1 . . . . 49 ILE CG2 . 19314 1 466 . 1 1 49 49 ILE CD1 C 13 17.222 0.4 . 1 . . . . 49 ILE CD1 . 19314 1 467 . 1 1 49 49 ILE N N 15 119.692 0.4 . 1 . . . . 49 ILE N . 19314 1 468 . 1 1 50 50 ILE H H 1 7.654 0.02 . 1 . . . . 50 ILE H . 19314 1 469 . 1 1 50 50 ILE HA H 1 3.934 0.02 . 1 . . . . 50 ILE HA . 19314 1 470 . 1 1 50 50 ILE HB H 1 2.269 0.02 . 1 . . . . 50 ILE HB . 19314 1 471 . 1 1 50 50 ILE HG12 H 1 2.037 0.02 . 2 . . . . 50 ILE HG12 . 19314 1 472 . 1 1 50 50 ILE HG13 H 1 1.339 0.02 . 2 . . . . 50 ILE HG13 . 19314 1 473 . 1 1 50 50 ILE HG21 H 1 0.952 0.02 . 1 . . . . 50 ILE HG2 . 19314 1 474 . 1 1 50 50 ILE HG22 H 1 0.952 0.02 . 1 . . . . 50 ILE HG2 . 19314 1 475 . 1 1 50 50 ILE HG23 H 1 0.952 0.02 . 1 . . . . 50 ILE HG2 . 19314 1 476 . 1 1 50 50 ILE HD11 H 1 0.680 0.02 . 1 . . . . 50 ILE HD1 . 19314 1 477 . 1 1 50 50 ILE HD12 H 1 0.680 0.02 . 1 . . . . 50 ILE HD1 . 19314 1 478 . 1 1 50 50 ILE HD13 H 1 0.680 0.02 . 1 . . . . 50 ILE HD1 . 19314 1 479 . 1 1 50 50 ILE C C 13 178.080 0.4 . 1 . . . . 50 ILE C . 19314 1 480 . 1 1 50 50 ILE CA C 13 61.941 0.4 . 1 . . . . 50 ILE CA . 19314 1 481 . 1 1 50 50 ILE CB C 13 34.261 0.4 . 1 . . . . 50 ILE CB . 19314 1 482 . 1 1 50 50 ILE CG1 C 13 27.105 0.4 . 1 . . . . 50 ILE CG1 . 19314 1 483 . 1 1 50 50 ILE CG2 C 13 17.210 0.4 . 1 . . . . 50 ILE CG2 . 19314 1 484 . 1 1 50 50 ILE CD1 C 13 8.937 0.4 . 1 . . . . 50 ILE CD1 . 19314 1 485 . 1 1 50 50 ILE N N 15 118.036 0.4 . 1 . . . . 50 ILE N . 19314 1 486 . 1 1 51 51 GLU H H 1 8.212 0.02 . 1 . . . . 51 GLU H . 19314 1 487 . 1 1 51 51 GLU HA H 1 4.069 0.02 . 1 . . . . 51 GLU HA . 19314 1 488 . 1 1 51 51 GLU HB2 H 1 2.089 0.02 . 1 . . . . 51 GLU HB2 . 19314 1 489 . 1 1 51 51 GLU HB3 H 1 2.089 0.02 . 1 . . . . 51 GLU HB3 . 19314 1 490 . 1 1 51 51 GLU HG2 H 1 2.270 0.02 . 2 . . . . 51 GLU HG2 . 19314 1 491 . 1 1 51 51 GLU HG3 H 1 2.223 0.02 . 2 . . . . 51 GLU HG3 . 19314 1 492 . 1 1 51 51 GLU C C 13 179.960 0.4 . 1 . . . . 51 GLU C . 19314 1 493 . 1 1 51 51 GLU CA C 13 59.383 0.4 . 1 . . . . 51 GLU CA . 19314 1 494 . 1 1 51 51 GLU CB C 13 28.852 0.4 . 1 . . . . 51 GLU CB . 19314 1 495 . 1 1 51 51 GLU CG C 13 35.937 0.4 . 1 . . . . 51 GLU CG . 19314 1 496 . 1 1 51 51 GLU N N 15 120.185 0.4 . 1 . . . . 51 GLU N . 19314 1 497 . 1 1 52 52 LEU H H 1 8.554 0.02 . 1 . . . . 52 LEU H . 19314 1 498 . 1 1 52 52 LEU HA H 1 4.127 0.02 . 1 . . . . 52 LEU HA . 19314 1 499 . 1 1 52 52 LEU HB2 H 1 1.288 0.02 . 2 . . . . 52 LEU HB2 . 19314 1 500 . 1 1 52 52 LEU HB3 H 1 2.034 0.02 . 2 . . . . 52 LEU HB3 . 19314 1 501 . 1 1 52 52 LEU HG H 1 1.910 0.02 . 1 . . . . 52 LEU HG . 19314 1 502 . 1 1 52 52 LEU HD11 H 1 0.714 0.02 . 1 . . . . 52 LEU HD1 . 19314 1 503 . 1 1 52 52 LEU HD12 H 1 0.714 0.02 . 1 . . . . 52 LEU HD1 . 19314 1 504 . 1 1 52 52 LEU HD13 H 1 0.714 0.02 . 1 . . . . 52 LEU HD1 . 19314 1 505 . 1 1 52 52 LEU HD21 H 1 0.864 0.02 . 1 . . . . 52 LEU HD2 . 19314 1 506 . 1 1 52 52 LEU HD22 H 1 0.864 0.02 . 1 . . . . 52 LEU HD2 . 19314 1 507 . 1 1 52 52 LEU HD23 H 1 0.864 0.02 . 1 . . . . 52 LEU HD2 . 19314 1 508 . 1 1 52 52 LEU C C 13 179.673 0.4 . 1 . . . . 52 LEU C . 19314 1 509 . 1 1 52 52 LEU CA C 13 57.834 0.4 . 1 . . . . 52 LEU CA . 19314 1 510 . 1 1 52 52 LEU CB C 13 40.970 0.4 . 1 . . . . 52 LEU CB . 19314 1 511 . 1 1 52 52 LEU CG C 13 26.995 0.4 . 1 . . . . 52 LEU CG . 19314 1 512 . 1 1 52 52 LEU CD1 C 13 25.810 0.4 . 1 . . . . 52 LEU CD1 . 19314 1 513 . 1 1 52 52 LEU CD2 C 13 22.122 0.4 . 1 . . . . 52 LEU CD2 . 19314 1 514 . 1 1 52 52 LEU N N 15 121.518 0.4 . 1 . . . . 52 LEU N . 19314 1 515 . 1 1 53 53 ALA H H 1 8.282 0.02 . 1 . . . . 53 ALA H . 19314 1 516 . 1 1 53 53 ALA HA H 1 3.942 0.02 . 1 . . . . 53 ALA HA . 19314 1 517 . 1 1 53 53 ALA HB1 H 1 1.646 0.02 . 1 . . . . 53 ALA HB . 19314 1 518 . 1 1 53 53 ALA HB2 H 1 1.646 0.02 . 1 . . . . 53 ALA HB . 19314 1 519 . 1 1 53 53 ALA HB3 H 1 1.646 0.02 . 1 . . . . 53 ALA HB . 19314 1 520 . 1 1 53 53 ALA C C 13 179.347 0.4 . 1 . . . . 53 ALA C . 19314 1 521 . 1 1 53 53 ALA CA C 13 55.480 0.4 . 1 . . . . 53 ALA CA . 19314 1 522 . 1 1 53 53 ALA CB C 13 18.978 0.4 . 1 . . . . 53 ALA CB . 19314 1 523 . 1 1 53 53 ALA N N 15 122.249 0.4 . 1 . . . . 53 ALA N . 19314 1 524 . 1 1 54 54 ARG H H 1 8.686 0.02 . 1 . . . . 54 ARG H . 19314 1 525 . 1 1 54 54 ARG HA H 1 3.924 0.02 . 1 . . . . 54 ARG HA . 19314 1 526 . 1 1 54 54 ARG HB2 H 1 2.017 0.02 . 1 . . . . 54 ARG HB2 . 19314 1 527 . 1 1 54 54 ARG HB3 H 1 2.017 0.02 . 1 . . . . 54 ARG HB3 . 19314 1 528 . 1 1 54 54 ARG HG2 H 1 1.896 0.02 . 2 . . . . 54 ARG HG2 . 19314 1 529 . 1 1 54 54 ARG HG3 H 1 1.518 0.02 . 2 . . . . 54 ARG HG3 . 19314 1 530 . 1 1 54 54 ARG HD2 H 1 3.266 0.02 . 1 . . . . 54 ARG HD2 . 19314 1 531 . 1 1 54 54 ARG HD3 H 1 3.266 0.02 . 1 . . . . 54 ARG HD3 . 19314 1 532 . 1 1 54 54 ARG C C 13 177.350 0.4 . 1 . . . . 54 ARG C . 19314 1 533 . 1 1 54 54 ARG CA C 13 60.031 0.4 . 1 . . . . 54 ARG CA . 19314 1 534 . 1 1 54 54 ARG CB C 13 30.125 0.4 . 1 . . . . 54 ARG CB . 19314 1 535 . 1 1 54 54 ARG CG C 13 28.004 0.4 . 1 . . . . 54 ARG CG . 19314 1 536 . 1 1 54 54 ARG CD C 13 43.136 0.4 . 1 . . . . 54 ARG CD . 19314 1 537 . 1 1 54 54 ARG N N 15 117.448 0.4 . 1 . . . . 54 ARG N . 19314 1 538 . 1 1 55 55 ASP H H 1 8.517 0.02 . 1 . . . . 55 ASP H . 19314 1 539 . 1 1 55 55 ASP HA H 1 4.372 0.02 . 1 . . . . 55 ASP HA . 19314 1 540 . 1 1 55 55 ASP HB2 H 1 2.874 0.02 . 1 . . . . 55 ASP HB2 . 19314 1 541 . 1 1 55 55 ASP HB3 H 1 2.874 0.02 . 1 . . . . 55 ASP HB3 . 19314 1 542 . 1 1 55 55 ASP C C 13 176.782 0.4 . 1 . . . . 55 ASP C . 19314 1 543 . 1 1 55 55 ASP CA C 13 57.586 0.4 . 1 . . . . 55 ASP CA . 19314 1 544 . 1 1 55 55 ASP CB C 13 42.003 0.4 . 1 . . . . 55 ASP CB . 19314 1 545 . 1 1 55 55 ASP N N 15 121.167 0.4 . 1 . . . . 55 ASP N . 19314 1 546 . 1 1 56 56 CYS H H 1 8.351 0.02 . 1 . . . . 56 CYS H . 19314 1 547 . 1 1 56 56 CYS HA H 1 4.113 0.02 . 1 . . . . 56 CYS HA . 19314 1 548 . 1 1 56 56 CYS HB2 H 1 3.166 0.02 . 2 . . . . 56 CYS HB2 . 19314 1 549 . 1 1 56 56 CYS HB3 H 1 3.125 0.02 . 2 . . . . 56 CYS HB3 . 19314 1 550 . 1 1 56 56 CYS C C 13 176.424 0.4 . 1 . . . . 56 CYS C . 19314 1 551 . 1 1 56 56 CYS CA C 13 62.310 0.4 . 1 . . . . 56 CYS CA . 19314 1 552 . 1 1 56 56 CYS CB C 13 25.865 0.4 . 1 . . . . 56 CYS CB . 19314 1 553 . 1 1 56 56 CYS N N 15 120.225 0.4 . 1 . . . . 56 CYS N . 19314 1 554 . 1 1 57 57 LEU H H 1 8.100 0.02 . 1 . . . . 57 LEU H . 19314 1 555 . 1 1 57 57 LEU HA H 1 3.959 0.02 . 1 . . . . 57 LEU HA . 19314 1 556 . 1 1 57 57 LEU HB2 H 1 1.633 0.02 . 2 . . . . 57 LEU HB2 . 19314 1 557 . 1 1 57 57 LEU HB3 H 1 2.129 0.02 . 2 . . . . 57 LEU HB3 . 19314 1 558 . 1 1 57 57 LEU HG H 1 1.627 0.02 . 1 . . . . 57 LEU HG . 19314 1 559 . 1 1 57 57 LEU HD11 H 1 1.048 0.02 . 1 . . . . 57 LEU HD1 . 19314 1 560 . 1 1 57 57 LEU HD12 H 1 1.048 0.02 . 1 . . . . 57 LEU HD1 . 19314 1 561 . 1 1 57 57 LEU HD13 H 1 1.048 0.02 . 1 . . . . 57 LEU HD1 . 19314 1 562 . 1 1 57 57 LEU HD21 H 1 0.952 0.02 . 1 . . . . 57 LEU HD2 . 19314 1 563 . 1 1 57 57 LEU HD22 H 1 0.952 0.02 . 1 . . . . 57 LEU HD2 . 19314 1 564 . 1 1 57 57 LEU HD23 H 1 0.952 0.02 . 1 . . . . 57 LEU HD2 . 19314 1 565 . 1 1 57 57 LEU C C 13 178.068 0.4 . 1 . . . . 57 LEU C . 19314 1 566 . 1 1 57 57 LEU CA C 13 58.383 0.4 . 1 . . . . 57 LEU CA . 19314 1 567 . 1 1 57 57 LEU CB C 13 41.645 0.4 . 1 . . . . 57 LEU CB . 19314 1 568 . 1 1 57 57 LEU CG C 13 27.128 0.4 . 1 . . . . 57 LEU CG . 19314 1 569 . 1 1 57 57 LEU CD1 C 13 23.583 0.4 . 1 . . . . 57 LEU CD1 . 19314 1 570 . 1 1 57 57 LEU CD2 C 13 25.681 0.4 . 1 . . . . 57 LEU CD2 . 19314 1 571 . 1 1 57 57 LEU N N 15 120.137 0.4 . 1 . . . . 57 LEU N . 19314 1 572 . 1 1 58 58 THR H H 1 8.270 0.02 . 1 . . . . 58 THR H . 19314 1 573 . 1 1 58 58 THR HA H 1 3.755 0.02 . 1 . . . . 58 THR HA . 19314 1 574 . 1 1 58 58 THR HB H 1 4.310 0.02 . 1 . . . . 58 THR HB . 19314 1 575 . 1 1 58 58 THR HG21 H 1 1.214 0.02 . 1 . . . . 58 THR HG2 . 19314 1 576 . 1 1 58 58 THR HG22 H 1 1.214 0.02 . 1 . . . . 58 THR HG2 . 19314 1 577 . 1 1 58 58 THR HG23 H 1 1.214 0.02 . 1 . . . . 58 THR HG2 . 19314 1 578 . 1 1 58 58 THR C C 13 176.042 0.4 . 1 . . . . 58 THR C . 19314 1 579 . 1 1 58 58 THR CA C 13 66.492 0.4 . 1 . . . . 58 THR CA . 19314 1 580 . 1 1 58 58 THR CB C 13 68.481 0.4 . 1 . . . . 58 THR CB . 19314 1 581 . 1 1 58 58 THR CG2 C 13 21.854 0.4 . 1 . . . . 58 THR CG2 . 19314 1 582 . 1 1 58 58 THR N N 15 116.478 0.4 . 1 . . . . 58 THR N . 19314 1 583 . 1 1 59 59 LYS H H 1 8.575 0.02 . 1 . . . . 59 LYS H . 19314 1 584 . 1 1 59 59 LYS HA H 1 3.777 0.02 . 1 . . . . 59 LYS HA . 19314 1 585 . 1 1 59 59 LYS HB2 H 1 1.583 0.02 . 2 . . . . 59 LYS HB2 . 19314 1 586 . 1 1 59 59 LYS HB3 H 1 0.996 0.02 . 2 . . . . 59 LYS HB3 . 19314 1 587 . 1 1 59 59 LYS HG2 H 1 1.232 0.02 . 2 . . . . 59 LYS HG2 . 19314 1 588 . 1 1 59 59 LYS HG3 H 1 1.025 0.02 . 2 . . . . 59 LYS HG3 . 19314 1 589 . 1 1 59 59 LYS HD2 H 1 1.048 0.02 . 1 . . . . 59 LYS HD2 . 19314 1 590 . 1 1 59 59 LYS HD3 H 1 1.048 0.02 . 1 . . . . 59 LYS HD3 . 19314 1 591 . 1 1 59 59 LYS HE2 H 1 2.849 0.02 . 2 . . . . 59 LYS HE2 . 19314 1 592 . 1 1 59 59 LYS HE3 H 1 2.767 0.02 . 2 . . . . 59 LYS HE3 . 19314 1 593 . 1 1 59 59 LYS C C 13 179.018 0.4 . 1 . . . . 59 LYS C . 19314 1 594 . 1 1 59 59 LYS CA C 13 59.438 0.4 . 1 . . . . 59 LYS CA . 19314 1 595 . 1 1 59 59 LYS CB C 13 32.037 0.4 . 1 . . . . 59 LYS CB . 19314 1 596 . 1 1 59 59 LYS CG C 13 26.115 0.4 . 1 . . . . 59 LYS CG . 19314 1 597 . 1 1 59 59 LYS CD C 13 28.144 0.4 . 1 . . . . 59 LYS CD . 19314 1 598 . 1 1 59 59 LYS CE C 13 42.162 0.4 . 1 . . . . 59 LYS CE . 19314 1 599 . 1 1 59 59 LYS N N 15 120.541 0.4 . 1 . . . . 59 LYS N . 19314 1 600 . 1 1 60 60 SER H H 1 8.393 0.02 . 1 . . . . 60 SER H . 19314 1 601 . 1 1 60 60 SER HA H 1 4.037 0.02 . 1 . . . . 60 SER HA . 19314 1 602 . 1 1 60 60 SER HB2 H 1 4.143 0.02 . 1 . . . . 60 SER HB2 . 19314 1 603 . 1 1 60 60 SER HB3 H 1 4.143 0.02 . 1 . . . . 60 SER HB3 . 19314 1 604 . 1 1 60 60 SER HG H 1 3.814 0.02 . 1 . . . . 60 SER HG . 19314 1 605 . 1 1 60 60 SER C C 13 178.741 0.4 . 1 . . . . 60 SER C . 19314 1 606 . 1 1 60 60 SER CA C 13 61.673 0.4 . 1 . . . . 60 SER CA . 19314 1 607 . 1 1 60 60 SER CB C 13 62.947 0.4 . 1 . . . . 60 SER CB . 19314 1 608 . 1 1 60 60 SER N N 15 114.162 0.4 . 1 . . . . 60 SER N . 19314 1 609 . 1 1 61 61 ARG H H 1 8.267 0.02 . 1 . . . . 61 ARG H . 19314 1 610 . 1 1 61 61 ARG HA H 1 4.046 0.02 . 1 . . . . 61 ARG HA . 19314 1 611 . 1 1 61 61 ARG HB2 H 1 1.953 0.02 . 1 . . . . 61 ARG HB2 . 19314 1 612 . 1 1 61 61 ARG HB3 H 1 1.953 0.02 . 1 . . . . 61 ARG HB3 . 19314 1 613 . 1 1 61 61 ARG HG2 H 1 1.825 0.02 . 2 . . . . 61 ARG HG2 . 19314 1 614 . 1 1 61 61 ARG HG3 H 1 1.644 0.02 . 2 . . . . 61 ARG HG3 . 19314 1 615 . 1 1 61 61 ARG HD2 H 1 3.185 0.02 . 2 . . . . 61 ARG HD2 . 19314 1 616 . 1 1 61 61 ARG HD3 H 1 3.079 0.02 . 2 . . . . 61 ARG HD3 . 19314 1 617 . 1 1 61 61 ARG C C 13 178.559 0.4 . 1 . . . . 61 ARG C . 19314 1 618 . 1 1 61 61 ARG CA C 13 58.820 0.4 . 1 . . . . 61 ARG CA . 19314 1 619 . 1 1 61 61 ARG CB C 13 29.716 0.4 . 1 . . . . 61 ARG CB . 19314 1 620 . 1 1 61 61 ARG CG C 13 26.589 0.4 . 1 . . . . 61 ARG CG . 19314 1 621 . 1 1 61 61 ARG CD C 13 43.317 0.4 . 1 . . . . 61 ARG CD . 19314 1 622 . 1 1 61 61 ARG N N 15 121.639 0.4 . 1 . . . . 61 ARG N . 19314 1 623 . 1 1 62 62 ASP H H 1 8.003 0.02 . 1 . . . . 62 ASP H . 19314 1 624 . 1 1 62 62 ASP HA H 1 4.686 0.02 . 1 . . . . 62 ASP HA . 19314 1 625 . 1 1 62 62 ASP HB2 H 1 2.544 0.02 . 2 . . . . 62 ASP HB2 . 19314 1 626 . 1 1 62 62 ASP HB3 H 1 2.783 0.02 . 2 . . . . 62 ASP HB3 . 19314 1 627 . 1 1 62 62 ASP C C 13 176.478 0.4 . 1 . . . . 62 ASP C . 19314 1 628 . 1 1 62 62 ASP CA C 13 54.435 0.4 . 1 . . . . 62 ASP CA . 19314 1 629 . 1 1 62 62 ASP CB C 13 40.882 0.4 . 1 . . . . 62 ASP CB . 19314 1 630 . 1 1 62 62 ASP N N 15 116.627 0.4 . 1 . . . . 62 ASP N . 19314 1 631 . 1 1 63 63 GLY H H 1 7.879 0.02 . 1 . . . . 63 GLY H . 19314 1 632 . 1 1 63 63 GLY HA2 H 1 4.023 0.02 . 2 . . . . 63 GLY HA2 . 19314 1 633 . 1 1 63 63 GLY HA3 H 1 3.975 0.02 . 2 . . . . 63 GLY HA3 . 19314 1 634 . 1 1 63 63 GLY C C 13 175.829 0.4 . 1 . . . . 63 GLY C . 19314 1 635 . 1 1 63 63 GLY CA C 13 46.735 0.4 . 1 . . . . 63 GLY CA . 19314 1 636 . 1 1 63 63 GLY N N 15 109.533 0.4 . 1 . . . . 63 GLY N . 19314 1 637 . 1 1 64 64 LEU H H 1 8.346 0.02 . 1 . . . . 64 LEU H . 19314 1 638 . 1 1 64 64 LEU HA H 1 4.452 0.02 . 1 . . . . 64 LEU HA . 19314 1 639 . 1 1 64 64 LEU HB2 H 1 1.306 0.02 . 2 . . . . 64 LEU HB2 . 19314 1 640 . 1 1 64 64 LEU HB3 H 1 1.648 0.02 . 2 . . . . 64 LEU HB3 . 19314 1 641 . 1 1 64 64 LEU HG H 1 1.375 0.02 . 1 . . . . 64 LEU HG . 19314 1 642 . 1 1 64 64 LEU HD11 H 1 0.902 0.02 . 1 . . . . 64 LEU HD1 . 19314 1 643 . 1 1 64 64 LEU HD12 H 1 0.902 0.02 . 1 . . . . 64 LEU HD1 . 19314 1 644 . 1 1 64 64 LEU HD13 H 1 0.902 0.02 . 1 . . . . 64 LEU HD1 . 19314 1 645 . 1 1 64 64 LEU HD21 H 1 0.787 0.02 . 1 . . . . 64 LEU HD2 . 19314 1 646 . 1 1 64 64 LEU HD22 H 1 0.787 0.02 . 1 . . . . 64 LEU HD2 . 19314 1 647 . 1 1 64 64 LEU HD23 H 1 0.787 0.02 . 1 . . . . 64 LEU HD2 . 19314 1 648 . 1 1 64 64 LEU C C 13 176.711 0.4 . 1 . . . . 64 LEU C . 19314 1 649 . 1 1 64 64 LEU CA C 13 53.693 0.4 . 1 . . . . 64 LEU CA . 19314 1 650 . 1 1 64 64 LEU CB C 13 43.264 0.4 . 1 . . . . 64 LEU CB . 19314 1 651 . 1 1 64 64 LEU CG C 13 25.974 0.4 . 1 . . . . 64 LEU CG . 19314 1 652 . 1 1 64 64 LEU CD1 C 13 25.518 0.4 . 1 . . . . 64 LEU CD1 . 19314 1 653 . 1 1 64 64 LEU CD2 C 13 22.078 0.4 . 1 . . . . 64 LEU CD2 . 19314 1 654 . 1 1 64 64 LEU N N 15 118.282 0.4 . 1 . . . . 64 LEU N . 19314 1 655 . 1 1 65 65 ILE H H 1 7.727 0.02 . 1 . . . . 65 ILE H . 19314 1 656 . 1 1 65 65 ILE HA H 1 3.549 0.02 . 1 . . . . 65 ILE HA . 19314 1 657 . 1 1 65 65 ILE HB H 1 1.772 0.02 . 1 . . . . 65 ILE HB . 19314 1 658 . 1 1 65 65 ILE HG12 H 1 1.235 0.02 . 2 . . . . 65 ILE HG12 . 19314 1 659 . 1 1 65 65 ILE HG13 H 1 0.868 0.02 . 2 . . . . 65 ILE HG13 . 19314 1 660 . 1 1 65 65 ILE HG21 H 1 0.608 0.02 . 1 . . . . 65 ILE HG2 . 19314 1 661 . 1 1 65 65 ILE HG22 H 1 0.608 0.02 . 1 . . . . 65 ILE HG2 . 19314 1 662 . 1 1 65 65 ILE HG23 H 1 0.608 0.02 . 1 . . . . 65 ILE HG2 . 19314 1 663 . 1 1 65 65 ILE HD11 H 1 0.658 0.02 . 1 . . . . 65 ILE HD1 . 19314 1 664 . 1 1 65 65 ILE HD12 H 1 0.658 0.02 . 1 . . . . 65 ILE HD1 . 19314 1 665 . 1 1 65 65 ILE HD13 H 1 0.658 0.02 . 1 . . . . 65 ILE HD1 . 19314 1 666 . 1 1 65 65 ILE C C 13 175.266 0.4 . 1 . . . . 65 ILE C . 19314 1 667 . 1 1 65 65 ILE CA C 13 62.039 0.4 . 1 . . . . 65 ILE CA . 19314 1 668 . 1 1 65 65 ILE CB C 13 36.582 0.4 . 1 . . . . 65 ILE CB . 19314 1 669 . 1 1 65 65 ILE CG1 C 13 27.882 0.4 . 1 . . . . 65 ILE CG1 . 19314 1 670 . 1 1 65 65 ILE CG2 C 13 17.975 0.4 . 1 . . . . 65 ILE CG2 . 19314 1 671 . 1 1 65 65 ILE CD1 C 13 12.899 0.4 . 1 . . . . 65 ILE CD1 . 19314 1 672 . 1 1 65 65 ILE N N 15 120.157 0.4 . 1 . . . . 65 ILE N . 19314 1 673 . 1 1 66 66 THR H H 1 6.767 0.02 . 1 . . . . 66 THR H . 19314 1 674 . 1 1 66 66 THR HA H 1 4.932 0.02 . 1 . . . . 66 THR HA . 19314 1 675 . 1 1 66 66 THR HB H 1 4.714 0.02 . 1 . . . . 66 THR HB . 19314 1 676 . 1 1 66 66 THR HG21 H 1 1.214 0.02 . 1 . . . . 66 THR HG2 . 19314 1 677 . 1 1 66 66 THR HG22 H 1 1.214 0.02 . 1 . . . . 66 THR HG2 . 19314 1 678 . 1 1 66 66 THR HG23 H 1 1.214 0.02 . 1 . . . . 66 THR HG2 . 19314 1 679 . 1 1 66 66 THR CA C 13 59.138 0.4 . 1 . . . . 66 THR CA . 19314 1 680 . 1 1 66 66 THR CB C 13 72.447 0.4 . 1 . . . . 66 THR CB . 19314 1 681 . 1 1 66 66 THR CG2 C 13 21.370 0.4 . 1 . . . . 66 THR CG2 . 19314 1 682 . 1 1 66 66 THR N N 15 115.818 0.4 . 1 . . . . 66 THR N . 19314 1 683 . 1 1 67 67 THR HA H 1 4.089 0.02 . 1 . . . . 67 THR HA . 19314 1 684 . 1 1 67 67 THR HB H 1 4.227 0.02 . 1 . . . . 67 THR HB . 19314 1 685 . 1 1 67 67 THR HG21 H 1 1.293 0.02 . 1 . . . . 67 THR HG2 . 19314 1 686 . 1 1 67 67 THR HG22 H 1 1.293 0.02 . 1 . . . . 67 THR HG2 . 19314 1 687 . 1 1 67 67 THR HG23 H 1 1.293 0.02 . 1 . . . . 67 THR HG2 . 19314 1 688 . 1 1 67 67 THR C C 13 176.590 0.4 . 1 . . . . 67 THR C . 19314 1 689 . 1 1 67 67 THR CA C 13 66.384 0.4 . 1 . . . . 67 THR CA . 19314 1 690 . 1 1 67 67 THR CB C 13 68.392 0.4 . 1 . . . . 67 THR CB . 19314 1 691 . 1 1 67 67 THR CG2 C 13 22.446 0.4 . 1 . . . . 67 THR CG2 . 19314 1 692 . 1 1 68 68 VAL H H 1 7.703 0.02 . 1 . . . . 68 VAL H . 19314 1 693 . 1 1 68 68 VAL HA H 1 3.937 0.02 . 1 . . . . 68 VAL HA . 19314 1 694 . 1 1 68 68 VAL HB H 1 2.058 0.02 . 1 . . . . 68 VAL HB . 19314 1 695 . 1 1 68 68 VAL HG11 H 1 0.973 0.02 . 1 . . . . 68 VAL HG1 . 19314 1 696 . 1 1 68 68 VAL HG12 H 1 0.973 0.02 . 1 . . . . 68 VAL HG1 . 19314 1 697 . 1 1 68 68 VAL HG13 H 1 0.973 0.02 . 1 . . . . 68 VAL HG1 . 19314 1 698 . 1 1 68 68 VAL HG21 H 1 1.041 0.02 . 1 . . . . 68 VAL HG2 . 19314 1 699 . 1 1 68 68 VAL HG22 H 1 1.041 0.02 . 1 . . . . 68 VAL HG2 . 19314 1 700 . 1 1 68 68 VAL HG23 H 1 1.041 0.02 . 1 . . . . 68 VAL HG2 . 19314 1 701 . 1 1 68 68 VAL C C 13 177.125 0.4 . 1 . . . . 68 VAL C . 19314 1 702 . 1 1 68 68 VAL CA C 13 65.315 0.4 . 1 . . . . 68 VAL CA . 19314 1 703 . 1 1 68 68 VAL CB C 13 31.768 0.4 . 1 . . . . 68 VAL CB . 19314 1 704 . 1 1 68 68 VAL CG1 C 13 20.687 0.4 . 1 . . . . 68 VAL CG1 . 19314 1 705 . 1 1 68 68 VAL CG2 C 13 21.920 0.4 . 1 . . . . 68 VAL CG2 . 19314 1 706 . 1 1 68 68 VAL N N 15 119.126 0.4 . 1 . . . . 68 VAL N . 19314 1 707 . 1 1 69 69 TYR H H 1 7.849 0.02 . 1 . . . . 69 TYR H . 19314 1 708 . 1 1 69 69 TYR HA H 1 4.203 0.02 . 1 . . . . 69 TYR HA . 19314 1 709 . 1 1 69 69 TYR HB2 H 1 3.241 0.02 . 2 . . . . 69 TYR HB2 . 19314 1 710 . 1 1 69 69 TYR HB3 H 1 2.883 0.02 . 2 . . . . 69 TYR HB3 . 19314 1 711 . 1 1 69 69 TYR HD1 H 1 6.724 0.02 . 1 . . . . 69 TYR HD1 . 19314 1 712 . 1 1 69 69 TYR HD2 H 1 6.724 0.02 . 1 . . . . 69 TYR HD2 . 19314 1 713 . 1 1 69 69 TYR HE1 H 1 6.701 0.02 . 1 . . . . 69 TYR HE1 . 19314 1 714 . 1 1 69 69 TYR HE2 H 1 6.701 0.02 . 1 . . . . 69 TYR HE2 . 19314 1 715 . 1 1 69 69 TYR C C 13 177.860 0.4 . 1 . . . . 69 TYR C . 19314 1 716 . 1 1 69 69 TYR CA C 13 61.348 0.4 . 1 . . . . 69 TYR CA . 19314 1 717 . 1 1 69 69 TYR CB C 13 38.058 0.4 . 1 . . . . 69 TYR CB . 19314 1 718 . 1 1 69 69 TYR CD1 C 13 132.804 0.4 . 1 . . . . 69 TYR CD1 . 19314 1 719 . 1 1 69 69 TYR CD2 C 13 132.804 0.4 . 1 . . . . 69 TYR CD2 . 19314 1 720 . 1 1 69 69 TYR CE1 C 13 117.974 0.4 . 1 . . . . 69 TYR CE1 . 19314 1 721 . 1 1 69 69 TYR CE2 C 13 117.974 0.4 . 1 . . . . 69 TYR CE2 . 19314 1 722 . 1 1 69 69 TYR N N 15 122.155 0.4 . 1 . . . . 69 TYR N . 19314 1 723 . 1 1 70 70 PHE H H 1 7.989 0.02 . 1 . . . . 70 PHE H . 19314 1 724 . 1 1 70 70 PHE HA H 1 4.180 0.02 . 1 . . . . 70 PHE HA . 19314 1 725 . 1 1 70 70 PHE HB2 H 1 3.105 0.02 . 1 . . . . 70 PHE HB2 . 19314 1 726 . 1 1 70 70 PHE HB3 H 1 3.105 0.02 . 1 . . . . 70 PHE HB3 . 19314 1 727 . 1 1 70 70 PHE HD1 H 1 7.203 0.02 . 1 . . . . 70 PHE HD1 . 19314 1 728 . 1 1 70 70 PHE HD2 H 1 7.203 0.02 . 1 . . . . 70 PHE HD2 . 19314 1 729 . 1 1 70 70 PHE HE1 H 1 7.272 0.02 . 1 . . . . 70 PHE HE1 . 19314 1 730 . 1 1 70 70 PHE HE2 H 1 7.272 0.02 . 1 . . . . 70 PHE HE2 . 19314 1 731 . 1 1 70 70 PHE HZ H 1 7.143 0.02 . 1 . . . . 70 PHE HZ . 19314 1 732 . 1 1 70 70 PHE C C 13 178.290 0.4 . 1 . . . . 70 PHE C . 19314 1 733 . 1 1 70 70 PHE CA C 13 61.323 0.4 . 1 . . . . 70 PHE CA . 19314 1 734 . 1 1 70 70 PHE CB C 13 38.571 0.4 . 1 . . . . 70 PHE CB . 19314 1 735 . 1 1 70 70 PHE CD1 C 13 130.749 0.4 . 1 . . . . 70 PHE CD1 . 19314 1 736 . 1 1 70 70 PHE CD2 C 13 130.749 0.4 . 1 . . . . 70 PHE CD2 . 19314 1 737 . 1 1 70 70 PHE CE1 C 13 131.319 0.4 . 1 . . . . 70 PHE CE1 . 19314 1 738 . 1 1 70 70 PHE CE2 C 13 131.319 0.4 . 1 . . . . 70 PHE CE2 . 19314 1 739 . 1 1 70 70 PHE CZ C 13 129.460 0.4 . 1 . . . . 70 PHE CZ . 19314 1 740 . 1 1 70 70 PHE N N 15 117.021 0.4 . 1 . . . . 70 PHE N . 19314 1 741 . 1 1 71 71 TYR H H 1 8.130 0.02 . 1 . . . . 71 TYR H . 19314 1 742 . 1 1 71 71 TYR HA H 1 4.270 0.02 . 1 . . . . 71 TYR HA . 19314 1 743 . 1 1 71 71 TYR HB2 H 1 3.200 0.02 . 1 . . . . 71 TYR HB2 . 19314 1 744 . 1 1 71 71 TYR HB3 H 1 3.200 0.02 . 1 . . . . 71 TYR HB3 . 19314 1 745 . 1 1 71 71 TYR HD1 H 1 7.138 0.02 . 1 . . . . 71 TYR HD1 . 19314 1 746 . 1 1 71 71 TYR HD2 H 1 7.138 0.02 . 1 . . . . 71 TYR HD2 . 19314 1 747 . 1 1 71 71 TYR HE1 H 1 6.796 0.02 . 1 . . . . 71 TYR HE1 . 19314 1 748 . 1 1 71 71 TYR HE2 H 1 6.796 0.02 . 1 . . . . 71 TYR HE2 . 19314 1 749 . 1 1 71 71 TYR C C 13 178.437 0.4 . 1 . . . . 71 TYR C . 19314 1 750 . 1 1 71 71 TYR CA C 13 60.904 0.4 . 1 . . . . 71 TYR CA . 19314 1 751 . 1 1 71 71 TYR CB C 13 37.400 0.4 . 1 . . . . 71 TYR CB . 19314 1 752 . 1 1 71 71 TYR CD1 C 13 132.705 0.4 . 1 . . . . 71 TYR CD1 . 19314 1 753 . 1 1 71 71 TYR CD2 C 13 132.705 0.4 . 1 . . . . 71 TYR CD2 . 19314 1 754 . 1 1 71 71 TYR CE1 C 13 118.070 0.4 . 1 . . . . 71 TYR CE1 . 19314 1 755 . 1 1 71 71 TYR CE2 C 13 118.070 0.4 . 1 . . . . 71 TYR CE2 . 19314 1 756 . 1 1 71 71 TYR N N 15 120.333 0.4 . 1 . . . . 71 TYR N . 19314 1 757 . 1 1 72 72 GLU H H 1 8.318 0.02 . 1 . . . . 72 GLU H . 19314 1 758 . 1 1 72 72 GLU HA H 1 3.931 0.02 . 1 . . . . 72 GLU HA . 19314 1 759 . 1 1 72 72 GLU HB2 H 1 2.091 0.02 . 2 . . . . 72 GLU HB2 . 19314 1 760 . 1 1 72 72 GLU HB3 H 1 1.936 0.02 . 2 . . . . 72 GLU HB3 . 19314 1 761 . 1 1 72 72 GLU HG2 H 1 2.551 0.02 . 2 . . . . 72 GLU HG2 . 19314 1 762 . 1 1 72 72 GLU HG3 H 1 2.211 0.02 . 2 . . . . 72 GLU HG3 . 19314 1 763 . 1 1 72 72 GLU C C 13 178.871 0.4 . 1 . . . . 72 GLU C . 19314 1 764 . 1 1 72 72 GLU CA C 13 59.159 0.4 . 1 . . . . 72 GLU CA . 19314 1 765 . 1 1 72 72 GLU CB C 13 28.953 0.4 . 1 . . . . 72 GLU CB . 19314 1 766 . 1 1 72 72 GLU CG C 13 36.634 0.4 . 1 . . . . 72 GLU CG . 19314 1 767 . 1 1 72 72 GLU N N 15 120.863 0.4 . 1 . . . . 72 GLU N . 19314 1 768 . 1 1 73 73 LEU H H 1 8.350 0.02 . 1 . . . . 73 LEU H . 19314 1 769 . 1 1 73 73 LEU HA H 1 4.049 0.02 . 1 . . . . 73 LEU HA . 19314 1 770 . 1 1 73 73 LEU HB2 H 1 1.130 0.02 . 2 . . . . 73 LEU HB2 . 19314 1 771 . 1 1 73 73 LEU HB3 H 1 1.684 0.02 . 2 . . . . 73 LEU HB3 . 19314 1 772 . 1 1 73 73 LEU HG H 1 1.339 0.02 . 1 . . . . 73 LEU HG . 19314 1 773 . 1 1 73 73 LEU HD11 H 1 0.922 0.02 . 1 . . . . 73 LEU HD1 . 19314 1 774 . 1 1 73 73 LEU HD12 H 1 0.922 0.02 . 1 . . . . 73 LEU HD1 . 19314 1 775 . 1 1 73 73 LEU HD13 H 1 0.922 0.02 . 1 . . . . 73 LEU HD1 . 19314 1 776 . 1 1 73 73 LEU HD21 H 1 0.951 0.02 . 1 . . . . 73 LEU HD2 . 19314 1 777 . 1 1 73 73 LEU HD22 H 1 0.951 0.02 . 1 . . . . 73 LEU HD2 . 19314 1 778 . 1 1 73 73 LEU HD23 H 1 0.951 0.02 . 1 . . . . 73 LEU HD2 . 19314 1 779 . 1 1 73 73 LEU C C 13 178.407 0.4 . 1 . . . . 73 LEU C . 19314 1 780 . 1 1 73 73 LEU CA C 13 57.784 0.4 . 1 . . . . 73 LEU CA . 19314 1 781 . 1 1 73 73 LEU CB C 13 41.066 0.4 . 1 . . . . 73 LEU CB . 19314 1 782 . 1 1 73 73 LEU CG C 13 27.147 0.4 . 1 . . . . 73 LEU CG . 19314 1 783 . 1 1 73 73 LEU CD1 C 13 24.374 0.4 . 1 . . . . 73 LEU CD1 . 19314 1 784 . 1 1 73 73 LEU CD2 C 13 26.822 0.4 . 1 . . . . 73 LEU CD2 . 19314 1 785 . 1 1 73 73 LEU N N 15 122.259 0.4 . 1 . . . . 73 LEU N . 19314 1 786 . 1 1 74 74 GLN H H 1 8.179 0.02 . 1 . . . . 74 GLN H . 19314 1 787 . 1 1 74 74 GLN HA H 1 3.654 0.02 . 1 . . . . 74 GLN HA . 19314 1 788 . 1 1 74 74 GLN HB2 H 1 2.026 0.02 . 1 . . . . 74 GLN HB2 . 19314 1 789 . 1 1 74 74 GLN HB3 H 1 2.026 0.02 . 1 . . . . 74 GLN HB3 . 19314 1 790 . 1 1 74 74 GLN HG2 H 1 2.252 0.02 . 2 . . . . 74 GLN HG2 . 19314 1 791 . 1 1 74 74 GLN HG3 H 1 2.107 0.02 . 2 . . . . 74 GLN HG3 . 19314 1 792 . 1 1 74 74 GLN HE21 H 1 7.425 0.02 . 2 . . . . 74 GLN HE21 . 19314 1 793 . 1 1 74 74 GLN HE22 H 1 6.738 0.02 . 2 . . . . 74 GLN HE22 . 19314 1 794 . 1 1 74 74 GLN C C 13 177.704 0.4 . 1 . . . . 74 GLN C . 19314 1 795 . 1 1 74 74 GLN CA C 13 59.884 0.4 . 1 . . . . 74 GLN CA . 19314 1 796 . 1 1 74 74 GLN CB C 13 27.562 0.4 . 1 . . . . 74 GLN CB . 19314 1 797 . 1 1 74 74 GLN CG C 13 33.531 0.4 . 1 . . . . 74 GLN CG . 19314 1 798 . 1 1 74 74 GLN N N 15 118.256 0.4 . 1 . . . . 74 GLN N . 19314 1 799 . 1 1 74 74 GLN NE2 N 15 110.792 0.4 . 1 . . . . 74 GLN NE2 . 19314 1 800 . 1 1 75 75 GLU H H 1 7.953 0.02 . 1 . . . . 75 GLU H . 19314 1 801 . 1 1 75 75 GLU HA H 1 3.964 0.02 . 1 . . . . 75 GLU HA . 19314 1 802 . 1 1 75 75 GLU HB2 H 1 1.995 0.02 . 1 . . . . 75 GLU HB2 . 19314 1 803 . 1 1 75 75 GLU HB3 H 1 1.995 0.02 . 1 . . . . 75 GLU HB3 . 19314 1 804 . 1 1 75 75 GLU HG2 H 1 2.241 0.02 . 2 . . . . 75 GLU HG2 . 19314 1 805 . 1 1 75 75 GLU HG3 H 1 2.060 0.02 . 2 . . . . 75 GLU HG3 . 19314 1 806 . 1 1 75 75 GLU C C 13 179.379 0.4 . 1 . . . . 75 GLU C . 19314 1 807 . 1 1 75 75 GLU CA C 13 59.346 0.4 . 1 . . . . 75 GLU CA . 19314 1 808 . 1 1 75 75 GLU CB C 13 29.340 0.4 . 1 . . . . 75 GLU CB . 19314 1 809 . 1 1 75 75 GLU CG C 13 36.337 0.4 . 1 . . . . 75 GLU CG . 19314 1 810 . 1 1 75 75 GLU N N 15 118.569 0.4 . 1 . . . . 75 GLU N . 19314 1 811 . 1 1 76 76 ASN H H 1 8.388 0.02 . 1 . . . . 76 ASN H . 19314 1 812 . 1 1 76 76 ASN HA H 1 4.479 0.02 . 1 . . . . 76 ASN HA . 19314 1 813 . 1 1 76 76 ASN HB2 H 1 2.946 0.02 . 2 . . . . 76 ASN HB2 . 19314 1 814 . 1 1 76 76 ASN HB3 H 1 2.734 0.02 . 2 . . . . 76 ASN HB3 . 19314 1 815 . 1 1 76 76 ASN HD21 H 1 7.158 0.02 . 2 . . . . 76 ASN HD21 . 19314 1 816 . 1 1 76 76 ASN HD22 H 1 7.080 0.02 . 2 . . . . 76 ASN HD22 . 19314 1 817 . 1 1 76 76 ASN C C 13 178.489 0.4 . 1 . . . . 76 ASN C . 19314 1 818 . 1 1 76 76 ASN CA C 13 55.595 0.4 . 1 . . . . 76 ASN CA . 19314 1 819 . 1 1 76 76 ASN CB C 13 38.242 0.4 . 1 . . . . 76 ASN CB . 19314 1 820 . 1 1 76 76 ASN N N 15 119.198 0.4 . 1 . . . . 76 ASN N . 19314 1 821 . 1 1 76 76 ASN ND2 N 15 111.196 0.4 . 1 . . . . 76 ASN ND2 . 19314 1 822 . 1 1 77 77 LEU H H 1 8.563 0.02 . 1 . . . . 77 LEU H . 19314 1 823 . 1 1 77 77 LEU HA H 1 3.954 0.02 . 1 . . . . 77 LEU HA . 19314 1 824 . 1 1 77 77 LEU HB2 H 1 2.031 0.02 . 2 . . . . 77 LEU HB2 . 19314 1 825 . 1 1 77 77 LEU HB3 H 1 1.282 0.02 . 2 . . . . 77 LEU HB3 . 19314 1 826 . 1 1 77 77 LEU HG H 1 1.856 0.02 . 1 . . . . 77 LEU HG . 19314 1 827 . 1 1 77 77 LEU HD11 H 1 0.714 0.02 . 1 . . . . 77 LEU HD1 . 19314 1 828 . 1 1 77 77 LEU HD12 H 1 0.714 0.02 . 1 . . . . 77 LEU HD1 . 19314 1 829 . 1 1 77 77 LEU HD13 H 1 0.714 0.02 . 1 . . . . 77 LEU HD1 . 19314 1 830 . 1 1 77 77 LEU HD21 H 1 0.873 0.02 . 1 . . . . 77 LEU HD2 . 19314 1 831 . 1 1 77 77 LEU HD22 H 1 0.873 0.02 . 1 . . . . 77 LEU HD2 . 19314 1 832 . 1 1 77 77 LEU HD23 H 1 0.873 0.02 . 1 . . . . 77 LEU HD2 . 19314 1 833 . 1 1 77 77 LEU C C 13 178.087 0.4 . 1 . . . . 77 LEU C . 19314 1 834 . 1 1 77 77 LEU CA C 13 57.891 0.4 . 1 . . . . 77 LEU CA . 19314 1 835 . 1 1 77 77 LEU CB C 13 40.991 0.4 . 1 . . . . 77 LEU CB . 19314 1 836 . 1 1 77 77 LEU CG C 13 26.903 0.4 . 1 . . . . 77 LEU CG . 19314 1 837 . 1 1 77 77 LEU CD1 C 13 25.804 0.4 . 1 . . . . 77 LEU CD1 . 19314 1 838 . 1 1 77 77 LEU CD2 C 13 24.041 0.4 . 1 . . . . 77 LEU CD2 . 19314 1 839 . 1 1 77 77 LEU N N 15 120.441 0.4 . 1 . . . . 77 LEU N . 19314 1 840 . 1 1 78 78 GLU H H 1 8.412 0.02 . 1 . . . . 78 GLU H . 19314 1 841 . 1 1 78 78 GLU HA H 1 3.917 0.02 . 1 . . . . 78 GLU HA . 19314 1 842 . 1 1 78 78 GLU HB2 H 1 1.998 0.02 . 2 . . . . 78 GLU HB2 . 19314 1 843 . 1 1 78 78 GLU HB3 H 1 2.130 0.02 . 2 . . . . 78 GLU HB3 . 19314 1 844 . 1 1 78 78 GLU HG2 H 1 2.504 0.02 . 2 . . . . 78 GLU HG2 . 19314 1 845 . 1 1 78 78 GLU HG3 H 1 2.196 0.02 . 2 . . . . 78 GLU HG3 . 19314 1 846 . 1 1 78 78 GLU C C 13 179.593 0.4 . 1 . . . . 78 GLU C . 19314 1 847 . 1 1 78 78 GLU CA C 13 59.633 0.4 . 1 . . . . 78 GLU CA . 19314 1 848 . 1 1 78 78 GLU CB C 13 29.003 0.4 . 1 . . . . 78 GLU CB . 19314 1 849 . 1 1 78 78 GLU CG C 13 36.859 0.4 . 1 . . . . 78 GLU CG . 19314 1 850 . 1 1 78 78 GLU N N 15 118.468 0.4 . 1 . . . . 78 GLU N . 19314 1 851 . 1 1 79 79 LYS H H 1 7.805 0.02 . 1 . . . . 79 LYS H . 19314 1 852 . 1 1 79 79 LYS HA H 1 4.110 0.02 . 1 . . . . 79 LYS HA . 19314 1 853 . 1 1 79 79 LYS HB2 H 1 2.075 0.02 . 2 . . . . 79 LYS HB2 . 19314 1 854 . 1 1 79 79 LYS HB3 H 1 1.965 0.02 . 2 . . . . 79 LYS HB3 . 19314 1 855 . 1 1 79 79 LYS HG2 H 1 1.568 0.02 . 2 . . . . 79 LYS HG2 . 19314 1 856 . 1 1 79 79 LYS HG3 H 1 1.484 0.02 . 2 . . . . 79 LYS HG3 . 19314 1 857 . 1 1 79 79 LYS HD2 H 1 1.753 0.02 . 2 . . . . 79 LYS HD2 . 19314 1 858 . 1 1 79 79 LYS HD3 H 1 1.653 0.02 . 2 . . . . 79 LYS HD3 . 19314 1 859 . 1 1 79 79 LYS HE2 H 1 2.987 0.02 . 1 . . . . 79 LYS HE2 . 19314 1 860 . 1 1 79 79 LYS HE3 H 1 2.987 0.02 . 1 . . . . 79 LYS HE3 . 19314 1 861 . 1 1 79 79 LYS C C 13 178.411 0.4 . 1 . . . . 79 LYS C . 19314 1 862 . 1 1 79 79 LYS CA C 13 59.226 0.4 . 1 . . . . 79 LYS CA . 19314 1 863 . 1 1 79 79 LYS CB C 13 31.805 0.4 . 1 . . . . 79 LYS CB . 19314 1 864 . 1 1 79 79 LYS CG C 13 25.021 0.4 . 1 . . . . 79 LYS CG . 19314 1 865 . 1 1 79 79 LYS CD C 13 28.734 0.4 . 1 . . . . 79 LYS CD . 19314 1 866 . 1 1 79 79 LYS CE C 13 42.109 0.4 . 1 . . . . 79 LYS CE . 19314 1 867 . 1 1 79 79 LYS N N 15 121.251 0.4 . 1 . . . . 79 LYS N . 19314 1 868 . 1 1 80 80 LEU H H 1 7.853 0.02 . 1 . . . . 80 LEU H . 19314 1 869 . 1 1 80 80 LEU HA H 1 4.104 0.02 . 1 . . . . 80 LEU HA . 19314 1 870 . 1 1 80 80 LEU HB2 H 1 1.271 0.02 . 2 . . . . 80 LEU HB2 . 19314 1 871 . 1 1 80 80 LEU HB3 H 1 2.035 0.02 . 2 . . . . 80 LEU HB3 . 19314 1 872 . 1 1 80 80 LEU HG H 1 1.916 0.02 . 1 . . . . 80 LEU HG . 19314 1 873 . 1 1 80 80 LEU HD11 H 1 0.753 0.02 . 1 . . . . 80 LEU HD1 . 19314 1 874 . 1 1 80 80 LEU HD12 H 1 0.753 0.02 . 1 . . . . 80 LEU HD1 . 19314 1 875 . 1 1 80 80 LEU HD13 H 1 0.753 0.02 . 1 . . . . 80 LEU HD1 . 19314 1 876 . 1 1 80 80 LEU HD21 H 1 0.944 0.02 . 1 . . . . 80 LEU HD2 . 19314 1 877 . 1 1 80 80 LEU HD22 H 1 0.944 0.02 . 1 . . . . 80 LEU HD2 . 19314 1 878 . 1 1 80 80 LEU HD23 H 1 0.944 0.02 . 1 . . . . 80 LEU HD2 . 19314 1 879 . 1 1 80 80 LEU C C 13 178.933 0.4 . 1 . . . . 80 LEU C . 19314 1 880 . 1 1 80 80 LEU CA C 13 57.779 0.4 . 1 . . . . 80 LEU CA . 19314 1 881 . 1 1 80 80 LEU CB C 13 41.010 0.4 . 1 . . . . 80 LEU CB . 19314 1 882 . 1 1 80 80 LEU CG C 13 26.684 0.4 . 1 . . . . 80 LEU CG . 19314 1 883 . 1 1 80 80 LEU CD1 C 13 26.479 0.4 . 1 . . . . 80 LEU CD1 . 19314 1 884 . 1 1 80 80 LEU CD2 C 13 22.558 0.4 . 1 . . . . 80 LEU CD2 . 19314 1 885 . 1 1 80 80 LEU N N 15 119.584 0.4 . 1 . . . . 80 LEU N . 19314 1 886 . 1 1 81 81 LEU H H 1 8.102 0.02 . 1 . . . . 81 LEU H . 19314 1 887 . 1 1 81 81 LEU HA H 1 3.736 0.02 . 1 . . . . 81 LEU HA . 19314 1 888 . 1 1 81 81 LEU HB2 H 1 1.950 0.02 . 2 . . . . 81 LEU HB2 . 19314 1 889 . 1 1 81 81 LEU HB3 H 1 1.632 0.02 . 2 . . . . 81 LEU HB3 . 19314 1 890 . 1 1 81 81 LEU HG H 1 1.619 0.02 . 1 . . . . 81 LEU HG . 19314 1 891 . 1 1 81 81 LEU HD11 H 1 0.816 0.02 . 1 . . . . 81 LEU HD1 . 19314 1 892 . 1 1 81 81 LEU HD12 H 1 0.816 0.02 . 1 . . . . 81 LEU HD1 . 19314 1 893 . 1 1 81 81 LEU HD13 H 1 0.816 0.02 . 1 . . . . 81 LEU HD1 . 19314 1 894 . 1 1 81 81 LEU HD21 H 1 0.905 0.02 . 1 . . . . 81 LEU HD2 . 19314 1 895 . 1 1 81 81 LEU HD22 H 1 0.905 0.02 . 1 . . . . 81 LEU HD2 . 19314 1 896 . 1 1 81 81 LEU HD23 H 1 0.905 0.02 . 1 . . . . 81 LEU HD2 . 19314 1 897 . 1 1 81 81 LEU C C 13 177.499 0.4 . 1 . . . . 81 LEU C . 19314 1 898 . 1 1 81 81 LEU CA C 13 57.841 0.4 . 1 . . . . 81 LEU CA . 19314 1 899 . 1 1 81 81 LEU CB C 13 41.598 0.4 . 1 . . . . 81 LEU CB . 19314 1 900 . 1 1 81 81 LEU CG C 13 26.926 0.4 . 1 . . . . 81 LEU CG . 19314 1 901 . 1 1 81 81 LEU CD1 C 13 24.552 0.4 . 1 . . . . 81 LEU CD1 . 19314 1 902 . 1 1 81 81 LEU CD2 C 13 25.198 0.4 . 1 . . . . 81 LEU CD2 . 19314 1 903 . 1 1 81 81 LEU N N 15 118.437 0.4 . 1 . . . . 81 LEU N . 19314 1 904 . 1 1 82 82 GLN H H 1 7.493 0.02 . 1 . . . . 82 GLN H . 19314 1 905 . 1 1 82 82 GLN HA H 1 4.047 0.02 . 1 . . . . 82 GLN HA . 19314 1 906 . 1 1 82 82 GLN HB2 H 1 2.266 0.02 . 1 . . . . 82 GLN HB2 . 19314 1 907 . 1 1 82 82 GLN HB3 H 1 2.266 0.02 . 1 . . . . 82 GLN HB3 . 19314 1 908 . 1 1 82 82 GLN HG2 H 1 2.540 0.02 . 1 . . . . 82 GLN HG2 . 19314 1 909 . 1 1 82 82 GLN HG3 H 1 2.540 0.02 . 1 . . . . 82 GLN HG3 . 19314 1 910 . 1 1 82 82 GLN HE21 H 1 7.860 0.02 . 2 . . . . 82 GLN HE21 . 19314 1 911 . 1 1 82 82 GLN HE22 H 1 6.930 0.02 . 2 . . . . 82 GLN HE22 . 19314 1 912 . 1 1 82 82 GLN C C 13 179.243 0.4 . 1 . . . . 82 GLN C . 19314 1 913 . 1 1 82 82 GLN CA C 13 58.598 0.4 . 1 . . . . 82 GLN CA . 19314 1 914 . 1 1 82 82 GLN CB C 13 27.775 0.4 . 1 . . . . 82 GLN CB . 19314 1 915 . 1 1 82 82 GLN CG C 13 33.594 0.4 . 1 . . . . 82 GLN CG . 19314 1 916 . 1 1 82 82 GLN N N 15 116.386 0.4 . 1 . . . . 82 GLN N . 19314 1 917 . 1 1 82 82 GLN NE2 N 15 113.037 0.4 . 1 . . . . 82 GLN NE2 . 19314 1 918 . 1 1 83 83 ASP H H 1 8.395 0.02 . 1 . . . . 83 ASP H . 19314 1 919 . 1 1 83 83 ASP HA H 1 4.271 0.02 . 1 . . . . 83 ASP HA . 19314 1 920 . 1 1 83 83 ASP HB2 H 1 2.954 0.02 . 2 . . . . 83 ASP HB2 . 19314 1 921 . 1 1 83 83 ASP HB3 H 1 2.475 0.02 . 2 . . . . 83 ASP HB3 . 19314 1 922 . 1 1 83 83 ASP C C 13 179.617 0.4 . 1 . . . . 83 ASP C . 19314 1 923 . 1 1 83 83 ASP CA C 13 57.153 0.4 . 1 . . . . 83 ASP CA . 19314 1 924 . 1 1 83 83 ASP CB C 13 39.954 0.4 . 1 . . . . 83 ASP CB . 19314 1 925 . 1 1 83 83 ASP N N 15 119.830 0.4 . 1 . . . . 83 ASP N . 19314 1 926 . 1 1 84 84 ALA H H 1 8.294 0.02 . 1 . . . . 84 ALA H . 19314 1 927 . 1 1 84 84 ALA HA H 1 3.840 0.02 . 1 . . . . 84 ALA HA . 19314 1 928 . 1 1 84 84 ALA HB1 H 1 1.307 0.02 . 1 . . . . 84 ALA HB . 19314 1 929 . 1 1 84 84 ALA HB2 H 1 1.307 0.02 . 1 . . . . 84 ALA HB . 19314 1 930 . 1 1 84 84 ALA HB3 H 1 1.307 0.02 . 1 . . . . 84 ALA HB . 19314 1 931 . 1 1 84 84 ALA C C 13 178.833 0.4 . 1 . . . . 84 ALA C . 19314 1 932 . 1 1 84 84 ALA CA C 13 54.807 0.4 . 1 . . . . 84 ALA CA . 19314 1 933 . 1 1 84 84 ALA CB C 13 17.778 0.4 . 1 . . . . 84 ALA CB . 19314 1 934 . 1 1 84 84 ALA N N 15 123.278 0.4 . 1 . . . . 84 ALA N . 19314 1 935 . 1 1 85 85 TYR H H 1 7.935 0.02 . 1 . . . . 85 TYR H . 19314 1 936 . 1 1 85 85 TYR HA H 1 4.407 0.02 . 1 . . . . 85 TYR HA . 19314 1 937 . 1 1 85 85 TYR HB2 H 1 3.235 0.02 . 2 . . . . 85 TYR HB2 . 19314 1 938 . 1 1 85 85 TYR HB3 H 1 3.060 0.02 . 2 . . . . 85 TYR HB3 . 19314 1 939 . 1 1 85 85 TYR HD1 H 1 7.132 0.02 . 1 . . . . 85 TYR HD1 . 19314 1 940 . 1 1 85 85 TYR HD2 H 1 7.132 0.02 . 1 . . . . 85 TYR HD2 . 19314 1 941 . 1 1 85 85 TYR HE1 H 1 6.768 0.02 . 1 . . . . 85 TYR HE1 . 19314 1 942 . 1 1 85 85 TYR HE2 H 1 6.768 0.02 . 1 . . . . 85 TYR HE2 . 19314 1 943 . 1 1 85 85 TYR C C 13 177.759 0.4 . 1 . . . . 85 TYR C . 19314 1 944 . 1 1 85 85 TYR CA C 13 59.266 0.4 . 1 . . . . 85 TYR CA . 19314 1 945 . 1 1 85 85 TYR CB C 13 37.740 0.4 . 1 . . . . 85 TYR CB . 19314 1 946 . 1 1 85 85 TYR CD1 C 13 132.477 0.4 . 1 . . . . 85 TYR CD1 . 19314 1 947 . 1 1 85 85 TYR CD2 C 13 132.477 0.4 . 1 . . . . 85 TYR CD2 . 19314 1 948 . 1 1 85 85 TYR CE1 C 13 117.843 0.4 . 1 . . . . 85 TYR CE1 . 19314 1 949 . 1 1 85 85 TYR CE2 C 13 117.843 0.4 . 1 . . . . 85 TYR CE2 . 19314 1 950 . 1 1 85 85 TYR N N 15 114.067 0.4 . 1 . . . . 85 TYR N . 19314 1 951 . 1 1 86 86 GLU H H 1 7.385 0.02 . 1 . . . . 86 GLU H . 19314 1 952 . 1 1 86 86 GLU HA H 1 4.269 0.02 . 1 . . . . 86 GLU HA . 19314 1 953 . 1 1 86 86 GLU HB2 H 1 2.267 0.02 . 2 . . . . 86 GLU HB2 . 19314 1 954 . 1 1 86 86 GLU HB3 H 1 2.091 0.02 . 2 . . . . 86 GLU HB3 . 19314 1 955 . 1 1 86 86 GLU HG2 H 1 2.665 0.02 . 2 . . . . 86 GLU HG2 . 19314 1 956 . 1 1 86 86 GLU HG3 H 1 2.388 0.02 . 2 . . . . 86 GLU HG3 . 19314 1 957 . 1 1 86 86 GLU C C 13 177.560 0.4 . 1 . . . . 86 GLU C . 19314 1 958 . 1 1 86 86 GLU CA C 13 57.171 0.4 . 1 . . . . 86 GLU CA . 19314 1 959 . 1 1 86 86 GLU CB C 13 29.921 0.4 . 1 . . . . 86 GLU CB . 19314 1 960 . 1 1 86 86 GLU CG C 13 36.332 0.4 . 1 . . . . 86 GLU CG . 19314 1 961 . 1 1 86 86 GLU N N 15 115.784 0.4 . 1 . . . . 86 GLU N . 19314 1 962 . 1 1 87 87 ARG H H 1 7.758 0.02 . 1 . . . . 87 ARG H . 19314 1 963 . 1 1 87 87 ARG HA H 1 4.526 0.02 . 1 . . . . 87 ARG HA . 19314 1 964 . 1 1 87 87 ARG HD2 H 1 3.125 0.02 . 1 . . . . 87 ARG HD2 . 19314 1 965 . 1 1 87 87 ARG HD3 H 1 3.125 0.02 . 1 . . . . 87 ARG HD3 . 19314 1 966 . 1 1 87 87 ARG CA C 13 53.033 0.4 . 1 . . . . 87 ARG CA . 19314 1 967 . 1 1 87 87 ARG CD C 13 43.362 0.4 . 1 . . . . 87 ARG CD . 19314 1 968 . 1 1 87 87 ARG N N 15 117.373 0.4 . 1 . . . . 87 ARG N . 19314 1 969 . 1 1 88 88 SER HA H 1 4.369 0.02 . 1 . . . . 88 SER HA . 19314 1 970 . 1 1 88 88 SER HB2 H 1 3.840 0.02 . 2 . . . . 88 SER HB2 . 19314 1 971 . 1 1 88 88 SER HB3 H 1 3.788 0.02 . 2 . . . . 88 SER HB3 . 19314 1 972 . 1 1 88 88 SER C C 13 174.254 0.4 . 1 . . . . 88 SER C . 19314 1 973 . 1 1 88 88 SER CA C 13 58.551 0.4 . 1 . . . . 88 SER CA . 19314 1 974 . 1 1 88 88 SER CB C 13 63.500 0.4 . 1 . . . . 88 SER CB . 19314 1 975 . 1 1 88 88 SER N N 15 114.246 0.4 . 1 . . . . 88 SER N . 19314 1 976 . 1 1 89 89 GLU H H 1 8.417 0.02 . 1 . . . . 89 GLU H . 19314 1 977 . 1 1 89 89 GLU C C 13 175.195 0.4 . 1 . . . . 89 GLU C . 19314 1 978 . 1 1 89 89 GLU CA C 13 59.462 0.4 . 1 . . . . 89 GLU CA . 19314 1 979 . 1 1 89 89 GLU N N 15 121.712 0.4 . 1 . . . . 89 GLU N . 19314 1 980 . 1 1 91 91 LEU HA H 1 4.279 0.02 . 1 . . . . 91 LEU HA . 19314 1 981 . 1 1 91 91 LEU HB2 H 1 1.877 0.02 . 2 . . . . 91 LEU HB2 . 19314 1 982 . 1 1 91 91 LEU HB3 H 1 1.626 0.02 . 2 . . . . 91 LEU HB3 . 19314 1 983 . 1 1 91 91 LEU HG H 1 1.798 0.02 . 1 . . . . 91 LEU HG . 19314 1 984 . 1 1 91 91 LEU HD11 H 1 0.973 0.02 . 1 . . . . 91 LEU HD1 . 19314 1 985 . 1 1 91 91 LEU HD12 H 1 0.973 0.02 . 1 . . . . 91 LEU HD1 . 19314 1 986 . 1 1 91 91 LEU HD13 H 1 0.973 0.02 . 1 . . . . 91 LEU HD1 . 19314 1 987 . 1 1 91 91 LEU HD21 H 1 0.928 0.02 . 1 . . . . 91 LEU HD2 . 19314 1 988 . 1 1 91 91 LEU HD22 H 1 0.928 0.02 . 1 . . . . 91 LEU HD2 . 19314 1 989 . 1 1 91 91 LEU HD23 H 1 0.928 0.02 . 1 . . . . 91 LEU HD2 . 19314 1 990 . 1 1 91 91 LEU CA C 13 57.756 0.4 . 1 . . . . 91 LEU CA . 19314 1 991 . 1 1 91 91 LEU CB C 13 41.236 0.4 . 1 . . . . 91 LEU CB . 19314 1 992 . 1 1 91 91 LEU CG C 13 27.034 0.4 . 1 . . . . 91 LEU CG . 19314 1 993 . 1 1 91 91 LEU CD1 C 13 24.931 0.4 . 1 . . . . 91 LEU CD1 . 19314 1 994 . 1 1 91 91 LEU CD2 C 13 22.962 0.4 . 1 . . . . 91 LEU CD2 . 19314 1 995 . 1 1 92 92 GLU HA H 1 3.920 0.02 . 1 . . . . 92 GLU HA . 19314 1 996 . 1 1 92 92 GLU HB2 H 1 2.152 0.02 . 2 . . . . 92 GLU HB2 . 19314 1 997 . 1 1 92 92 GLU HB3 H 1 2.007 0.02 . 2 . . . . 92 GLU HB3 . 19314 1 998 . 1 1 92 92 GLU HG2 H 1 2.495 0.02 . 2 . . . . 92 GLU HG2 . 19314 1 999 . 1 1 92 92 GLU HG3 H 1 2.195 0.02 . 2 . . . . 92 GLU HG3 . 19314 1 1000 . 1 1 92 92 GLU CA C 13 59.679 0.4 . 1 . . . . 92 GLU CA . 19314 1 1001 . 1 1 92 92 GLU CB C 13 28.728 0.4 . 1 . . . . 92 GLU CB . 19314 1 1002 . 1 1 92 92 GLU CG C 13 36.707 0.4 . 1 . . . . 92 GLU CG . 19314 1 1003 . 1 1 93 93 VAL HA H 1 3.466 0.02 . 1 . . . . 93 VAL HA . 19314 1 1004 . 1 1 93 93 VAL HB H 1 2.195 0.02 . 1 . . . . 93 VAL HB . 19314 1 1005 . 1 1 93 93 VAL HG11 H 1 0.900 0.02 . 1 . . . . 93 VAL HG1 . 19314 1 1006 . 1 1 93 93 VAL HG12 H 1 0.900 0.02 . 1 . . . . 93 VAL HG1 . 19314 1 1007 . 1 1 93 93 VAL HG13 H 1 0.900 0.02 . 1 . . . . 93 VAL HG1 . 19314 1 1008 . 1 1 93 93 VAL HG21 H 1 1.062 0.02 . 1 . . . . 93 VAL HG2 . 19314 1 1009 . 1 1 93 93 VAL HG22 H 1 1.062 0.02 . 1 . . . . 93 VAL HG2 . 19314 1 1010 . 1 1 93 93 VAL HG23 H 1 1.062 0.02 . 1 . . . . 93 VAL HG2 . 19314 1 1011 . 1 1 93 93 VAL C C 13 179.062 0.4 . 1 . . . . 93 VAL C . 19314 1 1012 . 1 1 93 93 VAL CA C 13 66.891 0.4 . 1 . . . . 93 VAL CA . 19314 1 1013 . 1 1 93 93 VAL CB C 13 32.086 0.4 . 1 . . . . 93 VAL CB . 19314 1 1014 . 1 1 93 93 VAL CG1 C 13 21.565 0.4 . 1 . . . . 93 VAL CG1 . 19314 1 1015 . 1 1 93 93 VAL CG2 C 13 24.161 0.4 . 1 . . . . 93 VAL CG2 . 19314 1 1016 . 1 1 94 94 ALA H H 1 7.914 0.02 . 1 . . . . 94 ALA H . 19314 1 1017 . 1 1 94 94 ALA HA H 1 4.101 0.02 . 1 . . . . 94 ALA HA . 19314 1 1018 . 1 1 94 94 ALA HB1 H 1 1.553 0.02 . 1 . . . . 94 ALA HB . 19314 1 1019 . 1 1 94 94 ALA HB2 H 1 1.553 0.02 . 1 . . . . 94 ALA HB . 19314 1 1020 . 1 1 94 94 ALA HB3 H 1 1.553 0.02 . 1 . . . . 94 ALA HB . 19314 1 1021 . 1 1 94 94 ALA C C 13 178.897 0.4 . 1 . . . . 94 ALA C . 19314 1 1022 . 1 1 94 94 ALA CA C 13 55.250 0.4 . 1 . . . . 94 ALA CA . 19314 1 1023 . 1 1 94 94 ALA CB C 13 17.562 0.4 . 1 . . . . 94 ALA CB . 19314 1 1024 . 1 1 94 94 ALA N N 15 123.741 0.4 . 1 . . . . 94 ALA N . 19314 1 1025 . 1 1 95 95 PHE H H 1 7.678 0.02 . 1 . . . . 95 PHE H . 19314 1 1026 . 1 1 95 95 PHE HA H 1 4.271 0.02 . 1 . . . . 95 PHE HA . 19314 1 1027 . 1 1 95 95 PHE HB2 H 1 3.366 0.02 . 2 . . . . 95 PHE HB2 . 19314 1 1028 . 1 1 95 95 PHE HB3 H 1 3.156 0.02 . 2 . . . . 95 PHE HB3 . 19314 1 1029 . 1 1 95 95 PHE HD1 H 1 7.129 0.02 . 1 . . . . 95 PHE HD1 . 19314 1 1030 . 1 1 95 95 PHE HD2 H 1 7.129 0.02 . 1 . . . . 95 PHE HD2 . 19314 1 1031 . 1 1 95 95 PHE HE1 H 1 6.744 0.02 . 1 . . . . 95 PHE HE1 . 19314 1 1032 . 1 1 95 95 PHE HE2 H 1 6.744 0.02 . 1 . . . . 95 PHE HE2 . 19314 1 1033 . 1 1 95 95 PHE HZ H 1 6.974 0.02 . 1 . . . . 95 PHE HZ . 19314 1 1034 . 1 1 95 95 PHE C C 13 177.037 0.4 . 1 . . . . 95 PHE C . 19314 1 1035 . 1 1 95 95 PHE CA C 13 60.924 0.4 . 1 . . . . 95 PHE CA . 19314 1 1036 . 1 1 95 95 PHE CB C 13 38.793 0.4 . 1 . . . . 95 PHE CB . 19314 1 1037 . 1 1 95 95 PHE CD1 C 13 132.192 0.4 . 1 . . . . 95 PHE CD1 . 19314 1 1038 . 1 1 95 95 PHE CD2 C 13 132.192 0.4 . 1 . . . . 95 PHE CD2 . 19314 1 1039 . 1 1 95 95 PHE CE1 C 13 130.402 0.4 . 1 . . . . 95 PHE CE1 . 19314 1 1040 . 1 1 95 95 PHE CE2 C 13 130.406 0.4 . 1 . . . . 95 PHE CE2 . 19314 1 1041 . 1 1 95 95 PHE CZ C 13 129.298 0.4 . 1 . . . . 95 PHE CZ . 19314 1 1042 . 1 1 95 95 PHE N N 15 118.009 0.4 . 1 . . . . 95 PHE N . 19314 1 1043 . 1 1 96 96 VAL H H 1 7.990 0.02 . 1 . . . . 96 VAL H . 19314 1 1044 . 1 1 96 96 VAL HA H 1 3.180 0.02 . 1 . . . . 96 VAL HA . 19314 1 1045 . 1 1 96 96 VAL HB H 1 2.049 0.02 . 1 . . . . 96 VAL HB . 19314 1 1046 . 1 1 96 96 VAL HG11 H 1 0.852 0.02 . 1 . . . . 96 VAL HG1 . 19314 1 1047 . 1 1 96 96 VAL HG12 H 1 0.852 0.02 . 1 . . . . 96 VAL HG1 . 19314 1 1048 . 1 1 96 96 VAL HG13 H 1 0.852 0.02 . 1 . . . . 96 VAL HG1 . 19314 1 1049 . 1 1 96 96 VAL HG21 H 1 1.190 0.02 . 1 . . . . 96 VAL HG2 . 19314 1 1050 . 1 1 96 96 VAL HG22 H 1 1.190 0.02 . 1 . . . . 96 VAL HG2 . 19314 1 1051 . 1 1 96 96 VAL HG23 H 1 1.190 0.02 . 1 . . . . 96 VAL HG2 . 19314 1 1052 . 1 1 96 96 VAL C C 13 178.249 0.4 . 1 . . . . 96 VAL C . 19314 1 1053 . 1 1 96 96 VAL CA C 13 66.817 0.4 . 1 . . . . 96 VAL CA . 19314 1 1054 . 1 1 96 96 VAL CB C 13 31.712 0.4 . 1 . . . . 96 VAL CB . 19314 1 1055 . 1 1 96 96 VAL CG1 C 13 22.634 0.4 . 1 . . . . 96 VAL CG1 . 19314 1 1056 . 1 1 96 96 VAL CG2 C 13 24.606 0.4 . 1 . . . . 96 VAL CG2 . 19314 1 1057 . 1 1 96 96 VAL N N 15 116.806 0.4 . 1 . . . . 96 VAL N . 19314 1 1058 . 1 1 97 97 THR H H 1 8.621 0.02 . 1 . . . . 97 THR H . 19314 1 1059 . 1 1 97 97 THR HA H 1 3.679 0.02 . 1 . . . . 97 THR HA . 19314 1 1060 . 1 1 97 97 THR HB H 1 4.022 0.02 . 1 . . . . 97 THR HB . 19314 1 1061 . 1 1 97 97 THR HG21 H 1 0.948 0.02 . 1 . . . . 97 THR HG2 . 19314 1 1062 . 1 1 97 97 THR HG22 H 1 0.948 0.02 . 1 . . . . 97 THR HG2 . 19314 1 1063 . 1 1 97 97 THR HG23 H 1 0.948 0.02 . 1 . . . . 97 THR HG2 . 19314 1 1064 . 1 1 97 97 THR C C 13 176.965 0.4 . 1 . . . . 97 THR C . 19314 1 1065 . 1 1 97 97 THR CA C 13 66.215 0.4 . 1 . . . . 97 THR CA . 19314 1 1066 . 1 1 97 97 THR CB C 13 68.557 0.4 . 1 . . . . 97 THR CB . 19314 1 1067 . 1 1 97 97 THR CG2 C 13 21.863 0.4 . 1 . . . . 97 THR CG2 . 19314 1 1068 . 1 1 97 97 THR N N 15 112.405 0.4 . 1 . . . . 97 THR N . 19314 1 1069 . 1 1 98 98 GLN H H 1 7.822 0.02 . 1 . . . . 98 GLN H . 19314 1 1070 . 1 1 98 98 GLN HA H 1 3.977 0.02 . 1 . . . . 98 GLN HA . 19314 1 1071 . 1 1 98 98 GLN HB2 H 1 2.210 0.02 . 2 . . . . 98 GLN HB2 . 19314 1 1072 . 1 1 98 98 GLN HB3 H 1 1.973 0.02 . 2 . . . . 98 GLN HB3 . 19314 1 1073 . 1 1 98 98 GLN HG2 H 1 2.528 0.02 . 2 . . . . 98 GLN HG2 . 19314 1 1074 . 1 1 98 98 GLN HG3 H 1 2.363 0.02 . 2 . . . . 98 GLN HG3 . 19314 1 1075 . 1 1 98 98 GLN HE21 H 1 7.317 0.02 . 2 . . . . 98 GLN HE21 . 19314 1 1076 . 1 1 98 98 GLN HE22 H 1 6.827 0.02 . 2 . . . . 98 GLN HE22 . 19314 1 1077 . 1 1 98 98 GLN C C 13 178.268 0.4 . 1 . . . . 98 GLN C . 19314 1 1078 . 1 1 98 98 GLN CA C 13 58.607 0.4 . 1 . . . . 98 GLN CA . 19314 1 1079 . 1 1 98 98 GLN CB C 13 27.684 0.4 . 1 . . . . 98 GLN CB . 19314 1 1080 . 1 1 98 98 GLN CG C 13 34.006 0.4 . 1 . . . . 98 GLN CG . 19314 1 1081 . 1 1 98 98 GLN N N 15 120.324 0.4 . 1 . . . . 98 GLN N . 19314 1 1082 . 1 1 98 98 GLN NE2 N 15 111.438 0.4 . 1 . . . . 98 GLN NE2 . 19314 1 1083 . 1 1 99 99 LEU H H 1 7.429 0.02 . 1 . . . . 99 LEU H . 19314 1 1084 . 1 1 99 99 LEU HA H 1 3.699 0.02 . 1 . . . . 99 LEU HA . 19314 1 1085 . 1 1 99 99 LEU HB2 H 1 1.347 0.02 . 2 . . . . 99 LEU HB2 . 19314 1 1086 . 1 1 99 99 LEU HB3 H 1 1.731 0.02 . 2 . . . . 99 LEU HB3 . 19314 1 1087 . 1 1 99 99 LEU HG H 1 1.152 0.02 . 1 . . . . 99 LEU HG . 19314 1 1088 . 1 1 99 99 LEU HD11 H 1 0.162 0.02 . 1 . . . . 99 LEU HD1 . 19314 1 1089 . 1 1 99 99 LEU HD12 H 1 0.162 0.02 . 1 . . . . 99 LEU HD1 . 19314 1 1090 . 1 1 99 99 LEU HD13 H 1 0.162 0.02 . 1 . . . . 99 LEU HD1 . 19314 1 1091 . 1 1 99 99 LEU HD21 H 1 -0.031 0.02 . 1 . . . . 99 LEU HD2 . 19314 1 1092 . 1 1 99 99 LEU HD22 H 1 -0.031 0.02 . 1 . . . . 99 LEU HD2 . 19314 1 1093 . 1 1 99 99 LEU HD23 H 1 -0.031 0.02 . 1 . . . . 99 LEU HD2 . 19314 1 1094 . 1 1 99 99 LEU C C 13 178.744 0.4 . 1 . . . . 99 LEU C . 19314 1 1095 . 1 1 99 99 LEU CA C 13 58.110 0.4 . 1 . . . . 99 LEU CA . 19314 1 1096 . 1 1 99 99 LEU CB C 13 41.911 0.4 . 1 . . . . 99 LEU CB . 19314 1 1097 . 1 1 99 99 LEU CG C 13 25.806 0.4 . 1 . . . . 99 LEU CG . 19314 1 1098 . 1 1 99 99 LEU CD1 C 13 26.039 0.4 . 1 . . . . 99 LEU CD1 . 19314 1 1099 . 1 1 99 99 LEU CD2 C 13 23.320 0.4 . 1 . . . . 99 LEU CD2 . 19314 1 1100 . 1 1 99 99 LEU N N 15 119.769 0.4 . 1 . . . . 99 LEU N . 19314 1 1101 . 1 1 100 100 VAL H H 1 7.771 0.02 . 1 . . . . 100 VAL H . 19314 1 1102 . 1 1 100 100 VAL HA H 1 3.344 0.02 . 1 . . . . 100 VAL HA . 19314 1 1103 . 1 1 100 100 VAL HB H 1 2.138 0.02 . 1 . . . . 100 VAL HB . 19314 1 1104 . 1 1 100 100 VAL HG11 H 1 0.927 0.02 . 2 . . . . 100 VAL HG1 . 19314 1 1105 . 1 1 100 100 VAL HG12 H 1 0.927 0.02 . 2 . . . . 100 VAL HG1 . 19314 1 1106 . 1 1 100 100 VAL HG13 H 1 0.927 0.02 . 2 . . . . 100 VAL HG1 . 19314 1 1107 . 1 1 100 100 VAL HG21 H 1 0.939 0.02 . 2 . . . . 100 VAL HG2 . 19314 1 1108 . 1 1 100 100 VAL HG22 H 1 0.939 0.02 . 2 . . . . 100 VAL HG2 . 19314 1 1109 . 1 1 100 100 VAL HG23 H 1 0.939 0.02 . 2 . . . . 100 VAL HG2 . 19314 1 1110 . 1 1 100 100 VAL C C 13 177.627 0.4 . 1 . . . . 100 VAL C . 19314 1 1111 . 1 1 100 100 VAL CA C 13 67.439 0.4 . 1 . . . . 100 VAL CA . 19314 1 1112 . 1 1 100 100 VAL CB C 13 31.196 0.4 . 1 . . . . 100 VAL CB . 19314 1 1113 . 1 1 100 100 VAL CG1 C 13 22.744 0.4 . 1 . . . . 100 VAL CG1 . 19314 1 1114 . 1 1 100 100 VAL CG2 C 13 22.665 0.4 . 1 . . . . 100 VAL CG2 . 19314 1 1115 . 1 1 100 100 VAL N N 15 117.087 0.4 . 1 . . . . 100 VAL N . 19314 1 1116 . 1 1 101 101 LYS H H 1 8.036 0.02 . 1 . . . . 101 LYS H . 19314 1 1117 . 1 1 101 101 LYS HA H 1 3.881 0.02 . 1 . . . . 101 LYS HA . 19314 1 1118 . 1 1 101 101 LYS HB2 H 1 1.837 0.02 . 1 . . . . 101 LYS HB2 . 19314 1 1119 . 1 1 101 101 LYS HB3 H 1 1.837 0.02 . 1 . . . . 101 LYS HB3 . 19314 1 1120 . 1 1 101 101 LYS HG2 H 1 1.640 0.02 . 2 . . . . 101 LYS HG2 . 19314 1 1121 . 1 1 101 101 LYS HG3 H 1 1.411 0.02 . 2 . . . . 101 LYS HG3 . 19314 1 1122 . 1 1 101 101 LYS HD2 H 1 1.635 0.02 . 1 . . . . 101 LYS HD2 . 19314 1 1123 . 1 1 101 101 LYS HD3 H 1 1.635 0.02 . 1 . . . . 101 LYS HD3 . 19314 1 1124 . 1 1 101 101 LYS HE2 H 1 2.900 0.02 . 1 . . . . 101 LYS HE2 . 19314 1 1125 . 1 1 101 101 LYS HE3 H 1 2.900 0.02 . 1 . . . . 101 LYS HE3 . 19314 1 1126 . 1 1 101 101 LYS C C 13 179.624 0.4 . 1 . . . . 101 LYS C . 19314 1 1127 . 1 1 101 101 LYS CA C 13 60.025 0.4 . 1 . . . . 101 LYS CA . 19314 1 1128 . 1 1 101 101 LYS CB C 13 32.035 0.4 . 1 . . . . 101 LYS CB . 19314 1 1129 . 1 1 101 101 LYS CG C 13 25.963 0.4 . 1 . . . . 101 LYS CG . 19314 1 1130 . 1 1 101 101 LYS CD C 13 29.247 0.4 . 1 . . . . 101 LYS CD . 19314 1 1131 . 1 1 101 101 LYS CE C 13 42.082 0.4 . 1 . . . . 101 LYS CE . 19314 1 1132 . 1 1 101 101 LYS N N 15 117.223 0.4 . 1 . . . . 101 LYS N . 19314 1 1133 . 1 1 102 102 LYS H H 1 8.314 0.02 . 1 . . . . 102 LYS H . 19314 1 1134 . 1 1 102 102 LYS HA H 1 3.948 0.02 . 1 . . . . 102 LYS HA . 19314 1 1135 . 1 1 102 102 LYS HB2 H 1 1.977 0.02 . 2 . . . . 102 LYS HB2 . 19314 1 1136 . 1 1 102 102 LYS HB3 H 1 2.116 0.02 . 2 . . . . 102 LYS HB3 . 19314 1 1137 . 1 1 102 102 LYS HG2 H 1 1.747 0.02 . 2 . . . . 102 LYS HG2 . 19314 1 1138 . 1 1 102 102 LYS HG3 H 1 1.525 0.02 . 2 . . . . 102 LYS HG3 . 19314 1 1139 . 1 1 102 102 LYS HD2 H 1 1.851 0.02 . 2 . . . . 102 LYS HD2 . 19314 1 1140 . 1 1 102 102 LYS HD3 H 1 1.518 0.02 . 2 . . . . 102 LYS HD3 . 19314 1 1141 . 1 1 102 102 LYS HE2 H 1 2.972 0.02 . 1 . . . . 102 LYS HE2 . 19314 1 1142 . 1 1 102 102 LYS HE3 H 1 2.972 0.02 . 1 . . . . 102 LYS HE3 . 19314 1 1143 . 1 1 102 102 LYS C C 13 179.195 0.4 . 1 . . . . 102 LYS C . 19314 1 1144 . 1 1 102 102 LYS CA C 13 59.546 0.4 . 1 . . . . 102 LYS CA . 19314 1 1145 . 1 1 102 102 LYS CB C 13 33.067 0.4 . 1 . . . . 102 LYS CB . 19314 1 1146 . 1 1 102 102 LYS CG C 13 26.311 0.4 . 1 . . . . 102 LYS CG . 19314 1 1147 . 1 1 102 102 LYS CD C 13 29.663 0.4 . 1 . . . . 102 LYS CD . 19314 1 1148 . 1 1 102 102 LYS CE C 13 42.170 0.4 . 1 . . . . 102 LYS CE . 19314 1 1149 . 1 1 102 102 LYS N N 15 118.063 0.4 . 1 . . . . 102 LYS N . 19314 1 1150 . 1 1 103 103 LEU H H 1 8.000 0.02 . 1 . . . . 103 LEU H . 19314 1 1151 . 1 1 103 103 LEU HA H 1 3.654 0.02 . 1 . . . . 103 LEU HA . 19314 1 1152 . 1 1 103 103 LEU HB2 H 1 1.731 0.02 . 2 . . . . 103 LEU HB2 . 19314 1 1153 . 1 1 103 103 LEU HB3 H 1 1.070 0.02 . 2 . . . . 103 LEU HB3 . 19314 1 1154 . 1 1 103 103 LEU HG H 1 1.286 0.02 . 1 . . . . 103 LEU HG . 19314 1 1155 . 1 1 103 103 LEU HD11 H 1 0.350 0.02 . 1 . . . . 103 LEU HD1 . 19314 1 1156 . 1 1 103 103 LEU HD12 H 1 0.350 0.02 . 1 . . . . 103 LEU HD1 . 19314 1 1157 . 1 1 103 103 LEU HD13 H 1 0.350 0.02 . 1 . . . . 103 LEU HD1 . 19314 1 1158 . 1 1 103 103 LEU HD21 H 1 0.748 0.02 . 1 . . . . 103 LEU HD2 . 19314 1 1159 . 1 1 103 103 LEU HD22 H 1 0.748 0.02 . 1 . . . . 103 LEU HD2 . 19314 1 1160 . 1 1 103 103 LEU HD23 H 1 0.748 0.02 . 1 . . . . 103 LEU HD2 . 19314 1 1161 . 1 1 103 103 LEU C C 13 178.101 0.4 . 1 . . . . 103 LEU C . 19314 1 1162 . 1 1 103 103 LEU CA C 13 57.150 0.4 . 1 . . . . 103 LEU CA . 19314 1 1163 . 1 1 103 103 LEU CB C 13 40.298 0.4 . 1 . . . . 103 LEU CB . 19314 1 1164 . 1 1 103 103 LEU CG C 13 26.263 0.4 . 1 . . . . 103 LEU CG . 19314 1 1165 . 1 1 103 103 LEU CD1 C 13 22.991 0.4 . 1 . . . . 103 LEU CD1 . 19314 1 1166 . 1 1 103 103 LEU CD2 C 13 26.954 0.4 . 1 . . . . 103 LEU CD2 . 19314 1 1167 . 1 1 103 103 LEU N N 15 121.879 0.4 . 1 . . . . 103 LEU N . 19314 1 1168 . 1 1 104 104 LEU H H 1 8.501 0.02 . 1 . . . . 104 LEU H . 19314 1 1169 . 1 1 104 104 LEU HA H 1 3.837 0.02 . 1 . . . . 104 LEU HA . 19314 1 1170 . 1 1 104 104 LEU HB2 H 1 1.950 0.02 . 2 . . . . 104 LEU HB2 . 19314 1 1171 . 1 1 104 104 LEU HB3 H 1 1.628 0.02 . 2 . . . . 104 LEU HB3 . 19314 1 1172 . 1 1 104 104 LEU HG H 1 1.687 0.02 . 1 . . . . 104 LEU HG . 19314 1 1173 . 1 1 104 104 LEU HD11 H 1 0.797 0.02 . 1 . . . . 104 LEU HD1 . 19314 1 1174 . 1 1 104 104 LEU HD12 H 1 0.797 0.02 . 1 . . . . 104 LEU HD1 . 19314 1 1175 . 1 1 104 104 LEU HD13 H 1 0.797 0.02 . 1 . . . . 104 LEU HD1 . 19314 1 1176 . 1 1 104 104 LEU HD21 H 1 0.869 0.02 . 1 . . . . 104 LEU HD2 . 19314 1 1177 . 1 1 104 104 LEU HD22 H 1 0.869 0.02 . 1 . . . . 104 LEU HD2 . 19314 1 1178 . 1 1 104 104 LEU HD23 H 1 0.869 0.02 . 1 . . . . 104 LEU HD2 . 19314 1 1179 . 1 1 104 104 LEU C C 13 179.880 0.4 . 1 . . . . 104 LEU C . 19314 1 1180 . 1 1 104 104 LEU CA C 13 57.707 0.4 . 1 . . . . 104 LEU CA . 19314 1 1181 . 1 1 104 104 LEU CB C 13 41.419 0.4 . 1 . . . . 104 LEU CB . 19314 1 1182 . 1 1 104 104 LEU CG C 13 27.124 0.4 . 1 . . . . 104 LEU CG . 19314 1 1183 . 1 1 104 104 LEU CD1 C 13 25.835 0.4 . 1 . . . . 104 LEU CD1 . 19314 1 1184 . 1 1 104 104 LEU CD2 C 13 23.872 0.4 . 1 . . . . 104 LEU CD2 . 19314 1 1185 . 1 1 104 104 LEU N N 15 118.111 0.4 . 1 . . . . 104 LEU N . 19314 1 1186 . 1 1 105 105 ILE H H 1 7.584 0.02 . 1 . . . . 105 ILE H . 19314 1 1187 . 1 1 105 105 ILE HA H 1 3.684 0.02 . 1 . . . . 105 ILE HA . 19314 1 1188 . 1 1 105 105 ILE HB H 1 1.959 0.02 . 1 . . . . 105 ILE HB . 19314 1 1189 . 1 1 105 105 ILE HG12 H 1 1.719 0.02 . 2 . . . . 105 ILE HG12 . 19314 1 1190 . 1 1 105 105 ILE HG13 H 1 1.149 0.02 . 2 . . . . 105 ILE HG13 . 19314 1 1191 . 1 1 105 105 ILE HG21 H 1 0.889 0.02 . 1 . . . . 105 ILE HG2 . 19314 1 1192 . 1 1 105 105 ILE HG22 H 1 0.889 0.02 . 1 . . . . 105 ILE HG2 . 19314 1 1193 . 1 1 105 105 ILE HG23 H 1 0.889 0.02 . 1 . . . . 105 ILE HG2 . 19314 1 1194 . 1 1 105 105 ILE HD11 H 1 0.838 0.02 . 1 . . . . 105 ILE HD1 . 19314 1 1195 . 1 1 105 105 ILE HD12 H 1 0.838 0.02 . 1 . . . . 105 ILE HD1 . 19314 1 1196 . 1 1 105 105 ILE HD13 H 1 0.838 0.02 . 1 . . . . 105 ILE HD1 . 19314 1 1197 . 1 1 105 105 ILE C C 13 179.130 0.4 . 1 . . . . 105 ILE C . 19314 1 1198 . 1 1 105 105 ILE CA C 13 64.408 0.4 . 1 . . . . 105 ILE CA . 19314 1 1199 . 1 1 105 105 ILE CB C 13 37.855 0.4 . 1 . . . . 105 ILE CB . 19314 1 1200 . 1 1 105 105 ILE CG1 C 13 29.317 0.4 . 1 . . . . 105 ILE CG1 . 19314 1 1201 . 1 1 105 105 ILE CG2 C 13 17.230 0.4 . 1 . . . . 105 ILE CG2 . 19314 1 1202 . 1 1 105 105 ILE CD1 C 13 12.940 0.4 . 1 . . . . 105 ILE CD1 . 19314 1 1203 . 1 1 105 105 ILE N N 15 119.230 0.4 . 1 . . . . 105 ILE N . 19314 1 1204 . 1 1 106 106 ILE H H 1 7.619 0.02 . 1 . . . . 106 ILE H . 19314 1 1205 . 1 1 106 106 ILE HA H 1 3.569 0.02 . 1 . . . . 106 ILE HA . 19314 1 1206 . 1 1 106 106 ILE HB H 1 1.989 0.02 . 1 . . . . 106 ILE HB . 19314 1 1207 . 1 1 106 106 ILE HG12 H 1 1.931 0.02 . 2 . . . . 106 ILE HG12 . 19314 1 1208 . 1 1 106 106 ILE HG13 H 1 0.908 0.02 . 2 . . . . 106 ILE HG13 . 19314 1 1209 . 1 1 106 106 ILE HG21 H 1 0.814 0.02 . 1 . . . . 106 ILE HG2 . 19314 1 1210 . 1 1 106 106 ILE HG22 H 1 0.814 0.02 . 1 . . . . 106 ILE HG2 . 19314 1 1211 . 1 1 106 106 ILE HG23 H 1 0.814 0.02 . 1 . . . . 106 ILE HG2 . 19314 1 1212 . 1 1 106 106 ILE HD11 H 1 0.684 0.02 . 1 . . . . 106 ILE HD1 . 19314 1 1213 . 1 1 106 106 ILE HD12 H 1 0.684 0.02 . 1 . . . . 106 ILE HD1 . 19314 1 1214 . 1 1 106 106 ILE HD13 H 1 0.684 0.02 . 1 . . . . 106 ILE HD1 . 19314 1 1215 . 1 1 106 106 ILE C C 13 177.927 0.4 . 1 . . . . 106 ILE C . 19314 1 1216 . 1 1 106 106 ILE CA C 13 65.846 0.4 . 1 . . . . 106 ILE CA . 19314 1 1217 . 1 1 106 106 ILE CB C 13 38.102 0.4 . 1 . . . . 106 ILE CB . 19314 1 1218 . 1 1 106 106 ILE CG1 C 13 29.342 0.4 . 1 . . . . 106 ILE CG1 . 19314 1 1219 . 1 1 106 106 ILE CG2 C 13 17.958 0.4 . 1 . . . . 106 ILE CG2 . 19314 1 1220 . 1 1 106 106 ILE CD1 C 13 13.817 0.4 . 1 . . . . 106 ILE CD1 . 19314 1 1221 . 1 1 106 106 ILE N N 15 121.553 0.4 . 1 . . . . 106 ILE N . 19314 1 1222 . 1 1 107 107 ILE H H 1 7.591 0.02 . 1 . . . . 107 ILE H . 19314 1 1223 . 1 1 107 107 ILE HA H 1 4.276 0.02 . 1 . . . . 107 ILE HA . 19314 1 1224 . 1 1 107 107 ILE HB H 1 2.156 0.02 . 1 . . . . 107 ILE HB . 19314 1 1225 . 1 1 107 107 ILE HG12 H 1 1.412 0.02 . 2 . . . . 107 ILE HG12 . 19314 1 1226 . 1 1 107 107 ILE HG13 H 1 1.357 0.02 . 2 . . . . 107 ILE HG13 . 19314 1 1227 . 1 1 107 107 ILE HG21 H 1 0.978 0.02 . 1 . . . . 107 ILE HG2 . 19314 1 1228 . 1 1 107 107 ILE HG22 H 1 0.978 0.02 . 1 . . . . 107 ILE HG2 . 19314 1 1229 . 1 1 107 107 ILE HG23 H 1 0.978 0.02 . 1 . . . . 107 ILE HG2 . 19314 1 1230 . 1 1 107 107 ILE HD11 H 1 0.753 0.02 . 1 . . . . 107 ILE HD1 . 19314 1 1231 . 1 1 107 107 ILE HD12 H 1 0.753 0.02 . 1 . . . . 107 ILE HD1 . 19314 1 1232 . 1 1 107 107 ILE HD13 H 1 0.753 0.02 . 1 . . . . 107 ILE HD1 . 19314 1 1233 . 1 1 107 107 ILE C C 13 175.242 0.4 . 1 . . . . 107 ILE C . 19314 1 1234 . 1 1 107 107 ILE CA C 13 62.024 0.4 . 1 . . . . 107 ILE CA . 19314 1 1235 . 1 1 107 107 ILE CB C 13 37.958 0.4 . 1 . . . . 107 ILE CB . 19314 1 1236 . 1 1 107 107 ILE CG1 C 13 25.820 0.4 . 1 . . . . 107 ILE CG1 . 19314 1 1237 . 1 1 107 107 ILE CG2 C 13 18.282 0.4 . 1 . . . . 107 ILE CG2 . 19314 1 1238 . 1 1 107 107 ILE CD1 C 13 14.798 0.4 . 1 . . . . 107 ILE CD1 . 19314 1 1239 . 1 1 107 107 ILE N N 15 108.796 0.4 . 1 . . . . 107 ILE N . 19314 1 1240 . 1 1 108 108 SER H H 1 7.454 0.02 . 1 . . . . 108 SER H . 19314 1 1241 . 1 1 108 108 SER HA H 1 4.262 0.02 . 1 . . . . 108 SER HA . 19314 1 1242 . 1 1 108 108 SER HB2 H 1 3.894 0.02 . 1 . . . . 108 SER HB2 . 19314 1 1243 . 1 1 108 108 SER HB3 H 1 3.894 0.02 . 1 . . . . 108 SER HB3 . 19314 1 1244 . 1 1 108 108 SER C C 13 174.094 0.4 . 1 . . . . 108 SER C . 19314 1 1245 . 1 1 108 108 SER CA C 13 58.968 0.4 . 1 . . . . 108 SER CA . 19314 1 1246 . 1 1 108 108 SER CB C 13 63.578 0.4 . 1 . . . . 108 SER CB . 19314 1 1247 . 1 1 108 108 SER N N 15 115.825 0.4 . 1 . . . . 108 SER N . 19314 1 1248 . 1 1 109 109 ARG H H 1 8.219 0.02 . 1 . . . . 109 ARG H . 19314 1 1249 . 1 1 109 109 ARG HA H 1 4.470 0.02 . 1 . . . . 109 ARG HA . 19314 1 1250 . 1 1 109 109 ARG HB2 H 1 1.767 0.02 . 2 . . . . 109 ARG HB2 . 19314 1 1251 . 1 1 109 109 ARG HB3 H 1 1.635 0.02 . 2 . . . . 109 ARG HB3 . 19314 1 1252 . 1 1 109 109 ARG HG2 H 1 1.519 0.02 . 1 . . . . 109 ARG HG2 . 19314 1 1253 . 1 1 109 109 ARG HG3 H 1 1.519 0.02 . 1 . . . . 109 ARG HG3 . 19314 1 1254 . 1 1 109 109 ARG HD2 H 1 3.001 0.02 . 1 . . . . 109 ARG HD2 . 19314 1 1255 . 1 1 109 109 ARG HD3 H 1 3.001 0.02 . 1 . . . . 109 ARG HD3 . 19314 1 1256 . 1 1 109 109 ARG C C 13 173.697 0.4 . 1 . . . . 109 ARG C . 19314 1 1257 . 1 1 109 109 ARG CA C 13 53.916 0.4 . 1 . . . . 109 ARG CA . 19314 1 1258 . 1 1 109 109 ARG CB C 13 29.669 0.4 . 1 . . . . 109 ARG CB . 19314 1 1259 . 1 1 109 109 ARG CG C 13 26.304 0.4 . 1 . . . . 109 ARG CG . 19314 1 1260 . 1 1 109 109 ARG CD C 13 42.960 0.4 . 1 . . . . 109 ARG CD . 19314 1 1261 . 1 1 109 109 ARG N N 15 122.646 0.4 . 1 . . . . 109 ARG N . 19314 1 1262 . 1 1 110 110 PRO HA H 1 4.350 0.02 . 1 . . . . 110 PRO HA . 19314 1 1263 . 1 1 110 110 PRO HB2 H 1 2.219 0.02 . 2 . . . . 110 PRO HB2 . 19314 1 1264 . 1 1 110 110 PRO HB3 H 1 1.869 0.02 . 2 . . . . 110 PRO HB3 . 19314 1 1265 . 1 1 110 110 PRO HG2 H 1 1.955 0.02 . 2 . . . . 110 PRO HG2 . 19314 1 1266 . 1 1 110 110 PRO HG3 H 1 1.890 0.02 . 2 . . . . 110 PRO HG3 . 19314 1 1267 . 1 1 110 110 PRO HD2 H 1 3.675 0.02 . 2 . . . . 110 PRO HD2 . 19314 1 1268 . 1 1 110 110 PRO HD3 H 1 3.516 0.02 . 2 . . . . 110 PRO HD3 . 19314 1 1269 . 1 1 110 110 PRO CA C 13 62.924 0.4 . 1 . . . . 110 PRO CA . 19314 1 1270 . 1 1 110 110 PRO CB C 13 31.933 0.4 . 1 . . . . 110 PRO CB . 19314 1 1271 . 1 1 110 110 PRO CG C 13 27.310 0.4 . 1 . . . . 110 PRO CG . 19314 1 1272 . 1 1 110 110 PRO CD C 13 50.267 0.4 . 1 . . . . 110 PRO CD . 19314 1 1273 . 1 1 111 111 ALA H H 1 8.465 0.02 . 1 . . . . 111 ALA H . 19314 1 1274 . 1 1 111 111 ALA HA H 1 4.256 0.02 . 1 . . . . 111 ALA HA . 19314 1 1275 . 1 1 111 111 ALA HB1 H 1 1.364 0.02 . 1 . . . . 111 ALA HB . 19314 1 1276 . 1 1 111 111 ALA HB2 H 1 1.364 0.02 . 1 . . . . 111 ALA HB . 19314 1 1277 . 1 1 111 111 ALA HB3 H 1 1.364 0.02 . 1 . . . . 111 ALA HB . 19314 1 1278 . 1 1 111 111 ALA C C 13 176.835 0.4 . 1 . . . . 111 ALA C . 19314 1 1279 . 1 1 111 111 ALA CA C 13 52.254 0.4 . 1 . . . . 111 ALA CA . 19314 1 1280 . 1 1 111 111 ALA CB C 13 19.081 0.4 . 1 . . . . 111 ALA CB . 19314 1 1281 . 1 1 111 111 ALA N N 15 124.604 0.4 . 1 . . . . 111 ALA N . 19314 1 1282 . 1 1 112 112 ARG H H 1 7.956 0.02 . 1 . . . . 112 ARG H . 19314 1 1283 . 1 1 112 112 ARG HA H 1 4.115 0.02 . 1 . . . . 112 ARG HA . 19314 1 1284 . 1 1 112 112 ARG HB2 H 1 1.801 0.02 . 2 . . . . 112 ARG HB2 . 19314 1 1285 . 1 1 112 112 ARG HB3 H 1 1.690 0.02 . 2 . . . . 112 ARG HB3 . 19314 1 1286 . 1 1 112 112 ARG HG2 H 1 1.550 0.02 . 1 . . . . 112 ARG HG2 . 19314 1 1287 . 1 1 112 112 ARG HG3 H 1 1.550 0.02 . 1 . . . . 112 ARG HG3 . 19314 1 1288 . 1 1 112 112 ARG HD2 H 1 3.130 0.02 . 1 . . . . 112 ARG HD2 . 19314 1 1289 . 1 1 112 112 ARG HD3 H 1 3.130 0.02 . 1 . . . . 112 ARG HD3 . 19314 1 1290 . 1 1 112 112 ARG CA C 13 57.247 0.4 . 1 . . . . 112 ARG CA . 19314 1 1291 . 1 1 112 112 ARG CB C 13 31.290 0.4 . 1 . . . . 112 ARG CB . 19314 1 1292 . 1 1 112 112 ARG CG C 13 26.893 0.4 . 1 . . . . 112 ARG CG . 19314 1 1293 . 1 1 112 112 ARG CD C 13 43.354 0.4 . 1 . . . . 112 ARG CD . 19314 1 1294 . 1 1 112 112 ARG N N 15 124.971 0.4 . 1 . . . . 112 ARG N . 19314 1 stop_ save_ ######################### # Spectral peak lists # ######################### save_n.peaks _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode n.peaks _Spectral_peak_list.Entry_ID 19314 _Spectral_peak_list.ID 1 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $HR9151A.011 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 7 _Spectral_peak_list.Experiment_name '3D simutaneous 13C-aromatic,13C-aliphatic,15N edited 1H-1H 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 ; # Number of dimensions 3 #INAME 1 H1 #INAME 2 H1 #INAME 3 N15 1 8.260 1.946 121.590 0 U 1.987e+03 0.00e+00 - 0 29 965 30 0 2 8.002 2.536 116.666 0 U 1.306e+03 0.00e+00 - 0 177 996 178 0 3 8.018 5.328 113.490 0 U 6.177e+02 0.00e+00 - 0 0 0 0 0 4 8.013 4.360 113.374 0 U 6.884e+02 0.00e+00 - 0 0 0 0 0 5 8.138 7.956 124.983 0 U 1.286e+03 0.00e+00 - 0 0 0 0 0 6 8.154 1.481 124.832 0 U 1.244e+03 0.00e+00 - 0 187 975 188 0 7 7.675 6.999 112.603 0 U 1.372e+04 0.00e+00 - 0 1689 1691 1690 0 8 7.674 2.516 112.591 0 U 1.182e+03 0.00e+00 - 0 1689 1328 1690 0 9 8.361 2.129 117.645 0 U 6.723e+02 0.00e+00 - 0 0 0 0 0 10 7.006 7.668 112.602 0 U 1.361e+04 0.00e+00 - 0 1691 1689 1690 0 11 7.008 2.525 112.561 0 U 6.964e+02 0.00e+00 - 0 1691 1328 1690 0 12 8.121 8.518 120.847 0 U 7.457e+02 0.00e+00 - 0 185 107 186 0 13 8.129 4.013 121.044 0 U 8.351e+02 0.00e+00 - 0 185 916 186 0 14 8.121 2.252 120.886 0 U 1.175e+03 0.00e+00 - 0 185 1432 186 0 15 8.526 7.991 117.807 0 U 9.929e+02 0.00e+00 - 0 107 83 108 0 16 8.535 2.625 117.676 0 U 8.381e+02 0.00e+00 - 0 0 0 0 0 17 8.525 2.207 117.721 0 U 1.835e+03 0.00e+00 - 0 107 1432 108 0 18 8.521 1.958 117.747 0 U 6.245e+02 0.00e+00 - 0 107 1005 108 0 19 7.976 8.517 119.377 0 U 8.980e+02 0.00e+00 - 0 83 107 84 0 20 7.979 3.987 119.355 0 U 1.597e+03 0.00e+00 - 0 83 917 84 0 21 7.976 2.174 119.311 0 U 4.102e+03 0.00e+00 - 0 83 961 84 0 22 8.039 8.891 117.794 0 U 1.036e+03 0.00e+00 - 0 109 27 110 0 23 8.042 4.210 117.782 0 U 1.218e+03 0.00e+00 - 0 109 879 110 0 24 8.038 2.122 117.762 0 U 1.487e+03 0.00e+00 - 0 109 2054 110 0 25 8.038 1.780 117.792 0 U 1.637e+03 0.00e+00 - 0 109 1317 110 0 26 8.035 1.608 117.785 0 U 8.748e+02 0.00e+00 - 0 109 1610 110 0 27 8.891 8.022 121.948 0 U 8.301e+02 0.00e+00 - 0 27 109 28 0 28 8.890 2.250 122.001 0 U 7.567e+02 0.00e+00 - 0 27 1860 28 0 29 8.889 1.795 121.972 0 U 8.792e+02 0.00e+00 - 0 27 1317 28 0 30 8.651 8.309 122.878 0 U 1.218e+03 0.00e+00 - 0 13 65 14 0 31 8.649 3.958 122.818 0 U 1.586e+03 0.00e+00 - 0 13 898 14 0 32 8.648 2.019 122.877 0 U 1.822e+03 0.00e+00 - 0 13 955 14 0 33 8.650 1.903 122.843 0 U 9.772e+02 0.00e+00 - 0 13 1314 14 0 34 8.646 0.965 122.790 0 U 9.009e+02 0.00e+00 - 0 13 1370 14 0 35 8.320 8.643 119.691 0 U 1.142e+03 0.00e+00 - 0 65 13 66 0 36 8.324 4.375 119.693 0 U 1.274e+03 0.00e+00 - 0 65 878 66 0 37 8.324 2.820 119.705 0 U 1.911e+03 0.00e+00 - 0 65 1010 66 0 38 8.322 2.023 119.724 0 U 1.481e+03 0.00e+00 - 0 65 955 66 0 39 8.401 4.312 121.923 0 U 8.562e+02 0.00e+00 - 0 25 933 26 0 40 8.403 3.370 122.033 0 U 1.187e+03 0.00e+00 - 0 25 983 26 0 41 8.478 7.769 109.558 0 U 1.020e+03 0.00e+00 - 0 169 71 170 0 42 8.474 4.765 109.625 0 U 8.673e+02 0.00e+00 - 0 169 1970 170 0 43 8.480 1.459 109.582 0 U 1.184e+03 0.00e+00 - 0 169 1311 170 0 44 7.768 8.474 119.667 0 U 1.171e+03 0.00e+00 - 0 71 169 72 0 45 7.766 4.126 119.627 0 U 1.211e+03 0.00e+00 - 0 71 907 72 0 46 7.766 1.887 119.615 0 U 2.909e+03 0.00e+00 - 0 71 958 72 0 47 7.819 7.198 119.042 0 U 1.660e+03 0.00e+00 - 0 79 167 80 0 48 7.821 3.858 119.072 0 U 1.493e+03 0.00e+00 - 0 79 932 80 0 49 7.818 1.874 119.021 0 U 1.118e+03 0.00e+00 - 0 79 958 80 0 50 7.818 0.645 119.022 0 U 3.602e+03 0.00e+00 - 0 79 981 80 0 51 7.194 7.802 110.389 0 U 1.006e+03 0.00e+00 - 0 167 79 168 0 52 7.207 7.497 110.390 0 U 1.040e+03 0.00e+00 - 0 167 43 168 0 53 7.194 0.651 110.403 0 U 1.262e+03 0.00e+00 - 0 167 981 168 0 54 8.776 8.442 115.545 0 U 6.723e+02 0.00e+00 - 0 181 133 182 0 55 8.450 7.404 115.191 0 U 1.130e+03 0.00e+00 - 0 133 1729 134 0 56 8.450 4.526 115.230 0 U 9.634e+02 0.00e+00 - 0 133 940 134 0 57 7.402 8.442 115.268 0 U 7.728e+02 0.00e+00 - 0 1729 133 1730 0 58 7.960 4.529 123.355 0 U 2.063e+03 0.00e+00 - 0 1723 1350 1724 0 59 7.958 2.174 123.423 0 U 2.213e+03 0.00e+00 - 0 1723 1352 1724 0 60 7.959 1.467 123.375 0 U 1.844e+03 0.00e+00 - 0 1723 1715 1724 0 61 7.971 1.016 123.476 0 U 2.200e+03 0.00e+00 - 0 0 0 0 0 62 7.965 0.910 123.427 0 U 9.463e+02 0.00e+00 - 0 0 0 0 0 63 8.442 4.473 123.747 0 U 1.915e+03 0.00e+00 - 0 5 1292 6 0 64 8.446 4.254 123.801 0 U 5.992e+02 0.00e+00 - 0 0 0 0 0 65 8.452 1.804 123.830 0 U 1.340e+03 0.00e+00 - 0 0 0 0 0 66 8.440 1.507 123.771 0 U 7.296e+02 0.00e+00 - 0 1614 1388 1615 0 67 9.036 4.595 115.225 0 U 7.165e+02 0.00e+00 - 0 0 0 0 0 68 8.501 7.198 109.692 0 U 7.015e+02 0.00e+00 - 0 0 0 0 0 69 7.978 8.442 123.476 0 U 1.192e+03 0.00e+00 - 0 193 81 194 0 70 7.972 3.967 123.453 0 U 1.051e+03 0.00e+00 - 0 0 0 0 0 71 7.970 1.655 123.456 0 U 8.592e+02 0.00e+00 - 0 1723 1722 1724 0 72 8.443 8.783 119.142 0 U 1.108e+03 0.00e+00 - 0 75 69 76 0 73 8.442 8.221 119.153 0 U 1.384e+03 0.00e+00 - 0 75 125 76 0 74 8.444 3.902 119.133 0 U 1.132e+03 0.00e+00 - 0 0 0 0 0 75 8.446 2.083 119.193 0 U 2.002e+03 0.00e+00 - 0 81 972 82 0 76 8.447 1.926 119.154 0 U 3.116e+03 0.00e+00 - 0 0 0 0 0 77 8.442 0.984 119.271 0 U 7.932e+02 0.00e+00 - 0 0 0 0 0 78 8.452 0.879 119.141 0 U 7.808e+02 0.00e+00 - 0 0 0 0 0 79 8.922 4.407 112.875 0 U 9.833e+02 0.00e+00 - 0 139 943 140 0 80 8.923 4.071 112.955 0 U 1.748e+03 0.00e+00 - 0 139 1020 140 0 81 7.841 8.914 122.674 0 U 7.708e+02 0.00e+00 - 0 0 0 0 0 82 7.847 4.489 122.637 0 U 9.833e+02 0.00e+00 - 0 15 885 16 0 83 7.838 4.041 122.637 0 U 8.431e+02 0.00e+00 - 0 15 1020 16 0 84 7.838 3.518 122.635 0 U 9.627e+02 0.00e+00 - 0 15 949 16 0 85 7.844 3.360 122.573 0 U 1.061e+03 0.00e+00 - 0 15 1284 16 0 86 8.671 3.508 121.388 0 U 8.311e+02 0.00e+00 - 0 0 0 0 0 87 8.665 0.888 121.499 0 U 9.478e+02 0.00e+00 - 0 0 0 0 0 88 8.922 8.228 119.817 0 U 7.738e+02 0.00e+00 - 0 59 125 60 0 89 8.914 4.265 119.874 0 U 8.331e+02 0.00e+00 - 0 59 924 60 0 90 8.922 3.937 119.852 0 U 1.007e+03 0.00e+00 - 0 59 1885 60 0 91 8.926 3.231 119.835 0 U 1.177e+03 0.00e+00 - 0 59 1282 60 0 92 8.918 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- 0 49 1224 50 0 315 7.821 2.203 120.324 0 U 1.965e+03 0.00e+00 - 0 49 1013 50 0 316 7.823 1.972 120.329 0 U 1.299e+03 0.00e+00 - 0 49 989 50 0 317 6.827 7.310 111.437 0 U 1.134e+04 0.00e+00 - 0 1687 1686 1688 0 318 7.428 7.790 119.790 0 U 1.589e+03 0.00e+00 - 0 0 0 0 0 319 7.431 3.706 119.720 0 U 8.643e+02 0.00e+00 - 0 63 921 64 0 320 7.436 1.736 119.842 0 U 1.063e+03 0.00e+00 - 0 63 1033 64 0 321 7.429 1.162 119.752 0 U 8.341e+02 0.00e+00 - 0 63 1393 64 0 322 7.769 8.034 117.076 0 U 1.198e+03 0.00e+00 - 0 117 115 118 0 323 7.771 0.934 117.104 0 U 2.897e+03 0.00e+00 - 0 0 0 0 0 324 8.036 8.304 117.226 0 U 1.051e+03 0.00e+00 - 0 115 105 116 0 325 8.032 3.859 117.210 0 U 7.926e+02 0.00e+00 - 0 115 915 116 0 326 8.039 2.121 117.264 0 U 8.764e+02 0.00e+00 - 0 115 980 116 0 327 8.037 1.860 117.237 0 U 1.371e+03 0.00e+00 - 0 115 960 116 0 328 8.037 1.633 117.227 0 U 9.957e+02 0.00e+00 - 0 0 0 0 0 329 8.032 0.921 117.161 0 U 9.861e+02 0.00e+00 - 0 0 0 0 0 330 8.311 8.017 118.060 0 U 1.563e+03 0.00e+00 - 0 0 0 0 0 331 8.314 3.961 118.048 0 U 1.285e+03 0.00e+00 - 0 0 0 0 0 332 8.315 2.123 118.069 0 U 1.164e+03 0.00e+00 - 0 105 1023 106 0 333 8.313 1.964 118.066 0 U 1.143e+03 0.00e+00 - 0 105 1002 106 0 334 8.316 1.750 118.069 0 U 1.140e+03 0.00e+00 - 0 0 0 0 0 335 8.002 8.500 121.910 0 U 1.056e+03 0.00e+00 - 0 31 101 32 0 336 7.996 8.315 121.906 0 U 7.627e+02 0.00e+00 - 0 31 105 32 0 337 8.001 3.668 121.855 0 U 6.522e+02 0.00e+00 - 0 0 0 0 0 338 7.994 1.965 121.799 0 U 7.366e+02 0.00e+00 - 0 31 1002 32 0 339 8.003 1.708 121.884 0 U 1.032e+03 0.00e+00 - 0 31 1019 32 0 340 8.500 7.989 118.096 0 U 8.523e+02 0.00e+00 - 0 101 31 102 0 341 8.509 7.579 118.140 0 U 1.059e+03 0.00e+00 - 0 0 0 0 0 342 8.503 3.847 118.196 0 U 9.805e+02 0.00e+00 - 0 0 0 0 0 343 8.499 1.933 118.040 0 U 1.043e+03 0.00e+00 - 0 101 973 102 0 344 8.500 1.694 118.108 0 U 1.565e+03 0.00e+00 - 0 0 0 0 0 345 8.500 1.380 118.113 0 U 9.748e+02 0.00e+00 - 0 101 1240 102 0 346 8.504 0.872 118.112 0 U 1.074e+03 0.00e+00 - 0 101 1230 102 0 347 7.585 1.954 119.231 0 U 2.347e+03 0.00e+00 - 0 0 0 0 0 348 7.587 1.711 119.279 0 U 1.132e+03 0.00e+00 - 0 77 1233 78 0 349 7.583 0.860 119.228 0 U 1.662e+03 0.00e+00 - 0 0 0 0 0 350 7.619 3.576 121.553 0 U 1.043e+03 0.00e+00 - 0 37 942 38 0 351 7.621 1.984 121.592 0 U 2.469e+03 0.00e+00 - 0 0 0 0 0 352 7.620 0.884 121.576 0 U 1.007e+03 0.00e+00 - 0 37 1502 38 0 353 7.599 4.280 108.846 0 U 7.276e+02 0.00e+00 - 0 1843 927 174 0 354 7.586 1.380 108.776 0 U 1.132e+03 0.00e+00 - 0 0 0 0 0 355 7.584 0.975 108.771 0 U 8.712e+02 0.00e+00 - 0 1843 1239 174 0 356 7.593 0.800 108.806 0 U 7.898e+02 0.00e+00 - 0 0 0 0 0 357 6.764 3.538 115.755 0 U 1.946e+03 0.00e+00 - 0 131 926 132 0 358 6.767 0.597 115.833 0 U 6.432e+02 0.00e+00 - 0 131 1269 132 0 359 8.471 4.342 124.616 0 U 2.901e+03 0.00e+00 - 0 3 1401 4 0 360 8.465 1.869 124.616 0 U 6.781e+02 0.00e+00 - 0 3 1404 4 0 361 8.470 1.356 124.609 0 U 1.926e+03 0.00e+00 - 0 3 968 4 0 362 7.955 4.253 124.977 0 U 6.549e+03 0.00e+00 - 0 1 873 2 0 363 7.956 4.112 124.968 0 U 2.344e+03 0.00e+00 - 0 1 1658 2 0 364 7.953 1.798 124.946 0 U 1.494e+03 0.00e+00 - 0 1 1662 2 0 365 7.959 1.683 124.990 0 U 2.071e+03 0.00e+00 - 0 1 1663 2 0 366 7.956 1.539 124.984 0 U 2.171e+03 0.00e+00 - 0 1 1660 2 0 367 7.956 1.356 124.964 0 U 2.060e+03 0.00e+00 - 0 1 968 2 0 368 6.767 1.198 115.818 0 U 5.075e+02 0.00e+00 - 0 0 0 0 0 369 6.767 2.914 115.818 0 U 5.630e+02 0.00e+00 - 0 131 1841 132 0 370 6.767 3.237 115.818 0 U 5.189e+02 0.00e+00 - 0 131 1840 132 0 371 6.767 7.859 115.818 0 U 5.751e+02 0.00e+00 - 0 131 23 132 0 372 8.693 3.958 122.918 0 U 6.973e+02 0.00e+00 - 0 0 0 0 0 373 8.320 3.046 121.478 0 U 4.869e+02 0.00e+00 - 0 0 0 0 0 374 7.991 6.725 117.014 0 U 5.843e+02 0.00e+00 - 0 0 0 0 0 375 7.991 3.118 117.014 0 U 7.939e+02 0.00e+00 - 0 0 0 0 0 376 7.678 3.191 118.017 0 U 6.089e+02 0.00e+00 - 0 103 1741 104 0 377 7.208 3.846 110.243 0 U 6.311e+02 0.00e+00 - 0 167 932 168 0 378 7.428 -0.012 119.790 0 U 5.422e+02 0.00e+00 - 0 63 1391 64 0 379 7.428 0.162 119.790 0 U 6.642e+02 0.00e+00 - 0 63 1394 64 0 380 7.428 0.937 119.790 0 U 4.713e+02 0.00e+00 - 0 0 0 0 0 381 7.428 1.347 119.790 0 U 5.125e+02 0.00e+00 - 0 63 993 64 0 383 8.135 4.163 124.884 0 U 4.761e+02 0.00e+00 - 0 0 0 0 0 384 8.358 8.109 117.648 0 U 5.562e+02 0.00e+00 - 0 0 0 0 0 385 8.889 0.807 121.972 0 U 5.438e+02 0.00e+00 - 0 0 0 0 0 386 8.648 8.898 122.859 0 U 9.932e+02 0.00e+00 - 0 13 27 14 0 387 8.322 2.724 119.701 0 U 1.374e+03 0.00e+00 - 0 65 985 66 0 388 8.478 3.409 109.582 0 U 5.296e+02 0.00e+00 - 0 169 1842 170 0 390 7.765 1.491 119.629 0 U 6.099e+02 0.00e+00 - 0 71 1311 72 0 391 7.487 7.179 120.854 0 U 7.859e+02 0.00e+00 - 0 43 167 44 0 392 7.487 2.277 120.854 0 U 9.591e+02 0.00e+00 - 0 43 1438 44 0 393 8.776 4.582 115.549 0 U 5.189e+02 0.00e+00 - 0 181 928 182 0 395 8.450 3.976 115.211 0 U 6.783e+02 0.00e+00 - 0 133 1303 134 0 396 8.232 8.437 116.358 0 U 1.008e+03 0.00e+00 - 0 125 75 126 0 397 6.502 7.332 112.022 0 U 6.241e+02 0.00e+00 - 0 1693 1178 1694 0 398 6.866 7.301 112.022 0 U 7.877e+02 0.00e+00 - 0 1692 1178 1694 0 399 8.788 0.770 119.692 0 U 7.322e+02 0.00e+00 - 0 69 1496 70 0 401 8.788 0.978 119.692 0 U 7.185e+02 0.00e+00 - 0 0 0 0 0 402 8.783 8.442 119.686 0 U 7.135e+02 0.00e+00 - 0 69 75 70 0 403 8.792 3.890 119.693 0 U 5.544e+02 0.00e+00 - 0 69 900 70 0 404 8.792 3.487 119.693 0 U 6.006e+02 0.00e+00 - 0 0 0 0 0 405 7.654 3.923 118.036 0 U 5.786e+02 0.00e+00 - 0 0 0 0 0 406 7.654 2.037 118.036 0 U 5.822e+02 0.00e+00 - 0 97 1506 98 0 407 7.650 8.785 118.039 0 U 5.694e+02 0.00e+00 - 0 97 69 98 0 408 8.554 4.140 121.613 0 U 8.230e+02 0.00e+00 - 0 33 876 34 0 409 8.517 8.673 121.167 0 U 1.174e+03 0.00e+00 - 0 191 111 192 0 410 8.517 8.333 121.167 0 U 1.152e+03 0.00e+00 - 0 191 55 192 0 411 8.270 8.098 116.478 0 U 1.020e+03 0.00e+00 - 0 121 57 122 0 412 8.270 1.067 116.478 0 U 5.746e+02 0.00e+00 - 0 121 1484 122 0 413 8.270 0.947 116.478 0 U 6.113e+02 0.00e+00 - 0 121 1370 122 0 414 8.563 1.882 120.441 0 U 6.963e+02 0.00e+00 - 0 175 1491 176 0 415 8.393 8.259 114.162 0 U 1.123e+03 0.00e+00 - 0 0 0 0 0 416 8.393 0.647 114.162 0 U 6.331e+02 0.00e+00 - 0 135 1185 136 0 417 8.267 8.393 121.635 0 U 1.164e+03 0.00e+00 - 0 29 135 30 0 418 8.003 7.871 116.627 0 U 1.804e+03 0.00e+00 - 0 0 0 0 0 419 7.727 7.860 120.157 0 U 6.693e+02 0.00e+00 - 0 67 171 68 0 420 7.703 7.838 119.126 0 U 8.492e+02 0.00e+00 - 0 87 23 88 0 421 7.849 7.982 122.155 0 U 7.979e+02 0.00e+00 - 0 23 1931 24 0 422 7.854 1.020 122.155 0 U 5.644e+02 0.00e+00 - 0 0 0 0 0 423 8.318 8.117 120.863 0 U 7.819e+02 0.00e+00 - 0 45 51 46 0 424 7.427 2.240 110.786 0 U 5.942e+02 0.00e+00 - 0 1697 1201 1696 0 425 7.158 8.372 111.196 0 U 6.743e+02 0.00e+00 - 0 870 85 868 0 426 7.080 8.358 111.196 0 U 5.466e+02 0.00e+00 - 0 869 85 868 0 427 7.853 8.093 119.584 0 U 8.321e+02 0.00e+00 - 0 73 93 74 0 428 8.294 8.402 123.278 0 U 1.233e+03 0.00e+00 - 0 11 61 12 0 429 7.935 8.285 114.067 0 U 5.573e+02 0.00e+00 - 0 137 11 138 0 430 7.935 7.092 114.067 0 U 5.729e+02 0.00e+00 - 0 137 1253 138 0 431 7.385 7.944 115.784 0 U 5.800e+02 0.00e+00 - 0 127 137 128 0 432 7.385 7.742 115.784 0 U 4.954e+02 0.00e+00 - 0 127 113 128 0 433 7.760 3.684 117.069 0 U 6.753e+02 0.00e+00 - 0 0 0 0 0 434 7.776 3.332 117.083 0 U 6.042e+02 0.00e+00 - 0 117 920 118 0 435 8.621 7.829 112.405 0 U 6.392e+02 0.00e+00 - 0 145 49 146 0 436 7.429 3.177 119.769 0 U 5.587e+02 0.00e+00 - 0 63 1358 64 0 437 8.036 7.778 117.226 0 U 8.599e+02 0.00e+00 - 0 115 117 116 0 438 8.314 1.509 118.063 0 U 7.033e+02 0.00e+00 - 0 0 0 0 0 439 7.996 1.048 121.903 0 U 5.971e+02 0.00e+00 - 0 31 998 32 0 440 8.501 0.796 118.111 0 U 8.526e+02 0.00e+00 - 0 0 0 0 0 441 7.584 8.486 119.230 0 U 6.191e+02 0.00e+00 - 0 77 101 78 0 442 7.584 3.684 119.230 0 U 6.617e+02 0.00e+00 - 0 0 0 0 0 443 7.584 3.837 119.230 0 U 4.805e+02 0.00e+00 - 0 0 0 0 0 444 7.956 8.083 124.971 0 U 1.390e+03 0.00e+00 - 0 0 0 0 0 445 8.164 4.150 124.884 0 U 6.057e+02 0.00e+00 - 0 0 0 0 0 446 7.935 3.226 114.067 0 U 5.556e+02 0.00e+00 - 0 137 1030 138 0 447 8.401 3.441 122.005 0 U 7.058e+02 0.00e+00 - 0 25 1842 26 0 448 8.889 2.092 121.972 0 U 5.958e+02 0.00e+00 - 0 27 1543 28 0 449 7.776 1.726 117.087 0 U 6.422e+02 0.00e+00 - 0 117 1033 118 0 450 7.776 1.348 117.087 0 U 4.869e+02 0.00e+00 - 0 117 993 118 0 451 8.318 2.180 120.863 0 U 8.409e+02 0.00e+00 - 0 45 1930 46 0 452 7.758 4.533 117.373 0 U 7.025e+02 0.00e+00 - 0 113 1593 114 0 454 7.200 6.557 110.536 0 U 7.467e+02 0.00e+00 - 0 167 1666 168 0 455 7.317 2.528 111.438 0 U 5.800e+02 0.00e+00 - 0 1686 1223 1688 0 457 8.232 8.923 116.358 0 U 5.011e+02 0.00e+00 - 0 125 59 126 0 459 8.923 8.661 119.825 0 U 4.656e+02 0.00e+00 - 0 59 41 60 0 460 8.923 8.800 119.825 0 U 5.805e+02 0.00e+00 - 0 59 69 60 0 461 8.920 2.314 121.920 0 U 6.063e+02 0.00e+00 - 0 0 0 0 0 464 8.917 4.174 122.077 0 U 7.648e+02 0.00e+00 - 0 0 0 0 0 465 8.393 1.583 114.162 0 U 5.132e+02 0.00e+00 - 0 135 1008 136 0 466 8.889 1.877 121.972 0 U 5.133e+02 0.00e+00 - 0 27 1314 28 0 467 8.017 1.468 113.323 0 U 5.928e+02 0.00e+00 - 0 208 1388 209 0 468 7.758 3.125 117.373 0 U 6.291e+02 0.00e+00 - 0 113 1955 114 0 471 8.045 3.996 117.634 0 U 6.800e+02 0.00e+00 - 0 0 0 0 0 472 7.422 3.995 119.726 0 U 6.191e+02 0.00e+00 - 0 63 897 64 0 473 8.270 3.940 116.478 0 U 5.853e+02 0.00e+00 - 0 0 0 0 0 474 7.487 7.606 120.854 0 U 6.070e+02 0.00e+00 - 0 43 1868 44 0 475 7.485 0.698 120.855 0 U 5.104e+02 0.00e+00 - 0 0 0 0 0 476 7.191 3.169 110.392 0 U 5.836e+02 0.00e+00 - 0 0 0 0 0 477 8.889 8.629 121.972 0 U 7.638e+02 0.00e+00 - 0 0 0 0 0 478 8.660 4.157 122.828 0 U 6.141e+02 0.00e+00 - 0 0 0 0 0 479 8.242 4.643 122.753 0 U 4.053e+02 0.00e+00 - 0 0 0 0 0 480 8.242 4.693 122.753 0 U 3.889e+02 0.00e+00 - 0 0 0 0 0 ; 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 H 1 all . 8251 . . . 19314 1 2 H 1 all . 8251 . . . 19314 1 3 N 15 amide . 1420 . . . 19314 1 stop_ save_ save_cali.peaks _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode cali.peaks _Spectral_peak_list.Entry_ID 19314 _Spectral_peak_list.ID 2 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $HR9151A.011 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 7 _Spectral_peak_list.Experiment_name '3D simutaneous 13C-aromatic,13C-aliphatic,15N edited 1H-1H 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 ; # Number of dimensions 3 #INAME 1 H1 #INAME 2 H1 #INAME 3 C13 1 1.810 4.264 32.792 0 U -1.102e+03 0.00e+00 - 0 1623 1620 1621 0 2 1.478 0.902 24.988 0 U -8.079e+02 0.00e+00 - 0 1211 1495 1209 0 3 1.719 0.844 29.312 0 U -2.818e+03 0.00e+00 - 0 0 0 0 0 4 1.484 8.476 18.406 0 U -1.101e+03 0.00e+00 - 0 1388 1614 1389 0 5 4.356 1.488 53.660 0 U 4.460e+03 0.00e+00 - 0 1387 1388 1386 0 6 1.246 2.101 22.058 0 U -1.936e+03 0.00e+00 - 0 1331 1543 1330 0 7 4.361 1.234 68.904 0 U 1.688e+03 0.00e+00 - 0 967 1331 1085 0 8 4.193 1.242 63.894 0 U 1.294e+03 0.00e+00 - 0 938 1331 821 0 9 4.163 1.478 54.792 0 U 3.998e+03 0.00e+00 - 0 941 975 815 0 10 4.193 2.126 58.671 0 U 2.758e+03 0.00e+00 - 0 0 0 0 0 11 2.098 4.177 28.491 0 U -1.509e+03 0.00e+00 - 0 1326 937 1080 0 12 2.541 7.489 33.539 0 U -2.955e+03 0.00e+00 - 0 1218 123 1217 0 13 2.167 4.181 28.791 0 U -1.491e+03 0.00e+00 - 0 966 937 1080 0 14 2.393 4.182 34.326 0 U -1.355e+03 0.00e+00 - 0 1329 937 1327 0 15 2.108 3.817 16.537 0 U -2.073e+03 0.00e+00 - 0 0 0 0 0 16 2.110 2.638 16.515 0 U -2.340e+03 0.00e+00 - 0 1543 1859 1544 0 17 2.109 1.485 16.524 0 U -2.070e+03 0.00e+00 - 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58.820 0 U 1.173e+03 0.00e+00 - 0 0 0 0 0 1031 0.608 4.039 17.975 0 U -6.915e+02 0.00e+00 - 0 1269 880 1268 0 1032 4.402 0.889 61.507 0 U 7.246e+02 0.00e+00 - 0 0 0 0 0 1033 1.518 3.938 28.004 0 U -1.087e+03 0.00e+00 - 0 1871 939 1633 0 1034 1.518 3.245 28.004 0 U -1.377e+03 0.00e+00 - 0 1871 1635 1633 0 1035 1.518 2.017 28.004 0 U -1.313e+03 0.00e+00 - 0 1871 1024 1633 0 1036 1.518 1.896 28.004 0 U -4.551e+03 0.00e+00 - 0 1871 1636 1633 0 1037 3.262 1.896 43.134 0 U -1.737e+03 0.00e+00 - 0 1635 1636 1634 0 1038 3.262 2.017 43.134 0 U -1.919e+03 0.00e+00 - 0 1635 1024 1634 0 1039 4.488 1.824 62.625 0 U 1.521e+03 0.00e+00 - 0 0 0 0 0 1040 4.488 2.294 62.625 0 U 1.306e+03 0.00e+00 - 0 1292 1848 1293 0 1041 4.579 2.651 55.743 0 U 1.395e+03 0.00e+00 - 0 928 995 1305 0 1042 0.807 4.151 23.070 0 U -1.979e+03 0.00e+00 - 0 1880 875 1876 0 1043 1.932 2.533 29.073 0 U -8.641e+02 0.00e+00 - 0 1927 1929 1650 0 1044 3.881 0.797 60.025 0 U 9.250e+02 0.00e+00 - 0 0 0 0 0 1045 2.211 8.312 36.634 0 U -8.969e+02 0.00e+00 - 0 1930 45 1928 0 1046 3.235 7.935 37.740 0 U -6.292e+02 0.00e+00 - 0 1030 137 1103 0 1047 3.060 7.935 37.740 0 U -6.553e+02 0.00e+00 - 0 997 137 1103 0 1048 3.235 4.393 37.740 0 U -7.988e+02 0.00e+00 - 0 1030 925 1103 0 1049 4.407 3.060 59.266 0 U 1.173e+03 0.00e+00 - 0 925 997 803 0 1050 4.407 3.198 59.266 0 U 1.319e+03 0.00e+00 - 0 925 1030 803 0 1051 3.344 3.699 67.439 0 U 7.326e+02 0.00e+00 - 0 920 921 792 0 1052 3.213 7.787 43.111 0 U -6.363e+02 0.00e+00 - 0 1310 71 1309 0 1053 2.210 2.528 27.684 0 U -1.480e+03 0.00e+00 - 0 1013 1223 1078 0 1054 1.635 3.977 29.224 0 U -8.082e+02 0.00e+00 - 0 1247 897 1245 0 1055 1.522 3.959 29.661 0 U -7.394e+02 0.00e+00 - 0 1867 881 1864 0 1056 1.528 4.470 26.310 0 U -6.714e+02 0.00e+00 - 0 1471 944 1470 0 1057 1.001 7.952 20.777 0 U -7.753e+02 0.00e+00 - 0 1287 193 1285 0 1058 3.928 3.255 32.810 0 U -6.129e+02 0.00e+00 - 0 0 0 0 0 1059 4.245 4.758 68.479 0 U 8.781e+02 0.00e+00 - 0 971 1970 1074 0 1060 0.977 3.840 22.741 0 U -1.408e+03 0.00e+00 - 0 1450 930 1448 0 1061 2.427 1.918 31.785 0 U -2.178e+03 0.00e+00 - 0 0 0 0 0 1062 2.427 2.038 31.785 0 U -2.299e+03 0.00e+00 - 0 0 0 0 0 1063 2.502 2.040 31.785 0 U -2.353e+03 0.00e+00 - 0 0 0 0 0 1064 2.502 1.907 31.785 0 U -2.113e+03 0.00e+00 - 0 0 0 0 0 1065 3.414 4.352 50.275 0 U 5.651e+02 0.00e+00 - 0 0 0 0 0 1066 3.414 3.493 50.275 0 U 8.059e+02 0.00e+00 - 0 0 0 0 0 1067 3.414 3.677 50.275 0 U 9.065e+02 0.00e+00 - 0 1907 1906 1905 0 1068 3.754 4.310 66.465 0 U 6.814e+02 0.00e+00 - 0 889 969 795 0 1069 2.288 4.173 35.846 0 U -8.155e+02 0.00e+00 - 0 1322 937 1320 0 1070 4.203 6.710 61.348 0 U 1.215e+03 0.00e+00 - 0 892 1671 744 0 1071 4.203 3.241 61.348 0 U 1.029e+03 0.00e+00 - 0 892 1840 744 0 1072 4.180 7.236 61.323 0 U 1.115e+03 0.00e+00 - 0 1937 1945 1936 0 1073 4.479 2.011 55.595 0 U 8.633e+02 0.00e+00 - 0 0 0 0 0 1074 1.519 8.200 26.304 0 U -7.266e+02 0.00e+00 - 0 1471 17 1470 0 1075 2.950 8.026 42.301 0 U -6.066e+02 0.00e+00 - 0 0 0 0 0 1076 2.724 5.961 40.267 0 U -4.569e+02 0.00e+00 - 0 0 0 0 0 1077 2.724 8.811 40.267 0 U -5.257e+02 0.00e+00 - 0 0 0 0 0 1078 2.651 4.579 40.510 0 U -6.563e+02 0.00e+00 - 0 995 928 1040 0 1079 3.200 8.114 37.400 0 U -6.935e+02 0.00e+00 - 0 950 51 1093 0 1080 0.952 3.806 25.681 0 U -9.551e+02 0.00e+00 - 0 1370 908 1483 0 1081 1.747 2.993 26.311 0 U -8.801e+02 0.00e+00 - 0 1989 1861 1863 0 1082 4.113 6.701 62.310 0 U 9.122e+02 0.00e+00 - 0 891 1779 761 0 1083 4.113 8.351 62.310 0 U 8.623e+02 0.00e+00 - 0 0 0 0 0 1084 3.959 0.952 58.383 0 U 8.530e+02 0.00e+00 - 0 922 1370 762 0 1085 3.959 1.048 58.383 0 U 1.026e+03 0.00e+00 - 0 922 1484 762 0 1086 4.390 2.287 63.515 0 U 2.346e+03 0.00e+00 - 0 1708 1705 1707 0 1087 3.666 4.365 50.233 0 U 5.254e+02 0.00e+00 - 0 0 0 0 0 1088 2.135 7.477 34.659 0 U -5.959e+02 0.00e+00 - 0 1441 43 1439 0 1089 2.656 1.031 36.598 0 U -6.915e+02 0.00e+00 - 0 1324 1484 1323 0 1090 2.222 0.850 36.643 0 U -7.890e+02 0.00e+00 - 0 1325 1880 1323 0 1091 2.222 0.952 36.643 0 U -5.451e+02 0.00e+00 - 0 0 0 0 0 1092 2.646 8.514 36.570 0 U -7.306e+02 0.00e+00 - 0 1324 107 1323 0 1093 2.503 0.820 36.859 0 U -8.787e+02 0.00e+00 - 0 1259 1460 1257 0 1094 2.503 8.412 36.859 0 U -1.078e+03 0.00e+00 - 0 1259 91 1257 0 1095 2.503 3.919 36.859 0 U -9.474e+02 0.00e+00 - 0 1259 884 1257 0 1096 2.503 3.947 36.859 0 U -6.267e+02 0.00e+00 - 0 1259 884 1257 0 1097 2.179 0.797 36.859 0 U -6.717e+02 0.00e+00 - 0 1258 1460 1257 0 1098 0.754 0.903 26.442 0 U -9.316e+03 0.00e+00 - 0 0 0 0 0 1099 0.680 7.215 8.937 0 U -9.457e+02 0.00e+00 - 0 1192 1669 1193 0 1100 0.680 7.126 8.937 0 U -1.148e+03 0.00e+00 - 0 1192 1777 1193 0 1101 1.041 7.126 21.920 0 U -7.537e+02 0.00e+00 - 0 0 0 0 0 1102 1.190 0.852 24.606 0 U -7.998e+03 0.00e+00 - 0 0 0 0 0 1103 1.190 4.162 24.606 0 U -6.742e+02 0.00e+00 - 0 1363 931 1362 0 1104 1.190 4.281 24.606 0 U -6.162e+02 0.00e+00 - 0 1363 1737 1362 0 1105 4.520 3.976 59.163 0 U 1.592e+03 0.00e+00 - 0 940 1303 801 0 1106 4.520 3.857 59.163 0 U 1.158e+03 0.00e+00 - 0 940 1304 801 0 1107 3.976 4.500 64.521 0 U 1.657e+03 0.00e+00 - 0 1303 940 1041 0 1108 3.976 3.857 64.521 0 U 5.287e+03 0.00e+00 - 0 1303 1304 1041 0 1109 4.037 4.143 61.673 0 U 9.634e+02 0.00e+00 - 0 880 1272 802 0 1110 4.037 3.814 61.673 0 U 1.541e+03 0.00e+00 - 0 880 1996 802 0 1111 4.037 8.268 61.673 0 U 6.834e+02 0.00e+00 - 0 880 29 802 0 1112 3.962 4.416 63.806 0 U 3.116e+03 0.00e+00 - 0 0 0 0 0 1113 3.962 8.115 63.806 0 U 5.771e+02 0.00e+00 - 0 0 0 0 0 1114 3.962 8.173 63.806 0 U 5.176e+02 0.00e+00 - 0 0 0 0 0 1115 4.416 3.962 59.494 0 U 1.567e+03 0.00e+00 - 0 0 0 0 0 1116 4.021 3.657 68.606 0 U 6.582e+02 0.00e+00 - 0 1338 890 1076 0 1117 4.494 3.370 60.899 0 U 1.216e+03 0.00e+00 - 0 885 1284 740 0 1118 4.245 3.830 68.479 0 U 2.193e+03 0.00e+00 - 0 971 901 1074 0 1119 1.027 8.450 22.297 0 U -2.351e+02 0.00e+00 - 0 0 0 0 0 1120 1.030 8.436 22.020 0 U -6.791e+02 0.00e+00 - 0 0 0 0 0 1121 2.516 3.866 34.683 0 U -6.553e+02 0.00e+00 - 0 0 0 0 0 1122 3.679 0.816 66.215 0 U 1.150e+03 0.00e+00 - 0 890 1460 805 0 1123 4.022 0.834 68.557 0 U 5.691e+02 0.00e+00 - 0 1338 1460 1076 0 1125 1.102 1.481 27.879 0 U -9.880e+02 0.00e+00 - 0 0 0 0 0 1126 1.102 1.978 27.879 0 U -1.369e+03 0.00e+00 - 0 0 0 0 0 1127 1.102 2.140 27.879 0 U -2.359e+03 0.00e+00 - 0 0 0 0 0 1128 1.339 0.713 27.105 0 U -7.957e+02 0.00e+00 - 0 0 0 0 0 1129 2.152 2.495 28.728 0 U -1.086e+03 0.00e+00 - 0 0 0 0 0 1130 2.495 2.002 36.709 0 U -1.868e+03 0.00e+00 - 0 0 0 0 0 1131 2.001 1.692 28.964 0 U -1.820e+03 0.00e+00 - 0 0 0 0 0 1132 1.484 2.114 18.406 0 U -1.820e+03 0.00e+00 - 0 0 0 0 0 1133 4.015 2.645 59.394 0 U 8.946e+02 0.00e+00 - 0 0 0 0 0 1134 1.472 3.930 23.453 0 U -1.898e+03 0.00e+00 - 0 0 0 0 0 1135 2.233 0.929 29.015 0 U -6.423e+02 0.00e+00 - 0 0 0 0 0 1136 1.198 0.900 29.015 0 U -9.012e+02 0.00e+00 - 0 0 0 0 0 1137 1.198 3.525 29.015 0 U -5.205e+02 0.00e+00 - 0 0 0 0 0 1138 1.198 8.684 29.015 0 U -5.115e+02 0.00e+00 - 0 0 0 0 0 1139 3.868 7.191 54.036 0 U 5.921e+02 0.00e+00 - 0 981 167 1035 0 1140 1.916 4.711 32.044 0 U -6.754e+02 0.00e+00 - 0 0 0 0 0 1141 1.916 3.667 32.044 0 U -6.962e+02 0.00e+00 - 0 0 0 0 0 1142 2.037 4.708 32.044 0 U -4.980e+02 0.00e+00 - 0 0 0 0 0 1143 2.435 4.726 31.785 0 U -6.087e+02 0.00e+00 - 0 0 0 0 0 1144 1.916 2.439 32.044 0 U -1.357e+03 0.00e+00 - 0 0 0 0 0 1145 1.916 2.506 32.044 0 U -1.608e+03 0.00e+00 - 0 0 0 0 0 1146 1.767 2.973 29.669 0 U -1.499e+03 0.00e+00 - 0 0 0 0 0 1147 3.001 1.767 42.960 0 U -1.407e+03 0.00e+00 - 0 0 0 0 0 1148 1.910 1.288 26.995 0 U -6.985e+02 0.00e+00 - 0 0 0 0 0 1149 1.910 0.714 26.995 0 U -1.096e+03 0.00e+00 - 0 0 0 0 0 1150 1.910 0.864 26.995 0 U -9.397e+02 0.00e+00 - 0 0 0 0 0 1151 0.922 2.734 24.374 0 U -6.939e+02 0.00e+00 - 0 0 0 0 0 1152 1.687 8.501 27.124 0 U -6.222e+02 0.00e+00 - 0 0 0 0 0 1153 1.687 0.869 27.124 0 U -1.353e+03 0.00e+00 - 0 0 0 0 0 1154 1.687 0.782 27.124 0 U -4.341e+02 0.00e+00 - 0 0 0 0 0 1155 3.837 0.739 57.707 0 U 6.281e+02 0.00e+00 - 0 0 0 0 0 1156 1.627 1.048 27.128 0 U -1.243e+03 0.00e+00 - 0 0 0 0 0 1157 1.627 0.952 27.128 0 U -1.334e+03 0.00e+00 - 0 0 0 0 0 1158 2.475 4.271 39.954 0 U -5.101e+02 0.00e+00 - 0 0 0 0 0 1159 2.475 0.900 39.954 0 U -5.761e+02 0.00e+00 - 0 0 0 0 0 1160 4.271 2.475 57.153 0 U 8.781e+02 0.00e+00 - 0 0 0 0 0 1163 0.274 0.717 22.800 0 U -4.441e+02 0.00e+00 - 0 0 0 0 0 1164 1.549 8.445 41.009 0 U -4.322e+02 0.00e+00 - 0 0 0 0 0 1165 1.549 4.463 41.009 0 U -3.495e+02 0.00e+00 - 0 0 0 0 0 1166 3.125 0.951 25.865 0 U -5.101e+02 0.00e+00 - 0 0 0 0 0 1167 3.921 2.495 59.679 0 U 6.091e+02 0.00e+00 - 0 0 0 0 0 1168 3.562 0.890 50.313 0 U 6.402e+02 0.00e+00 - 0 0 0 0 0 1169 0.977 1.301 22.741 0 U -3.146e+03 0.00e+00 - 0 0 0 0 0 1170 4.222 1.767 59.186 0 U 9.662e+02 0.00e+00 - 0 0 0 0 0 1171 4.222 8.038 59.186 0 U 5.153e+02 0.00e+00 - 0 0 0 0 0 1172 1.931 3.549 29.342 0 U -6.734e+02 0.00e+00 - 0 0 0 0 0 1173 1.763 0.828 29.317 0 U -1.056e+03 0.00e+00 - 0 0 0 0 0 1174 1.592 4.222 25.619 0 U -6.208e+02 0.00e+00 - 0 0 0 0 0 1175 4.222 2.120 59.186 0 U 1.305e+03 0.00e+00 - 0 0 0 0 0 1176 3.100 4.608 30.929 0 U -1.552e+03 0.00e+00 - 0 0 0 0 0 1177 2.056 2.428 16.945 0 U -2.496e+03 0.00e+00 - 0 0 0 0 0 1178 2.056 2.502 16.945 0 U -1.867e+03 0.00e+00 - 0 0 0 0 0 1179 2.053 4.710 16.945 0 U -7.045e+02 0.00e+00 - 0 0 0 0 0 1180 1.989 0.684 38.102 0 U -5.704e+02 0.00e+00 - 0 0 0 0 0 1181 1.989 0.814 38.102 0 U -9.830e+02 0.00e+00 - 0 0 0 0 0 1182 1.989 0.908 38.102 0 U -1.031e+03 0.00e+00 - 0 0 0 0 0 1183 1.989 7.608 38.102 0 U -7.720e+02 0.00e+00 - 0 0 0 0 0 1184 2.150 1.357 37.945 0 U -6.030e+02 0.00e+00 - 0 0 0 0 0 1185 1.959 3.954 37.855 0 U -5.647e+02 0.00e+00 - 0 0 0 0 0 ; 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 H 1 all . 8251 . . . 19314 2 2 H 1 all . 8251 . . . 19314 2 3 C 13 cali . 8304 . . . 19314 2 stop_ save_ save_caro.peaks _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode caro.peaks _Spectral_peak_list.Entry_ID 19314 _Spectral_peak_list.ID 3 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $HR9151A.011 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 7 _Spectral_peak_list.Experiment_name '3D simutaneous 13C-aromatic,13C-aliphatic,15N edited 1H-1H 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 ; # Number of dimensions 3 #INAME 1 H1 #INAME 2 H1 #INAME 3 C13 1 6.554 6.684 133.599 0 U -2.241e+03 0.00e+00 - 0 1666 1668 1667 0 2 6.550 4.319 133.890 0 U -6.724e+02 0.00e+00 - 0 1666 1436 1667 0 3 7.319 4.484 131.784 0 U -1.205e+03 0.00e+00 - 0 1178 885 1179 0 4 7.317 3.521 131.777 0 U -1.311e+03 0.00e+00 - 0 1178 949 1179 0 5 7.317 3.354 131.755 0 U -1.556e+03 0.00e+00 - 0 1178 1284 1179 0 6 7.323 1.954 131.673 0 U -7.145e+02 0.00e+00 - 0 0 0 0 0 7 7.320 0.927 131.535 0 U -8.922e+02 0.00e+00 - 0 0 0 0 0 8 6.724 4.185 132.804 0 U -9.554e+02 0.00e+00 - 0 0 0 0 0 9 6.728 3.224 132.808 0 U -9.071e+02 0.00e+00 - 0 1671 1840 1672 0 10 6.725 2.902 132.818 0 U -9.199e+02 0.00e+00 - 0 1671 1841 1672 0 11 6.719 0.969 132.731 0 U -7.005e+02 0.00e+00 - 0 1671 1489 1672 0 12 6.736 0.622 132.677 0 U -9.767e+02 0.00e+00 - 0 0 0 0 0 13 6.702 4.110 118.024 0 U -1.069e+03 0.00e+00 - 0 0 0 0 0 14 6.701 0.959 117.974 0 U -1.860e+03 0.00e+00 - 0 0 0 0 0 15 6.702 0.626 117.778 0 U -9.571e+02 0.00e+00 - 0 0 0 0 0 16 7.138 8.122 132.654 0 U -1.014e+03 0.00e+00 - 0 1675 51 1676 0 17 7.131 6.780 132.423 0 U -1.757e+04 0.00e+00 - 0 0 0 0 0 18 7.138 4.264 132.512 0 U -3.503e+03 0.00e+00 - 0 0 0 0 0 19 7.138 3.926 132.705 0 U -1.941e+03 0.00e+00 - 0 0 0 0 0 20 7.134 3.192 132.493 0 U -4.351e+03 0.00e+00 - 0 0 0 0 0 21 7.138 2.049 132.643 0 U -1.123e+03 0.00e+00 - 0 0 0 0 0 22 6.803 7.129 118.074 0 U -1.986e+04 0.00e+00 - 0 1773 1675 1774 0 23 6.804 1.290 118.116 0 U -1.498e+03 0.00e+00 - 0 1773 1265 1774 0 24 6.768 0.909 117.833 0 U -4.696e+03 0.00e+00 - 0 1255 1463 1256 0 25 7.125 4.396 132.217 0 U -3.175e+03 0.00e+00 - 0 1253 925 1254 0 26 7.124 4.022 132.355 0 U -1.233e+03 0.00e+00 - 0 1253 896 1254 0 27 7.126 0.891 132.179 0 U -2.990e+03 0.00e+00 - 0 0 0 0 0 28 6.769 7.115 117.855 0 U -1.749e+04 0.00e+00 - 0 1255 1253 1256 0 29 6.768 1.585 117.849 0 U -2.050e+03 0.00e+00 - 0 1255 1464 1256 0 30 6.698 7.198 117.049 0 U -8.641e+02 0.00e+00 - 0 1668 167 1677 0 31 6.697 0.650 117.144 0 U -7.007e+02 0.00e+00 - 0 1668 981 1677 0 32 7.151 0.635 129.626 0 U -8.380e+02 0.00e+00 - 0 0 0 0 0 33 7.272 0.653 131.319 0 U -6.042e+02 0.00e+00 - 0 0 0 0 0 34 7.272 0.969 131.319 0 U -8.306e+02 0.00e+00 - 0 0 0 0 0 35 6.551 3.120 133.615 0 U -8.872e+02 0.00e+00 - 0 1666 987 1667 0 36 6.559 0.926 133.461 0 U -7.784e+02 0.00e+00 - 0 1666 1355 1667 0 37 7.138 8.314 132.643 0 U -7.778e+02 0.00e+00 - 0 1675 45 1676 0 38 7.203 0.736 130.749 0 U -7.757e+02 0.00e+00 - 0 1945 1190 1944 0 39 7.203 0.939 130.749 0 U -6.895e+02 0.00e+00 - 0 0 0 0 0 40 6.741 0.918 130.352 0 U -9.951e+02 0.00e+00 - 0 0 0 0 0 41 7.212 3.110 130.749 0 U -9.195e+02 0.00e+00 - 0 1945 1938 1944 0 42 7.212 3.195 130.749 0 U -6.047e+02 0.00e+00 - 0 1945 1840 1944 0 43 7.212 4.178 130.749 0 U -1.124e+03 0.00e+00 - 0 1945 1937 1944 0 44 7.134 2.197 132.477 0 U -7.555e+02 0.00e+00 - 0 0 0 0 0 45 7.134 2.553 132.477 0 U -6.262e+02 0.00e+00 - 0 0 0 0 0 46 7.124 7.935 132.340 0 U -7.798e+02 0.00e+00 - 0 1253 137 1254 0 47 7.133 1.181 132.180 0 U -1.126e+03 0.00e+00 - 0 0 0 0 0 48 7.125 1.039 132.217 0 U -6.561e+02 0.00e+00 - 0 0 0 0 0 49 7.129 3.340 132.192 0 U -1.407e+03 0.00e+00 - 0 1828 1738 1829 0 50 7.138 0.723 132.045 0 U -7.326e+02 0.00e+00 - 0 0 0 0 0 51 6.792 3.176 118.047 0 U -7.577e+02 0.00e+00 - 0 1773 950 1774 0 52 6.792 4.247 118.047 0 U -6.523e+02 0.00e+00 - 0 0 0 0 0 53 7.253 0.680 131.476 0 U -4.974e+02 0.00e+00 - 0 0 0 0 0 54 7.240 3.322 131.476 0 U -5.384e+02 0.00e+00 - 0 1669 983 1670 0 55 7.240 3.431 131.476 0 U -6.227e+02 0.00e+00 - 0 1669 1842 1670 0 56 7.240 4.262 131.476 0 U -6.520e+02 0.00e+00 - 0 1669 971 1670 0 57 6.745 6.955 130.445 0 U -1.866e+03 0.00e+00 - 0 1832 1836 1833 0 58 6.745 7.136 130.445 0 U -2.731e+03 0.00e+00 - 0 1832 1828 1833 0 59 6.768 0.818 117.833 0 U -2.663e+03 0.00e+00 - 0 1255 1460 1256 0 60 6.717 1.240 132.514 0 U -6.016e+02 0.00e+00 - 0 1671 1270 1672 0 61 7.125 3.072 132.217 0 U -2.150e+03 0.00e+00 - 0 1253 997 1254 0 62 6.541 1.047 133.660 0 U -4.334e+02 0.00e+00 - 0 1666 1356 1667 0 63 7.598 0.886 137.387 0 U 1.128e+03 0.00e+00 - 0 1868 1355 1869 0 64 7.598 4.112 137.387 0 U 9.080e+02 0.00e+00 - 0 0 0 0 0 65 7.143 2.089 129.460 0 U -6.302e+02 0.00e+00 - 0 1941 1543 1940 0 66 7.138 1.287 132.709 0 U -5.016e+02 0.00e+00 - 0 0 0 0 0 67 6.559 0.991 133.461 0 U -5.739e+02 0.00e+00 - 0 0 0 0 0 68 7.124 0.980 132.340 0 U -7.934e+02 0.00e+00 - 0 0 0 0 0 ; 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 H 1 all . 8251 . . . 19314 3 2 H 1 all . 8251 . . . 19314 3 3 C 13 caro . 8304 . . . 19314 3 stop_ save_