data_30970 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 30970 _Entry.Title ; NMR structure of a designed cold unfolding four helix bundle ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2021-11-29 _Entry.Accession_date 2021-11-29 _Entry.Last_release_date 2021-12-29 _Entry.Original_release_date 2021-12-29 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype 'SOLUTION NMR' _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 S. Pulavarti S. . . . 30970 2 T. Szyperski T. . . . 30970 3 S. Yuen S. . . . 30970 4 J. Maguire J. . . . 30970 5 J. Griffin J. . . . 30970 6 B. Kuhlman B. . . . 30970 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'DE NOVO PROTEIN' . 30970 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 30970 spectral_peak_list 3 30970 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 461 30970 '15N chemical shifts' 109 30970 '1H chemical shifts' 764 30970 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2023-02-24 2021-11-29 update BMRB 'update entry citation' 30970 1 . . 2022-02-25 2021-11-29 original author 'original release' 30970 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 7T03 'BMRB Entry Tracking System' 30970 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 30970 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 35128921 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; From Protein Design to the Energy Landscape of a Cold Unfolding Protein ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Phys. Chem. B' _Citation.Journal_name_full 'The journal of physical chemistry. B' _Citation.Journal_volume 126 _Citation.Journal_issue 6 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1520-5207 _Citation.Journal_CSD 0353 _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 1212 _Citation.Page_last 1231 _Citation.Year 2022 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Surya Pulavarti . . . . 30970 1 2 Jack Maguire J. B. . . 30970 1 3 Shirley Yuen S. . . . 30970 1 4 Joseph Harrison J. S. . . 30970 1 5 Jermel Griffin J. . . . 30970 1 6 Lakshmanane Premkumar L. . . . 30970 1 7 Edward Esposito E. A. . . 30970 1 8 George Makhatadze G. I. . . 30970 1 9 Angel Garcia A. E. . . 30970 1 10 Thomas Weiss T. M. . . 30970 1 11 Edward Snell E. H. . . 30970 1 12 Brian Kuhlman B. . . . 30970 1 13 Thomas Szyperski T. . . . 30970 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 30970 _Assembly.ID 1 _Assembly.Name 'Cold unfolding four helix bundle' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 unit_1 1 $entity_1 A A yes . . . . . . 30970 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 30970 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; GSHQEYIKKVADELKENSQN INDLLKEVEKNPEDMEYWNK IYRLLHTNKEIAETAGFSSV AKVEHTAMNLVDKMLNSEIK ITSDLIDKIKKKVDMSTREI DKKV ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer no _Entity.Nstd_chirality . _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 104 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method man _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 12099.824 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 2 GLY . 30970 1 2 3 SER . 30970 1 3 4 HIS . 30970 1 4 5 GLN . 30970 1 5 6 GLU . 30970 1 6 7 TYR . 30970 1 7 8 ILE . 30970 1 8 9 LYS . 30970 1 9 10 LYS . 30970 1 10 11 VAL . 30970 1 11 12 ALA . 30970 1 12 13 ASP . 30970 1 13 14 GLU . 30970 1 14 15 LEU . 30970 1 15 16 LYS . 30970 1 16 17 GLU . 30970 1 17 18 ASN . 30970 1 18 19 SER . 30970 1 19 20 GLN . 30970 1 20 21 ASN . 30970 1 21 22 ILE . 30970 1 22 23 ASN . 30970 1 23 24 ASP . 30970 1 24 25 LEU . 30970 1 25 26 LEU . 30970 1 26 27 LYS . 30970 1 27 28 GLU . 30970 1 28 29 VAL . 30970 1 29 30 GLU . 30970 1 30 31 LYS . 30970 1 31 32 ASN . 30970 1 32 33 PRO . 30970 1 33 34 GLU . 30970 1 34 35 ASP . 30970 1 35 36 MET . 30970 1 36 37 GLU . 30970 1 37 38 TYR . 30970 1 38 39 TRP . 30970 1 39 40 ASN . 30970 1 40 41 LYS . 30970 1 41 42 ILE . 30970 1 42 43 TYR . 30970 1 43 44 ARG . 30970 1 44 45 LEU . 30970 1 45 46 LEU . 30970 1 46 47 HIS . 30970 1 47 48 THR . 30970 1 48 49 ASN . 30970 1 49 50 LYS . 30970 1 50 51 GLU . 30970 1 51 52 ILE . 30970 1 52 53 ALA . 30970 1 53 54 GLU . 30970 1 54 55 THR . 30970 1 55 56 ALA . 30970 1 56 57 GLY . 30970 1 57 58 PHE . 30970 1 58 59 SER . 30970 1 59 60 SER . 30970 1 60 61 VAL . 30970 1 61 62 ALA . 30970 1 62 63 LYS . 30970 1 63 64 VAL . 30970 1 64 65 GLU . 30970 1 65 66 HIS . 30970 1 66 67 THR . 30970 1 67 68 ALA . 30970 1 68 69 MET . 30970 1 69 70 ASN . 30970 1 70 71 LEU . 30970 1 71 72 VAL . 30970 1 72 73 ASP . 30970 1 73 74 LYS . 30970 1 74 75 MET . 30970 1 75 76 LEU . 30970 1 76 77 ASN . 30970 1 77 78 SER . 30970 1 78 79 GLU . 30970 1 79 80 ILE . 30970 1 80 81 LYS . 30970 1 81 82 ILE . 30970 1 82 83 THR . 30970 1 83 84 SER . 30970 1 84 85 ASP . 30970 1 85 86 LEU . 30970 1 86 87 ILE . 30970 1 87 88 ASP . 30970 1 88 89 LYS . 30970 1 89 90 ILE . 30970 1 90 91 LYS . 30970 1 91 92 LYS . 30970 1 92 93 LYS . 30970 1 93 94 VAL . 30970 1 94 95 ASP . 30970 1 95 96 MET . 30970 1 96 97 SER . 30970 1 97 98 THR . 30970 1 98 99 ARG . 30970 1 99 100 GLU . 30970 1 100 101 ILE . 30970 1 101 102 ASP . 30970 1 102 103 LYS . 30970 1 103 104 LYS . 30970 1 104 105 VAL . 30970 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . GLY 1 1 30970 1 . SER 2 2 30970 1 . HIS 3 3 30970 1 . GLN 4 4 30970 1 . GLU 5 5 30970 1 . TYR 6 6 30970 1 . ILE 7 7 30970 1 . LYS 8 8 30970 1 . LYS 9 9 30970 1 . VAL 10 10 30970 1 . ALA 11 11 30970 1 . ASP 12 12 30970 1 . GLU 13 13 30970 1 . LEU 14 14 30970 1 . LYS 15 15 30970 1 . GLU 16 16 30970 1 . ASN 17 17 30970 1 . SER 18 18 30970 1 . GLN 19 19 30970 1 . ASN 20 20 30970 1 . ILE 21 21 30970 1 . ASN 22 22 30970 1 . ASP 23 23 30970 1 . LEU 24 24 30970 1 . LEU 25 25 30970 1 . LYS 26 26 30970 1 . GLU 27 27 30970 1 . VAL 28 28 30970 1 . GLU 29 29 30970 1 . LYS 30 30 30970 1 . ASN 31 31 30970 1 . PRO 32 32 30970 1 . GLU 33 33 30970 1 . ASP 34 34 30970 1 . MET 35 35 30970 1 . GLU 36 36 30970 1 . TYR 37 37 30970 1 . TRP 38 38 30970 1 . ASN 39 39 30970 1 . LYS 40 40 30970 1 . ILE 41 41 30970 1 . TYR 42 42 30970 1 . ARG 43 43 30970 1 . LEU 44 44 30970 1 . LEU 45 45 30970 1 . HIS 46 46 30970 1 . THR 47 47 30970 1 . ASN 48 48 30970 1 . LYS 49 49 30970 1 . GLU 50 50 30970 1 . ILE 51 51 30970 1 . ALA 52 52 30970 1 . GLU 53 53 30970 1 . THR 54 54 30970 1 . ALA 55 55 30970 1 . GLY 56 56 30970 1 . PHE 57 57 30970 1 . SER 58 58 30970 1 . SER 59 59 30970 1 . VAL 60 60 30970 1 . ALA 61 61 30970 1 . LYS 62 62 30970 1 . VAL 63 63 30970 1 . GLU 64 64 30970 1 . HIS 65 65 30970 1 . THR 66 66 30970 1 . ALA 67 67 30970 1 . MET 68 68 30970 1 . ASN 69 69 30970 1 . LEU 70 70 30970 1 . VAL 71 71 30970 1 . ASP 72 72 30970 1 . LYS 73 73 30970 1 . MET 74 74 30970 1 . LEU 75 75 30970 1 . ASN 76 76 30970 1 . SER 77 77 30970 1 . GLU 78 78 30970 1 . ILE 79 79 30970 1 . LYS 80 80 30970 1 . ILE 81 81 30970 1 . THR 82 82 30970 1 . SER 83 83 30970 1 . ASP 84 84 30970 1 . LEU 85 85 30970 1 . ILE 86 86 30970 1 . ASP 87 87 30970 1 . LYS 88 88 30970 1 . ILE 89 89 30970 1 . LYS 90 90 30970 1 . LYS 91 91 30970 1 . LYS 92 92 30970 1 . VAL 93 93 30970 1 . ASP 94 94 30970 1 . MET 95 95 30970 1 . SER 96 96 30970 1 . THR 97 97 30970 1 . ARG 98 98 30970 1 . GLU 99 99 30970 1 . ILE 100 100 30970 1 . ASP 101 101 30970 1 . LYS 102 102 30970 1 . LYS 103 103 30970 1 . VAL 104 104 30970 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 30970 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity_1 . 32630 . . 'synthetic construct' . . . . . synthetic construct . . . . . . . . . . . . . 30970 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 30970 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'recombinant technology' 'Escherichia coli BL21(DE3)' . . 469008 . . BL21(DE3) . . . . . . . . . 30970 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 30970 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '1.2 mM [U-100% 13C; U-100% 15N] DCUB1, 50 mM sodium phosphate, 100 mM sodium chloride, 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 DCUB1 '[U-100% 13C; U-100% 15N]' . . 1 $entity_1 . . 1.2 . . mM . . . . 30970 1 2 'sodium phosphate' 'natural abundance' . . . . . . 50 . . mM . . . . 30970 1 3 'sodium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 30970 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 30970 _Sample.ID 2 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '1.2 mM [U-5% 13C; U-100% 15N] DCUB1, 50 mM sodium phosphate, 100 mM sodium chloride, 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 DCUB1 '[U-5% 13C; U-100% 15N]' . . 1 $entity_1 . . 1.2 . . mM . . . . 30970 2 2 'sodium phosphate' 'natural abundance' . . . . . . 50 . . mM . . . . 30970 2 3 'sodium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 30970 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 30970 _Sample_condition_list.ID 1 _Sample_condition_list.Name . _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 100 1 mM 30970 1 pH 8 0.1 pH 30970 1 pressure 1 0.1 atm 30970 1 temperature 298 0.1 K 30970 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 30970 _Software.ID 1 _Software.Type . _Software.Name CYANA _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 30970 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'structure calculation' . 30970 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 30970 _Software.ID 2 _Software.Type . _Software.Name CNS _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Brunger, Adams, Clore, Gros, Nilges and Read' . . 30970 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID refinement . 30970 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 30970 _Software.ID 3 _Software.Type . _Software.Name CARA _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Keller and Wuthrich' . . 30970 3 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 30970 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 30970 _Software.ID 4 _Software.Type . _Software.Name XEASY _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bartels et al.' . . 30970 4 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'data analysis' . 30970 4 stop_ save_ save_software_5 _Software.Sf_category software _Software.Sf_framecode software_5 _Software.Entry_ID 30970 _Software.ID 5 _Software.Type . _Software.Name CARA _Software.Version 1.8 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Keller and Wuthrich' . . 30970 5 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'peak picking' . 30970 5 stop_ save_ save_software_6 _Software.Sf_category software _Software.Sf_framecode software_6 _Software.Entry_ID 30970 _Software.ID 6 _Software.Type . _Software.Name PROSA _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Guntert . . 30970 6 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 30970 6 stop_ save_ save_software_7 _Software.Sf_category software _Software.Sf_framecode software_7 _Software.Entry_ID 30970 _Software.ID 7 _Software.Type . _Software.Name AutoStructure _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Huang, Tejero, Powers and Montelione' . . 30970 7 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'structure calculation' . 30970 7 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 30970 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details 'Statler High field NMR facility' _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 750 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 30970 _NMR_spectrometer.ID 2 _NMR_spectrometer.Name . _NMR_spectrometer.Details 'Statler High field NMR facility' _NMR_spectrometer.Manufacturer Agilent _NMR_spectrometer.Model 'Agilent DDR2' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 30970 _NMR_spectrometer_list.ID 1 _NMR_spectrometer_list.Name . loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 NMR_spectrometer_1 Varian INOVA . 750 . . . 30970 1 2 NMR_spectrometer_2 Agilent 'Agilent DDR2' . 600 . . . 30970 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 30970 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30970 1 2 '2D 1H-13C HSQC aliphatic' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30970 1 3 '2D 1H-13C HSQC aromatic' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30970 1 4 '2D 1H-15N HSQC' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 30970 1 5 '2D 1H-13C HSQC aliphatic' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 30970 1 6 '3D HCCH-COSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30970 1 7 '3D H(CCO)NH' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30970 1 8 '3D HBHA(CO)NH' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30970 1 9 '3D CBCA(CO)NH' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30970 1 10 '3D HNCO' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30970 1 11 '3D HNCACB' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30970 1 12 '3D HNCA' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30970 1 13 '3D HCCH-TOCSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30970 1 14 '3D 1H-15N NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30970 1 15 '3D 1H-13C NOESY aromatic' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30970 1 16 '3D 1H-13C NOESY aliphatic' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30970 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_1 _Chem_shift_reference.Entry_ID 30970 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name . _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.000 internal indirect 0.251449530 . . . . . 30970 1 H 1 DSS 'methyl protons' . . . . ppm 0.000 internal direct 1.0 . . . . . 30970 1 N 15 DSS 'methyl protons' . . . . ppm 0.000 internal indirect 0.101329118 . . . . . 30970 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 30970 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 30970 1 2 '2D 1H-13C HSQC aliphatic' . . . 30970 1 3 '2D 1H-13C HSQC aromatic' . . . 30970 1 4 '2D 1H-15N HSQC' . . . 30970 1 5 '2D 1H-13C HSQC aliphatic' . . . 30970 1 6 '3D HCCH-COSY' . . . 30970 1 7 '3D H(CCO)NH' . . . 30970 1 8 '3D HBHA(CO)NH' . . . 30970 1 9 '3D CBCA(CO)NH' . . . 30970 1 10 '3D HNCO' . . . 30970 1 11 '3D HNCACB' . . . 30970 1 12 '3D HNCA' . . . 30970 1 13 '3D HCCH-TOCSY' . . . 30970 1 14 '3D 1H-15N NOESY' . . . 30970 1 15 '3D 1H-13C NOESY aromatic' . . . 30970 1 16 '3D 1H-13C NOESY aliphatic' . . . 30970 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 1 1 GLY HA2 H 1 3.894 0.030 . 2 . . . . A 2 GLY HA2 . 30970 1 2 . 1 . 1 1 1 GLY HA3 H 1 3.894 0.030 . 2 . . . . A 2 GLY HA3 . 30970 1 3 . 1 . 1 1 1 GLY CA C 13 43.965 0.450 . 1 . . . . A 2 GLY CA . 30970 1 4 . 1 . 1 2 2 SER HA H 1 4.565 0.030 . 1 . . . . A 3 SER HA . 30970 1 5 . 1 . 1 2 2 SER HB2 H 1 4.110 0.030 . 2 . . . . A 3 SER HB2 . 30970 1 6 . 1 . 1 2 2 SER HB3 H 1 3.984 0.030 . 2 . . . . A 3 SER HB3 . 30970 1 7 . 1 . 1 2 2 SER CA C 13 58.718 0.450 . 1 . . . . A 3 SER CA . 30970 1 8 . 1 . 1 2 2 SER CB C 13 64.169 0.450 . 1 . . . . A 3 SER CB . 30970 1 9 . 1 . 1 3 3 HIS HA H 1 4.625 0.030 . 1 . . . . A 4 HIS HA . 30970 1 10 . 1 . 1 3 3 HIS HB2 H 1 3.236 0.030 . 2 . . . . A 4 HIS HB2 . 30970 1 11 . 1 . 1 3 3 HIS HB3 H 1 3.178 0.030 . 2 . . . . A 4 HIS HB3 . 30970 1 12 . 1 . 1 3 3 HIS HD2 H 1 7.069 0.030 . 1 . . . . A 4 HIS HD2 . 30970 1 13 . 1 . 1 3 3 HIS HE1 H 1 7.877 0.030 . 1 . . . . A 4 HIS HE1 . 30970 1 14 . 1 . 1 3 3 HIS C C 13 176.560 0.450 . 1 . . . . A 4 HIS C . 30970 1 15 . 1 . 1 3 3 HIS CA C 13 59.147 0.450 . 1 . . . . A 4 HIS CA . 30970 1 16 . 1 . 1 3 3 HIS CB C 13 30.771 0.450 . 1 . . . . A 4 HIS CB . 30970 1 17 . 1 . 1 3 3 HIS CD2 C 13 119.216 0.450 . 1 . . . . A 4 HIS CD2 . 30970 1 18 . 1 . 1 3 3 HIS CE1 C 13 138.465 0.450 . 1 . . . . A 4 HIS CE1 . 30970 1 19 . 1 . 1 3 3 HIS ND1 N 15 228.697 0.450 . 1 . . . . A 4 HIS ND1 . 30970 1 20 . 1 . 1 3 3 HIS NE2 N 15 176.636 0.450 . 1 . . . . A 4 HIS NE2 . 30970 1 21 . 1 . 1 4 4 GLN H H 1 8.382 0.030 . 1 . . . . A 5 GLN H . 30970 1 22 . 1 . 1 4 4 GLN HA H 1 4.065 0.030 . 1 . . . . A 5 GLN HA . 30970 1 23 . 1 . 1 4 4 GLN HB2 H 1 2.163 0.030 . 2 . . . . A 5 GLN HB2 . 30970 1 24 . 1 . 1 4 4 GLN HB3 H 1 2.102 0.030 . 2 . . . . A 5 GLN HB3 . 30970 1 25 . 1 . 1 4 4 GLN HG2 H 1 2.517 0.030 . 2 . . . . A 5 GLN HG2 . 30970 1 26 . 1 . 1 4 4 GLN HG3 H 1 2.470 0.030 . 2 . . . . A 5 GLN HG3 . 30970 1 27 . 1 . 1 4 4 GLN HE21 H 1 7.676 0.030 . 2 . . . . A 5 GLN HE21 . 30970 1 28 . 1 . 1 4 4 GLN HE22 H 1 7.031 0.030 . 2 . . . . A 5 GLN HE22 . 30970 1 29 . 1 . 1 4 4 GLN C C 13 178.029 0.450 . 1 . . . . A 5 GLN C . 30970 1 30 . 1 . 1 4 4 GLN CA C 13 58.688 0.450 . 1 . . . . A 5 GLN CA . 30970 1 31 . 1 . 1 4 4 GLN CB C 13 28.352 0.450 . 1 . . . . A 5 GLN CB . 30970 1 32 . 1 . 1 4 4 GLN CG C 13 34.250 0.450 . 1 . . . . A 5 GLN CG . 30970 1 33 . 1 . 1 4 4 GLN N N 15 118.534 0.450 . 1 . . . . A 5 GLN N . 30970 1 34 . 1 . 1 4 4 GLN NE2 N 15 112.617 0.450 . 1 . . . . A 5 GLN NE2 . 30970 1 35 . 1 . 1 5 5 GLU H H 1 8.132 0.030 . 1 . . . . A 6 GLU H . 30970 1 36 . 1 . 1 5 5 GLU HA H 1 4.070 0.030 . 1 . . . . A 6 GLU HA . 30970 1 37 . 1 . 1 5 5 GLU HB2 H 1 2.135 0.030 . 2 . . . . A 6 GLU HB2 . 30970 1 38 . 1 . 1 5 5 GLU HB3 H 1 2.094 0.030 . 2 . . . . A 6 GLU HB3 . 30970 1 39 . 1 . 1 5 5 GLU HG2 H 1 2.391 0.030 . 2 . . . . A 6 GLU HG2 . 30970 1 40 . 1 . 1 5 5 GLU HG3 H 1 2.336 0.030 . 2 . . . . A 6 GLU HG3 . 30970 1 41 . 1 . 1 5 5 GLU C C 13 178.283 0.450 . 1 . . . . A 6 GLU C . 30970 1 42 . 1 . 1 5 5 GLU CA C 13 58.810 0.450 . 1 . . . . A 6 GLU CA . 30970 1 43 . 1 . 1 5 5 GLU CB C 13 29.613 0.450 . 1 . . . . A 6 GLU CB . 30970 1 44 . 1 . 1 5 5 GLU CG C 13 36.678 0.450 . 1 . . . . A 6 GLU CG . 30970 1 45 . 1 . 1 5 5 GLU N N 15 119.581 0.450 . 1 . . . . A 6 GLU N . 30970 1 46 . 1 . 1 6 6 TYR H H 1 7.959 0.030 . 1 . . . . A 7 TYR H . 30970 1 47 . 1 . 1 6 6 TYR HA H 1 4.376 0.030 . 1 . . . . A 7 TYR HA . 30970 1 48 . 1 . 1 6 6 TYR HB2 H 1 3.250 0.030 . 2 . . . . A 7 TYR HB2 . 30970 1 49 . 1 . 1 6 6 TYR HB3 H 1 3.160 0.030 . 2 . . . . A 7 TYR HB3 . 30970 1 50 . 1 . 1 6 6 TYR HD1 H 1 7.078 0.030 . 1 . . . . A 7 TYR HD1 . 30970 1 51 . 1 . 1 6 6 TYR HD2 H 1 7.078 0.030 . 1 . . . . A 7 TYR HD2 . 30970 1 52 . 1 . 1 6 6 TYR HE1 H 1 6.770 0.030 . 1 . . . . A 7 TYR HE1 . 30970 1 53 . 1 . 1 6 6 TYR HE2 H 1 6.770 0.030 . 1 . . . . A 7 TYR HE2 . 30970 1 54 . 1 . 1 6 6 TYR C C 13 176.397 0.450 . 1 . . . . A 7 TYR C . 30970 1 55 . 1 . 1 6 6 TYR CA C 13 60.608 0.450 . 1 . . . . A 7 TYR CA . 30970 1 56 . 1 . 1 6 6 TYR CB C 13 37.984 0.450 . 1 . . . . A 7 TYR CB . 30970 1 57 . 1 . 1 6 6 TYR CD1 C 13 133.081 0.450 . 1 . . . . A 7 TYR CD1 . 30970 1 58 . 1 . 1 6 6 TYR CD2 C 13 133.081 0.450 . 1 . . . . A 7 TYR CD2 . 30970 1 59 . 1 . 1 6 6 TYR CE1 C 13 118.199 0.450 . 1 . . . . A 7 TYR CE1 . 30970 1 60 . 1 . 1 6 6 TYR CE2 C 13 118.199 0.450 . 1 . . . . A 7 TYR CE2 . 30970 1 61 . 1 . 1 6 6 TYR N N 15 121.944 0.450 . 1 . . . . A 7 TYR N . 30970 1 62 . 1 . 1 7 7 ILE H H 1 8.062 0.030 . 1 . . . . A 8 ILE H . 30970 1 63 . 1 . 1 7 7 ILE HA H 1 3.593 0.030 . 1 . . . . A 8 ILE HA . 30970 1 64 . 1 . 1 7 7 ILE HB H 1 1.968 0.030 . 1 . . . . A 8 ILE HB . 30970 1 65 . 1 . 1 7 7 ILE HG12 H 1 1.468 0.030 . 2 . . . . A 8 ILE HG12 . 30970 1 66 . 1 . 1 7 7 ILE HG13 H 1 1.312 0.030 . 2 . . . . A 8 ILE HG13 . 30970 1 67 . 1 . 1 7 7 ILE HG21 H 1 0.964 0.030 . 1 . . . . A 8 ILE HG21 . 30970 1 68 . 1 . 1 7 7 ILE HG22 H 1 0.964 0.030 . 1 . . . . A 8 ILE HG22 . 30970 1 69 . 1 . 1 7 7 ILE HG23 H 1 0.964 0.030 . 1 . . . . A 8 ILE HG23 . 30970 1 70 . 1 . 1 7 7 ILE HD11 H 1 0.852 0.030 . 1 . . . . A 8 ILE HD11 . 30970 1 71 . 1 . 1 7 7 ILE HD12 H 1 0.852 0.030 . 1 . . . . A 8 ILE HD12 . 30970 1 72 . 1 . 1 7 7 ILE HD13 H 1 0.852 0.030 . 1 . . . . A 8 ILE HD13 . 30970 1 73 . 1 . 1 7 7 ILE C C 13 177.529 0.450 . 1 . . . . A 8 ILE C . 30970 1 74 . 1 . 1 7 7 ILE CA C 13 63.395 0.450 . 1 . . . . A 8 ILE CA . 30970 1 75 . 1 . 1 7 7 ILE CB C 13 37.020 0.450 . 1 . . . . A 8 ILE CB . 30970 1 76 . 1 . 1 7 7 ILE CG1 C 13 27.682 0.450 . 1 . . . . A 8 ILE CG1 . 30970 1 77 . 1 . 1 7 7 ILE CG2 C 13 17.953 0.450 . 1 . . . . A 8 ILE CG2 . 30970 1 78 . 1 . 1 7 7 ILE CD1 C 13 11.974 0.450 . 1 . . . . A 8 ILE CD1 . 30970 1 79 . 1 . 1 7 7 ILE N N 15 118.526 0.450 . 1 . . . . A 8 ILE N . 30970 1 80 . 1 . 1 8 8 LYS H H 1 7.703 0.030 . 1 . . . . A 9 LYS H . 30970 1 81 . 1 . 1 8 8 LYS HA H 1 4.062 0.030 . 1 . . . . A 9 LYS HA . 30970 1 82 . 1 . 1 8 8 LYS HB2 H 1 1.923 0.030 . 2 . . . . A 9 LYS HB2 . 30970 1 83 . 1 . 1 8 8 LYS HB3 H 1 1.923 0.030 . 2 . . . . A 9 LYS HB3 . 30970 1 84 . 1 . 1 8 8 LYS HG2 H 1 1.547 0.030 . 2 . . . . A 9 LYS HG2 . 30970 1 85 . 1 . 1 8 8 LYS HG3 H 1 1.470 0.030 . 2 . . . . A 9 LYS HG3 . 30970 1 86 . 1 . 1 8 8 LYS HD2 H 1 1.720 0.030 . 2 . . . . A 9 LYS HD2 . 30970 1 87 . 1 . 1 8 8 LYS HD3 H 1 1.720 0.030 . 2 . . . . A 9 LYS HD3 . 30970 1 88 . 1 . 1 8 8 LYS HE2 H 1 2.985 0.030 . 2 . . . . A 9 LYS HE2 . 30970 1 89 . 1 . 1 8 8 LYS HE3 H 1 2.985 0.030 . 2 . . . . A 9 LYS HE3 . 30970 1 90 . 1 . 1 8 8 LYS C C 13 177.776 0.450 . 1 . . . . A 9 LYS C . 30970 1 91 . 1 . 1 8 8 LYS CA C 13 59.058 0.450 . 1 . . . . A 9 LYS CA . 30970 1 92 . 1 . 1 8 8 LYS CB C 13 32.343 0.450 . 1 . . . . A 9 LYS CB . 30970 1 93 . 1 . 1 8 8 LYS CG C 13 25.161 0.450 . 1 . . . . A 9 LYS CG . 30970 1 94 . 1 . 1 8 8 LYS CD C 13 29.241 0.450 . 1 . . . . A 9 LYS CD . 30970 1 95 . 1 . 1 8 8 LYS CE C 13 42.057 0.450 . 1 . . . . A 9 LYS CE . 30970 1 96 . 1 . 1 8 8 LYS N N 15 120.227 0.450 . 1 . . . . A 9 LYS N . 30970 1 97 . 1 . 1 9 9 LYS H H 1 7.738 0.030 . 1 . . . . A 10 LYS H . 30970 1 98 . 1 . 1 9 9 LYS HA H 1 4.137 0.030 . 1 . . . . A 10 LYS HA . 30970 1 99 . 1 . 1 9 9 LYS HB2 H 1 2.019 0.030 . 2 . . . . A 10 LYS HB2 . 30970 1 100 . 1 . 1 9 9 LYS HB3 H 1 1.967 0.030 . 2 . . . . A 10 LYS HB3 . 30970 1 101 . 1 . 1 9 9 LYS HG2 H 1 1.613 0.030 . 2 . . . . A 10 LYS HG2 . 30970 1 102 . 1 . 1 9 9 LYS HG3 H 1 1.500 0.030 . 2 . . . . A 10 LYS HG3 . 30970 1 103 . 1 . 1 9 9 LYS HD2 H 1 1.727 0.030 . 2 . . . . A 10 LYS HD2 . 30970 1 104 . 1 . 1 9 9 LYS HD3 H 1 1.727 0.030 . 2 . . . . A 10 LYS HD3 . 30970 1 105 . 1 . 1 9 9 LYS HE2 H 1 3.001 0.030 . 2 . . . . A 10 LYS HE2 . 30970 1 106 . 1 . 1 9 9 LYS HE3 H 1 3.001 0.030 . 2 . . . . A 10 LYS HE3 . 30970 1 107 . 1 . 1 9 9 LYS C C 13 179.756 0.450 . 1 . . . . A 10 LYS C . 30970 1 108 . 1 . 1 9 9 LYS CA C 13 59.074 0.450 . 1 . . . . A 10 LYS CA . 30970 1 109 . 1 . 1 9 9 LYS CB C 13 32.137 0.450 . 1 . . . . A 10 LYS CB . 30970 1 110 . 1 . 1 9 9 LYS CG C 13 24.943 0.450 . 1 . . . . A 10 LYS CG . 30970 1 111 . 1 . 1 9 9 LYS CD C 13 29.073 0.450 . 1 . . . . A 10 LYS CD . 30970 1 112 . 1 . 1 9 9 LYS CE C 13 42.096 0.450 . 1 . . . . A 10 LYS CE . 30970 1 113 . 1 . 1 9 9 LYS N N 15 119.722 0.450 . 1 . . . . A 10 LYS N . 30970 1 114 . 1 . 1 10 10 VAL H H 1 8.074 0.030 . 1 . . . . A 11 VAL H . 30970 1 115 . 1 . 1 10 10 VAL HA H 1 3.641 0.030 . 1 . . . . A 11 VAL HA . 30970 1 116 . 1 . 1 10 10 VAL HB H 1 1.910 0.030 . 1 . . . . A 11 VAL HB . 30970 1 117 . 1 . 1 10 10 VAL HG11 H 1 0.600 0.030 . 2 . . . . A 11 VAL HG11 . 30970 1 118 . 1 . 1 10 10 VAL HG12 H 1 0.600 0.030 . 2 . . . . A 11 VAL HG12 . 30970 1 119 . 1 . 1 10 10 VAL HG13 H 1 0.600 0.030 . 2 . . . . A 11 VAL HG13 . 30970 1 120 . 1 . 1 10 10 VAL HG21 H 1 0.615 0.030 . 2 . . . . A 11 VAL HG21 . 30970 1 121 . 1 . 1 10 10 VAL HG22 H 1 0.615 0.030 . 2 . . . . A 11 VAL HG22 . 30970 1 122 . 1 . 1 10 10 VAL HG23 H 1 0.615 0.030 . 2 . . . . A 11 VAL HG23 . 30970 1 123 . 1 . 1 10 10 VAL C C 13 177.554 0.450 . 1 . . . . A 11 VAL C . 30970 1 124 . 1 . 1 10 10 VAL CA C 13 66.422 0.450 . 1 . . . . A 11 VAL CA . 30970 1 125 . 1 . 1 10 10 VAL CB C 13 31.249 0.450 . 1 . . . . A 11 VAL CB . 30970 1 126 . 1 . 1 10 10 VAL CG1 C 13 21.423 0.450 . 1 . . . . A 11 VAL CG1 . 30970 1 127 . 1 . 1 10 10 VAL CG2 C 13 22.271 0.450 . 1 . . . . A 11 VAL CG2 . 30970 1 128 . 1 . 1 10 10 VAL N N 15 120.418 0.450 . 1 . . . . A 11 VAL N . 30970 1 129 . 1 . 1 11 11 ALA H H 1 8.531 0.030 . 1 . . . . A 12 ALA H . 30970 1 130 . 1 . 1 11 11 ALA HA H 1 3.842 0.030 . 1 . . . . A 12 ALA HA . 30970 1 131 . 1 . 1 11 11 ALA HB1 H 1 1.525 0.030 . 1 . . . . A 12 ALA HB1 . 30970 1 132 . 1 . 1 11 11 ALA HB2 H 1 1.525 0.030 . 1 . . . . A 12 ALA HB2 . 30970 1 133 . 1 . 1 11 11 ALA HB3 H 1 1.525 0.030 . 1 . . . . A 12 ALA HB3 . 30970 1 134 . 1 . 1 11 11 ALA C C 13 179.423 0.450 . 1 . . . . A 12 ALA C . 30970 1 135 . 1 . 1 11 11 ALA CA C 13 55.832 0.450 . 1 . . . . A 12 ALA CA . 30970 1 136 . 1 . 1 11 11 ALA CB C 13 18.507 0.450 . 1 . . . . A 12 ALA CB . 30970 1 137 . 1 . 1 11 11 ALA N N 15 122.268 0.450 . 1 . . . . A 12 ALA N . 30970 1 138 . 1 . 1 12 12 ASP H H 1 8.261 0.030 . 1 . . . . A 13 ASP H . 30970 1 139 . 1 . 1 12 12 ASP HA H 1 4.393 0.030 . 1 . . . . A 13 ASP HA . 30970 1 140 . 1 . 1 12 12 ASP HB2 H 1 2.879 0.030 . 2 . . . . A 13 ASP HB2 . 30970 1 141 . 1 . 1 12 12 ASP HB3 H 1 2.664 0.030 . 2 . . . . A 13 ASP HB3 . 30970 1 142 . 1 . 1 12 12 ASP C C 13 179.091 0.450 . 1 . . . . A 13 ASP C . 30970 1 143 . 1 . 1 12 12 ASP CA C 13 57.408 0.450 . 1 . . . . A 13 ASP CA . 30970 1 144 . 1 . 1 12 12 ASP CB C 13 39.959 0.450 . 1 . . . . A 13 ASP CB . 30970 1 145 . 1 . 1 12 12 ASP N N 15 117.147 0.450 . 1 . . . . A 13 ASP N . 30970 1 146 . 1 . 1 13 13 GLU H H 1 7.967 0.030 . 1 . . . . A 14 GLU H . 30970 1 147 . 1 . 1 13 13 GLU HA H 1 4.063 0.030 . 1 . . . . A 14 GLU HA . 30970 1 148 . 1 . 1 13 13 GLU HB2 H 1 2.151 0.030 . 2 . . . . A 14 GLU HB2 . 30970 1 149 . 1 . 1 13 13 GLU HB3 H 1 2.062 0.030 . 2 . . . . A 14 GLU HB3 . 30970 1 150 . 1 . 1 13 13 GLU HG2 H 1 2.411 0.030 . 2 . . . . A 14 GLU HG2 . 30970 1 151 . 1 . 1 13 13 GLU HG3 H 1 2.161 0.030 . 2 . . . . A 14 GLU HG3 . 30970 1 152 . 1 . 1 13 13 GLU C C 13 178.711 0.450 . 1 . . . . A 14 GLU C . 30970 1 153 . 1 . 1 13 13 GLU CA C 13 59.785 0.450 . 1 . . . . A 14 GLU CA . 30970 1 154 . 1 . 1 13 13 GLU CB C 13 29.478 0.450 . 1 . . . . A 14 GLU CB . 30970 1 155 . 1 . 1 13 13 GLU CG C 13 36.179 0.450 . 1 . . . . A 14 GLU CG . 30970 1 156 . 1 . 1 13 13 GLU N N 15 123.433 0.450 . 1 . . . . A 14 GLU N . 30970 1 157 . 1 . 1 14 14 LEU H H 1 8.674 0.030 . 1 . . . . A 15 LEU H . 30970 1 158 . 1 . 1 14 14 LEU HA H 1 4.169 0.030 . 1 . . . . A 15 LEU HA . 30970 1 159 . 1 . 1 14 14 LEU HB2 H 1 2.052 0.030 . 1 . . . . A 15 LEU HB2 . 30970 1 160 . 1 . 1 14 14 LEU HB3 H 1 1.229 0.030 . 1 . . . . A 15 LEU HB3 . 30970 1 161 . 1 . 1 14 14 LEU HG H 1 1.777 0.030 . 1 . . . . A 15 LEU HG . 30970 1 162 . 1 . 1 14 14 LEU HD11 H 1 0.603 0.030 . 2 . . . . A 15 LEU HD11 . 30970 1 163 . 1 . 1 14 14 LEU HD12 H 1 0.603 0.030 . 2 . . . . A 15 LEU HD12 . 30970 1 164 . 1 . 1 14 14 LEU HD13 H 1 0.603 0.030 . 2 . . . . A 15 LEU HD13 . 30970 1 165 . 1 . 1 14 14 LEU HD21 H 1 0.800 0.030 . 2 . . . . A 15 LEU HD21 . 30970 1 166 . 1 . 1 14 14 LEU HD22 H 1 0.800 0.030 . 2 . . . . A 15 LEU HD22 . 30970 1 167 . 1 . 1 14 14 LEU HD23 H 1 0.800 0.030 . 2 . . . . A 15 LEU HD23 . 30970 1 168 . 1 . 1 14 14 LEU CA C 13 57.716 0.450 . 1 . . . . A 15 LEU CA . 30970 1 169 . 1 . 1 14 14 LEU CB C 13 42.698 0.450 . 1 . . . . A 15 LEU CB . 30970 1 170 . 1 . 1 14 14 LEU CG C 13 26.813 0.450 . 1 . . . . A 15 LEU CG . 30970 1 171 . 1 . 1 14 14 LEU CD1 C 13 26.927 0.450 . 1 . . . . A 15 LEU CD1 . 30970 1 172 . 1 . 1 14 14 LEU CD2 C 13 23.770 0.450 . 1 . . . . A 15 LEU CD2 . 30970 1 173 . 1 . 1 14 14 LEU N N 15 119.357 0.450 . 1 . . . . A 15 LEU N . 30970 1 174 . 1 . 1 15 15 LYS HA H 1 3.883 0.030 . 1 . . . . A 16 LYS HA . 30970 1 175 . 1 . 1 15 15 LYS HB2 H 1 1.976 0.030 . 2 . . . . A 16 LYS HB2 . 30970 1 176 . 1 . 1 15 15 LYS HB3 H 1 1.976 0.030 . 2 . . . . A 16 LYS HB3 . 30970 1 177 . 1 . 1 15 15 LYS HG2 H 1 1.727 0.030 . 2 . . . . A 16 LYS HG2 . 30970 1 178 . 1 . 1 15 15 LYS HG3 H 1 1.400 0.030 . 2 . . . . A 16 LYS HG3 . 30970 1 179 . 1 . 1 15 15 LYS HD2 H 1 1.719 0.030 . 2 . . . . A 16 LYS HD2 . 30970 1 180 . 1 . 1 15 15 LYS HD3 H 1 1.719 0.030 . 2 . . . . A 16 LYS HD3 . 30970 1 181 . 1 . 1 15 15 LYS HE2 H 1 2.896 0.030 . 2 . . . . A 16 LYS HE2 . 30970 1 182 . 1 . 1 15 15 LYS HE3 H 1 2.896 0.030 . 2 . . . . A 16 LYS HE3 . 30970 1 183 . 1 . 1 15 15 LYS CA C 13 60.447 0.450 . 1 . . . . A 16 LYS CA . 30970 1 184 . 1 . 1 15 15 LYS CB C 13 32.156 0.450 . 1 . . . . A 16 LYS CB . 30970 1 185 . 1 . 1 15 15 LYS CG C 13 26.280 0.450 . 1 . . . . A 16 LYS CG . 30970 1 186 . 1 . 1 15 15 LYS CD C 13 29.312 0.450 . 1 . . . . A 16 LYS CD . 30970 1 187 . 1 . 1 15 15 LYS CE C 13 41.789 0.450 . 1 . . . . A 16 LYS CE . 30970 1 188 . 1 . 1 16 16 GLU H H 1 8.370 0.030 . 1 . . . . A 17 GLU H . 30970 1 189 . 1 . 1 16 16 GLU HA H 1 4.096 0.030 . 1 . . . . A 17 GLU HA . 30970 1 190 . 1 . 1 16 16 GLU HB2 H 1 2.171 0.030 . 2 . . . . A 17 GLU HB2 . 30970 1 191 . 1 . 1 16 16 GLU HB3 H 1 2.122 0.030 . 2 . . . . A 17 GLU HB3 . 30970 1 192 . 1 . 1 16 16 GLU HG2 H 1 2.345 0.030 . 2 . . . . A 17 GLU HG2 . 30970 1 193 . 1 . 1 16 16 GLU HG3 H 1 2.288 0.030 . 2 . . . . A 17 GLU HG3 . 30970 1 194 . 1 . 1 16 16 GLU C C 13 179.390 0.450 . 1 . . . . A 17 GLU C . 30970 1 195 . 1 . 1 16 16 GLU CA C 13 59.539 0.450 . 1 . . . . A 17 GLU CA . 30970 1 196 . 1 . 1 16 16 GLU CB C 13 29.287 0.450 . 1 . . . . A 17 GLU CB . 30970 1 197 . 1 . 1 16 16 GLU CG C 13 35.940 0.450 . 1 . . . . A 17 GLU CG . 30970 1 198 . 1 . 1 16 16 GLU N N 15 123.021 0.450 . 1 . . . . A 17 GLU N . 30970 1 199 . 1 . 1 17 17 ASN H H 1 8.656 0.030 . 1 . . . . A 18 ASN H . 30970 1 200 . 1 . 1 17 17 ASN HA H 1 4.541 0.030 . 1 . . . . A 18 ASN HA . 30970 1 201 . 1 . 1 17 17 ASN HB2 H 1 3.568 0.030 . 1 . . . . A 18 ASN HB2 . 30970 1 202 . 1 . 1 17 17 ASN HB3 H 1 2.479 0.030 . 1 . . . . A 18 ASN HB3 . 30970 1 203 . 1 . 1 17 17 ASN HD21 H 1 7.612 0.030 . 2 . . . . A 18 ASN HD21 . 30970 1 204 . 1 . 1 17 17 ASN HD22 H 1 7.188 0.030 . 2 . . . . A 18 ASN HD22 . 30970 1 205 . 1 . 1 17 17 ASN CA C 13 55.561 0.450 . 1 . . . . A 18 ASN CA . 30970 1 206 . 1 . 1 17 17 ASN CB C 13 37.691 0.450 . 1 . . . . A 18 ASN CB . 30970 1 207 . 1 . 1 17 17 ASN N N 15 118.574 0.450 . 1 . . . . A 18 ASN N . 30970 1 208 . 1 . 1 17 17 ASN ND2 N 15 108.392 0.450 . 1 . . . . A 18 ASN ND2 . 30970 1 209 . 1 . 1 18 18 SER HA H 1 3.754 0.030 . 1 . . . . A 19 SER HA . 30970 1 210 . 1 . 1 18 18 SER HB2 H 1 4.114 0.030 . 2 . . . . A 19 SER HB2 . 30970 1 211 . 1 . 1 18 18 SER HB3 H 1 4.114 0.030 . 2 . . . . A 19 SER HB3 . 30970 1 212 . 1 . 1 18 18 SER C C 13 175.086 0.450 . 1 . . . . A 19 SER C . 30970 1 213 . 1 . 1 18 18 SER CA C 13 62.299 0.450 . 1 . . . . A 19 SER CA . 30970 1 214 . 1 . 1 18 18 SER CB C 13 63.062 0.450 . 1 . . . . A 19 SER CB . 30970 1 215 . 1 . 1 19 19 GLN H H 1 8.238 0.030 . 1 . . . . A 20 GLN H . 30970 1 216 . 1 . 1 19 19 GLN HA H 1 4.084 0.030 . 1 . . . . A 20 GLN HA . 30970 1 217 . 1 . 1 19 19 GLN HB2 H 1 2.264 0.030 . 2 . . . . A 20 GLN HB2 . 30970 1 218 . 1 . 1 19 19 GLN HB3 H 1 2.264 0.030 . 2 . . . . A 20 GLN HB3 . 30970 1 219 . 1 . 1 19 19 GLN HG2 H 1 2.456 0.030 . 2 . . . . A 20 GLN HG2 . 30970 1 220 . 1 . 1 19 19 GLN HG3 H 1 2.423 0.030 . 2 . . . . A 20 GLN HG3 . 30970 1 221 . 1 . 1 19 19 GLN HE21 H 1 7.636 0.030 . 2 . . . . A 20 GLN HE21 . 30970 1 222 . 1 . 1 19 19 GLN HE22 H 1 6.898 0.030 . 2 . . . . A 20 GLN HE22 . 30970 1 223 . 1 . 1 19 19 GLN C C 13 177.855 0.450 . 1 . . . . A 20 GLN C . 30970 1 224 . 1 . 1 19 19 GLN CA C 13 58.805 0.450 . 1 . . . . A 20 GLN CA . 30970 1 225 . 1 . 1 19 19 GLN CB C 13 27.664 0.450 . 1 . . . . A 20 GLN CB . 30970 1 226 . 1 . 1 19 19 GLN CG C 13 33.739 0.450 . 1 . . . . A 20 GLN CG . 30970 1 227 . 1 . 1 19 19 GLN N N 15 123.024 0.450 . 1 . . . . A 20 GLN N . 30970 1 228 . 1 . 1 19 19 GLN NE2 N 15 114.357 0.450 . 1 . . . . A 20 GLN NE2 . 30970 1 229 . 1 . 1 20 20 ASN H H 1 7.936 0.030 . 1 . . . . A 21 ASN H . 30970 1 230 . 1 . 1 20 20 ASN HA H 1 4.595 0.030 . 1 . . . . A 21 ASN HA . 30970 1 231 . 1 . 1 20 20 ASN HB2 H 1 3.101 0.030 . 2 . . . . A 21 ASN HB2 . 30970 1 232 . 1 . 1 20 20 ASN HB3 H 1 2.910 0.030 . 2 . . . . A 21 ASN HB3 . 30970 1 233 . 1 . 1 20 20 ASN HD21 H 1 7.403 0.030 . 2 . . . . A 21 ASN HD21 . 30970 1 234 . 1 . 1 20 20 ASN HD22 H 1 7.186 0.030 . 2 . . . . A 21 ASN HD22 . 30970 1 235 . 1 . 1 20 20 ASN C C 13 178.208 0.450 . 1 . . . . A 21 ASN C . 30970 1 236 . 1 . 1 20 20 ASN CA C 13 56.165 0.450 . 1 . . . . A 21 ASN CA . 30970 1 237 . 1 . 1 20 20 ASN CB C 13 38.300 0.450 . 1 . . . . A 21 ASN CB . 30970 1 238 . 1 . 1 20 20 ASN N N 15 118.433 0.450 . 1 . . . . A 21 ASN N . 30970 1 239 . 1 . 1 20 20 ASN ND2 N 15 111.994 0.450 . 1 . . . . A 21 ASN ND2 . 30970 1 240 . 1 . 1 21 21 ILE H H 1 8.465 0.030 . 1 . . . . A 22 ILE H . 30970 1 241 . 1 . 1 21 21 ILE HA H 1 3.513 0.030 . 1 . . . . A 22 ILE HA . 30970 1 242 . 1 . 1 21 21 ILE HB H 1 2.120 0.030 . 1 . . . . A 22 ILE HB . 30970 1 243 . 1 . 1 21 21 ILE HG12 H 1 2.081 0.030 . 2 . . . . A 22 ILE HG12 . 30970 1 244 . 1 . 1 21 21 ILE HG13 H 1 0.820 0.030 . 2 . . . . A 22 ILE HG13 . 30970 1 245 . 1 . 1 21 21 ILE HG21 H 1 0.907 0.030 . 1 . . . . A 22 ILE HG21 . 30970 1 246 . 1 . 1 21 21 ILE HG22 H 1 0.907 0.030 . 1 . . . . A 22 ILE HG22 . 30970 1 247 . 1 . 1 21 21 ILE HG23 H 1 0.907 0.030 . 1 . . . . A 22 ILE HG23 . 30970 1 248 . 1 . 1 21 21 ILE HD11 H 1 0.785 0.030 . 1 . . . . A 22 ILE HD11 . 30970 1 249 . 1 . 1 21 21 ILE HD12 H 1 0.785 0.030 . 1 . . . . A 22 ILE HD12 . 30970 1 250 . 1 . 1 21 21 ILE HD13 H 1 0.785 0.030 . 1 . . . . A 22 ILE HD13 . 30970 1 251 . 1 . 1 21 21 ILE C C 13 176.936 0.450 . 1 . . . . A 22 ILE C . 30970 1 252 . 1 . 1 21 21 ILE CA C 13 66.764 0.450 . 1 . . . . A 22 ILE CA . 30970 1 253 . 1 . 1 21 21 ILE CB C 13 37.630 0.450 . 1 . . . . A 22 ILE CB . 30970 1 254 . 1 . 1 21 21 ILE CG1 C 13 31.055 0.450 . 1 . . . . A 22 ILE CG1 . 30970 1 255 . 1 . 1 21 21 ILE CG2 C 13 18.372 0.450 . 1 . . . . A 22 ILE CG2 . 30970 1 256 . 1 . 1 21 21 ILE CD1 C 13 13.654 0.450 . 1 . . . . A 22 ILE CD1 . 30970 1 257 . 1 . 1 21 21 ILE N N 15 120.931 0.450 . 1 . . . . A 22 ILE N . 30970 1 258 . 1 . 1 22 22 ASN H H 1 8.261 0.030 . 1 . . . . A 23 ASN H . 30970 1 259 . 1 . 1 22 22 ASN HA H 1 4.442 0.030 . 1 . . . . A 23 ASN HA . 30970 1 260 . 1 . 1 22 22 ASN HB2 H 1 2.912 0.030 . 1 . . . . A 23 ASN HB2 . 30970 1 261 . 1 . 1 22 22 ASN HB3 H 1 2.799 0.030 . 1 . . . . A 23 ASN HB3 . 30970 1 262 . 1 . 1 22 22 ASN HD21 H 1 7.202 0.030 . 2 . . . . A 23 ASN HD21 . 30970 1 263 . 1 . 1 22 22 ASN HD22 H 1 6.718 0.030 . 2 . . . . A 23 ASN HD22 . 30970 1 264 . 1 . 1 22 22 ASN C C 13 178.441 0.450 . 1 . . . . A 23 ASN C . 30970 1 265 . 1 . 1 22 22 ASN CA C 13 56.791 0.450 . 1 . . . . A 23 ASN CA . 30970 1 266 . 1 . 1 22 22 ASN CB C 13 38.265 0.450 . 1 . . . . A 23 ASN CB . 30970 1 267 . 1 . 1 22 22 ASN N N 15 119.027 0.450 . 1 . . . . A 23 ASN N . 30970 1 268 . 1 . 1 22 22 ASN ND2 N 15 110.330 0.450 . 1 . . . . A 23 ASN ND2 . 30970 1 269 . 1 . 1 23 23 ASP H H 1 8.358 0.030 . 1 . . . . A 24 ASP H . 30970 1 270 . 1 . 1 23 23 ASP HA H 1 4.453 0.030 . 1 . . . . A 24 ASP HA . 30970 1 271 . 1 . 1 23 23 ASP HB2 H 1 2.904 0.030 . 2 . . . . A 24 ASP HB2 . 30970 1 272 . 1 . 1 23 23 ASP HB3 H 1 2.708 0.030 . 2 . . . . A 24 ASP HB3 . 30970 1 273 . 1 . 1 23 23 ASP C C 13 179.423 0.450 . 1 . . . . A 24 ASP C . 30970 1 274 . 1 . 1 23 23 ASP CA C 13 57.721 0.450 . 1 . . . . A 24 ASP CA . 30970 1 275 . 1 . 1 23 23 ASP CB C 13 39.960 0.450 . 1 . . . . A 24 ASP CB . 30970 1 276 . 1 . 1 23 23 ASP N N 15 121.303 0.450 . 1 . . . . A 24 ASP N . 30970 1 277 . 1 . 1 24 24 LEU H H 1 8.131 0.030 . 1 . . . . A 25 LEU H . 30970 1 278 . 1 . 1 24 24 LEU HA H 1 3.998 0.030 . 1 . . . . A 25 LEU HA . 30970 1 279 . 1 . 1 24 24 LEU HB2 H 1 2.031 0.030 . 2 . . . . A 25 LEU HB2 . 30970 1 280 . 1 . 1 24 24 LEU HB3 H 1 1.131 0.030 . 2 . . . . A 25 LEU HB3 . 30970 1 281 . 1 . 1 24 24 LEU HG H 1 1.891 0.030 . 1 . . . . A 25 LEU HG . 30970 1 282 . 1 . 1 24 24 LEU HD11 H 1 0.802 0.030 . 2 . . . . A 25 LEU HD11 . 30970 1 283 . 1 . 1 24 24 LEU HD12 H 1 0.802 0.030 . 2 . . . . A 25 LEU HD12 . 30970 1 284 . 1 . 1 24 24 LEU HD13 H 1 0.802 0.030 . 2 . . . . A 25 LEU HD13 . 30970 1 285 . 1 . 1 24 24 LEU HD21 H 1 0.952 0.030 . 2 . . . . A 25 LEU HD21 . 30970 1 286 . 1 . 1 24 24 LEU HD22 H 1 0.952 0.030 . 2 . . . . A 25 LEU HD22 . 30970 1 287 . 1 . 1 24 24 LEU HD23 H 1 0.952 0.030 . 2 . . . . A 25 LEU HD23 . 30970 1 288 . 1 . 1 24 24 LEU C C 13 179.423 0.450 . 1 . . . . A 25 LEU C . 30970 1 289 . 1 . 1 24 24 LEU CA C 13 58.059 0.450 . 1 . . . . A 25 LEU CA . 30970 1 290 . 1 . 1 24 24 LEU CB C 13 42.583 0.450 . 1 . . . . A 25 LEU CB . 30970 1 291 . 1 . 1 24 24 LEU CG C 13 27.150 0.450 . 1 . . . . A 25 LEU CG . 30970 1 292 . 1 . 1 24 24 LEU CD1 C 13 27.100 0.450 . 1 . . . . A 25 LEU CD1 . 30970 1 293 . 1 . 1 24 24 LEU CD2 C 13 23.678 0.450 . 1 . . . . A 25 LEU CD2 . 30970 1 294 . 1 . 1 24 24 LEU N N 15 122.641 0.450 . 1 . . . . A 25 LEU N . 30970 1 295 . 1 . 1 25 25 LEU H H 1 8.707 0.030 . 1 . . . . A 26 LEU H . 30970 1 296 . 1 . 1 25 25 LEU HA H 1 3.841 0.030 . 1 . . . . A 26 LEU HA . 30970 1 297 . 1 . 1 25 25 LEU HB2 H 1 2.080 0.030 . 2 . . . . A 26 LEU HB2 . 30970 1 298 . 1 . 1 25 25 LEU HB3 H 1 1.239 0.030 . 2 . . . . A 26 LEU HB3 . 30970 1 299 . 1 . 1 25 25 LEU HG H 1 1.751 0.030 . 1 . . . . A 26 LEU HG . 30970 1 300 . 1 . 1 25 25 LEU HD11 H 1 0.909 0.030 . 2 . . . . A 26 LEU HD11 . 30970 1 301 . 1 . 1 25 25 LEU HD12 H 1 0.909 0.030 . 2 . . . . A 26 LEU HD12 . 30970 1 302 . 1 . 1 25 25 LEU HD13 H 1 0.909 0.030 . 2 . . . . A 26 LEU HD13 . 30970 1 303 . 1 . 1 25 25 LEU HD21 H 1 0.795 0.030 . 2 . . . . A 26 LEU HD21 . 30970 1 304 . 1 . 1 25 25 LEU HD22 H 1 0.795 0.030 . 2 . . . . A 26 LEU HD22 . 30970 1 305 . 1 . 1 25 25 LEU HD23 H 1 0.795 0.030 . 2 . . . . A 26 LEU HD23 . 30970 1 306 . 1 . 1 25 25 LEU C C 13 178.616 0.450 . 1 . . . . A 26 LEU C . 30970 1 307 . 1 . 1 25 25 LEU CA C 13 57.135 0.450 . 1 . . . . A 26 LEU CA . 30970 1 308 . 1 . 1 25 25 LEU CB C 13 41.603 0.450 . 1 . . . . A 26 LEU CB . 30970 1 309 . 1 . 1 25 25 LEU CG C 13 26.953 0.450 . 1 . . . . A 26 LEU CG . 30970 1 310 . 1 . 1 25 25 LEU CD1 C 13 26.511 0.450 . 1 . . . . A 26 LEU CD1 . 30970 1 311 . 1 . 1 25 25 LEU CD2 C 13 23.878 0.450 . 1 . . . . A 26 LEU CD2 . 30970 1 312 . 1 . 1 25 25 LEU N N 15 120.640 0.450 . 1 . . . . A 26 LEU N . 30970 1 313 . 1 . 1 26 26 LYS H H 1 7.383 0.030 . 1 . . . . A 27 LYS H . 30970 1 314 . 1 . 1 26 26 LYS HA H 1 4.116 0.030 . 1 . . . . A 27 LYS HA . 30970 1 315 . 1 . 1 26 26 LYS HB2 H 1 1.984 0.030 . 2 . . . . A 27 LYS HB2 . 30970 1 316 . 1 . 1 26 26 LYS HB3 H 1 1.895 0.030 . 2 . . . . A 27 LYS HB3 . 30970 1 317 . 1 . 1 26 26 LYS HG2 H 1 1.648 0.030 . 2 . . . . A 27 LYS HG2 . 30970 1 318 . 1 . 1 26 26 LYS HG3 H 1 1.466 0.030 . 2 . . . . A 27 LYS HG3 . 30970 1 319 . 1 . 1 26 26 LYS HD2 H 1 1.728 0.030 . 2 . . . . A 27 LYS HD2 . 30970 1 320 . 1 . 1 26 26 LYS HD3 H 1 1.728 0.030 . 2 . . . . A 27 LYS HD3 . 30970 1 321 . 1 . 1 26 26 LYS HE2 H 1 3.002 0.030 . 2 . . . . A 27 LYS HE2 . 30970 1 322 . 1 . 1 26 26 LYS HE3 H 1 2.963 0.030 . 2 . . . . A 27 LYS HE3 . 30970 1 323 . 1 . 1 26 26 LYS C C 13 179.281 0.450 . 1 . . . . A 27 LYS C . 30970 1 324 . 1 . 1 26 26 LYS CA C 13 58.798 0.450 . 1 . . . . A 27 LYS CA . 30970 1 325 . 1 . 1 26 26 LYS CB C 13 32.091 0.450 . 1 . . . . A 27 LYS CB . 30970 1 326 . 1 . 1 26 26 LYS CG C 13 25.029 0.450 . 1 . . . . A 27 LYS CG . 30970 1 327 . 1 . 1 26 26 LYS CD C 13 29.174 0.450 . 1 . . . . A 27 LYS CD . 30970 1 328 . 1 . 1 26 26 LYS CE C 13 41.999 0.450 . 1 . . . . A 27 LYS CE . 30970 1 329 . 1 . 1 26 26 LYS N N 15 117.487 0.450 . 1 . . . . A 27 LYS N . 30970 1 330 . 1 . 1 27 27 GLU H H 1 7.156 0.030 . 1 . . . . A 28 GLU H . 30970 1 331 . 1 . 1 27 27 GLU HA H 1 4.069 0.030 . 1 . . . . A 28 GLU HA . 30970 1 332 . 1 . 1 27 27 GLU HB2 H 1 1.588 0.030 . 2 . . . . A 28 GLU HB2 . 30970 1 333 . 1 . 1 27 27 GLU HB3 H 1 1.588 0.030 . 2 . . . . A 28 GLU HB3 . 30970 1 334 . 1 . 1 27 27 GLU HG2 H 1 2.190 0.030 . 2 . . . . A 28 GLU HG2 . 30970 1 335 . 1 . 1 27 27 GLU HG3 H 1 2.190 0.030 . 2 . . . . A 28 GLU HG3 . 30970 1 336 . 1 . 1 27 27 GLU C C 13 179.899 0.450 . 1 . . . . A 28 GLU C . 30970 1 337 . 1 . 1 27 27 GLU CA C 13 57.988 0.450 . 1 . . . . A 28 GLU CA . 30970 1 338 . 1 . 1 27 27 GLU CB C 13 28.752 0.450 . 1 . . . . A 28 GLU CB . 30970 1 339 . 1 . 1 27 27 GLU CG C 13 35.190 0.450 . 1 . . . . A 28 GLU CG . 30970 1 340 . 1 . 1 27 27 GLU N N 15 117.246 0.450 . 1 . . . . A 28 GLU N . 30970 1 341 . 1 . 1 28 28 VAL H H 1 7.924 0.030 . 1 . . . . A 29 VAL H . 30970 1 342 . 1 . 1 28 28 VAL HA H 1 3.551 0.030 . 1 . . . . A 29 VAL HA . 30970 1 343 . 1 . 1 28 28 VAL HB H 1 1.664 0.030 . 1 . . . . A 29 VAL HB . 30970 1 344 . 1 . 1 28 28 VAL HG11 H 1 0.486 0.030 . 2 . . . . A 29 VAL HG11 . 30970 1 345 . 1 . 1 28 28 VAL HG12 H 1 0.486 0.030 . 2 . . . . A 29 VAL HG12 . 30970 1 346 . 1 . 1 28 28 VAL HG13 H 1 0.486 0.030 . 2 . . . . A 29 VAL HG13 . 30970 1 347 . 1 . 1 28 28 VAL HG21 H 1 0.379 0.030 . 2 . . . . A 29 VAL HG21 . 30970 1 348 . 1 . 1 28 28 VAL HG22 H 1 0.379 0.030 . 2 . . . . A 29 VAL HG22 . 30970 1 349 . 1 . 1 28 28 VAL HG23 H 1 0.379 0.030 . 2 . . . . A 29 VAL HG23 . 30970 1 350 . 1 . 1 28 28 VAL C C 13 176.856 0.450 . 1 . . . . A 29 VAL C . 30970 1 351 . 1 . 1 28 28 VAL CA C 13 64.190 0.450 . 1 . . . . A 29 VAL CA . 30970 1 352 . 1 . 1 28 28 VAL CB C 13 31.196 0.450 . 1 . . . . A 29 VAL CB . 30970 1 353 . 1 . 1 28 28 VAL CG1 C 13 21.217 0.450 . 1 . . . . A 29 VAL CG1 . 30970 1 354 . 1 . 1 28 28 VAL CG2 C 13 23.073 0.450 . 1 . . . . A 29 VAL CG2 . 30970 1 355 . 1 . 1 28 28 VAL N N 15 119.835 0.450 . 1 . . . . A 29 VAL N . 30970 1 356 . 1 . 1 29 29 GLU H H 1 7.389 0.030 . 1 . . . . A 30 GLU H . 30970 1 357 . 1 . 1 29 29 GLU HA H 1 3.858 0.030 . 1 . . . . A 30 GLU HA . 30970 1 358 . 1 . 1 29 29 GLU HB2 H 1 2.087 0.030 . 2 . . . . A 30 GLU HB2 . 30970 1 359 . 1 . 1 29 29 GLU HB3 H 1 1.992 0.030 . 2 . . . . A 30 GLU HB3 . 30970 1 360 . 1 . 1 29 29 GLU HG2 H 1 2.477 0.030 . 2 . . . . A 30 GLU HG2 . 30970 1 361 . 1 . 1 29 29 GLU HG3 H 1 2.225 0.030 . 2 . . . . A 30 GLU HG3 . 30970 1 362 . 1 . 1 29 29 GLU C C 13 178.204 0.450 . 1 . . . . A 30 GLU C . 30970 1 363 . 1 . 1 29 29 GLU CA C 13 59.244 0.450 . 1 . . . . A 30 GLU CA . 30970 1 364 . 1 . 1 29 29 GLU CB C 13 29.823 0.450 . 1 . . . . A 30 GLU CB . 30970 1 365 . 1 . 1 29 29 GLU CG C 13 36.919 0.450 . 1 . . . . A 30 GLU CG . 30970 1 366 . 1 . 1 29 29 GLU N N 15 117.675 0.450 . 1 . . . . A 30 GLU N . 30970 1 367 . 1 . 1 30 30 LYS H H 1 6.978 0.030 . 1 . . . . A 31 LYS H . 30970 1 368 . 1 . 1 30 30 LYS HA H 1 4.179 0.030 . 1 . . . . A 31 LYS HA . 30970 1 369 . 1 . 1 30 30 LYS HB2 H 1 1.938 0.030 . 1 . . . . A 31 LYS HB2 . 30970 1 370 . 1 . 1 30 30 LYS HB3 H 1 1.868 0.030 . 1 . . . . A 31 LYS HB3 . 30970 1 371 . 1 . 1 30 30 LYS HG2 H 1 1.574 0.030 . 2 . . . . A 31 LYS HG2 . 30970 1 372 . 1 . 1 30 30 LYS HG3 H 1 1.467 0.030 . 2 . . . . A 31 LYS HG3 . 30970 1 373 . 1 . 1 30 30 LYS HD2 H 1 1.720 0.030 . 2 . . . . A 31 LYS HD2 . 30970 1 374 . 1 . 1 30 30 LYS HD3 H 1 1.720 0.030 . 2 . . . . A 31 LYS HD3 . 30970 1 375 . 1 . 1 30 30 LYS HE2 H 1 2.978 0.030 . 2 . . . . A 31 LYS HE2 . 30970 1 376 . 1 . 1 30 30 LYS HE3 H 1 2.897 0.030 . 2 . . . . A 31 LYS HE3 . 30970 1 377 . 1 . 1 30 30 LYS C C 13 176.873 0.450 . 1 . . . . A 31 LYS C . 30970 1 378 . 1 . 1 30 30 LYS CA C 13 57.537 0.450 . 1 . . . . A 31 LYS CA . 30970 1 379 . 1 . 1 30 30 LYS CB C 13 33.110 0.450 . 1 . . . . A 31 LYS CB . 30970 1 380 . 1 . 1 30 30 LYS CG C 13 25.072 0.450 . 1 . . . . A 31 LYS CG . 30970 1 381 . 1 . 1 30 30 LYS CD C 13 29.239 0.450 . 1 . . . . A 31 LYS CD . 30970 1 382 . 1 . 1 30 30 LYS CE C 13 41.997 0.450 . 1 . . . . A 31 LYS CE . 30970 1 383 . 1 . 1 30 30 LYS N N 15 114.960 0.450 . 1 . . . . A 31 LYS N . 30970 1 384 . 1 . 1 31 31 ASN H H 1 7.468 0.030 . 1 . . . . A 32 ASN H . 30970 1 385 . 1 . 1 31 31 ASN HA H 1 5.102 0.030 . 1 . . . . A 32 ASN HA . 30970 1 386 . 1 . 1 31 31 ASN HB2 H 1 2.986 0.030 . 2 . . . . A 32 ASN HB2 . 30970 1 387 . 1 . 1 31 31 ASN HB3 H 1 2.761 0.030 . 2 . . . . A 32 ASN HB3 . 30970 1 388 . 1 . 1 31 31 ASN HD21 H 1 7.833 0.030 . 2 . . . . A 32 ASN HD21 . 30970 1 389 . 1 . 1 31 31 ASN HD22 H 1 6.952 0.030 . 2 . . . . A 32 ASN HD22 . 30970 1 390 . 1 . 1 31 31 ASN CA C 13 51.406 0.450 . 1 . . . . A 32 ASN CA . 30970 1 391 . 1 . 1 31 31 ASN CB C 13 39.232 0.450 . 1 . . . . A 32 ASN CB . 30970 1 392 . 1 . 1 31 31 ASN N N 15 114.700 0.450 . 1 . . . . A 32 ASN N . 30970 1 393 . 1 . 1 31 31 ASN ND2 N 15 113.273 0.450 . 1 . . . . A 32 ASN ND2 . 30970 1 394 . 1 . 1 32 32 PRO HA H 1 4.716 0.030 . 1 . . . . A 33 PRO HA . 30970 1 395 . 1 . 1 32 32 PRO HB2 H 1 2.342 0.030 . 2 . . . . A 33 PRO HB2 . 30970 1 396 . 1 . 1 32 32 PRO HB3 H 1 2.071 0.030 . 2 . . . . A 33 PRO HB3 . 30970 1 397 . 1 . 1 32 32 PRO HG2 H 1 2.066 0.030 . 2 . . . . A 33 PRO HG2 . 30970 1 398 . 1 . 1 32 32 PRO HG3 H 1 2.066 0.030 . 2 . . . . A 33 PRO HG3 . 30970 1 399 . 1 . 1 32 32 PRO HD2 H 1 3.790 0.030 . 1 . . . . A 33 PRO HD2 . 30970 1 400 . 1 . 1 32 32 PRO HD3 H 1 3.500 0.030 . 1 . . . . A 33 PRO HD3 . 30970 1 401 . 1 . 1 32 32 PRO C C 13 176.683 0.450 . 1 . . . . A 33 PRO C . 30970 1 402 . 1 . 1 32 32 PRO CA C 13 65.216 0.450 . 1 . . . . A 33 PRO CA . 30970 1 403 . 1 . 1 32 32 PRO CB C 13 32.596 0.450 . 1 . . . . A 33 PRO CB . 30970 1 404 . 1 . 1 32 32 PRO CG C 13 27.112 0.450 . 1 . . . . A 33 PRO CG . 30970 1 405 . 1 . 1 32 32 PRO CD C 13 50.199 0.450 . 1 . . . . A 33 PRO CD . 30970 1 406 . 1 . 1 33 33 GLU H H 1 7.973 0.030 . 1 . . . . A 34 GLU H . 30970 1 407 . 1 . 1 33 33 GLU HA H 1 4.496 0.030 . 1 . . . . A 34 GLU HA . 30970 1 408 . 1 . 1 33 33 GLU HB2 H 1 1.974 0.030 . 1 . . . . A 34 GLU HB2 . 30970 1 409 . 1 . 1 33 33 GLU HB3 H 1 2.393 0.030 . 1 . . . . A 34 GLU HB3 . 30970 1 410 . 1 . 1 33 33 GLU HG2 H 1 2.328 0.030 . 2 . . . . A 34 GLU HG2 . 30970 1 411 . 1 . 1 33 33 GLU HG3 H 1 2.289 0.030 . 2 . . . . A 34 GLU HG3 . 30970 1 412 . 1 . 1 33 33 GLU C C 13 175.922 0.450 . 1 . . . . A 34 GLU C . 30970 1 413 . 1 . 1 33 33 GLU CA C 13 55.855 0.450 . 1 . . . . A 34 GLU CA . 30970 1 414 . 1 . 1 33 33 GLU CB C 13 29.139 0.450 . 1 . . . . A 34 GLU CB . 30970 1 415 . 1 . 1 33 33 GLU CG C 13 36.972 0.450 . 1 . . . . A 34 GLU CG . 30970 1 416 . 1 . 1 33 33 GLU N N 15 113.271 0.450 . 1 . . . . A 34 GLU N . 30970 1 417 . 1 . 1 34 34 ASP H H 1 7.600 0.030 . 1 . . . . A 35 ASP H . 30970 1 418 . 1 . 1 34 34 ASP HA H 1 4.703 0.030 . 1 . . . . A 35 ASP HA . 30970 1 419 . 1 . 1 34 34 ASP HB2 H 1 3.274 0.030 . 2 . . . . A 35 ASP HB2 . 30970 1 420 . 1 . 1 34 34 ASP HB3 H 1 2.618 0.030 . 2 . . . . A 35 ASP HB3 . 30970 1 421 . 1 . 1 34 34 ASP C C 13 176.570 0.450 . 1 . . . . A 35 ASP C . 30970 1 422 . 1 . 1 34 34 ASP CA C 13 53.918 0.450 . 1 . . . . A 35 ASP CA . 30970 1 423 . 1 . 1 34 34 ASP CB C 13 40.455 0.450 . 1 . . . . A 35 ASP CB . 30970 1 424 . 1 . 1 34 34 ASP N N 15 119.423 0.450 . 1 . . . . A 35 ASP N . 30970 1 425 . 1 . 1 35 35 MET H H 1 8.578 0.030 . 1 . . . . A 36 MET H . 30970 1 426 . 1 . 1 35 35 MET HA H 1 4.745 0.030 . 1 . . . . A 36 MET HA . 30970 1 427 . 1 . 1 35 35 MET HB2 H 1 2.233 0.030 . 2 . . . . A 36 MET HB2 . 30970 1 428 . 1 . 1 35 35 MET HB3 H 1 2.184 0.030 . 2 . . . . A 36 MET HB3 . 30970 1 429 . 1 . 1 35 35 MET HG2 H 1 3.067 0.030 . 2 . . . . A 36 MET HG2 . 30970 1 430 . 1 . 1 35 35 MET HG3 H 1 2.785 0.030 . 2 . . . . A 36 MET HG3 . 30970 1 431 . 1 . 1 35 35 MET HE1 H 1 2.101 0.030 . 1 . . . . A 36 MET HE1 . 30970 1 432 . 1 . 1 35 35 MET HE2 H 1 2.101 0.030 . 1 . . . . A 36 MET HE2 . 30970 1 433 . 1 . 1 35 35 MET HE3 H 1 2.101 0.030 . 1 . . . . A 36 MET HE3 . 30970 1 434 . 1 . 1 35 35 MET C C 13 178.948 0.450 . 1 . . . . A 36 MET C . 30970 1 435 . 1 . 1 35 35 MET CA C 13 56.002 0.450 . 1 . . . . A 36 MET CA . 30970 1 436 . 1 . 1 35 35 MET CB C 13 31.030 0.450 . 1 . . . . A 36 MET CB . 30970 1 437 . 1 . 1 35 35 MET CG C 13 32.641 0.450 . 1 . . . . A 36 MET CG . 30970 1 438 . 1 . 1 35 35 MET CE C 13 17.675 0.450 . 1 . . . . A 36 MET CE . 30970 1 439 . 1 . 1 35 35 MET N N 15 123.981 0.450 . 1 . . . . A 36 MET N . 30970 1 440 . 1 . 1 36 36 GLU H H 1 8.700 0.030 . 1 . . . . A 37 GLU H . 30970 1 441 . 1 . 1 36 36 GLU HA H 1 4.233 0.030 . 1 . . . . A 37 GLU HA . 30970 1 442 . 1 . 1 36 36 GLU HB2 H 1 2.085 0.030 . 2 . . . . A 37 GLU HB2 . 30970 1 443 . 1 . 1 36 36 GLU HB3 H 1 1.867 0.030 . 2 . . . . A 37 GLU HB3 . 30970 1 444 . 1 . 1 36 36 GLU HG2 H 1 2.225 0.030 . 2 . . . . A 37 GLU HG2 . 30970 1 445 . 1 . 1 36 36 GLU HG3 H 1 2.163 0.030 . 2 . . . . A 37 GLU HG3 . 30970 1 446 . 1 . 1 36 36 GLU C C 13 180.295 0.450 . 1 . . . . A 37 GLU C . 30970 1 447 . 1 . 1 36 36 GLU CA C 13 59.381 0.450 . 1 . . . . A 37 GLU CA . 30970 1 448 . 1 . 1 36 36 GLU CB C 13 28.704 0.450 . 1 . . . . A 37 GLU CB . 30970 1 449 . 1 . 1 36 36 GLU CG C 13 36.069 0.450 . 1 . . . . A 37 GLU CG . 30970 1 450 . 1 . 1 36 36 GLU N N 15 121.622 0.450 . 1 . . . . A 37 GLU N . 30970 1 451 . 1 . 1 37 37 TYR H H 1 7.321 0.030 . 1 . . . . A 38 TYR H . 30970 1 452 . 1 . 1 37 37 TYR HA H 1 4.101 0.030 . 1 . . . . A 38 TYR HA . 30970 1 453 . 1 . 1 37 37 TYR HB2 H 1 2.479 0.030 . 1 . . . . A 38 TYR HB2 . 30970 1 454 . 1 . 1 37 37 TYR HB3 H 1 2.677 0.030 . 1 . . . . A 38 TYR HB3 . 30970 1 455 . 1 . 1 37 37 TYR HD1 H 1 7.066 0.030 . 1 . . . . A 38 TYR HD1 . 30970 1 456 . 1 . 1 37 37 TYR HD2 H 1 7.066 0.030 . 1 . . . . A 38 TYR HD2 . 30970 1 457 . 1 . 1 37 37 TYR HE1 H 1 6.868 0.030 . 1 . . . . A 38 TYR HE1 . 30970 1 458 . 1 . 1 37 37 TYR HE2 H 1 6.868 0.030 . 1 . . . . A 38 TYR HE2 . 30970 1 459 . 1 . 1 37 37 TYR C C 13 178.473 0.450 . 1 . . . . A 38 TYR C . 30970 1 460 . 1 . 1 37 37 TYR CA C 13 61.560 0.450 . 1 . . . . A 38 TYR CA . 30970 1 461 . 1 . 1 37 37 TYR CB C 13 38.257 0.450 . 1 . . . . A 38 TYR CB . 30970 1 462 . 1 . 1 37 37 TYR CD1 C 13 131.881 0.450 . 1 . . . . A 38 TYR CD1 . 30970 1 463 . 1 . 1 37 37 TYR CD2 C 13 131.881 0.450 . 1 . . . . A 38 TYR CD2 . 30970 1 464 . 1 . 1 37 37 TYR CE1 C 13 118.882 0.450 . 1 . . . . A 38 TYR CE1 . 30970 1 465 . 1 . 1 37 37 TYR CE2 C 13 118.882 0.450 . 1 . . . . A 38 TYR CE2 . 30970 1 466 . 1 . 1 37 37 TYR N N 15 116.405 0.450 . 1 . . . . A 38 TYR N . 30970 1 467 . 1 . 1 38 38 TRP H H 1 7.094 0.030 . 1 . . . . A 39 TRP H . 30970 1 468 . 1 . 1 38 38 TRP HA H 1 4.655 0.030 . 1 . . . . A 39 TRP HA . 30970 1 469 . 1 . 1 38 38 TRP HB2 H 1 3.305 0.030 . 2 . . . . A 39 TRP HB2 . 30970 1 470 . 1 . 1 38 38 TRP HB3 H 1 3.305 0.030 . 2 . . . . A 39 TRP HB3 . 30970 1 471 . 1 . 1 38 38 TRP HD1 H 1 7.369 0.030 . 1 . . . . A 39 TRP HD1 . 30970 1 472 . 1 . 1 38 38 TRP HE1 H 1 10.720 0.030 . 1 . . . . A 39 TRP HE1 . 30970 1 473 . 1 . 1 38 38 TRP HE3 H 1 7.582 0.030 . 1 . . . . A 39 TRP HE3 . 30970 1 474 . 1 . 1 38 38 TRP HZ2 H 1 7.160 0.030 . 1 . . . . A 39 TRP HZ2 . 30970 1 475 . 1 . 1 38 38 TRP HZ3 H 1 6.855 0.030 . 1 . . . . A 39 TRP HZ3 . 30970 1 476 . 1 . 1 38 38 TRP HH2 H 1 6.833 0.030 . 1 . . . . A 39 TRP HH2 . 30970 1 477 . 1 . 1 38 38 TRP C C 13 178.219 0.450 . 1 . . . . A 39 TRP C . 30970 1 478 . 1 . 1 38 38 TRP CA C 13 60.258 0.450 . 1 . . . . A 39 TRP CA . 30970 1 479 . 1 . 1 38 38 TRP CB C 13 29.884 0.450 . 1 . . . . A 39 TRP CB . 30970 1 480 . 1 . 1 38 38 TRP CD1 C 13 128.368 0.450 . 1 . . . . A 39 TRP CD1 . 30970 1 481 . 1 . 1 38 38 TRP CE3 C 13 120.534 0.450 . 1 . . . . A 39 TRP CE3 . 30970 1 482 . 1 . 1 38 38 TRP CZ2 C 13 114.970 0.450 . 1 . . . . A 39 TRP CZ2 . 30970 1 483 . 1 . 1 38 38 TRP CZ3 C 13 120.522 0.450 . 1 . . . . A 39 TRP CZ3 . 30970 1 484 . 1 . 1 38 38 TRP CH2 C 13 122.969 0.450 . 1 . . . . A 39 TRP CH2 . 30970 1 485 . 1 . 1 38 38 TRP N N 15 117.591 0.450 . 1 . . . . A 39 TRP N . 30970 1 486 . 1 . 1 38 38 TRP NE1 N 15 130.829 0.450 . 1 . . . . A 39 TRP NE1 . 30970 1 487 . 1 . 1 39 39 ASN H H 1 8.505 0.030 . 1 . . . . A 40 ASN H . 30970 1 488 . 1 . 1 39 39 ASN HA H 1 4.581 0.030 . 1 . . . . A 40 ASN HA . 30970 1 489 . 1 . 1 39 39 ASN HB2 H 1 2.980 0.030 . 1 . . . . A 40 ASN HB2 . 30970 1 490 . 1 . 1 39 39 ASN HB3 H 1 2.811 0.030 . 1 . . . . A 40 ASN HB3 . 30970 1 491 . 1 . 1 39 39 ASN HD21 H 1 7.419 0.030 . 2 . . . . A 40 ASN HD21 . 30970 1 492 . 1 . 1 39 39 ASN HD22 H 1 7.003 0.030 . 2 . . . . A 40 ASN HD22 . 30970 1 493 . 1 . 1 39 39 ASN C C 13 177.792 0.450 . 1 . . . . A 40 ASN C . 30970 1 494 . 1 . 1 39 39 ASN CA C 13 56.997 0.450 . 1 . . . . A 40 ASN CA . 30970 1 495 . 1 . 1 39 39 ASN CB C 13 38.863 0.450 . 1 . . . . A 40 ASN CB . 30970 1 496 . 1 . 1 39 39 ASN N N 15 118.640 0.450 . 1 . . . . A 40 ASN N . 30970 1 497 . 1 . 1 39 39 ASN ND2 N 15 113.061 0.450 . 1 . . . . A 40 ASN ND2 . 30970 1 498 . 1 . 1 40 40 LYS H H 1 7.751 0.030 . 1 . . . . A 41 LYS H . 30970 1 499 . 1 . 1 40 40 LYS HA H 1 4.080 0.030 . 1 . . . . A 41 LYS HA . 30970 1 500 . 1 . 1 40 40 LYS HB2 H 1 2.069 0.030 . 2 . . . . A 41 LYS HB2 . 30970 1 501 . 1 . 1 40 40 LYS HB3 H 1 1.892 0.030 . 2 . . . . A 41 LYS HB3 . 30970 1 502 . 1 . 1 40 40 LYS HG2 H 1 1.751 0.030 . 2 . . . . A 41 LYS HG2 . 30970 1 503 . 1 . 1 40 40 LYS HG3 H 1 1.442 0.030 . 2 . . . . A 41 LYS HG3 . 30970 1 504 . 1 . 1 40 40 LYS HD2 H 1 1.701 0.030 . 2 . . . . A 41 LYS HD2 . 30970 1 505 . 1 . 1 40 40 LYS HD3 H 1 1.519 0.030 . 2 . . . . A 41 LYS HD3 . 30970 1 506 . 1 . 1 40 40 LYS HE2 H 1 2.897 0.030 . 2 . . . . A 41 LYS HE2 . 30970 1 507 . 1 . 1 40 40 LYS HE3 H 1 2.897 0.030 . 2 . . . . A 41 LYS HE3 . 30970 1 508 . 1 . 1 40 40 LYS C C 13 179.418 0.450 . 1 . . . . A 41 LYS C . 30970 1 509 . 1 . 1 40 40 LYS CA C 13 60.164 0.450 . 1 . . . . A 41 LYS CA . 30970 1 510 . 1 . 1 40 40 LYS CB C 13 33.468 0.450 . 1 . . . . A 41 LYS CB . 30970 1 511 . 1 . 1 40 40 LYS CG C 13 26.311 0.450 . 1 . . . . A 41 LYS CG . 30970 1 512 . 1 . 1 40 40 LYS CD C 13 29.838 0.450 . 1 . . . . A 41 LYS CD . 30970 1 513 . 1 . 1 40 40 LYS CE C 13 42.128 0.450 . 1 . . . . A 41 LYS CE . 30970 1 514 . 1 . 1 40 40 LYS N N 15 120.063 0.450 . 1 . . . . A 41 LYS N . 30970 1 515 . 1 . 1 41 41 ILE H H 1 8.420 0.030 . 1 . . . . A 42 ILE H . 30970 1 516 . 1 . 1 41 41 ILE HA H 1 3.575 0.030 . 1 . . . . A 42 ILE HA . 30970 1 517 . 1 . 1 41 41 ILE HB H 1 2.227 0.030 . 1 . . . . A 42 ILE HB . 30970 1 518 . 1 . 1 41 41 ILE HG12 H 1 1.950 0.030 . 2 . . . . A 42 ILE HG12 . 30970 1 519 . 1 . 1 41 41 ILE HG13 H 1 0.841 0.030 . 2 . . . . A 42 ILE HG13 . 30970 1 520 . 1 . 1 41 41 ILE HG21 H 1 1.094 0.030 . 1 . . . . A 42 ILE HG21 . 30970 1 521 . 1 . 1 41 41 ILE HG22 H 1 1.094 0.030 . 1 . . . . A 42 ILE HG22 . 30970 1 522 . 1 . 1 41 41 ILE HG23 H 1 1.094 0.030 . 1 . . . . A 42 ILE HG23 . 30970 1 523 . 1 . 1 41 41 ILE HD11 H 1 0.325 0.030 . 1 . . . . A 42 ILE HD11 . 30970 1 524 . 1 . 1 41 41 ILE HD12 H 1 0.325 0.030 . 1 . . . . A 42 ILE HD12 . 30970 1 525 . 1 . 1 41 41 ILE HD13 H 1 0.325 0.030 . 1 . . . . A 42 ILE HD13 . 30970 1 526 . 1 . 1 41 41 ILE C C 13 176.857 0.450 . 1 . . . . A 42 ILE C . 30970 1 527 . 1 . 1 41 41 ILE CA C 13 66.586 0.450 . 1 . . . . A 42 ILE CA . 30970 1 528 . 1 . 1 41 41 ILE CB C 13 38.591 0.450 . 1 . . . . A 42 ILE CB . 30970 1 529 . 1 . 1 41 41 ILE CG1 C 13 32.027 0.450 . 1 . . . . A 42 ILE CG1 . 30970 1 530 . 1 . 1 41 41 ILE CG2 C 13 16.828 0.450 . 1 . . . . A 42 ILE CG2 . 30970 1 531 . 1 . 1 41 41 ILE CD1 C 13 13.421 0.450 . 1 . . . . A 42 ILE CD1 . 30970 1 532 . 1 . 1 41 41 ILE N N 15 120.331 0.450 . 1 . . . . A 42 ILE N . 30970 1 533 . 1 . 1 42 42 TYR H H 1 8.971 0.030 . 1 . . . . A 43 TYR H . 30970 1 534 . 1 . 1 42 42 TYR HA H 1 3.949 0.030 . 1 . . . . A 43 TYR HA . 30970 1 535 . 1 . 1 42 42 TYR HB2 H 1 3.305 0.030 . 1 . . . . A 43 TYR HB2 . 30970 1 536 . 1 . 1 42 42 TYR HB3 H 1 3.392 0.030 . 1 . . . . A 43 TYR HB3 . 30970 1 537 . 1 . 1 42 42 TYR HD1 H 1 7.024 0.030 . 1 . . . . A 43 TYR HD1 . 30970 1 538 . 1 . 1 42 42 TYR HD2 H 1 7.024 0.030 . 1 . . . . A 43 TYR HD2 . 30970 1 539 . 1 . 1 42 42 TYR HE1 H 1 6.857 0.030 . 1 . . . . A 43 TYR HE1 . 30970 1 540 . 1 . 1 42 42 TYR HE2 H 1 6.857 0.030 . 1 . . . . A 43 TYR HE2 . 30970 1 541 . 1 . 1 42 42 TYR C C 13 176.603 0.450 . 1 . . . . A 43 TYR C . 30970 1 542 . 1 . 1 42 42 TYR CA C 13 63.362 0.450 . 1 . . . . A 43 TYR CA . 30970 1 543 . 1 . 1 42 42 TYR CB C 13 38.603 0.450 . 1 . . . . A 43 TYR CB . 30970 1 544 . 1 . 1 42 42 TYR CD1 C 13 132.618 0.450 . 1 . . . . A 43 TYR CD1 . 30970 1 545 . 1 . 1 42 42 TYR CD2 C 13 132.618 0.450 . 1 . . . . A 43 TYR CD2 . 30970 1 546 . 1 . 1 42 42 TYR CE1 C 13 118.450 0.450 . 1 . . . . A 43 TYR CE1 . 30970 1 547 . 1 . 1 42 42 TYR CE2 C 13 118.450 0.450 . 1 . . . . A 43 TYR CE2 . 30970 1 548 . 1 . 1 42 42 TYR N N 15 120.048 0.450 . 1 . . . . A 43 TYR N . 30970 1 549 . 1 . 1 43 43 ARG H H 1 8.046 0.030 . 1 . . . . A 44 ARG H . 30970 1 550 . 1 . 1 43 43 ARG HA H 1 4.071 0.030 . 1 . . . . A 44 ARG HA . 30970 1 551 . 1 . 1 43 43 ARG HB2 H 1 2.043 0.030 . 2 . . . . A 44 ARG HB2 . 30970 1 552 . 1 . 1 43 43 ARG HB3 H 1 2.043 0.030 . 2 . . . . A 44 ARG HB3 . 30970 1 553 . 1 . 1 43 43 ARG HG2 H 1 1.958 0.030 . 2 . . . . A 44 ARG HG2 . 30970 1 554 . 1 . 1 43 43 ARG HG3 H 1 1.815 0.030 . 2 . . . . A 44 ARG HG3 . 30970 1 555 . 1 . 1 43 43 ARG HD2 H 1 3.305 0.030 . 2 . . . . A 44 ARG HD2 . 30970 1 556 . 1 . 1 43 43 ARG HD3 H 1 3.264 0.030 . 2 . . . . A 44 ARG HD3 . 30970 1 557 . 1 . 1 43 43 ARG C C 13 179.677 0.450 . 1 . . . . A 44 ARG C . 30970 1 558 . 1 . 1 43 43 ARG CA C 13 59.290 0.450 . 1 . . . . A 44 ARG CA . 30970 1 559 . 1 . 1 43 43 ARG CB C 13 29.860 0.450 . 1 . . . . A 44 ARG CB . 30970 1 560 . 1 . 1 43 43 ARG CG C 13 27.436 0.450 . 1 . . . . A 44 ARG CG . 30970 1 561 . 1 . 1 43 43 ARG CD C 13 43.314 0.450 . 1 . . . . A 44 ARG CD . 30970 1 562 . 1 . 1 43 43 ARG N N 15 116.185 0.450 . 1 . . . . A 44 ARG N . 30970 1 563 . 1 . 1 44 44 LEU H H 1 7.827 0.030 . 1 . . . . A 45 LEU H . 30970 1 564 . 1 . 1 44 44 LEU HA H 1 4.068 0.030 . 1 . . . . A 45 LEU HA . 30970 1 565 . 1 . 1 44 44 LEU HB2 H 1 1.972 0.030 . 2 . . . . A 45 LEU HB2 . 30970 1 566 . 1 . 1 44 44 LEU HB3 H 1 1.182 0.030 . 2 . . . . A 45 LEU HB3 . 30970 1 567 . 1 . 1 44 44 LEU HG H 1 1.763 0.030 . 1 . . . . A 45 LEU HG . 30970 1 568 . 1 . 1 44 44 LEU HD11 H 1 0.862 0.030 . 2 . . . . A 45 LEU HD11 . 30970 1 569 . 1 . 1 44 44 LEU HD12 H 1 0.862 0.030 . 2 . . . . A 45 LEU HD12 . 30970 1 570 . 1 . 1 44 44 LEU HD13 H 1 0.862 0.030 . 2 . . . . A 45 LEU HD13 . 30970 1 571 . 1 . 1 44 44 LEU HD21 H 1 0.897 0.030 . 2 . . . . A 45 LEU HD21 . 30970 1 572 . 1 . 1 44 44 LEU HD22 H 1 0.897 0.030 . 2 . . . . A 45 LEU HD22 . 30970 1 573 . 1 . 1 44 44 LEU HD23 H 1 0.897 0.030 . 2 . . . . A 45 LEU HD23 . 30970 1 574 . 1 . 1 44 44 LEU C C 13 178.489 0.450 . 1 . . . . A 45 LEU C . 30970 1 575 . 1 . 1 44 44 LEU CA C 13 58.453 0.450 . 1 . . . . A 45 LEU CA . 30970 1 576 . 1 . 1 44 44 LEU CB C 13 43.185 0.450 . 1 . . . . A 45 LEU CB . 30970 1 577 . 1 . 1 44 44 LEU CG C 13 27.604 0.450 . 1 . . . . A 45 LEU CG . 30970 1 578 . 1 . 1 44 44 LEU CD1 C 13 26.457 0.450 . 1 . . . . A 45 LEU CD1 . 30970 1 579 . 1 . 1 44 44 LEU CD2 C 13 23.113 0.450 . 1 . . . . A 45 LEU CD2 . 30970 1 580 . 1 . 1 44 44 LEU N N 15 121.479 0.450 . 1 . . . . A 45 LEU N . 30970 1 581 . 1 . 1 45 45 LEU H H 1 8.429 0.030 . 1 . . . . A 46 LEU H . 30970 1 582 . 1 . 1 45 45 LEU HA H 1 3.968 0.030 . 1 . . . . A 46 LEU HA . 30970 1 583 . 1 . 1 45 45 LEU HB2 H 1 1.983 0.030 . 2 . . . . A 46 LEU HB2 . 30970 1 584 . 1 . 1 45 45 LEU HB3 H 1 1.271 0.030 . 2 . . . . A 46 LEU HB3 . 30970 1 585 . 1 . 1 45 45 LEU HG H 1 1.908 0.030 . 1 . . . . A 46 LEU HG . 30970 1 586 . 1 . 1 45 45 LEU HD11 H 1 0.803 0.030 . 2 . . . . A 46 LEU HD11 . 30970 1 587 . 1 . 1 45 45 LEU HD12 H 1 0.803 0.030 . 2 . . . . A 46 LEU HD12 . 30970 1 588 . 1 . 1 45 45 LEU HD13 H 1 0.803 0.030 . 2 . . . . A 46 LEU HD13 . 30970 1 589 . 1 . 1 45 45 LEU HD21 H 1 0.951 0.030 . 2 . . . . A 46 LEU HD21 . 30970 1 590 . 1 . 1 45 45 LEU HD22 H 1 0.951 0.030 . 2 . . . . A 46 LEU HD22 . 30970 1 591 . 1 . 1 45 45 LEU HD23 H 1 0.951 0.030 . 2 . . . . A 46 LEU HD23 . 30970 1 592 . 1 . 1 45 45 LEU C C 13 177.978 0.450 . 1 . . . . A 46 LEU C . 30970 1 593 . 1 . 1 45 45 LEU CA C 13 58.313 0.450 . 1 . . . . A 46 LEU CA . 30970 1 594 . 1 . 1 45 45 LEU CB C 13 43.003 0.450 . 1 . . . . A 46 LEU CB . 30970 1 595 . 1 . 1 45 45 LEU CG C 13 26.569 0.450 . 1 . . . . A 46 LEU CG . 30970 1 596 . 1 . 1 45 45 LEU CD1 C 13 27.073 0.450 . 1 . . . . A 46 LEU CD1 . 30970 1 597 . 1 . 1 45 45 LEU CD2 C 13 23.649 0.450 . 1 . . . . A 46 LEU CD2 . 30970 1 598 . 1 . 1 45 45 LEU N N 15 120.869 0.450 . 1 . . . . A 46 LEU N . 30970 1 599 . 1 . 1 46 46 HIS H H 1 8.532 0.030 . 1 . . . . A 47 HIS H . 30970 1 600 . 1 . 1 46 46 HIS HA H 1 4.214 0.030 . 1 . . . . A 47 HIS HA . 30970 1 601 . 1 . 1 46 46 HIS HB2 H 1 3.181 0.030 . 1 . . . . A 47 HIS HB2 . 30970 1 602 . 1 . 1 46 46 HIS HB3 H 1 2.763 0.030 . 1 . . . . A 47 HIS HB3 . 30970 1 603 . 1 . 1 46 46 HIS HD2 H 1 6.958 0.030 . 1 . . . . A 47 HIS HD2 . 30970 1 604 . 1 . 1 46 46 HIS HE1 H 1 7.762 0.030 . 1 . . . . A 47 HIS HE1 . 30970 1 605 . 1 . 1 46 46 HIS C C 13 177.823 0.450 . 1 . . . . A 47 HIS C . 30970 1 606 . 1 . 1 46 46 HIS CA C 13 59.911 0.450 . 1 . . . . A 47 HIS CA . 30970 1 607 . 1 . 1 46 46 HIS CB C 13 30.482 0.450 . 1 . . . . A 47 HIS CB . 30970 1 608 . 1 . 1 46 46 HIS CD2 C 13 119.974 0.450 . 1 . . . . A 47 HIS CD2 . 30970 1 609 . 1 . 1 46 46 HIS CE1 C 13 138.532 0.450 . 1 . . . . A 47 HIS CE1 . 30970 1 610 . 1 . 1 46 46 HIS N N 15 118.913 0.450 . 1 . . . . A 47 HIS N . 30970 1 611 . 1 . 1 46 46 HIS ND1 N 15 220.343 0.450 . 1 . . . . A 47 HIS ND1 . 30970 1 612 . 1 . 1 46 46 HIS NE2 N 15 183.619 0.450 . 1 . . . . A 47 HIS NE2 . 30970 1 613 . 1 . 1 47 47 THR H H 1 8.332 0.030 . 1 . . . . A 48 THR H . 30970 1 614 . 1 . 1 47 47 THR HA H 1 3.937 0.030 . 1 . . . . A 48 THR HA . 30970 1 615 . 1 . 1 47 47 THR HB H 1 4.319 0.030 . 1 . . . . A 48 THR HB . 30970 1 616 . 1 . 1 47 47 THR HG21 H 1 1.271 0.030 . 1 . . . . A 48 THR HG21 . 30970 1 617 . 1 . 1 47 47 THR HG22 H 1 1.271 0.030 . 1 . . . . A 48 THR HG22 . 30970 1 618 . 1 . 1 47 47 THR HG23 H 1 1.271 0.030 . 1 . . . . A 48 THR HG23 . 30970 1 619 . 1 . 1 47 47 THR C C 13 175.669 0.450 . 1 . . . . A 48 THR C . 30970 1 620 . 1 . 1 47 47 THR CA C 13 66.763 0.450 . 1 . . . . A 48 THR CA . 30970 1 621 . 1 . 1 47 47 THR CB C 13 68.885 0.450 . 1 . . . . A 48 THR CB . 30970 1 622 . 1 . 1 47 47 THR CG2 C 13 21.697 0.450 . 1 . . . . A 48 THR CG2 . 30970 1 623 . 1 . 1 47 47 THR N N 15 117.098 0.450 . 1 . . . . A 48 THR N . 30970 1 624 . 1 . 1 48 48 ASN H H 1 8.293 0.030 . 1 . . . . A 49 ASN H . 30970 1 625 . 1 . 1 48 48 ASN HA H 1 4.382 0.030 . 1 . . . . A 49 ASN HA . 30970 1 626 . 1 . 1 48 48 ASN HB2 H 1 3.088 0.030 . 2 . . . . A 49 ASN HB2 . 30970 1 627 . 1 . 1 48 48 ASN HB3 H 1 2.440 0.030 . 2 . . . . A 49 ASN HB3 . 30970 1 628 . 1 . 1 48 48 ASN C C 13 177.316 0.450 . 1 . . . . A 49 ASN C . 30970 1 629 . 1 . 1 48 48 ASN CA C 13 54.816 0.450 . 1 . . . . A 49 ASN CA . 30970 1 630 . 1 . 1 48 48 ASN CB C 13 37.415 0.450 . 1 . . . . A 49 ASN CB . 30970 1 631 . 1 . 1 48 48 ASN N N 15 120.736 0.450 . 1 . . . . A 49 ASN N . 30970 1 632 . 1 . 1 49 49 LYS H H 1 8.669 0.030 . 1 . . . . A 50 LYS H . 30970 1 633 . 1 . 1 49 49 LYS HA H 1 3.615 0.030 . 1 . . . . A 50 LYS HA . 30970 1 634 . 1 . 1 49 49 LYS HB2 H 1 2.066 0.030 . 2 . . . . A 50 LYS HB2 . 30970 1 635 . 1 . 1 49 49 LYS HB3 H 1 1.836 0.030 . 2 . . . . A 50 LYS HB3 . 30970 1 636 . 1 . 1 49 49 LYS HG2 H 1 1.415 0.030 . 2 . . . . A 50 LYS HG2 . 30970 1 637 . 1 . 1 49 49 LYS HG3 H 1 1.415 0.030 . 2 . . . . A 50 LYS HG3 . 30970 1 638 . 1 . 1 49 49 LYS HD2 H 1 1.540 0.030 . 2 . . . . A 50 LYS HD2 . 30970 1 639 . 1 . 1 49 49 LYS HD3 H 1 1.540 0.030 . 2 . . . . A 50 LYS HD3 . 30970 1 640 . 1 . 1 49 49 LYS HE2 H 1 2.618 0.030 . 2 . . . . A 50 LYS HE2 . 30970 1 641 . 1 . 1 49 49 LYS HE3 H 1 2.531 0.030 . 2 . . . . A 50 LYS HE3 . 30970 1 642 . 1 . 1 49 49 LYS C C 13 177.538 0.450 . 1 . . . . A 50 LYS C . 30970 1 643 . 1 . 1 49 49 LYS CA C 13 61.365 0.450 . 1 . . . . A 50 LYS CA . 30970 1 644 . 1 . 1 49 49 LYS CB C 13 32.567 0.450 . 1 . . . . A 50 LYS CB . 30970 1 645 . 1 . 1 49 49 LYS CG C 13 24.981 0.450 . 1 . . . . A 50 LYS CG . 30970 1 646 . 1 . 1 49 49 LYS CD C 13 30.146 0.450 . 1 . . . . A 50 LYS CD . 30970 1 647 . 1 . 1 49 49 LYS CE C 13 41.614 0.450 . 1 . . . . A 50 LYS CE . 30970 1 648 . 1 . 1 49 49 LYS N N 15 121.262 0.450 . 1 . . . . A 50 LYS N . 30970 1 649 . 1 . 1 50 50 GLU H H 1 7.876 0.030 . 1 . . . . A 51 GLU H . 30970 1 650 . 1 . 1 50 50 GLU HA H 1 4.051 0.030 . 1 . . . . A 51 GLU HA . 30970 1 651 . 1 . 1 50 50 GLU HB2 H 1 2.089 0.030 . 2 . . . . A 51 GLU HB2 . 30970 1 652 . 1 . 1 50 50 GLU HB3 H 1 2.089 0.030 . 2 . . . . A 51 GLU HB3 . 30970 1 653 . 1 . 1 50 50 GLU HG2 H 1 2.252 0.030 . 2 . . . . A 51 GLU HG2 . 30970 1 654 . 1 . 1 50 50 GLU HG3 H 1 2.090 0.030 . 2 . . . . A 51 GLU HG3 . 30970 1 655 . 1 . 1 50 50 GLU C C 13 180.136 0.450 . 1 . . . . A 51 GLU C . 30970 1 656 . 1 . 1 50 50 GLU CA C 13 59.659 0.450 . 1 . . . . A 51 GLU CA . 30970 1 657 . 1 . 1 50 50 GLU CB C 13 29.634 0.450 . 1 . . . . A 51 GLU CB . 30970 1 658 . 1 . 1 50 50 GLU CG C 13 36.595 0.450 . 1 . . . . A 51 GLU CG . 30970 1 659 . 1 . 1 50 50 GLU N N 15 117.444 0.450 . 1 . . . . A 51 GLU N . 30970 1 660 . 1 . 1 51 51 ILE H H 1 8.647 0.030 . 1 . . . . A 52 ILE H . 30970 1 661 . 1 . 1 51 51 ILE HA H 1 3.880 0.030 . 1 . . . . A 52 ILE HA . 30970 1 662 . 1 . 1 51 51 ILE HB H 1 1.878 0.030 . 1 . . . . A 52 ILE HB . 30970 1 663 . 1 . 1 51 51 ILE HG12 H 1 1.677 0.030 . 2 . . . . A 52 ILE HG12 . 30970 1 664 . 1 . 1 51 51 ILE HG13 H 1 1.333 0.030 . 2 . . . . A 52 ILE HG13 . 30970 1 665 . 1 . 1 51 51 ILE HG21 H 1 0.896 0.030 . 1 . . . . A 52 ILE HG21 . 30970 1 666 . 1 . 1 51 51 ILE HG22 H 1 0.896 0.030 . 1 . . . . A 52 ILE HG22 . 30970 1 667 . 1 . 1 51 51 ILE HG23 H 1 0.896 0.030 . 1 . . . . A 52 ILE HG23 . 30970 1 668 . 1 . 1 51 51 ILE HD11 H 1 0.807 0.030 . 1 . . . . A 52 ILE HD11 . 30970 1 669 . 1 . 1 51 51 ILE HD12 H 1 0.807 0.030 . 1 . . . . A 52 ILE HD12 . 30970 1 670 . 1 . 1 51 51 ILE HD13 H 1 0.807 0.030 . 1 . . . . A 52 ILE HD13 . 30970 1 671 . 1 . 1 51 51 ILE C C 13 178.742 0.450 . 1 . . . . A 52 ILE C . 30970 1 672 . 1 . 1 51 51 ILE CA C 13 65.354 0.450 . 1 . . . . A 52 ILE CA . 30970 1 673 . 1 . 1 51 51 ILE CB C 13 38.025 0.450 . 1 . . . . A 52 ILE CB . 30970 1 674 . 1 . 1 51 51 ILE CG1 C 13 27.591 0.450 . 1 . . . . A 52 ILE CG1 . 30970 1 675 . 1 . 1 51 51 ILE CG2 C 13 17.934 0.450 . 1 . . . . A 52 ILE CG2 . 30970 1 676 . 1 . 1 51 51 ILE CD1 C 13 13.916 0.450 . 1 . . . . A 52 ILE CD1 . 30970 1 677 . 1 . 1 51 51 ILE N N 15 119.363 0.450 . 1 . . . . A 52 ILE N . 30970 1 678 . 1 . 1 52 52 ALA H H 1 8.645 0.030 . 1 . . . . A 53 ALA H . 30970 1 679 . 1 . 1 52 52 ALA HA H 1 3.960 0.030 . 1 . . . . A 53 ALA HA . 30970 1 680 . 1 . 1 52 52 ALA HB1 H 1 1.650 0.030 . 1 . . . . A 53 ALA HB1 . 30970 1 681 . 1 . 1 52 52 ALA HB2 H 1 1.650 0.030 . 1 . . . . A 53 ALA HB2 . 30970 1 682 . 1 . 1 52 52 ALA HB3 H 1 1.650 0.030 . 1 . . . . A 53 ALA HB3 . 30970 1 683 . 1 . 1 52 52 ALA C C 13 179.661 0.450 . 1 . . . . A 53 ALA C . 30970 1 684 . 1 . 1 52 52 ALA CA C 13 55.565 0.450 . 1 . . . . A 53 ALA CA . 30970 1 685 . 1 . 1 52 52 ALA CB C 13 17.875 0.450 . 1 . . . . A 53 ALA CB . 30970 1 686 . 1 . 1 52 52 ALA N N 15 121.999 0.450 . 1 . . . . A 53 ALA N . 30970 1 687 . 1 . 1 53 53 GLU H H 1 8.648 0.030 . 1 . . . . A 54 GLU H . 30970 1 688 . 1 . 1 53 53 GLU HA H 1 3.926 0.030 . 1 . . . . A 54 GLU HA . 30970 1 689 . 1 . 1 53 53 GLU HB2 H 1 2.199 0.030 . 2 . . . . A 54 GLU HB2 . 30970 1 690 . 1 . 1 53 53 GLU HB3 H 1 2.049 0.030 . 2 . . . . A 54 GLU HB3 . 30970 1 691 . 1 . 1 53 53 GLU HG2 H 1 2.423 0.030 . 2 . . . . A 54 GLU HG2 . 30970 1 692 . 1 . 1 53 53 GLU HG3 H 1 2.251 0.030 . 2 . . . . A 54 GLU HG3 . 30970 1 693 . 1 . 1 53 53 GLU C C 13 180.374 0.450 . 1 . . . . A 54 GLU C . 30970 1 694 . 1 . 1 53 53 GLU CA C 13 59.594 0.450 . 1 . . . . A 54 GLU CA . 30970 1 695 . 1 . 1 53 53 GLU CB C 13 29.486 0.450 . 1 . . . . A 54 GLU CB . 30970 1 696 . 1 . 1 53 53 GLU CG C 13 36.636 0.450 . 1 . . . . A 54 GLU CG . 30970 1 697 . 1 . 1 53 53 GLU N N 15 117.891 0.450 . 1 . . . . A 54 GLU N . 30970 1 698 . 1 . 1 54 54 THR H H 1 8.152 0.030 . 1 . . . . A 55 THR H . 30970 1 699 . 1 . 1 54 54 THR HA H 1 4.028 0.030 . 1 . . . . A 55 THR HA . 30970 1 700 . 1 . 1 54 54 THR HB H 1 4.379 0.030 . 1 . . . . A 55 THR HB . 30970 1 701 . 1 . 1 54 54 THR HG21 H 1 1.342 0.030 . 1 . . . . A 55 THR HG21 . 30970 1 702 . 1 . 1 54 54 THR HG22 H 1 1.342 0.030 . 1 . . . . A 55 THR HG22 . 30970 1 703 . 1 . 1 54 54 THR HG23 H 1 1.342 0.030 . 1 . . . . A 55 THR HG23 . 30970 1 704 . 1 . 1 54 54 THR C C 13 175.447 0.450 . 1 . . . . A 55 THR C . 30970 1 705 . 1 . 1 54 54 THR CA C 13 66.002 0.450 . 1 . . . . A 55 THR CA . 30970 1 706 . 1 . 1 54 54 THR CB C 13 68.932 0.450 . 1 . . . . A 55 THR CB . 30970 1 707 . 1 . 1 54 54 THR CG2 C 13 21.772 0.450 . 1 . . . . A 55 THR CG2 . 30970 1 708 . 1 . 1 54 54 THR N N 15 115.954 0.450 . 1 . . . . A 55 THR N . 30970 1 709 . 1 . 1 55 55 ALA H H 1 7.711 0.030 . 1 . . . . A 56 ALA H . 30970 1 710 . 1 . 1 55 55 ALA HA H 1 4.529 0.030 . 1 . . . . A 56 ALA HA . 30970 1 711 . 1 . 1 55 55 ALA HB1 H 1 1.259 0.030 . 1 . . . . A 56 ALA HB1 . 30970 1 712 . 1 . 1 55 55 ALA HB2 H 1 1.259 0.030 . 1 . . . . A 56 ALA HB2 . 30970 1 713 . 1 . 1 55 55 ALA HB3 H 1 1.259 0.030 . 1 . . . . A 56 ALA HB3 . 30970 1 714 . 1 . 1 55 55 ALA C C 13 176.603 0.450 . 1 . . . . A 56 ALA C . 30970 1 715 . 1 . 1 55 55 ALA CA C 13 52.308 0.450 . 1 . . . . A 56 ALA CA . 30970 1 716 . 1 . 1 55 55 ALA CB C 13 20.087 0.450 . 1 . . . . A 56 ALA CB . 30970 1 717 . 1 . 1 55 55 ALA N N 15 120.907 0.450 . 1 . . . . A 56 ALA N . 30970 1 718 . 1 . 1 56 56 GLY H H 1 7.589 0.030 . 1 . . . . A 57 GLY H . 30970 1 719 . 1 . 1 56 56 GLY HA2 H 1 4.265 0.030 . 2 . . . . A 57 GLY HA2 . 30970 1 720 . 1 . 1 56 56 GLY HA3 H 1 3.882 0.030 . 2 . . . . A 57 GLY HA3 . 30970 1 721 . 1 . 1 56 56 GLY C C 13 175.906 0.450 . 1 . . . . A 57 GLY C . 30970 1 722 . 1 . 1 56 56 GLY CA C 13 45.628 0.450 . 1 . . . . A 57 GLY CA . 30970 1 723 . 1 . 1 56 56 GLY N N 15 104.763 0.450 . 1 . . . . A 57 GLY N . 30970 1 724 . 1 . 1 57 57 PHE H H 1 8.728 0.030 . 1 . . . . A 58 PHE H . 30970 1 725 . 1 . 1 57 57 PHE HA H 1 5.160 0.030 . 1 . . . . A 58 PHE HA . 30970 1 726 . 1 . 1 57 57 PHE HB2 H 1 3.076 0.030 . 1 . . . . A 58 PHE HB2 . 30970 1 727 . 1 . 1 57 57 PHE HB3 H 1 3.249 0.030 . 1 . . . . A 58 PHE HB3 . 30970 1 728 . 1 . 1 57 57 PHE HD1 H 1 7.117 0.030 . 1 . . . . A 58 PHE HD1 . 30970 1 729 . 1 . 1 57 57 PHE HD2 H 1 7.117 0.030 . 1 . . . . A 58 PHE HD2 . 30970 1 730 . 1 . 1 57 57 PHE HE1 H 1 7.263 0.030 . 1 . . . . A 58 PHE HE1 . 30970 1 731 . 1 . 1 57 57 PHE HE2 H 1 7.263 0.030 . 1 . . . . A 58 PHE HE2 . 30970 1 732 . 1 . 1 57 57 PHE HZ H 1 7.323 0.030 . 1 . . . . A 58 PHE HZ . 30970 1 733 . 1 . 1 57 57 PHE CA C 13 54.103 0.450 . 1 . . . . A 58 PHE CA . 30970 1 734 . 1 . 1 57 57 PHE CB C 13 36.162 0.450 . 1 . . . . A 58 PHE CB . 30970 1 735 . 1 . 1 57 57 PHE CD1 C 13 130.721 0.450 . 1 . . . . A 58 PHE CD1 . 30970 1 736 . 1 . 1 57 57 PHE CD2 C 13 130.721 0.450 . 1 . . . . A 58 PHE CD2 . 30970 1 737 . 1 . 1 57 57 PHE CE1 C 13 131.210 0.450 . 1 . . . . A 58 PHE CE1 . 30970 1 738 . 1 . 1 57 57 PHE CE2 C 13 131.210 0.450 . 1 . . . . A 58 PHE CE2 . 30970 1 739 . 1 . 1 57 57 PHE CZ C 13 129.546 0.450 . 1 . . . . A 58 PHE CZ . 30970 1 740 . 1 . 1 57 57 PHE N N 15 122.984 0.450 . 1 . . . . A 58 PHE N . 30970 1 741 . 1 . 1 58 58 SER HA H 1 3.981 0.030 . 1 . . . . A 59 SER HA . 30970 1 742 . 1 . 1 59 59 SER HA H 1 4.101 0.030 . 1 . . . . A 60 SER HA . 30970 1 743 . 1 . 1 59 59 SER HB2 H 1 3.228 0.030 . 2 . . . . A 60 SER HB2 . 30970 1 744 . 1 . 1 59 59 SER HB3 H 1 3.228 0.030 . 2 . . . . A 60 SER HB3 . 30970 1 745 . 1 . 1 59 59 SER C C 13 177.079 0.450 . 1 . . . . A 60 SER C . 30970 1 746 . 1 . 1 59 59 SER CA C 13 61.733 0.450 . 1 . . . . A 60 SER CA . 30970 1 747 . 1 . 1 60 60 VAL H H 1 7.317 0.030 . 1 . . . . A 61 VAL H . 30970 1 748 . 1 . 1 60 60 VAL HA H 1 3.574 0.030 . 1 . . . . A 61 VAL HA . 30970 1 749 . 1 . 1 60 60 VAL HB H 1 2.261 0.030 . 1 . . . . A 61 VAL HB . 30970 1 750 . 1 . 1 60 60 VAL HG11 H 1 0.907 0.030 . 2 . . . . A 61 VAL HG11 . 30970 1 751 . 1 . 1 60 60 VAL HG12 H 1 0.907 0.030 . 2 . . . . A 61 VAL HG12 . 30970 1 752 . 1 . 1 60 60 VAL HG13 H 1 0.907 0.030 . 2 . . . . A 61 VAL HG13 . 30970 1 753 . 1 . 1 60 60 VAL HG21 H 1 1.052 0.030 . 2 . . . . A 61 VAL HG21 . 30970 1 754 . 1 . 1 60 60 VAL HG22 H 1 1.052 0.030 . 2 . . . . A 61 VAL HG22 . 30970 1 755 . 1 . 1 60 60 VAL HG23 H 1 1.052 0.030 . 2 . . . . A 61 VAL HG23 . 30970 1 756 . 1 . 1 60 60 VAL C C 13 177.301 0.450 . 1 . . . . A 61 VAL C . 30970 1 757 . 1 . 1 60 60 VAL CA C 13 66.131 0.450 . 1 . . . . A 61 VAL CA . 30970 1 758 . 1 . 1 60 60 VAL CB C 13 32.121 0.450 . 1 . . . . A 61 VAL CB . 30970 1 759 . 1 . 1 60 60 VAL CG1 C 13 21.456 0.450 . 1 . . . . A 61 VAL CG1 . 30970 1 760 . 1 . 1 60 60 VAL CG2 C 13 23.000 0.450 . 1 . . . . A 61 VAL CG2 . 30970 1 761 . 1 . 1 60 60 VAL N N 15 122.206 0.450 . 1 . . . . A 61 VAL N . 30970 1 762 . 1 . 1 61 61 ALA H H 1 8.167 0.030 . 1 . . . . A 62 ALA H . 30970 1 763 . 1 . 1 61 61 ALA HA H 1 3.867 0.030 . 1 . . . . A 62 ALA HA . 30970 1 764 . 1 . 1 61 61 ALA HB1 H 1 1.571 0.030 . 1 . . . . A 62 ALA HB1 . 30970 1 765 . 1 . 1 61 61 ALA HB2 H 1 1.571 0.030 . 1 . . . . A 62 ALA HB2 . 30970 1 766 . 1 . 1 61 61 ALA HB3 H 1 1.571 0.030 . 1 . . . . A 62 ALA HB3 . 30970 1 767 . 1 . 1 61 61 ALA C C 13 178.726 0.450 . 1 . . . . A 62 ALA C . 30970 1 768 . 1 . 1 61 61 ALA CA C 13 56.013 0.450 . 1 . . . . A 62 ALA CA . 30970 1 769 . 1 . 1 61 61 ALA CB C 13 18.522 0.450 . 1 . . . . A 62 ALA CB . 30970 1 770 . 1 . 1 61 61 ALA N N 15 120.733 0.450 . 1 . . . . A 62 ALA N . 30970 1 771 . 1 . 1 62 62 LYS H H 1 7.813 0.030 . 1 . . . . A 63 LYS H . 30970 1 772 . 1 . 1 62 62 LYS HA H 1 4.187 0.030 . 1 . . . . A 63 LYS HA . 30970 1 773 . 1 . 1 62 62 LYS HB2 H 1 1.986 0.030 . 2 . . . . A 63 LYS HB2 . 30970 1 774 . 1 . 1 62 62 LYS HB3 H 1 1.986 0.030 . 2 . . . . A 63 LYS HB3 . 30970 1 775 . 1 . 1 62 62 LYS HG2 H 1 1.636 0.030 . 2 . . . . A 63 LYS HG2 . 30970 1 776 . 1 . 1 62 62 LYS HG3 H 1 1.636 0.030 . 2 . . . . A 63 LYS HG3 . 30970 1 777 . 1 . 1 62 62 LYS HD2 H 1 1.767 0.030 . 2 . . . . A 63 LYS HD2 . 30970 1 778 . 1 . 1 62 62 LYS HD3 H 1 1.767 0.030 . 2 . . . . A 63 LYS HD3 . 30970 1 779 . 1 . 1 62 62 LYS HE2 H 1 2.972 0.030 . 2 . . . . A 63 LYS HE2 . 30970 1 780 . 1 . 1 62 62 LYS HE3 H 1 2.972 0.030 . 2 . . . . A 63 LYS HE3 . 30970 1 781 . 1 . 1 62 62 LYS C C 13 179.202 0.450 . 1 . . . . A 63 LYS C . 30970 1 782 . 1 . 1 62 62 LYS CA C 13 59.463 0.450 . 1 . . . . A 63 LYS CA . 30970 1 783 . 1 . 1 62 62 LYS CB C 13 32.363 0.450 . 1 . . . . A 63 LYS CB . 30970 1 784 . 1 . 1 62 62 LYS CG C 13 25.015 0.450 . 1 . . . . A 63 LYS CG . 30970 1 785 . 1 . 1 62 62 LYS CD C 13 28.948 0.450 . 1 . . . . A 63 LYS CD . 30970 1 786 . 1 . 1 62 62 LYS CE C 13 42.033 0.450 . 1 . . . . A 63 LYS CE . 30970 1 787 . 1 . 1 62 62 LYS N N 15 115.917 0.450 . 1 . . . . A 63 LYS N . 30970 1 788 . 1 . 1 63 63 VAL H H 1 7.563 0.030 . 1 . . . . A 64 VAL H . 30970 1 789 . 1 . 1 63 63 VAL HA H 1 3.873 0.030 . 1 . . . . A 64 VAL HA . 30970 1 790 . 1 . 1 63 63 VAL HB H 1 2.202 0.030 . 1 . . . . A 64 VAL HB . 30970 1 791 . 1 . 1 63 63 VAL HG11 H 1 1.052 0.030 . 2 . . . . A 64 VAL HG11 . 30970 1 792 . 1 . 1 63 63 VAL HG12 H 1 1.052 0.030 . 2 . . . . A 64 VAL HG12 . 30970 1 793 . 1 . 1 63 63 VAL HG13 H 1 1.052 0.030 . 2 . . . . A 64 VAL HG13 . 30970 1 794 . 1 . 1 63 63 VAL HG21 H 1 1.134 0.030 . 2 . . . . A 64 VAL HG21 . 30970 1 795 . 1 . 1 63 63 VAL HG22 H 1 1.134 0.030 . 2 . . . . A 64 VAL HG22 . 30970 1 796 . 1 . 1 63 63 VAL HG23 H 1 1.134 0.030 . 2 . . . . A 64 VAL HG23 . 30970 1 797 . 1 . 1 63 63 VAL CA C 13 66.357 0.450 . 1 . . . . A 64 VAL CA . 30970 1 798 . 1 . 1 63 63 VAL CB C 13 31.708 0.450 . 1 . . . . A 64 VAL CB . 30970 1 799 . 1 . 1 63 63 VAL CG1 C 13 22.972 0.450 . 1 . . . . A 64 VAL CG1 . 30970 1 800 . 1 . 1 63 63 VAL CG2 C 13 22.536 0.450 . 1 . . . . A 64 VAL CG2 . 30970 1 801 . 1 . 1 63 63 VAL N N 15 120.087 0.450 . 1 . . . . A 64 VAL N . 30970 1 802 . 1 . 1 64 64 GLU H H 1 8.427 0.030 . 1 . . . . A 65 GLU H . 30970 1 803 . 1 . 1 64 64 GLU HA H 1 4.351 0.030 . 1 . . . . A 65 GLU HA . 30970 1 804 . 1 . 1 64 64 GLU HB2 H 1 1.965 0.030 . 2 . . . . A 65 GLU HB2 . 30970 1 805 . 1 . 1 64 64 GLU HB3 H 1 1.965 0.030 . 2 . . . . A 65 GLU HB3 . 30970 1 806 . 1 . 1 64 64 GLU C C 13 178.932 0.450 . 1 . . . . A 65 GLU C . 30970 1 807 . 1 . 1 64 64 GLU CA C 13 58.378 0.450 . 1 . . . . A 65 GLU CA . 30970 1 808 . 1 . 1 64 64 GLU N N 15 119.101 0.450 . 1 . . . . A 65 GLU N . 30970 1 809 . 1 . 1 65 65 HIS H H 1 8.579 0.030 . 1 . . . . A 66 HIS H . 30970 1 810 . 1 . 1 65 65 HIS HA H 1 4.465 0.030 . 1 . . . . A 66 HIS HA . 30970 1 811 . 1 . 1 65 65 HIS HB2 H 1 3.142 0.030 . 1 . . . . A 66 HIS HB2 . 30970 1 812 . 1 . 1 65 65 HIS HB3 H 1 3.471 0.030 . 1 . . . . A 66 HIS HB3 . 30970 1 813 . 1 . 1 65 65 HIS HD2 H 1 7.055 0.030 . 1 . . . . A 66 HIS HD2 . 30970 1 814 . 1 . 1 65 65 HIS HE1 H 1 7.755 0.030 . 1 . . . . A 66 HIS HE1 . 30970 1 815 . 1 . 1 65 65 HIS C C 13 177.776 0.450 . 1 . . . . A 66 HIS C . 30970 1 816 . 1 . 1 65 65 HIS CA C 13 59.056 0.450 . 1 . . . . A 66 HIS CA . 30970 1 817 . 1 . 1 65 65 HIS CB C 13 31.554 0.450 . 1 . . . . A 66 HIS CB . 30970 1 818 . 1 . 1 65 65 HIS CD2 C 13 118.869 0.450 . 1 . . . . A 66 HIS CD2 . 30970 1 819 . 1 . 1 65 65 HIS CE1 C 13 138.444 0.450 . 1 . . . . A 66 HIS CE1 . 30970 1 820 . 1 . 1 65 65 HIS N N 15 118.219 0.450 . 1 . . . . A 66 HIS N . 30970 1 821 . 1 . 1 65 65 HIS ND1 N 15 233.640 0.450 . 1 . . . . A 66 HIS ND1 . 30970 1 822 . 1 . 1 65 65 HIS NE2 N 15 177.404 0.450 . 1 . . . . A 66 HIS NE2 . 30970 1 823 . 1 . 1 66 66 THR H H 1 8.190 0.030 . 1 . . . . A 67 THR H . 30970 1 824 . 1 . 1 66 66 THR HA H 1 4.042 0.030 . 1 . . . . A 67 THR HA . 30970 1 825 . 1 . 1 66 66 THR HB H 1 4.379 0.030 . 1 . . . . A 67 THR HB . 30970 1 826 . 1 . 1 66 66 THR HG21 H 1 1.395 0.030 . 1 . . . . A 67 THR HG21 . 30970 1 827 . 1 . 1 66 66 THR HG22 H 1 1.395 0.030 . 1 . . . . A 67 THR HG22 . 30970 1 828 . 1 . 1 66 66 THR HG23 H 1 1.395 0.030 . 1 . . . . A 67 THR HG23 . 30970 1 829 . 1 . 1 66 66 THR C C 13 177.301 0.450 . 1 . . . . A 67 THR C . 30970 1 830 . 1 . 1 66 66 THR CA C 13 66.052 0.450 . 1 . . . . A 67 THR CA . 30970 1 831 . 1 . 1 66 66 THR CB C 13 68.747 0.450 . 1 . . . . A 67 THR CB . 30970 1 832 . 1 . 1 66 66 THR CG2 C 13 22.133 0.450 . 1 . . . . A 67 THR CG2 . 30970 1 833 . 1 . 1 66 66 THR N N 15 113.421 0.450 . 1 . . . . A 67 THR N . 30970 1 834 . 1 . 1 67 67 ALA H H 1 8.118 0.030 . 1 . . . . A 68 ALA H . 30970 1 835 . 1 . 1 67 67 ALA HA H 1 4.066 0.030 . 1 . . . . A 68 ALA HA . 30970 1 836 . 1 . 1 67 67 ALA HB1 H 1 1.571 0.030 . 1 . . . . A 68 ALA HB1 . 30970 1 837 . 1 . 1 67 67 ALA HB2 H 1 1.571 0.030 . 1 . . . . A 68 ALA HB2 . 30970 1 838 . 1 . 1 67 67 ALA HB3 H 1 1.571 0.030 . 1 . . . . A 68 ALA HB3 . 30970 1 839 . 1 . 1 67 67 ALA C C 13 178.489 0.450 . 1 . . . . A 68 ALA C . 30970 1 840 . 1 . 1 67 67 ALA CA C 13 55.574 0.450 . 1 . . . . A 68 ALA CA . 30970 1 841 . 1 . 1 67 67 ALA CB C 13 18.511 0.450 . 1 . . . . A 68 ALA CB . 30970 1 842 . 1 . 1 67 67 ALA N N 15 124.566 0.450 . 1 . . . . A 68 ALA N . 30970 1 843 . 1 . 1 68 68 MET H H 1 8.886 0.030 . 1 . . . . A 69 MET H . 30970 1 844 . 1 . 1 68 68 MET HA H 1 3.787 0.030 . 1 . . . . A 69 MET HA . 30970 1 845 . 1 . 1 68 68 MET HB2 H 1 2.286 0.030 . 2 . . . . A 69 MET HB2 . 30970 1 846 . 1 . 1 68 68 MET HB3 H 1 2.286 0.030 . 2 . . . . A 69 MET HB3 . 30970 1 847 . 1 . 1 68 68 MET HG2 H 1 2.429 0.030 . 2 . . . . A 69 MET HG2 . 30970 1 848 . 1 . 1 68 68 MET HG3 H 1 2.278 0.030 . 2 . . . . A 69 MET HG3 . 30970 1 849 . 1 . 1 68 68 MET HE1 H 1 1.925 0.030 . 1 . . . . A 69 MET HE1 . 30970 1 850 . 1 . 1 68 68 MET HE2 H 1 1.925 0.030 . 1 . . . . A 69 MET HE2 . 30970 1 851 . 1 . 1 68 68 MET HE3 H 1 1.925 0.030 . 1 . . . . A 69 MET HE3 . 30970 1 852 . 1 . 1 68 68 MET C C 13 177.554 0.450 . 1 . . . . A 69 MET C . 30970 1 853 . 1 . 1 68 68 MET CA C 13 59.957 0.450 . 1 . . . . A 69 MET CA . 30970 1 854 . 1 . 1 68 68 MET CB C 13 33.400 0.450 . 1 . . . . A 69 MET CB . 30970 1 855 . 1 . 1 68 68 MET CG C 13 32.811 0.450 . 1 . . . . A 69 MET CG . 30970 1 856 . 1 . 1 68 68 MET CE C 13 16.674 0.450 . 1 . . . . A 69 MET CE . 30970 1 857 . 1 . 1 68 68 MET N N 15 118.515 0.450 . 1 . . . . A 69 MET N . 30970 1 858 . 1 . 1 69 69 ASN H H 1 8.227 0.030 . 1 . . . . A 70 ASN H . 30970 1 859 . 1 . 1 69 69 ASN HA H 1 4.571 0.030 . 1 . . . . A 70 ASN HA . 30970 1 860 . 1 . 1 69 69 ASN HB2 H 1 2.794 0.030 . 2 . . . . A 70 ASN HB2 . 30970 1 861 . 1 . 1 69 69 ASN HB3 H 1 2.794 0.030 . 2 . . . . A 70 ASN HB3 . 30970 1 862 . 1 . 1 69 69 ASN HD21 H 1 7.515 0.030 . 2 . . . . A 70 ASN HD21 . 30970 1 863 . 1 . 1 69 69 ASN HD22 H 1 6.336 0.030 . 2 . . . . A 70 ASN HD22 . 30970 1 864 . 1 . 1 69 69 ASN C C 13 177.554 0.450 . 1 . . . . A 70 ASN C . 30970 1 865 . 1 . 1 69 69 ASN CA C 13 56.012 0.450 . 1 . . . . A 70 ASN CA . 30970 1 866 . 1 . 1 69 69 ASN CB C 13 38.287 0.450 . 1 . . . . A 70 ASN CB . 30970 1 867 . 1 . 1 69 69 ASN N N 15 117.424 0.450 . 1 . . . . A 70 ASN N . 30970 1 868 . 1 . 1 69 69 ASN ND2 N 15 110.482 0.450 . 1 . . . . A 70 ASN ND2 . 30970 1 869 . 1 . 1 70 70 LEU H H 1 7.394 0.030 . 1 . . . . A 71 LEU H . 30970 1 870 . 1 . 1 70 70 LEU HA H 1 4.112 0.030 . 1 . . . . A 71 LEU HA . 30970 1 871 . 1 . 1 70 70 LEU HB2 H 1 1.985 0.030 . 1 . . . . A 71 LEU HB2 . 30970 1 872 . 1 . 1 70 70 LEU HB3 H 1 1.508 0.030 . 1 . . . . A 71 LEU HB3 . 30970 1 873 . 1 . 1 70 70 LEU HG H 1 1.817 0.030 . 1 . . . . A 71 LEU HG . 30970 1 874 . 1 . 1 70 70 LEU HD11 H 1 0.878 0.030 . 2 . . . . A 71 LEU HD11 . 30970 1 875 . 1 . 1 70 70 LEU HD12 H 1 0.878 0.030 . 2 . . . . A 71 LEU HD12 . 30970 1 876 . 1 . 1 70 70 LEU HD13 H 1 0.878 0.030 . 2 . . . . A 71 LEU HD13 . 30970 1 877 . 1 . 1 70 70 LEU HD21 H 1 0.859 0.030 . 2 . . . . A 71 LEU HD21 . 30970 1 878 . 1 . 1 70 70 LEU HD22 H 1 0.859 0.030 . 2 . . . . A 71 LEU HD22 . 30970 1 879 . 1 . 1 70 70 LEU HD23 H 1 0.859 0.030 . 2 . . . . A 71 LEU HD23 . 30970 1 880 . 1 . 1 70 70 LEU C C 13 178.251 0.450 . 1 . . . . A 71 LEU C . 30970 1 881 . 1 . 1 70 70 LEU CA C 13 57.961 0.450 . 1 . . . . A 71 LEU CA . 30970 1 882 . 1 . 1 70 70 LEU CB C 13 42.200 0.450 . 1 . . . . A 71 LEU CB . 30970 1 883 . 1 . 1 70 70 LEU CG C 13 26.649 0.450 . 1 . . . . A 71 LEU CG . 30970 1 884 . 1 . 1 70 70 LEU CD1 C 13 24.934 0.450 . 1 . . . . A 71 LEU CD1 . 30970 1 885 . 1 . 1 70 70 LEU CD2 C 13 23.581 0.450 . 1 . . . . A 71 LEU CD2 . 30970 1 886 . 1 . 1 70 70 LEU N N 15 119.941 0.450 . 1 . . . . A 71 LEU N . 30970 1 887 . 1 . 1 71 71 VAL H H 1 8.034 0.030 . 1 . . . . A 72 VAL H . 30970 1 888 . 1 . 1 71 71 VAL HA H 1 3.649 0.030 . 1 . . . . A 72 VAL HA . 30970 1 889 . 1 . 1 71 71 VAL HB H 1 2.378 0.030 . 1 . . . . A 72 VAL HB . 30970 1 890 . 1 . 1 71 71 VAL HG11 H 1 1.364 0.030 . 2 . . . . A 72 VAL HG11 . 30970 1 891 . 1 . 1 71 71 VAL HG12 H 1 1.364 0.030 . 2 . . . . A 72 VAL HG12 . 30970 1 892 . 1 . 1 71 71 VAL HG13 H 1 1.364 0.030 . 2 . . . . A 72 VAL HG13 . 30970 1 893 . 1 . 1 71 71 VAL HG21 H 1 1.259 0.030 . 2 . . . . A 72 VAL HG21 . 30970 1 894 . 1 . 1 71 71 VAL HG22 H 1 1.259 0.030 . 2 . . . . A 72 VAL HG22 . 30970 1 895 . 1 . 1 71 71 VAL HG23 H 1 1.259 0.030 . 2 . . . . A 72 VAL HG23 . 30970 1 896 . 1 . 1 71 71 VAL C C 13 177.744 0.450 . 1 . . . . A 72 VAL C . 30970 1 897 . 1 . 1 71 71 VAL CA C 13 66.600 0.450 . 1 . . . . A 72 VAL CA . 30970 1 898 . 1 . 1 71 71 VAL CB C 13 31.755 0.450 . 1 . . . . A 72 VAL CB . 30970 1 899 . 1 . 1 71 71 VAL CG1 C 13 23.677 0.450 . 1 . . . . A 72 VAL CG1 . 30970 1 900 . 1 . 1 71 71 VAL CG2 C 13 23.385 0.450 . 1 . . . . A 72 VAL CG2 . 30970 1 901 . 1 . 1 71 71 VAL N N 15 118.704 0.450 . 1 . . . . A 72 VAL N . 30970 1 902 . 1 . 1 72 72 ASP H H 1 8.957 0.030 . 1 . . . . A 73 ASP H . 30970 1 903 . 1 . 1 72 72 ASP HA H 1 4.230 0.030 . 1 . . . . A 73 ASP HA . 30970 1 904 . 1 . 1 72 72 ASP HB2 H 1 2.941 0.030 . 1 . . . . A 73 ASP HB2 . 30970 1 905 . 1 . 1 72 72 ASP HB3 H 1 2.806 0.030 . 1 . . . . A 73 ASP HB3 . 30970 1 906 . 1 . 1 72 72 ASP C C 13 178.346 0.450 . 1 . . . . A 73 ASP C . 30970 1 907 . 1 . 1 72 72 ASP CA C 13 57.734 0.450 . 1 . . . . A 73 ASP CA . 30970 1 908 . 1 . 1 72 72 ASP CB C 13 42.096 0.450 . 1 . . . . A 73 ASP CB . 30970 1 909 . 1 . 1 72 72 ASP N N 15 120.378 0.450 . 1 . . . . A 73 ASP N . 30970 1 910 . 1 . 1 73 73 LYS H H 1 7.553 0.030 . 1 . . . . A 74 LYS H . 30970 1 911 . 1 . 1 73 73 LYS HA H 1 4.051 0.030 . 1 . . . . A 74 LYS HA . 30970 1 912 . 1 . 1 73 73 LYS HB2 H 1 2.055 0.030 . 2 . . . . A 74 LYS HB2 . 30970 1 913 . 1 . 1 73 73 LYS HB3 H 1 1.637 0.030 . 2 . . . . A 74 LYS HB3 . 30970 1 914 . 1 . 1 73 73 LYS HG2 H 1 1.757 0.030 . 2 . . . . A 74 LYS HG2 . 30970 1 915 . 1 . 1 73 73 LYS HG3 H 1 1.502 0.030 . 2 . . . . A 74 LYS HG3 . 30970 1 916 . 1 . 1 73 73 LYS HD2 H 1 1.609 0.030 . 2 . . . . A 74 LYS HD2 . 30970 1 917 . 1 . 1 73 73 LYS HD3 H 1 1.609 0.030 . 2 . . . . A 74 LYS HD3 . 30970 1 918 . 1 . 1 73 73 LYS HE2 H 1 2.960 0.030 . 2 . . . . A 74 LYS HE2 . 30970 1 919 . 1 . 1 73 73 LYS HE3 H 1 2.960 0.030 . 2 . . . . A 74 LYS HE3 . 30970 1 920 . 1 . 1 73 73 LYS C C 13 179.186 0.450 . 1 . . . . A 74 LYS C . 30970 1 921 . 1 . 1 73 73 LYS CA C 13 59.568 0.450 . 1 . . . . A 74 LYS CA . 30970 1 922 . 1 . 1 73 73 LYS CB C 13 32.644 0.450 . 1 . . . . A 74 LYS CB . 30970 1 923 . 1 . 1 73 73 LYS CG C 13 25.535 0.450 . 1 . . . . A 74 LYS CG . 30970 1 924 . 1 . 1 73 73 LYS CD C 13 29.341 0.450 . 1 . . . . A 74 LYS CD . 30970 1 925 . 1 . 1 73 73 LYS CE C 13 42.105 0.450 . 1 . . . . A 74 LYS CE . 30970 1 926 . 1 . 1 73 73 LYS N N 15 116.949 0.450 . 1 . . . . A 74 LYS N . 30970 1 927 . 1 . 1 74 74 MET H H 1 7.652 0.030 . 1 . . . . A 75 MET H . 30970 1 928 . 1 . 1 74 74 MET HA H 1 3.963 0.030 . 1 . . . . A 75 MET HA . 30970 1 929 . 1 . 1 74 74 MET HB2 H 1 1.583 0.030 . 2 . . . . A 75 MET HB2 . 30970 1 930 . 1 . 1 74 74 MET HB3 H 1 1.583 0.030 . 2 . . . . A 75 MET HB3 . 30970 1 931 . 1 . 1 74 74 MET HG2 H 1 2.207 0.030 . 2 . . . . A 75 MET HG2 . 30970 1 932 . 1 . 1 74 74 MET HG3 H 1 1.880 0.030 . 2 . . . . A 75 MET HG3 . 30970 1 933 . 1 . 1 74 74 MET HE1 H 1 1.017 0.030 . 1 . . . . A 75 MET HE1 . 30970 1 934 . 1 . 1 74 74 MET HE2 H 1 1.017 0.030 . 1 . . . . A 75 MET HE2 . 30970 1 935 . 1 . 1 74 74 MET HE3 H 1 1.017 0.030 . 1 . . . . A 75 MET HE3 . 30970 1 936 . 1 . 1 74 74 MET C C 13 179.407 0.450 . 1 . . . . A 75 MET C . 30970 1 937 . 1 . 1 74 74 MET CA C 13 58.807 0.450 . 1 . . . . A 75 MET CA . 30970 1 938 . 1 . 1 74 74 MET CB C 13 32.111 0.450 . 1 . . . . A 75 MET CB . 30970 1 939 . 1 . 1 74 74 MET CG C 13 31.775 0.450 . 1 . . . . A 75 MET CG . 30970 1 940 . 1 . 1 74 74 MET CE C 13 16.371 0.450 . 1 . . . . A 75 MET CE . 30970 1 941 . 1 . 1 74 74 MET N N 15 119.722 0.450 . 1 . . . . A 75 MET N . 30970 1 942 . 1 . 1 75 75 LEU H H 1 8.534 0.030 . 1 . . . . A 76 LEU H . 30970 1 943 . 1 . 1 75 75 LEU HA H 1 4.031 0.030 . 1 . . . . A 76 LEU HA . 30970 1 944 . 1 . 1 75 75 LEU HB2 H 1 1.893 0.030 . 1 . . . . A 76 LEU HB2 . 30970 1 945 . 1 . 1 75 75 LEU HB3 H 1 1.361 0.030 . 1 . . . . A 76 LEU HB3 . 30970 1 946 . 1 . 1 75 75 LEU HG H 1 1.671 0.030 . 1 . . . . A 76 LEU HG . 30970 1 947 . 1 . 1 75 75 LEU HD11 H 1 0.654 0.030 . 2 . . . . A 76 LEU HD11 . 30970 1 948 . 1 . 1 75 75 LEU HD12 H 1 0.654 0.030 . 2 . . . . A 76 LEU HD12 . 30970 1 949 . 1 . 1 75 75 LEU HD13 H 1 0.654 0.030 . 2 . . . . A 76 LEU HD13 . 30970 1 950 . 1 . 1 75 75 LEU HD21 H 1 0.856 0.030 . 2 . . . . A 76 LEU HD21 . 30970 1 951 . 1 . 1 75 75 LEU HD22 H 1 0.856 0.030 . 2 . . . . A 76 LEU HD22 . 30970 1 952 . 1 . 1 75 75 LEU HD23 H 1 0.856 0.030 . 2 . . . . A 76 LEU HD23 . 30970 1 953 . 1 . 1 75 75 LEU C C 13 178.505 0.450 . 1 . . . . A 76 LEU C . 30970 1 954 . 1 . 1 75 75 LEU CA C 13 57.467 0.450 . 1 . . . . A 76 LEU CA . 30970 1 955 . 1 . 1 75 75 LEU CB C 13 41.916 0.450 . 1 . . . . A 76 LEU CB . 30970 1 956 . 1 . 1 75 75 LEU CG C 13 26.810 0.450 . 1 . . . . A 76 LEU CG . 30970 1 957 . 1 . 1 75 75 LEU CD1 C 13 25.562 0.450 . 1 . . . . A 76 LEU CD1 . 30970 1 958 . 1 . 1 75 75 LEU CD2 C 13 23.739 0.450 . 1 . . . . A 76 LEU CD2 . 30970 1 959 . 1 . 1 75 75 LEU N N 15 120.512 0.450 . 1 . . . . A 76 LEU N . 30970 1 960 . 1 . 1 76 76 ASN H H 1 7.712 0.030 . 1 . . . . A 77 ASN H . 30970 1 961 . 1 . 1 76 76 ASN HA H 1 4.823 0.030 . 1 . . . . A 77 ASN HA . 30970 1 962 . 1 . 1 76 76 ASN HB2 H 1 2.942 0.030 . 2 . . . . A 77 ASN HB2 . 30970 1 963 . 1 . 1 76 76 ASN HB3 H 1 2.661 0.030 . 2 . . . . A 77 ASN HB3 . 30970 1 964 . 1 . 1 76 76 ASN HD21 H 1 7.542 0.030 . 2 . . . . A 77 ASN HD21 . 30970 1 965 . 1 . 1 76 76 ASN HD22 H 1 6.701 0.030 . 2 . . . . A 77 ASN HD22 . 30970 1 966 . 1 . 1 76 76 ASN C C 13 174.322 0.450 . 1 . . . . A 77 ASN C . 30970 1 967 . 1 . 1 76 76 ASN CA C 13 53.206 0.450 . 1 . . . . A 77 ASN CA . 30970 1 968 . 1 . 1 76 76 ASN CB C 13 39.289 0.450 . 1 . . . . A 77 ASN CB . 30970 1 969 . 1 . 1 76 76 ASN N N 15 115.073 0.450 . 1 . . . . A 77 ASN N . 30970 1 970 . 1 . 1 76 76 ASN ND2 N 15 115.455 0.450 . 1 . . . . A 77 ASN ND2 . 30970 1 971 . 1 . 1 77 77 SER H H 1 7.840 0.030 . 1 . . . . A 78 SER H . 30970 1 972 . 1 . 1 77 77 SER HA H 1 4.371 0.030 . 1 . . . . A 78 SER HA . 30970 1 973 . 1 . 1 77 77 SER HB2 H 1 4.085 0.030 . 2 . . . . A 78 SER HB2 . 30970 1 974 . 1 . 1 77 77 SER HB3 H 1 4.045 0.030 . 2 . . . . A 78 SER HB3 . 30970 1 975 . 1 . 1 77 77 SER C C 13 173.989 0.450 . 1 . . . . A 78 SER C . 30970 1 976 . 1 . 1 77 77 SER CA C 13 59.248 0.450 . 1 . . . . A 78 SER CA . 30970 1 977 . 1 . 1 77 77 SER CB C 13 61.984 0.450 . 1 . . . . A 78 SER CB . 30970 1 978 . 1 . 1 77 77 SER N N 15 111.937 0.450 . 1 . . . . A 78 SER N . 30970 1 979 . 1 . 1 78 78 GLU H H 1 8.526 0.030 . 1 . . . . A 79 GLU H . 30970 1 980 . 1 . 1 78 78 GLU HA H 1 4.224 0.030 . 1 . . . . A 79 GLU HA . 30970 1 981 . 1 . 1 78 78 GLU HB2 H 1 2.112 0.030 . 2 . . . . A 79 GLU HB2 . 30970 1 982 . 1 . 1 78 78 GLU HB3 H 1 1.911 0.030 . 2 . . . . A 79 GLU HB3 . 30970 1 983 . 1 . 1 78 78 GLU HG2 H 1 2.241 0.030 . 2 . . . . A 79 GLU HG2 . 30970 1 984 . 1 . 1 78 78 GLU HG3 H 1 2.192 0.030 . 2 . . . . A 79 GLU HG3 . 30970 1 985 . 1 . 1 78 78 GLU C C 13 176.350 0.450 . 1 . . . . A 79 GLU C . 30970 1 986 . 1 . 1 78 78 GLU CA C 13 57.368 0.450 . 1 . . . . A 79 GLU CA . 30970 1 987 . 1 . 1 78 78 GLU CB C 13 30.495 0.450 . 1 . . . . A 79 GLU CB . 30970 1 988 . 1 . 1 78 78 GLU CG C 13 36.753 0.450 . 1 . . . . A 79 GLU CG . 30970 1 989 . 1 . 1 78 78 GLU N N 15 118.558 0.450 . 1 . . . . A 79 GLU N . 30970 1 990 . 1 . 1 79 79 ILE H H 1 7.204 0.030 . 1 . . . . A 80 ILE H . 30970 1 991 . 1 . 1 79 79 ILE HA H 1 4.371 0.030 . 1 . . . . A 80 ILE HA . 30970 1 992 . 1 . 1 79 79 ILE HB H 1 1.681 0.030 . 1 . . . . A 80 ILE HB . 30970 1 993 . 1 . 1 79 79 ILE HG12 H 1 1.270 0.030 . 2 . . . . A 80 ILE HG12 . 30970 1 994 . 1 . 1 79 79 ILE HG13 H 1 0.907 0.030 . 2 . . . . A 80 ILE HG13 . 30970 1 995 . 1 . 1 79 79 ILE HG21 H 1 0.759 0.030 . 1 . . . . A 80 ILE HG21 . 30970 1 996 . 1 . 1 79 79 ILE HG22 H 1 0.759 0.030 . 1 . . . . A 80 ILE HG22 . 30970 1 997 . 1 . 1 79 79 ILE HG23 H 1 0.759 0.030 . 1 . . . . A 80 ILE HG23 . 30970 1 998 . 1 . 1 79 79 ILE HD11 H 1 0.809 0.030 . 1 . . . . A 80 ILE HD11 . 30970 1 999 . 1 . 1 79 79 ILE HD12 H 1 0.809 0.030 . 1 . . . . A 80 ILE HD12 . 30970 1 1000 . 1 . 1 79 79 ILE HD13 H 1 0.809 0.030 . 1 . . . . A 80 ILE HD13 . 30970 1 1001 . 1 . 1 79 79 ILE C C 13 174.021 0.450 . 1 . . . . A 80 ILE C . 30970 1 1002 . 1 . 1 79 79 ILE CA C 13 59.388 0.450 . 1 . . . . A 80 ILE CA . 30970 1 1003 . 1 . 1 79 79 ILE CB C 13 40.941 0.450 . 1 . . . . A 80 ILE CB . 30970 1 1004 . 1 . 1 79 79 ILE CG1 C 13 26.198 0.450 . 1 . . . . A 80 ILE CG1 . 30970 1 1005 . 1 . 1 79 79 ILE CG2 C 13 17.440 0.450 . 1 . . . . A 80 ILE CG2 . 30970 1 1006 . 1 . 1 79 79 ILE CD1 C 13 13.905 0.450 . 1 . . . . A 80 ILE CD1 . 30970 1 1007 . 1 . 1 79 79 ILE N N 15 114.777 0.450 . 1 . . . . A 80 ILE N . 30970 1 1008 . 1 . 1 80 80 LYS H H 1 8.210 0.030 . 1 . . . . A 81 LYS H . 30970 1 1009 . 1 . 1 80 80 LYS HA H 1 4.254 0.030 . 1 . . . . A 81 LYS HA . 30970 1 1010 . 1 . 1 80 80 LYS HB2 H 1 1.731 0.030 . 2 . . . . A 81 LYS HB2 . 30970 1 1011 . 1 . 1 80 80 LYS HB3 H 1 1.698 0.030 . 2 . . . . A 81 LYS HB3 . 30970 1 1012 . 1 . 1 80 80 LYS HG2 H 1 1.463 0.030 . 2 . . . . A 81 LYS HG2 . 30970 1 1013 . 1 . 1 80 80 LYS HG3 H 1 1.377 0.030 . 2 . . . . A 81 LYS HG3 . 30970 1 1014 . 1 . 1 80 80 LYS HD2 H 1 1.675 0.030 . 2 . . . . A 81 LYS HD2 . 30970 1 1015 . 1 . 1 80 80 LYS HD3 H 1 1.675 0.030 . 2 . . . . A 81 LYS HD3 . 30970 1 1016 . 1 . 1 80 80 LYS HE2 H 1 3.012 0.030 . 2 . . . . A 81 LYS HE2 . 30970 1 1017 . 1 . 1 80 80 LYS HE3 H 1 2.995 0.030 . 2 . . . . A 81 LYS HE3 . 30970 1 1018 . 1 . 1 80 80 LYS C C 13 175.938 0.450 . 1 . . . . A 81 LYS C . 30970 1 1019 . 1 . 1 80 80 LYS CA C 13 55.491 0.450 . 1 . . . . A 81 LYS CA . 30970 1 1020 . 1 . 1 80 80 LYS CB C 13 32.913 0.450 . 1 . . . . A 81 LYS CB . 30970 1 1021 . 1 . 1 80 80 LYS CG C 13 24.782 0.450 . 1 . . . . A 81 LYS CG . 30970 1 1022 . 1 . 1 80 80 LYS CD C 13 28.890 0.450 . 1 . . . . A 81 LYS CD . 30970 1 1023 . 1 . 1 80 80 LYS CE C 13 42.051 0.450 . 1 . . . . A 81 LYS CE . 30970 1 1024 . 1 . 1 80 80 LYS N N 15 124.347 0.450 . 1 . . . . A 81 LYS N . 30970 1 1025 . 1 . 1 81 81 ILE H H 1 8.719 0.030 . 1 . . . . A 82 ILE H . 30970 1 1026 . 1 . 1 81 81 ILE HA H 1 3.771 0.030 . 1 . . . . A 82 ILE HA . 30970 1 1027 . 1 . 1 81 81 ILE HB H 1 1.825 0.030 . 1 . . . . A 82 ILE HB . 30970 1 1028 . 1 . 1 81 81 ILE HG12 H 1 1.661 0.030 . 2 . . . . A 82 ILE HG12 . 30970 1 1029 . 1 . 1 81 81 ILE HG13 H 1 0.791 0.030 . 2 . . . . A 82 ILE HG13 . 30970 1 1030 . 1 . 1 81 81 ILE HG21 H 1 0.967 0.030 . 1 . . . . A 82 ILE HG21 . 30970 1 1031 . 1 . 1 81 81 ILE HG22 H 1 0.967 0.030 . 1 . . . . A 82 ILE HG22 . 30970 1 1032 . 1 . 1 81 81 ILE HG23 H 1 0.967 0.030 . 1 . . . . A 82 ILE HG23 . 30970 1 1033 . 1 . 1 81 81 ILE HD11 H 1 0.788 0.030 . 1 . . . . A 82 ILE HD11 . 30970 1 1034 . 1 . 1 81 81 ILE HD12 H 1 0.788 0.030 . 1 . . . . A 82 ILE HD12 . 30970 1 1035 . 1 . 1 81 81 ILE HD13 H 1 0.788 0.030 . 1 . . . . A 82 ILE HD13 . 30970 1 1036 . 1 . 1 81 81 ILE C C 13 175.472 0.450 . 1 . . . . A 82 ILE C . 30970 1 1037 . 1 . 1 81 81 ILE CA C 13 63.273 0.450 . 1 . . . . A 82 ILE CA . 30970 1 1038 . 1 . 1 81 81 ILE CB C 13 37.356 0.450 . 1 . . . . A 82 ILE CB . 30970 1 1039 . 1 . 1 81 81 ILE CG1 C 13 27.984 0.450 . 1 . . . . A 82 ILE CG1 . 30970 1 1040 . 1 . 1 81 81 ILE CG2 C 13 17.968 0.450 . 1 . . . . A 82 ILE CG2 . 30970 1 1041 . 1 . 1 81 81 ILE CD1 C 13 13.753 0.450 . 1 . . . . A 82 ILE CD1 . 30970 1 1042 . 1 . 1 81 81 ILE N N 15 124.048 0.450 . 1 . . . . A 82 ILE N . 30970 1 1043 . 1 . 1 82 82 THR H H 1 6.906 0.030 . 1 . . . . A 83 THR H . 30970 1 1044 . 1 . 1 82 82 THR HB H 1 4.651 0.030 . 1 . . . . A 83 THR HB . 30970 1 1045 . 1 . 1 82 82 THR HG21 H 1 1.206 0.030 . 1 . . . . A 83 THR HG21 . 30970 1 1046 . 1 . 1 82 82 THR HG22 H 1 1.206 0.030 . 1 . . . . A 83 THR HG22 . 30970 1 1047 . 1 . 1 82 82 THR HG23 H 1 1.206 0.030 . 1 . . . . A 83 THR HG23 . 30970 1 1048 . 1 . 1 82 82 THR CA C 13 59.295 0.450 . 1 . . . . A 83 THR CA . 30970 1 1049 . 1 . 1 82 82 THR CB C 13 72.387 0.450 . 1 . . . . A 83 THR CB . 30970 1 1050 . 1 . 1 82 82 THR CG2 C 13 21.807 0.450 . 1 . . . . A 83 THR CG2 . 30970 1 1051 . 1 . 1 82 82 THR N N 15 116.452 0.450 . 1 . . . . A 83 THR N . 30970 1 1052 . 1 . 1 83 83 SER HA H 1 4.183 0.030 . 1 . . . . A 84 SER HA . 30970 1 1053 . 1 . 1 83 83 SER C C 13 176.356 0.450 . 1 . . . . A 84 SER C . 30970 1 1054 . 1 . 1 83 83 SER CA C 13 61.985 0.450 . 1 . . . . A 84 SER CA . 30970 1 1055 . 1 . 1 83 83 SER CB C 13 62.282 0.450 . 1 . . . . A 84 SER CB . 30970 1 1056 . 1 . 1 84 84 ASP H H 1 8.243 0.030 . 1 . . . . A 85 ASP H . 30970 1 1057 . 1 . 1 84 84 ASP HA H 1 4.479 0.030 . 1 . . . . A 85 ASP HA . 30970 1 1058 . 1 . 1 84 84 ASP HB2 H 1 2.651 0.030 . 2 . . . . A 85 ASP HB2 . 30970 1 1059 . 1 . 1 84 84 ASP HB3 H 1 2.651 0.030 . 2 . . . . A 85 ASP HB3 . 30970 1 1060 . 1 . 1 84 84 ASP C C 13 177.982 0.450 . 1 . . . . A 85 ASP C . 30970 1 1061 . 1 . 1 84 84 ASP CA C 13 56.798 0.450 . 1 . . . . A 85 ASP CA . 30970 1 1062 . 1 . 1 84 84 ASP CB C 13 40.729 0.450 . 1 . . . . A 85 ASP CB . 30970 1 1063 . 1 . 1 84 84 ASP N N 15 120.304 0.450 . 1 . . . . A 85 ASP N . 30970 1 1064 . 1 . 1 85 85 LEU H H 1 7.627 0.030 . 1 . . . . A 86 LEU H . 30970 1 1065 . 1 . 1 85 85 LEU HA H 1 4.156 0.030 . 1 . . . . A 86 LEU HA . 30970 1 1066 . 1 . 1 85 85 LEU HB2 H 1 1.817 0.030 . 2 . . . . A 86 LEU HB2 . 30970 1 1067 . 1 . 1 85 85 LEU HB3 H 1 1.777 0.030 . 2 . . . . A 86 LEU HB3 . 30970 1 1068 . 1 . 1 85 85 LEU HG H 1 1.684 0.030 . 1 . . . . A 86 LEU HG . 30970 1 1069 . 1 . 1 85 85 LEU HD11 H 1 0.987 0.030 . 2 . . . . A 86 LEU HD11 . 30970 1 1070 . 1 . 1 85 85 LEU HD12 H 1 0.987 0.030 . 2 . . . . A 86 LEU HD12 . 30970 1 1071 . 1 . 1 85 85 LEU HD13 H 1 0.987 0.030 . 2 . . . . A 86 LEU HD13 . 30970 1 1072 . 1 . 1 85 85 LEU HD21 H 1 0.819 0.030 . 2 . . . . A 86 LEU HD21 . 30970 1 1073 . 1 . 1 85 85 LEU HD22 H 1 0.819 0.030 . 2 . . . . A 86 LEU HD22 . 30970 1 1074 . 1 . 1 85 85 LEU HD23 H 1 0.819 0.030 . 2 . . . . A 86 LEU HD23 . 30970 1 1075 . 1 . 1 85 85 LEU C C 13 178.489 0.450 . 1 . . . . A 86 LEU C . 30970 1 1076 . 1 . 1 85 85 LEU CA C 13 57.680 0.450 . 1 . . . . A 86 LEU CA . 30970 1 1077 . 1 . 1 85 85 LEU CB C 13 41.814 0.450 . 1 . . . . A 86 LEU CB . 30970 1 1078 . 1 . 1 85 85 LEU CG C 13 27.098 0.450 . 1 . . . . A 86 LEU CG . 30970 1 1079 . 1 . 1 85 85 LEU CD1 C 13 24.871 0.450 . 1 . . . . A 86 LEU CD1 . 30970 1 1080 . 1 . 1 85 85 LEU CD2 C 13 25.502 0.450 . 1 . . . . A 86 LEU CD2 . 30970 1 1081 . 1 . 1 85 85 LEU N N 15 121.418 0.450 . 1 . . . . A 86 LEU N . 30970 1 1082 . 1 . 1 86 86 ILE H H 1 7.794 0.030 . 1 . . . . A 87 ILE H . 30970 1 1083 . 1 . 1 86 86 ILE HA H 1 3.652 0.030 . 1 . . . . A 87 ILE HA . 30970 1 1084 . 1 . 1 86 86 ILE HB H 1 2.122 0.030 . 1 . . . . A 87 ILE HB . 30970 1 1085 . 1 . 1 86 86 ILE HG12 H 1 2.038 0.030 . 2 . . . . A 87 ILE HG12 . 30970 1 1086 . 1 . 1 86 86 ILE HG13 H 1 1.203 0.030 . 2 . . . . A 87 ILE HG13 . 30970 1 1087 . 1 . 1 86 86 ILE HG21 H 1 1.029 0.030 . 1 . . . . A 87 ILE HG21 . 30970 1 1088 . 1 . 1 86 86 ILE HG22 H 1 1.029 0.030 . 1 . . . . A 87 ILE HG22 . 30970 1 1089 . 1 . 1 86 86 ILE HG23 H 1 1.029 0.030 . 1 . . . . A 87 ILE HG23 . 30970 1 1090 . 1 . 1 86 86 ILE HD11 H 1 1.002 0.030 . 1 . . . . A 87 ILE HD11 . 30970 1 1091 . 1 . 1 86 86 ILE HD12 H 1 1.002 0.030 . 1 . . . . A 87 ILE HD12 . 30970 1 1092 . 1 . 1 86 86 ILE HD13 H 1 1.002 0.030 . 1 . . . . A 87 ILE HD13 . 30970 1 1093 . 1 . 1 86 86 ILE C C 13 177.792 0.450 . 1 . . . . A 87 ILE C . 30970 1 1094 . 1 . 1 86 86 ILE CA C 13 66.585 0.450 . 1 . . . . A 87 ILE CA . 30970 1 1095 . 1 . 1 86 86 ILE CB C 13 37.724 0.450 . 1 . . . . A 87 ILE CB . 30970 1 1096 . 1 . 1 86 86 ILE CG1 C 13 29.867 0.450 . 1 . . . . A 87 ILE CG1 . 30970 1 1097 . 1 . 1 86 86 ILE CG2 C 13 17.670 0.450 . 1 . . . . A 87 ILE CG2 . 30970 1 1098 . 1 . 1 86 86 ILE CD1 C 13 13.883 0.450 . 1 . . . . A 87 ILE CD1 . 30970 1 1099 . 1 . 1 86 86 ILE N N 15 118.953 0.450 . 1 . . . . A 87 ILE N . 30970 1 1100 . 1 . 1 87 87 ASP H H 1 8.121 0.030 . 1 . . . . A 88 ASP H . 30970 1 1101 . 1 . 1 87 87 ASP HA H 1 4.429 0.030 . 1 . . . . A 88 ASP HA . 30970 1 1102 . 1 . 1 87 87 ASP HB2 H 1 2.840 0.030 . 2 . . . . A 88 ASP HB2 . 30970 1 1103 . 1 . 1 87 87 ASP HB3 H 1 2.732 0.030 . 2 . . . . A 88 ASP HB3 . 30970 1 1104 . 1 . 1 87 87 ASP C C 13 178.251 0.450 . 1 . . . . A 88 ASP C . 30970 1 1105 . 1 . 1 87 87 ASP CA C 13 57.688 0.450 . 1 . . . . A 88 ASP CA . 30970 1 1106 . 1 . 1 87 87 ASP CB C 13 41.158 0.450 . 1 . . . . A 88 ASP CB . 30970 1 1107 . 1 . 1 87 87 ASP N N 15 118.878 0.450 . 1 . . . . A 88 ASP N . 30970 1 1108 . 1 . 1 88 88 LYS H H 1 7.947 0.030 . 1 . . . . A 89 LYS H . 30970 1 1109 . 1 . 1 88 88 LYS HA H 1 4.047 0.030 . 1 . . . . A 89 LYS HA . 30970 1 1110 . 1 . 1 88 88 LYS HB2 H 1 2.127 0.030 . 2 . . . . A 89 LYS HB2 . 30970 1 1111 . 1 . 1 88 88 LYS HB3 H 1 1.903 0.030 . 2 . . . . A 89 LYS HB3 . 30970 1 1112 . 1 . 1 88 88 LYS HG2 H 1 1.736 0.030 . 2 . . . . A 89 LYS HG2 . 30970 1 1113 . 1 . 1 88 88 LYS HG3 H 1 1.440 0.030 . 2 . . . . A 89 LYS HG3 . 30970 1 1114 . 1 . 1 88 88 LYS HD2 H 1 1.632 0.030 . 2 . . . . A 89 LYS HD2 . 30970 1 1115 . 1 . 1 88 88 LYS HD3 H 1 1.632 0.030 . 2 . . . . A 89 LYS HD3 . 30970 1 1116 . 1 . 1 88 88 LYS HE2 H 1 2.860 0.030 . 2 . . . . A 89 LYS HE2 . 30970 1 1117 . 1 . 1 88 88 LYS HE3 H 1 2.860 0.030 . 2 . . . . A 89 LYS HE3 . 30970 1 1118 . 1 . 1 88 88 LYS C C 13 179.534 0.450 . 1 . . . . A 89 LYS C . 30970 1 1119 . 1 . 1 88 88 LYS CA C 13 59.841 0.450 . 1 . . . . A 89 LYS CA . 30970 1 1120 . 1 . 1 88 88 LYS CB C 13 32.567 0.450 . 1 . . . . A 89 LYS CB . 30970 1 1121 . 1 . 1 88 88 LYS CG C 13 25.607 0.450 . 1 . . . . A 89 LYS CG . 30970 1 1122 . 1 . 1 88 88 LYS CD C 13 29.234 0.450 . 1 . . . . A 89 LYS CD . 30970 1 1123 . 1 . 1 88 88 LYS CE C 13 41.892 0.450 . 1 . . . . A 89 LYS CE . 30970 1 1124 . 1 . 1 88 88 LYS N N 15 119.198 0.450 . 1 . . . . A 89 LYS N . 30970 1 1125 . 1 . 1 89 89 ILE H H 1 8.188 0.030 . 1 . . . . A 90 ILE H . 30970 1 1126 . 1 . 1 89 89 ILE HA H 1 3.699 0.030 . 1 . . . . A 90 ILE HA . 30970 1 1127 . 1 . 1 89 89 ILE HB H 1 2.299 0.030 . 1 . . . . A 90 ILE HB . 30970 1 1128 . 1 . 1 89 89 ILE HG12 H 1 1.776 0.030 . 2 . . . . A 90 ILE HG12 . 30970 1 1129 . 1 . 1 89 89 ILE HG13 H 1 1.465 0.030 . 2 . . . . A 90 ILE HG13 . 30970 1 1130 . 1 . 1 89 89 ILE HG21 H 1 1.033 0.030 . 1 . . . . A 90 ILE HG21 . 30970 1 1131 . 1 . 1 89 89 ILE HG22 H 1 1.033 0.030 . 1 . . . . A 90 ILE HG22 . 30970 1 1132 . 1 . 1 89 89 ILE HG23 H 1 1.033 0.030 . 1 . . . . A 90 ILE HG23 . 30970 1 1133 . 1 . 1 89 89 ILE HD11 H 1 0.873 0.030 . 1 . . . . A 90 ILE HD11 . 30970 1 1134 . 1 . 1 89 89 ILE HD12 H 1 0.873 0.030 . 1 . . . . A 90 ILE HD12 . 30970 1 1135 . 1 . 1 89 89 ILE HD13 H 1 0.873 0.030 . 1 . . . . A 90 ILE HD13 . 30970 1 1136 . 1 . 1 89 89 ILE C C 13 177.570 0.450 . 1 . . . . A 90 ILE C . 30970 1 1137 . 1 . 1 89 89 ILE CA C 13 64.537 0.450 . 1 . . . . A 90 ILE CA . 30970 1 1138 . 1 . 1 89 89 ILE CB C 13 36.664 0.450 . 1 . . . . A 90 ILE CB . 30970 1 1139 . 1 . 1 89 89 ILE CG1 C 13 29.186 0.450 . 1 . . . . A 90 ILE CG1 . 30970 1 1140 . 1 . 1 89 89 ILE CG2 C 13 17.760 0.450 . 1 . . . . A 90 ILE CG2 . 30970 1 1141 . 1 . 1 89 89 ILE CD1 C 13 13.029 0.450 . 1 . . . . A 90 ILE CD1 . 30970 1 1142 . 1 . 1 89 89 ILE N N 15 119.661 0.450 . 1 . . . . A 90 ILE N . 30970 1 1143 . 1 . 1 90 90 LYS H H 1 8.656 0.030 . 1 . . . . A 91 LYS H . 30970 1 1144 . 1 . 1 90 90 LYS HA H 1 3.814 0.030 . 1 . . . . A 91 LYS HA . 30970 1 1145 . 1 . 1 90 90 LYS HB2 H 1 2.023 0.030 . 2 . . . . A 91 LYS HB2 . 30970 1 1146 . 1 . 1 90 90 LYS HB3 H 1 2.023 0.030 . 2 . . . . A 91 LYS HB3 . 30970 1 1147 . 1 . 1 90 90 LYS HG2 H 1 1.695 0.030 . 2 . . . . A 91 LYS HG2 . 30970 1 1148 . 1 . 1 90 90 LYS HG3 H 1 1.494 0.030 . 2 . . . . A 91 LYS HG3 . 30970 1 1149 . 1 . 1 90 90 LYS HD2 H 1 1.752 0.030 . 2 . . . . A 91 LYS HD2 . 30970 1 1150 . 1 . 1 90 90 LYS HD3 H 1 1.696 0.030 . 2 . . . . A 91 LYS HD3 . 30970 1 1151 . 1 . 1 90 90 LYS HE2 H 1 2.925 0.030 . 2 . . . . A 91 LYS HE2 . 30970 1 1152 . 1 . 1 90 90 LYS HE3 H 1 2.857 0.030 . 2 . . . . A 91 LYS HE3 . 30970 1 1153 . 1 . 1 90 90 LYS C C 13 178.980 0.450 . 1 . . . . A 91 LYS C . 30970 1 1154 . 1 . 1 90 90 LYS CA C 13 60.536 0.450 . 1 . . . . A 91 LYS CA . 30970 1 1155 . 1 . 1 90 90 LYS CB C 13 32.478 0.450 . 1 . . . . A 91 LYS CB . 30970 1 1156 . 1 . 1 90 90 LYS CG C 13 26.009 0.450 . 1 . . . . A 91 LYS CG . 30970 1 1157 . 1 . 1 90 90 LYS CD C 13 29.719 0.450 . 1 . . . . A 91 LYS CD . 30970 1 1158 . 1 . 1 90 90 LYS CE C 13 41.867 0.450 . 1 . . . . A 91 LYS CE . 30970 1 1159 . 1 . 1 90 90 LYS N N 15 120.778 0.450 . 1 . . . . A 91 LYS N . 30970 1 1160 . 1 . 1 91 91 LYS H H 1 8.264 0.030 . 1 . . . . A 92 LYS H . 30970 1 1161 . 1 . 1 91 91 LYS HA H 1 4.158 0.030 . 1 . . . . A 92 LYS HA . 30970 1 1162 . 1 . 1 91 91 LYS HB2 H 1 1.977 0.030 . 2 . . . . A 92 LYS HB2 . 30970 1 1163 . 1 . 1 91 91 LYS HB3 H 1 1.977 0.030 . 2 . . . . A 92 LYS HB3 . 30970 1 1164 . 1 . 1 91 91 LYS HG2 H 1 1.663 0.030 . 2 . . . . A 92 LYS HG2 . 30970 1 1165 . 1 . 1 91 91 LYS HG3 H 1 1.526 0.030 . 2 . . . . A 92 LYS HG3 . 30970 1 1166 . 1 . 1 91 91 LYS HD2 H 1 1.691 0.030 . 2 . . . . A 92 LYS HD2 . 30970 1 1167 . 1 . 1 91 91 LYS HD3 H 1 1.691 0.030 . 2 . . . . A 92 LYS HD3 . 30970 1 1168 . 1 . 1 91 91 LYS HE2 H 1 2.974 0.030 . 2 . . . . A 92 LYS HE2 . 30970 1 1169 . 1 . 1 91 91 LYS HE3 H 1 2.974 0.030 . 2 . . . . A 92 LYS HE3 . 30970 1 1170 . 1 . 1 91 91 LYS C C 13 179.713 0.450 . 1 . . . . A 92 LYS C . 30970 1 1171 . 1 . 1 91 91 LYS CA C 13 59.134 0.450 . 1 . . . . A 92 LYS CA . 30970 1 1172 . 1 . 1 91 91 LYS CB C 13 32.353 0.450 . 1 . . . . A 92 LYS CB . 30970 1 1173 . 1 . 1 91 91 LYS CG C 13 25.842 0.450 . 1 . . . . A 92 LYS CG . 30970 1 1174 . 1 . 1 91 91 LYS CD C 13 29.384 0.450 . 1 . . . . A 92 LYS CD . 30970 1 1175 . 1 . 1 91 91 LYS CE C 13 42.016 0.450 . 1 . . . . A 92 LYS CE . 30970 1 1176 . 1 . 1 91 91 LYS N N 15 118.151 0.450 . 1 . . . . A 92 LYS N . 30970 1 1177 . 1 . 1 92 92 LYS H H 1 7.917 0.030 . 1 . . . . A 93 LYS H . 30970 1 1178 . 1 . 1 92 92 LYS HA H 1 4.159 0.030 . 1 . . . . A 93 LYS HA . 30970 1 1179 . 1 . 1 92 92 LYS HB2 H 1 2.198 0.030 . 1 . . . . A 93 LYS HB2 . 30970 1 1180 . 1 . 1 92 92 LYS HB3 H 1 1.778 0.030 . 1 . . . . A 93 LYS HB3 . 30970 1 1181 . 1 . 1 92 92 LYS HG2 H 1 1.742 0.030 . 2 . . . . A 93 LYS HG2 . 30970 1 1182 . 1 . 1 92 92 LYS HG3 H 1 1.520 0.030 . 2 . . . . A 93 LYS HG3 . 30970 1 1183 . 1 . 1 92 92 LYS HD2 H 1 1.515 0.030 . 2 . . . . A 93 LYS HD2 . 30970 1 1184 . 1 . 1 92 92 LYS HD3 H 1 1.515 0.030 . 2 . . . . A 93 LYS HD3 . 30970 1 1185 . 1 . 1 92 92 LYS HE2 H 1 2.869 0.030 . 2 . . . . A 93 LYS HE2 . 30970 1 1186 . 1 . 1 92 92 LYS HE3 H 1 2.869 0.030 . 2 . . . . A 93 LYS HE3 . 30970 1 1187 . 1 . 1 92 92 LYS C C 13 178.726 0.450 . 1 . . . . A 93 LYS C . 30970 1 1188 . 1 . 1 92 92 LYS CA C 13 58.726 0.450 . 1 . . . . A 93 LYS CA . 30970 1 1189 . 1 . 1 92 92 LYS CB C 13 32.189 0.450 . 1 . . . . A 93 LYS CB . 30970 1 1190 . 1 . 1 92 92 LYS CG C 13 25.228 0.450 . 1 . . . . A 93 LYS CG . 30970 1 1191 . 1 . 1 92 92 LYS CD C 13 29.143 0.450 . 1 . . . . A 93 LYS CD . 30970 1 1192 . 1 . 1 92 92 LYS CE C 13 41.917 0.450 . 1 . . . . A 93 LYS CE . 30970 1 1193 . 1 . 1 92 92 LYS N N 15 119.748 0.450 . 1 . . . . A 93 LYS N . 30970 1 1194 . 1 . 1 93 93 VAL H H 1 8.518 0.030 . 1 . . . . A 94 VAL H . 30970 1 1195 . 1 . 1 93 93 VAL HA H 1 4.044 0.030 . 1 . . . . A 94 VAL HA . 30970 1 1196 . 1 . 1 93 93 VAL HB H 1 2.270 0.030 . 1 . . . . A 94 VAL HB . 30970 1 1197 . 1 . 1 93 93 VAL HG11 H 1 0.963 0.030 . 2 . . . . A 94 VAL HG11 . 30970 1 1198 . 1 . 1 93 93 VAL HG12 H 1 0.963 0.030 . 2 . . . . A 94 VAL HG12 . 30970 1 1199 . 1 . 1 93 93 VAL HG13 H 1 0.963 0.030 . 2 . . . . A 94 VAL HG13 . 30970 1 1200 . 1 . 1 93 93 VAL HG21 H 1 1.028 0.030 . 2 . . . . A 94 VAL HG21 . 30970 1 1201 . 1 . 1 93 93 VAL HG22 H 1 1.028 0.030 . 2 . . . . A 94 VAL HG22 . 30970 1 1202 . 1 . 1 93 93 VAL HG23 H 1 1.028 0.030 . 2 . . . . A 94 VAL HG23 . 30970 1 1203 . 1 . 1 93 93 VAL CA C 13 62.382 0.450 . 1 . . . . A 94 VAL CA . 30970 1 1204 . 1 . 1 93 93 VAL CB C 13 32.581 0.450 . 1 . . . . A 94 VAL CB . 30970 1 1205 . 1 . 1 93 93 VAL CG1 C 13 21.278 0.450 . 1 . . . . A 94 VAL CG1 . 30970 1 1206 . 1 . 1 93 93 VAL CG2 C 13 22.585 0.450 . 1 . . . . A 94 VAL CG2 . 30970 1 1207 . 1 . 1 93 93 VAL N N 15 116.198 0.450 . 1 . . . . A 94 VAL N . 30970 1 1208 . 1 . 1 94 94 ASP H H 1 8.450 0.030 . 1 . . . . A 95 ASP H . 30970 1 1209 . 1 . 1 94 94 ASP HA H 1 4.465 0.030 . 1 . . . . A 95 ASP HA . 30970 1 1210 . 1 . 1 94 94 ASP HB2 H 1 2.823 0.030 . 2 . . . . A 95 ASP HB2 . 30970 1 1211 . 1 . 1 94 94 ASP HB3 H 1 2.749 0.030 . 2 . . . . A 95 ASP HB3 . 30970 1 1212 . 1 . 1 94 94 ASP CA C 13 57.382 0.450 . 1 . . . . A 95 ASP CA . 30970 1 1213 . 1 . 1 94 94 ASP CB C 13 40.852 0.450 . 1 . . . . A 95 ASP CB . 30970 1 1214 . 1 . 1 95 95 MET H H 1 8.292 0.030 . 1 . . . . A 96 MET H . 30970 1 1215 . 1 . 1 95 95 MET HA H 1 4.159 0.030 . 1 . . . . A 96 MET HA . 30970 1 1216 . 1 . 1 95 95 MET HB2 H 1 2.337 0.030 . 2 . . . . A 96 MET HB2 . 30970 1 1217 . 1 . 1 95 95 MET HB3 H 1 2.262 0.030 . 2 . . . . A 96 MET HB3 . 30970 1 1218 . 1 . 1 95 95 MET HG2 H 1 2.792 0.030 . 2 . . . . A 96 MET HG2 . 30970 1 1219 . 1 . 1 95 95 MET HG3 H 1 2.646 0.030 . 2 . . . . A 96 MET HG3 . 30970 1 1220 . 1 . 1 95 95 MET HE1 H 1 2.133 0.030 . 1 . . . . A 96 MET HE1 . 30970 1 1221 . 1 . 1 95 95 MET HE2 H 1 2.133 0.030 . 1 . . . . A 96 MET HE2 . 30970 1 1222 . 1 . 1 95 95 MET HE3 H 1 2.133 0.030 . 1 . . . . A 96 MET HE3 . 30970 1 1223 . 1 . 1 95 95 MET CA C 13 59.017 0.450 . 1 . . . . A 96 MET CA . 30970 1 1224 . 1 . 1 95 95 MET CB C 13 32.418 0.450 . 1 . . . . A 96 MET CB . 30970 1 1225 . 1 . 1 95 95 MET CG C 13 32.309 0.450 . 1 . . . . A 96 MET CG . 30970 1 1226 . 1 . 1 95 95 MET CE C 13 17.099 0.450 . 1 . . . . A 96 MET CE . 30970 1 1227 . 1 . 1 95 95 MET N N 15 119.188 0.450 . 1 . . . . A 96 MET N . 30970 1 1228 . 1 . 1 97 97 THR H H 1 7.974 0.030 . 1 . . . . A 98 THR H . 30970 1 1229 . 1 . 1 97 97 THR HA H 1 4.015 0.030 . 1 . . . . A 98 THR HA . 30970 1 1230 . 1 . 1 97 97 THR HB H 1 4.365 0.030 . 1 . . . . A 98 THR HB . 30970 1 1231 . 1 . 1 97 97 THR HG21 H 1 1.258 0.030 . 1 . . . . A 98 THR HG21 . 30970 1 1232 . 1 . 1 97 97 THR HG22 H 1 1.258 0.030 . 1 . . . . A 98 THR HG22 . 30970 1 1233 . 1 . 1 97 97 THR HG23 H 1 1.258 0.030 . 1 . . . . A 98 THR HG23 . 30970 1 1234 . 1 . 1 97 97 THR C C 13 176.413 0.450 . 1 . . . . A 98 THR C . 30970 1 1235 . 1 . 1 97 97 THR CA C 13 65.534 0.450 . 1 . . . . A 98 THR CA . 30970 1 1236 . 1 . 1 97 97 THR CB C 13 68.323 0.450 . 1 . . . . A 98 THR CB . 30970 1 1237 . 1 . 1 97 97 THR CG2 C 13 22.163 0.450 . 1 . . . . A 98 THR CG2 . 30970 1 1238 . 1 . 1 97 97 THR N N 15 115.588 0.450 . 1 . . . . A 98 THR N . 30970 1 1239 . 1 . 1 98 98 ARG H H 1 7.845 0.030 . 1 . . . . A 99 ARG H . 30970 1 1240 . 1 . 1 98 98 ARG HA H 1 4.177 0.030 . 1 . . . . A 99 ARG HA . 30970 1 1241 . 1 . 1 98 98 ARG HB2 H 1 2.012 0.030 . 2 . . . . A 99 ARG HB2 . 30970 1 1242 . 1 . 1 98 98 ARG HB3 H 1 1.924 0.030 . 2 . . . . A 99 ARG HB3 . 30970 1 1243 . 1 . 1 98 98 ARG HG2 H 1 1.841 0.030 . 2 . . . . A 99 ARG HG2 . 30970 1 1244 . 1 . 1 98 98 ARG HG3 H 1 1.676 0.030 . 2 . . . . A 99 ARG HG3 . 30970 1 1245 . 1 . 1 98 98 ARG HD2 H 1 3.256 0.030 . 2 . . . . A 99 ARG HD2 . 30970 1 1246 . 1 . 1 98 98 ARG HD3 H 1 3.193 0.030 . 2 . . . . A 99 ARG HD3 . 30970 1 1247 . 1 . 1 98 98 ARG CA C 13 58.820 0.450 . 1 . . . . A 99 ARG CA . 30970 1 1248 . 1 . 1 98 98 ARG CB C 13 30.088 0.450 . 1 . . . . A 99 ARG CB . 30970 1 1249 . 1 . 1 98 98 ARG CG C 13 27.726 0.450 . 1 . . . . A 99 ARG CG . 30970 1 1250 . 1 . 1 98 98 ARG CD C 13 43.483 0.450 . 1 . . . . A 99 ARG CD . 30970 1 1251 . 1 . 1 98 98 ARG N N 15 121.833 0.450 . 1 . . . . A 99 ARG N . 30970 1 1252 . 1 . 1 99 99 GLU H H 1 7.946 0.030 . 1 . . . . A 100 GLU H . 30970 1 1253 . 1 . 1 99 99 GLU HA H 1 4.075 0.030 . 1 . . . . A 100 GLU HA . 30970 1 1254 . 1 . 1 99 99 GLU HB2 H 1 2.078 0.030 . 2 . . . . A 100 GLU HB2 . 30970 1 1255 . 1 . 1 99 99 GLU HB3 H 1 2.078 0.030 . 2 . . . . A 100 GLU HB3 . 30970 1 1256 . 1 . 1 99 99 GLU C C 13 178.700 0.450 . 1 . . . . A 100 GLU C . 30970 1 1257 . 1 . 1 99 99 GLU CA C 13 58.100 0.450 . 1 . . . . A 100 GLU CA . 30970 1 1258 . 1 . 1 99 99 GLU CB C 13 29.482 0.450 . 1 . . . . A 100 GLU CB . 30970 1 1259 . 1 . 1 99 99 GLU N N 15 117.800 0.450 . 1 . . . . A 100 GLU N . 30970 1 1260 . 1 . 1 100 100 ILE H H 1 7.910 0.030 . 1 . . . . A 101 ILE H . 30970 1 1261 . 1 . 1 100 100 ILE HA H 1 3.538 0.030 . 1 . . . . A 101 ILE HA . 30970 1 1262 . 1 . 1 100 100 ILE HB H 1 1.872 0.030 . 1 . . . . A 101 ILE HB . 30970 1 1263 . 1 . 1 100 100 ILE HG12 H 1 1.891 0.030 . 2 . . . . A 101 ILE HG12 . 30970 1 1264 . 1 . 1 100 100 ILE HG13 H 1 0.796 0.030 . 2 . . . . A 101 ILE HG13 . 30970 1 1265 . 1 . 1 100 100 ILE HG21 H 1 0.880 0.030 . 1 . . . . A 101 ILE HG21 . 30970 1 1266 . 1 . 1 100 100 ILE HG22 H 1 0.880 0.030 . 1 . . . . A 101 ILE HG22 . 30970 1 1267 . 1 . 1 100 100 ILE HG23 H 1 0.880 0.030 . 1 . . . . A 101 ILE HG23 . 30970 1 1268 . 1 . 1 100 100 ILE HD11 H 1 0.741 0.030 . 1 . . . . A 101 ILE HD11 . 30970 1 1269 . 1 . 1 100 100 ILE HD12 H 1 0.741 0.030 . 1 . . . . A 101 ILE HD12 . 30970 1 1270 . 1 . 1 100 100 ILE HD13 H 1 0.741 0.030 . 1 . . . . A 101 ILE HD13 . 30970 1 1271 . 1 . 1 100 100 ILE C C 13 176.904 0.450 . 1 . . . . A 101 ILE C . 30970 1 1272 . 1 . 1 100 100 ILE CA C 13 64.809 0.450 . 1 . . . . A 101 ILE CA . 30970 1 1273 . 1 . 1 100 100 ILE CB C 13 38.401 0.450 . 1 . . . . A 101 ILE CB . 30970 1 1274 . 1 . 1 100 100 ILE CG1 C 13 29.401 0.450 . 1 . . . . A 101 ILE CG1 . 30970 1 1275 . 1 . 1 100 100 ILE CG2 C 13 18.226 0.450 . 1 . . . . A 101 ILE CG2 . 30970 1 1276 . 1 . 1 100 100 ILE CD1 C 13 14.870 0.450 . 1 . . . . A 101 ILE CD1 . 30970 1 1277 . 1 . 1 100 100 ILE N N 15 120.702 0.450 . 1 . . . . A 101 ILE N . 30970 1 1278 . 1 . 1 101 101 ASP H H 1 7.671 0.030 . 1 . . . . A 102 ASP H . 30970 1 1279 . 1 . 1 101 101 ASP HA H 1 4.557 0.030 . 1 . . . . A 102 ASP HA . 30970 1 1280 . 1 . 1 101 101 ASP HB2 H 1 2.714 0.030 . 2 . . . . A 102 ASP HB2 . 30970 1 1281 . 1 . 1 101 101 ASP HB3 H 1 2.714 0.030 . 2 . . . . A 102 ASP HB3 . 30970 1 1282 . 1 . 1 101 101 ASP C C 13 176.868 0.450 . 1 . . . . A 102 ASP C . 30970 1 1283 . 1 . 1 101 101 ASP CA C 13 55.746 0.450 . 1 . . . . A 102 ASP CA . 30970 1 1284 . 1 . 1 101 101 ASP CB C 13 40.830 0.450 . 1 . . . . A 102 ASP CB . 30970 1 1285 . 1 . 1 101 101 ASP N N 15 118.048 0.450 . 1 . . . . A 102 ASP N . 30970 1 1286 . 1 . 1 102 102 LYS H H 1 7.404 0.030 . 1 . . . . A 103 LYS H . 30970 1 1287 . 1 . 1 102 102 LYS HA H 1 4.219 0.030 . 1 . . . . A 103 LYS HA . 30970 1 1288 . 1 . 1 102 102 LYS HB2 H 1 1.933 0.030 . 2 . . . . A 103 LYS HB2 . 30970 1 1289 . 1 . 1 102 102 LYS HB3 H 1 1.860 0.030 . 2 . . . . A 103 LYS HB3 . 30970 1 1290 . 1 . 1 102 102 LYS HG2 H 1 1.602 0.030 . 2 . . . . A 103 LYS HG2 . 30970 1 1291 . 1 . 1 102 102 LYS HG3 H 1 1.602 0.030 . 2 . . . . A 103 LYS HG3 . 30970 1 1292 . 1 . 1 102 102 LYS HD2 H 1 1.720 0.030 . 2 . . . . A 103 LYS HD2 . 30970 1 1293 . 1 . 1 102 102 LYS HD3 H 1 1.720 0.030 . 2 . . . . A 103 LYS HD3 . 30970 1 1294 . 1 . 1 102 102 LYS HE2 H 1 2.943 0.030 . 2 . . . . A 103 LYS HE2 . 30970 1 1295 . 1 . 1 102 102 LYS HE3 H 1 2.943 0.030 . 2 . . . . A 103 LYS HE3 . 30970 1 1296 . 1 . 1 102 102 LYS C C 13 176.979 0.450 . 1 . . . . A 103 LYS C . 30970 1 1297 . 1 . 1 102 102 LYS CA C 13 57.296 0.450 . 1 . . . . A 103 LYS CA . 30970 1 1298 . 1 . 1 102 102 LYS CB C 13 33.049 0.450 . 1 . . . . A 103 LYS CB . 30970 1 1299 . 1 . 1 102 102 LYS CG C 13 25.032 0.450 . 1 . . . . A 103 LYS CG . 30970 1 1300 . 1 . 1 102 102 LYS CD C 13 29.272 0.450 . 1 . . . . A 103 LYS CD . 30970 1 1301 . 1 . 1 102 102 LYS CE C 13 42.049 0.450 . 1 . . . . A 103 LYS CE . 30970 1 1302 . 1 . 1 102 102 LYS N N 15 117.824 0.450 . 1 . . . . A 103 LYS N . 30970 1 1303 . 1 . 1 103 103 LYS H H 1 7.913 0.030 . 1 . . . . A 104 LYS H . 30970 1 1304 . 1 . 1 103 103 LYS HA H 1 4.316 0.030 . 1 . . . . A 104 LYS HA . 30970 1 1305 . 1 . 1 103 103 LYS HB2 H 1 1.787 0.030 . 2 . . . . A 104 LYS HB2 . 30970 1 1306 . 1 . 1 103 103 LYS HB3 H 1 1.738 0.030 . 2 . . . . A 104 LYS HB3 . 30970 1 1307 . 1 . 1 103 103 LYS HG2 H 1 1.270 0.030 . 2 . . . . A 104 LYS HG2 . 30970 1 1308 . 1 . 1 103 103 LYS HG3 H 1 1.163 0.030 . 2 . . . . A 104 LYS HG3 . 30970 1 1309 . 1 . 1 103 103 LYS HD2 H 1 1.483 0.030 . 2 . . . . A 104 LYS HD2 . 30970 1 1310 . 1 . 1 103 103 LYS HD3 H 1 1.483 0.030 . 2 . . . . A 104 LYS HD3 . 30970 1 1311 . 1 . 1 103 103 LYS HE2 H 1 2.797 0.030 . 2 . . . . A 104 LYS HE2 . 30970 1 1312 . 1 . 1 103 103 LYS HE3 H 1 2.797 0.030 . 2 . . . . A 104 LYS HE3 . 30970 1 1313 . 1 . 1 103 103 LYS C C 13 175.451 0.450 . 1 . . . . A 104 LYS C . 30970 1 1314 . 1 . 1 103 103 LYS CA C 13 55.865 0.450 . 1 . . . . A 104 LYS CA . 30970 1 1315 . 1 . 1 103 103 LYS CB C 13 32.902 0.450 . 1 . . . . A 104 LYS CB . 30970 1 1316 . 1 . 1 103 103 LYS CG C 13 24.262 0.450 . 1 . . . . A 104 LYS CG . 30970 1 1317 . 1 . 1 103 103 LYS CD C 13 28.293 0.450 . 1 . . . . A 104 LYS CD . 30970 1 1318 . 1 . 1 103 103 LYS CE C 13 42.072 0.450 . 1 . . . . A 104 LYS CE . 30970 1 1319 . 1 . 1 103 103 LYS N N 15 119.937 0.450 . 1 . . . . A 104 LYS N . 30970 1 1320 . 1 . 1 104 104 VAL H H 1 7.442 0.030 . 1 . . . . A 105 VAL H . 30970 1 1321 . 1 . 1 104 104 VAL HA H 1 4.063 0.030 . 1 . . . . A 105 VAL HA . 30970 1 1322 . 1 . 1 104 104 VAL HB H 1 2.127 0.030 . 1 . . . . A 105 VAL HB . 30970 1 1323 . 1 . 1 104 104 VAL HG11 H 1 0.895 0.030 . 2 . . . . A 105 VAL HG11 . 30970 1 1324 . 1 . 1 104 104 VAL HG12 H 1 0.895 0.030 . 2 . . . . A 105 VAL HG12 . 30970 1 1325 . 1 . 1 104 104 VAL HG13 H 1 0.895 0.030 . 2 . . . . A 105 VAL HG13 . 30970 1 1326 . 1 . 1 104 104 VAL HG21 H 1 0.894 0.030 . 2 . . . . A 105 VAL HG21 . 30970 1 1327 . 1 . 1 104 104 VAL HG22 H 1 0.894 0.030 . 2 . . . . A 105 VAL HG22 . 30970 1 1328 . 1 . 1 104 104 VAL HG23 H 1 0.894 0.030 . 2 . . . . A 105 VAL HG23 . 30970 1 1329 . 1 . 1 104 104 VAL C C 13 180.589 0.450 . 1 . . . . A 105 VAL C . 30970 1 1330 . 1 . 1 104 104 VAL CA C 13 63.427 0.450 . 1 . . . . A 105 VAL CA . 30970 1 1331 . 1 . 1 104 104 VAL CB C 13 33.225 0.450 . 1 . . . . A 105 VAL CB . 30970 1 1332 . 1 . 1 104 104 VAL CG1 C 13 21.745 0.450 . 1 . . . . A 105 VAL CG1 . 30970 1 1333 . 1 . 1 104 104 VAL CG2 C 13 20.190 0.450 . 1 . . . . A 105 VAL CG2 . 30970 1 1334 . 1 . 1 104 104 VAL N N 15 123.236 0.450 . 1 . . . . A 105 VAL N . 30970 1 stop_ save_ ######################### # Spectral peak lists # ######################### save_spectral_peak_list_1 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_list_1 _Spectral_peak_list.Entry_ID 30970 _Spectral_peak_list.ID 1 _Spectral_peak_list.Name . _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Chem_shift_reference_ID 1 _Spectral_peak_list.Chem_shift_reference_label $chem_shift_reference_1 _Spectral_peak_list.Experiment_ID 14 _Spectral_peak_list.Experiment_name '3D 1H-15N NOESY' _Spectral_peak_list.Experiment_class . _Spectral_peak_list.Experiment_type . _Spectral_peak_list.Number_of_spectral_dimensions 3 _Spectral_peak_list.Chemical_shift_list . _Spectral_peak_list.Assigned_chem_shift_list_ID 1 _Spectral_peak_list.Assigned_chem_shift_list_label $assigned_chemical_shifts_1 _Spectral_peak_list.Details . _Spectral_peak_list.Text_data_format text _Spectral_peak_list.Text_data ; # Number of dimensions 3 #INAME 1 HN #INAME 2 H #INAME 3 N #SPECTRUM N15NOESY HN H N 1 8.120 7.944 118.919 0 U 8.905e+03 0.00e+00 - 0 97 91 98 0 2 8.131 4.066 119.575 0 U 2.521e+03 0.00e+00 - 0 0 0 0 0 3 7.960 4.614 121.964 0 U 1.734e+03 0.00e+00 - 0 27 1488 28 0 4 7.959 4.368 121.966 0 U 2.965e+03 0.00e+00 - 0 27 857 28 0 5 7.960 4.071 121.973 0 U 1.601e+03 0.00e+00 - 0 0 0 0 0 6 7.959 2.117 121.960 0 U 3.148e+03 0.00e+00 - 0 0 0 0 0 7 8.061 7.698 118.507 0 U 4.807e+03 0.00e+00 - 0 109 65 110 0 8 8.063 7.071 118.507 0 U 1.810e+03 0.00e+00 - 0 0 0 0 0 9 8.062 4.379 118.536 0 U 1.875e+03 0.00e+00 - 0 109 857 110 0 10 8.061 4.063 118.515 0 U 2.498e+03 0.00e+00 - 0 0 0 0 0 11 8.061 3.589 118.522 0 U 5.500e+03 0.00e+00 - 0 109 840 110 0 12 8.062 3.158 118.500 0 U 3.942e+03 0.00e+00 - 0 109 1023 110 0 13 8.061 1.958 118.519 0 U 9.583e+03 0.00e+00 - 0 0 0 0 0 14 8.061 1.464 118.556 0 U 5.384e+03 0.00e+00 - 0 109 1084 110 0 15 8.061 1.299 118.545 0 U 7.146e+03 0.00e+00 - 0 109 1085 110 0 16 8.062 0.953 118.506 0 U 3.646e+03 0.00e+00 - 0 109 1086 110 0 17 7.703 8.055 120.249 0 U 5.331e+03 0.00e+00 - 0 0 0 0 0 18 7.704 4.055 120.225 0 U 7.905e+03 0.00e+00 - 0 0 0 0 0 19 7.703 3.584 120.237 0 U 2.297e+03 0.00e+00 - 0 65 840 66 0 20 7.703 1.922 120.227 0 U 1.731e+04 0.00e+00 - 0 65 1015 66 0 21 7.703 1.296 120.264 0 U 1.027e+03 0.00e+00 - 0 65 1085 66 0 22 7.702 0.955 120.221 0 U 2.142e+03 0.00e+00 - 0 65 1086 66 0 23 7.739 8.062 119.763 0 U 5.480e+03 0.00e+00 - 0 0 0 0 0 24 7.734 4.365 119.713 0 U 1.340e+03 0.00e+00 - 0 79 857 80 0 25 7.751 4.080 120.049 0 U 1.081e+04 0.00e+00 - 0 0 0 0 0 26 7.739 1.959 119.747 0 U 1.305e+04 0.00e+00 - 0 79 1013 80 0 27 7.751 1.743 120.063 0 U 8.934e+03 0.00e+00 - 0 0 0 0 0 28 7.738 1.576 119.701 0 U 2.162e+03 0.00e+00 - 0 0 0 0 0 29 7.737 0.594 119.702 0 U 1.009e+03 0.00e+00 - 0 0 0 0 0 30 8.074 8.521 120.418 0 U 7.363e+03 0.00e+00 - 0 57 21 58 0 31 8.073 7.727 120.384 0 U 8.170e+03 0.00e+00 - 0 0 0 0 0 32 8.073 4.360 120.417 0 U 8.713e+02 0.00e+00 - 0 57 857 58 0 33 8.073 4.132 120.410 0 U 2.921e+03 0.00e+00 - 0 57 837 58 0 34 8.073 3.617 120.418 0 U 7.886e+03 0.00e+00 - 0 0 0 0 0 35 8.073 1.918 120.422 0 U 1.172e+04 0.00e+00 - 0 57 888 58 0 36 8.070 1.756 120.386 0 U 1.019e+03 0.00e+00 - 0 57 1099 58 0 37 8.074 1.492 120.424 0 U 1.511e+03 0.00e+00 - 0 57 1101 58 0 38 8.073 0.605 120.418 0 U 1.511e+04 0.00e+00 - 0 0 0 0 0 39 8.531 8.065 122.274 0 U 5.761e+03 0.00e+00 - 0 21 57 22 0 40 8.532 4.052 122.276 0 U 2.115e+03 0.00e+00 - 0 21 846 22 0 41 8.532 3.834 122.268 0 U 5.263e+03 0.00e+00 - 0 21 866 22 0 42 8.531 1.905 122.285 0 U 5.857e+03 0.00e+00 - 0 21 888 22 0 43 8.531 1.517 122.272 0 U 1.482e+04 0.00e+00 - 0 21 898 22 0 44 8.527 0.878 122.250 0 U 1.178e+03 0.00e+00 - 0 0 0 0 0 45 8.533 0.600 122.288 0 U 4.312e+03 0.00e+00 - 0 0 0 0 0 46 8.262 8.516 117.140 0 U 6.275e+03 0.00e+00 - 0 135 21 136 0 47 8.261 7.962 117.164 0 U 6.138e+03 0.00e+00 - 0 135 9 136 0 48 8.262 4.382 117.145 0 U 5.303e+03 0.00e+00 - 0 135 821 136 0 49 8.263 3.832 117.169 0 U 1.334e+03 0.00e+00 - 0 135 866 136 0 50 8.261 2.867 117.165 0 U 8.670e+03 0.00e+00 - 0 135 977 136 0 51 8.261 2.661 117.141 0 U 3.783e+03 0.00e+00 - 0 135 1033 136 0 52 8.262 1.518 117.152 0 U 7.475e+03 0.00e+00 - 0 135 898 136 0 53 7.969 8.659 123.473 0 U 6.267e+03 0.00e+00 - 0 9 799 10 0 54 7.969 8.253 123.466 0 U 6.564e+03 0.00e+00 - 0 9 135 10 0 55 7.970 4.375 123.450 0 U 1.439e+03 0.00e+00 - 0 9 821 10 0 56 7.969 4.066 123.446 0 U 5.231e+03 0.00e+00 - 0 9 886 10 0 57 7.969 3.628 123.417 0 U 1.807e+03 0.00e+00 - 0 9 824 10 0 58 7.970 2.867 123.469 0 U 3.818e+03 0.00e+00 - 0 9 977 10 0 59 7.970 2.655 123.453 0 U 2.077e+03 0.00e+00 - 0 9 1033 10 0 60 7.970 2.404 123.471 0 U 2.185e+03 0.00e+00 - 0 9 1106 10 0 61 7.968 0.608 123.455 0 U 1.039e+03 0.00e+00 - 0 0 0 0 0 62 8.671 7.958 119.379 0 U 2.760e+03 0.00e+00 - 0 799 9 800 0 63 8.667 4.157 119.359 0 U 1.917e+03 0.00e+00 - 0 799 1112 800 0 64 8.647 3.875 119.347 0 U 3.789e+03 0.00e+00 - 0 85 825 86 0 65 8.655 2.074 119.352 0 U 7.231e+03 0.00e+00 - 0 0 0 0 0 66 8.666 1.774 119.357 0 U 3.495e+03 0.00e+00 - 0 799 1116 800 0 67 8.648 1.319 119.335 0 U 3.450e+03 0.00e+00 - 0 0 0 0 0 68 8.664 0.597 119.405 0 U 1.168e+03 0.00e+00 - 0 0 0 0 0 69 8.371 4.081 123.017 0 U 2.472e+03 0.00e+00 - 0 0 0 0 0 70 8.371 2.142 123.042 0 U 3.957e+03 0.00e+00 - 0 0 0 0 0 71 8.371 1.981 123.017 0 U 1.921e+03 0.00e+00 - 0 0 0 0 0 72 7.676 7.022 112.617 0 U 1.088e+04 0.00e+00 - 0 1683 1685 1684 0 73 8.658 8.366 118.600 0 U 1.667e+03 0.00e+00 - 0 1465 1615 1466 0 74 8.662 4.517 118.565 0 U 9.293e+02 0.00e+00 - 0 1465 1464 1466 0 75 8.650 3.536 118.603 0 U 1.235e+03 0.00e+00 - 0 0 0 0 0 76 8.656 2.121 118.551 0 U 1.385e+03 0.00e+00 - 0 1465 1471 1466 0 77 7.031 7.669 112.616 0 U 1.110e+04 0.00e+00 - 0 1685 1683 1684 0 78 6.898 7.626 114.350 0 U 7.235e+04 0.00e+00 - 0 1127 1129 1128 0 79 6.897 2.895 114.294 0 U 6.837e+02 0.00e+00 - 0 1127 890 1128 0 80 6.898 2.424 114.363 0 U 2.897e+03 0.00e+00 - 0 1127 1126 1128 0 81 8.238 7.928 123.050 0 U 4.846e+03 0.00e+00 - 0 13 111 14 0 82 8.238 4.079 123.050 0 U 9.351e+03 0.00e+00 - 0 0 0 0 0 83 8.239 3.753 123.062 0 U 1.404e+03 0.00e+00 - 0 13 1563 14 0 84 8.238 2.420 123.048 0 U 3.332e+03 0.00e+00 - 0 13 1126 14 0 85 8.238 2.253 123.051 0 U 1.237e+04 0.00e+00 - 0 13 991 14 0 86 7.636 6.889 114.352 0 U 7.181e+04 0.00e+00 - 0 1129 1127 1128 0 87 7.636 2.883 114.265 0 U 9.124e+02 0.00e+00 - 0 1129 890 1128 0 88 7.636 2.420 114.342 0 U 6.635e+03 0.00e+00 - 0 1129 1126 1128 0 89 7.635 2.263 114.340 0 U 1.065e+03 0.00e+00 - 0 1129 991 1128 0 90 7.184 7.396 112.007 0 U 7.044e+04 0.00e+00 - 0 1130 1132 1131 0 91 7.182 4.536 111.997 0 U 1.071e+03 0.00e+00 - 0 1130 1464 1131 0 92 7.184 3.097 111.990 0 U 1.535e+03 0.00e+00 - 0 1130 1019 1131 0 93 7.184 2.907 111.978 0 U 9.718e+02 0.00e+00 - 0 1130 1043 1131 0 94 7.183 2.305 111.991 0 U 1.570e+03 0.00e+00 - 0 1130 1618 1131 0 95 7.185 0.870 112.046 0 U 1.779e+03 0.00e+00 - 0 0 0 0 0 96 7.935 8.447 118.441 0 U 3.290e+03 0.00e+00 - 0 111 785 112 0 97 7.936 8.233 118.390 0 U 5.222e+03 0.00e+00 - 0 0 0 0 0 98 7.935 4.579 118.427 0 U 3.943e+03 0.00e+00 - 0 111 885 112 0 99 7.935 4.085 118.425 0 U 1.885e+03 0.00e+00 - 0 0 0 0 0 100 7.936 3.094 118.427 0 U 6.010e+03 0.00e+00 - 0 111 1019 112 0 101 7.935 2.901 118.434 0 U 3.375e+03 0.00e+00 - 0 111 1043 112 0 102 7.935 2.426 118.443 0 U 1.357e+03 0.00e+00 - 0 0 0 0 0 103 7.935 2.255 118.431 0 U 5.042e+03 0.00e+00 - 0 111 991 112 0 104 7.405 7.175 112.009 0 U 5.817e+04 0.00e+00 - 0 1132 1130 1131 0 105 7.406 4.545 112.010 0 U 2.114e+03 0.00e+00 - 0 1132 1464 1131 0 106 7.405 3.093 111.999 0 U 3.383e+03 0.00e+00 - 0 1132 1019 1131 0 107 7.404 2.894 111.996 0 U 1.787e+03 0.00e+00 - 0 1132 1043 1131 0 108 7.404 2.274 112.002 0 U 1.565e+03 0.00e+00 - 0 0 0 0 0 110 7.405 0.872 112.005 0 U 2.487e+03 0.00e+00 - 0 0 0 0 0 111 8.454 7.917 120.933 0 U 2.072e+03 0.00e+00 - 0 785 111 786 0 112 8.462 4.099 120.954 0 U 1.341e+03 0.00e+00 - 0 785 858 786 0 113 8.429 3.956 120.889 0 U 4.480e+03 0.00e+00 - 0 0 0 0 0 114 8.460 3.510 120.940 0 U 1.934e+03 0.00e+00 - 0 785 851 786 0 115 8.463 3.092 120.918 0 U 1.054e+03 0.00e+00 - 0 785 1019 786 0 116 8.457 2.086 120.939 0 U 6.341e+03 0.00e+00 - 0 785 1136 786 0 117 8.428 1.245 120.892 0 U 2.931e+03 0.00e+00 - 0 43 1031 44 0 118 8.432 0.786 120.857 0 U 4.931e+03 0.00e+00 - 0 0 0 0 0 119 6.718 7.187 110.350 0 U 2.153e+04 0.00e+00 - 0 1555 1557 1556 0 120 6.718 2.899 110.328 0 U 1.161e+03 0.00e+00 - 0 1555 890 1556 0 121 6.720 0.956 110.323 0 U 9.179e+02 0.00e+00 - 0 1555 1589 1556 0 122 8.258 4.438 119.047 0 U 6.354e+03 0.00e+00 - 0 93 830 94 0 123 8.258 4.089 119.063 0 U 4.266e+03 0.00e+00 - 0 93 858 94 0 124 8.258 3.500 119.027 0 U 1.708e+03 0.00e+00 - 0 93 851 94 0 125 8.259 2.901 119.038 0 U 1.037e+04 0.00e+00 - 0 93 890 94 0 126 8.265 2.274 119.196 0 U 1.704e+03 0.00e+00 - 0 0 0 0 0 127 8.259 2.107 119.044 0 U 6.817e+03 0.00e+00 - 0 93 894 94 0 128 8.259 0.908 119.041 0 U 4.603e+03 0.00e+00 - 0 0 0 0 0 129 7.195 6.708 110.348 0 U 2.320e+04 0.00e+00 - 0 1557 1555 1556 0 130 7.204 4.086 110.312 0 U 9.009e+02 0.00e+00 - 0 1557 858 1556 0 131 7.196 2.906 110.354 0 U 2.086e+03 0.00e+00 - 0 1557 890 1556 0 132 7.195 2.795 110.328 0 U 1.332e+03 0.00e+00 - 0 1557 979 1556 0 133 7.200 0.956 110.322 0 U 9.435e+02 0.00e+00 - 0 1557 1589 1556 0 134 8.356 8.121 121.279 0 U 6.235e+03 0.00e+00 - 0 39 19 40 0 135 8.358 4.589 121.275 0 U 2.642e+03 0.00e+00 - 0 39 885 40 0 136 8.357 4.441 121.281 0 U 6.626e+03 0.00e+00 - 0 0 0 0 0 137 8.356 2.897 121.285 0 U 1.138e+04 0.00e+00 - 0 0 0 0 0 138 8.357 2.710 121.293 0 U 4.152e+03 0.00e+00 - 0 39 1034 40 0 139 8.132 8.701 122.653 0 U 5.375e+03 0.00e+00 - 0 19 53 20 0 140 8.132 8.347 122.661 0 U 5.381e+03 0.00e+00 - 0 19 39 20 0 141 8.132 4.439 122.656 0 U 1.662e+03 0.00e+00 - 0 0 0 0 0 142 8.132 3.989 122.643 0 U 4.011e+03 0.00e+00 - 0 19 835 20 0 143 8.131 3.511 122.675 0 U 1.698e+03 0.00e+00 - 0 19 851 20 0 144 8.131 2.899 122.640 0 U 3.491e+03 0.00e+00 - 0 19 978 20 0 145 8.132 2.700 122.656 0 U 1.674e+03 0.00e+00 - 0 19 1034 20 0 146 8.132 2.025 122.660 0 U 6.610e+03 0.00e+00 - 0 19 981 20 0 147 8.132 1.887 122.656 0 U 8.150e+03 0.00e+00 - 0 19 1143 20 0 148 8.131 1.118 122.653 0 U 2.977e+03 0.00e+00 - 0 19 1036 20 0 149 8.131 0.927 122.656 0 U 2.632e+03 0.00e+00 - 0 0 0 0 0 150 8.131 0.810 122.666 0 U 2.794e+03 0.00e+00 - 0 19 1145 20 0 151 8.707 8.130 120.647 0 U 4.488e+03 0.00e+00 - 0 53 19 54 0 152 8.708 7.371 120.655 0 U 3.986e+03 0.00e+00 - 0 53 123 54 0 153 8.711 4.435 120.646 0 U 2.527e+03 0.00e+00 - 0 53 830 54 0 154 8.708 3.992 120.615 0 U 1.360e+03 0.00e+00 - 0 53 835 54 0 155 8.709 3.829 120.641 0 U 3.708e+03 0.00e+00 - 0 53 884 54 0 156 8.708 2.058 120.645 0 U 8.045e+03 0.00e+00 - 0 0 0 0 0 157 8.708 1.737 120.648 0 U 5.969e+03 0.00e+00 - 0 53 1150 54 0 158 8.710 1.219 120.660 0 U 2.423e+03 0.00e+00 - 0 53 1042 54 0 159 8.710 0.899 120.639 0 U 2.754e+03 0.00e+00 - 0 0 0 0 0 160 8.712 0.326 120.595 0 U 1.621e+03 0.00e+00 - 0 53 1226 54 0 161 7.382 8.700 117.503 0 U 5.946e+03 0.00e+00 - 0 123 53 124 0 162 7.391 7.917 117.672 0 U 7.593e+03 0.00e+00 - 0 0 0 0 0 163 7.383 7.144 117.519 0 U 8.918e+03 0.00e+00 - 0 0 0 0 0 164 7.382 4.441 117.487 0 U 3.451e+03 0.00e+00 - 0 0 0 0 0 165 7.384 4.106 117.537 0 U 8.979e+03 0.00e+00 - 0 0 0 0 0 166 7.391 3.846 117.652 0 U 7.988e+03 0.00e+00 - 0 0 0 0 0 167 7.392 2.468 117.672 0 U 3.977e+03 0.00e+00 - 0 721 1167 722 0 168 7.384 1.975 117.542 0 U 1.340e+04 0.00e+00 - 0 0 0 0 0 169 7.383 1.648 117.544 0 U 8.369e+03 0.00e+00 - 0 0 0 0 0 170 7.382 1.462 117.521 0 U 2.557e+03 0.00e+00 - 0 123 1157 124 0 171 7.382 1.233 117.515 0 U 1.938e+03 0.00e+00 - 0 123 1042 124 0 172 7.382 0.916 117.560 0 U 1.134e+03 0.00e+00 - 0 123 1151 124 0 173 7.391 0.471 117.664 0 U 3.046e+03 0.00e+00 - 0 721 1164 722 0 174 7.155 7.916 117.280 0 U 7.818e+03 0.00e+00 - 0 131 75 132 0 175 7.155 7.373 117.242 0 U 7.840e+03 0.00e+00 - 0 0 0 0 0 176 7.156 4.059 117.278 0 U 6.114e+03 0.00e+00 - 0 131 881 132 0 177 7.155 2.184 117.276 0 U 7.533e+03 0.00e+00 - 0 131 1161 132 0 178 7.155 1.973 117.246 0 U 2.986e+03 0.00e+00 - 0 131 1152 132 0 179 7.155 1.584 117.265 0 U 9.090e+03 0.00e+00 - 0 131 1007 132 0 180 7.916 8.495 119.738 0 U 3.177e+03 0.00e+00 - 0 809 145 810 0 181 7.916 8.248 119.753 0 U 3.961e+03 0.00e+00 - 0 809 115 810 0 182 7.922 7.389 119.880 0 U 9.181e+03 0.00e+00 - 0 0 0 0 0 183 7.923 7.145 119.835 0 U 9.895e+03 0.00e+00 - 0 75 131 76 0 184 7.916 4.148 119.767 0 U 5.035e+03 0.00e+00 - 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0 113 1267 114 0 878 7.671 0.832 118.048 0 U 5.128e+02 0.00e+00 - 0 0 0 0 0 879 8.582 2.223 118.164 0 U 1.104e+03 0.00e+00 - 0 0 0 0 0 880 7.626 1.673 121.439 0 U 3.917e+03 0.00e+00 - 0 37 1406 38 0 881 7.671 0.893 118.048 0 U 7.090e+02 0.00e+00 - 0 117 1512 118 0 882 8.190 8.427 113.422 0 U 6.474e+02 0.00e+00 - 0 153 89 154 0 883 7.794 1.700 118.972 0 U 1.443e+03 0.00e+00 - 0 95 1406 96 0 884 7.407 1.836 117.873 0 U 2.663e+03 0.00e+00 - 0 1634 1640 1635 0 885 8.191 3.866 113.446 0 U 7.244e+02 0.00e+00 - 0 153 1313 154 0 886 7.794 2.042 118.949 0 U 7.870e+03 0.00e+00 - 0 95 1415 96 0 887 7.407 1.598 117.873 0 U 1.602e+03 0.00e+00 - 0 0 0 0 0 888 8.190 4.465 113.429 0 U 7.246e+02 0.00e+00 - 0 153 873 154 0 889 7.794 2.101 118.949 0 U 8.832e+03 0.00e+00 - 0 95 895 96 0 890 7.409 4.203 117.839 0 U 1.368e+03 0.00e+00 - 0 1634 1641 1635 0 891 8.886 2.415 118.515 0 U 2.346e+03 0.00e+00 - 0 105 1335 106 0 892 7.791 4.450 118.908 0 U 9.094e+02 0.00e+00 - 0 0 0 0 0 893 7.398 7.671 117.814 0 U 1.515e+03 0.00e+00 - 0 1634 117 1635 0 894 8.890 1.279 118.568 0 U 7.125e+02 0.00e+00 - 0 0 0 0 0 895 7.792 7.930 118.905 0 U 3.040e+03 0.00e+00 - 0 95 91 96 0 896 8.228 1.946 117.414 0 U 7.791e+02 0.00e+00 - 0 127 1337 128 0 897 8.116 7.615 118.906 0 U 1.227e+03 0.00e+00 - 0 97 37 98 0 898 8.228 2.400 117.414 0 U 1.042e+03 0.00e+00 - 0 0 0 0 0 899 8.120 2.735 118.906 0 U 6.263e+03 0.00e+00 - 0 97 1020 98 0 900 7.391 4.560 119.966 0 U 7.457e+02 0.00e+00 - 0 73 844 74 0 901 8.120 4.042 118.906 0 U 8.998e+02 0.00e+00 - 0 97 845 98 0 902 7.447 1.722 123.241 0 U 1.230e+03 0.00e+00 - 0 11 1527 12 0 903 7.395 7.556 119.941 0 U 1.770e+03 0.00e+00 - 0 0 0 0 0 904 7.946 8.121 119.197 0 U 7.786e+03 0.00e+00 - 0 91 97 92 0 905 7.447 1.787 123.241 0 U 1.276e+03 0.00e+00 - 0 11 1010 12 0 906 8.030 1.001 118.669 0 U 8.130e+02 0.00e+00 - 0 0 0 0 0 907 7.946 8.202 119.197 0 U 6.111e+03 0.00e+00 - 0 91 77 92 0 908 8.034 1.971 118.704 0 U 3.221e+03 0.00e+00 - 0 0 0 0 0 909 7.947 7.785 119.198 0 U 2.131e+03 0.00e+00 - 0 91 95 92 0 910 8.029 2.817 118.707 0 U 6.442e+02 0.00e+00 - 0 0 0 0 0 911 7.948 4.134 119.198 0 U 2.630e+03 0.00e+00 - 0 91 852 92 0 913 8.030 7.536 118.704 0 U 7.537e+02 0.00e+00 - 0 99 137 100 0 914 7.948 3.657 119.150 0 U 6.565e+02 0.00e+00 - 0 91 853 92 0 916 8.962 6.860 120.370 0 U 6.730e+02 0.00e+00 - 0 59 1231 60 0 917 7.946 1.608 119.198 0 U 1.057e+03 0.00e+00 - 0 91 1420 92 0 919 8.188 4.130 119.661 0 U 6.131e+02 0.00e+00 - 0 77 852 78 0 920 6.998 4.581 113.032 0 U 6.113e+02 0.00e+00 - 0 1554 843 1553 0 921 8.957 7.652 120.278 0 U 4.428e+02 0.00e+00 - 0 59 81 60 0 922 8.187 3.647 119.660 0 U 3.633e+03 0.00e+00 - 0 77 853 78 0 923 6.997 8.476 113.032 0 U 9.819e+02 0.00e+00 - 0 1554 103 1553 0 924 8.957 8.034 120.378 0 U 2.458e+03 0.00e+00 - 0 0 0 0 0 925 8.187 3.712 119.660 0 U 2.733e+03 0.00e+00 - 0 77 833 78 0 926 8.360 0.928 121.297 0 U 4.317e+02 0.00e+00 - 0 0 0 0 0 927 7.555 7.676 116.949 0 U 5.118e+03 0.00e+00 - 0 137 81 138 0 928 8.189 0.803 119.660 0 U 5.029e+02 0.00e+00 - 0 0 0 0 0 929 7.917 1.644 119.748 0 U 1.548e+03 0.00e+00 - 0 0 0 0 0 930 7.560 8.060 116.923 0 U 8.231e+02 0.00e+00 - 0 137 99 138 0 931 8.187 1.019 119.660 0 U 3.057e+03 0.00e+00 - 0 77 1429 78 0 932 8.132 2.329 119.581 0 U 1.316e+03 0.00e+00 - 0 83 1075 84 0 933 7.555 4.205 116.904 0 U 1.240e+03 0.00e+00 - 0 137 867 138 0 934 8.132 2.387 119.581 0 U 1.298e+03 0.00e+00 - 0 83 1074 84 0 935 7.551 4.598 116.900 0 U 6.974e+02 0.00e+00 - 0 137 844 138 0 936 8.187 1.440 119.658 0 U 3.156e+03 0.00e+00 - 0 77 1428 78 0 938 7.551 0.830 116.900 0 U 4.741e+02 0.00e+00 - 0 0 0 0 0 939 8.187 1.483 119.658 0 U 1.953e+03 0.00e+00 - 0 77 1428 78 0 940 7.703 4.376 120.227 0 U 4.658e+02 0.00e+00 - 0 65 857 66 0 942 8.187 1.885 119.658 0 U 3.179e+03 0.00e+00 - 0 77 1039 78 0 943 7.706 2.102 120.183 0 U 9.133e+02 0.00e+00 - 0 65 1006 66 0 944 7.652 4.045 119.709 0 U 1.208e+03 0.00e+00 - 0 0 0 0 0 945 8.652 8.256 120.778 0 U 1.461e+03 0.00e+00 - 0 47 115 48 0 947 7.653 1.270 119.723 0 U 5.594e+02 0.00e+00 - 0 0 0 0 0 948 8.384 3.178 118.500 0 U 5.566e+02 0.00e+00 - 0 0 0 0 0 949 8.656 3.699 120.778 0 U 6.986e+02 0.00e+00 - 0 47 833 48 0 950 8.959 1.261 120.422 0 U 6.905e+02 0.00e+00 - 0 0 0 0 0 951 7.653 1.556 119.723 0 U 3.306e+03 0.00e+00 - 0 81 1664 82 0 952 8.658 1.476 120.788 0 U 8.118e+02 0.00e+00 - 0 0 0 0 0 953 7.653 1.637 119.723 0 U 2.892e+03 0.00e+00 - 0 0 0 0 0 954 8.265 4.053 118.151 0 U 8.040e+02 0.00e+00 - 0 115 845 116 0 955 8.538 3.630 120.506 0 U 5.829e+02 0.00e+00 - 0 55 838 56 0 956 8.261 1.482 118.126 0 U 1.022e+03 0.00e+00 - 0 115 1444 116 0 957 8.536 2.200 120.457 0 U 5.807e+02 0.00e+00 - 0 55 1366 56 0 958 8.261 1.533 118.126 0 U 6.380e+02 0.00e+00 - 0 0 0 0 0 959 7.712 7.830 115.073 0 U 6.564e+03 0.00e+00 - 0 159 165 160 0 960 8.263 1.950 118.175 0 U 4.753e+03 0.00e+00 - 0 115 1432 116 0 961 7.712 4.355 115.067 0 U 4.329e+02 0.00e+00 - 0 159 882 160 0 962 8.263 2.023 118.175 0 U 5.779e+03 0.00e+00 - 0 115 992 116 0 963 7.716 1.658 115.131 0 U 6.502e+02 0.00e+00 - 0 0 0 0 0 964 7.917 1.544 119.748 0 U 1.459e+03 0.00e+00 - 0 0 0 0 0 965 7.917 1.746 119.748 0 U 4.129e+03 0.00e+00 - 0 0 0 0 0 966 6.703 1.866 115.431 0 U 6.271e+02 0.00e+00 - 0 1546 1001 1547 0 967 7.922 4.051 119.738 0 U -1.021e+03 0.00e+00 - 0 0 0 0 0 968 6.702 4.051 115.455 0 U 6.077e+02 0.00e+00 - 0 1546 847 1547 0 969 7.917 8.656 119.748 0 U 8.165e+02 0.00e+00 - 0 809 47 810 0 970 6.703 4.214 115.496 0 U 6.515e+02 0.00e+00 - 0 1546 867 1547 0 971 8.521 8.292 116.198 0 U 2.091e+03 0.00e+00 - 0 0 0 0 0 972 7.540 4.230 115.493 0 U 7.566e+02 0.00e+00 - 0 1548 867 1547 0 973 8.522 7.934 116.198 0 U 9.435e+02 0.00e+00 - 0 145 809 146 0 974 7.542 4.051 115.455 0 U 4.966e+02 0.00e+00 - 0 1548 847 1547 0 975 8.520 2.237 116.226 0 U 1.720e+03 0.00e+00 - 0 0 0 0 0 976 7.541 2.777 115.480 0 U 6.323e+02 0.00e+00 - 0 1548 1025 1547 0 977 8.520 2.318 116.226 0 U 1.615e+03 0.00e+00 - 0 0 0 0 0 978 7.541 7.687 115.480 0 U 2.873e+03 0.00e+00 - 0 1548 159 1547 0 979 8.516 3.677 116.201 0 U 6.432e+02 0.00e+00 - 0 145 833 146 0 980 7.847 7.188 111.958 0 U 8.613e+02 0.00e+00 - 0 165 157 166 0 981 8.522 3.902 116.201 0 U 1.978e+03 0.00e+00 - 0 0 0 0 0 982 7.848 2.641 111.916 0 U 7.065e+02 0.00e+00 - 0 165 1030 166 0 983 8.293 2.262 119.222 0 U 1.716e+03 0.00e+00 - 0 0 0 0 0 984 8.167 8.413 120.733 0 U 1.186e+03 0.00e+00 - 0 51 89 52 0 985 7.842 4.036 121.833 0 U 5.281e+02 0.00e+00 - 0 1625 1496 1626 0 986 7.814 1.115 115.892 0 U 5.829e+02 0.00e+00 - 0 151 1316 152 0 987 7.204 0.775 114.779 0 U 1.675e+03 0.00e+00 - 0 157 1382 158 0 988 7.845 1.691 121.833 0 U 6.707e+02 0.00e+00 - 0 1625 1457 1626 0 990 7.843 3.963 111.940 0 U 9.426e+02 0.00e+00 - 0 165 836 166 0 991 8.289 2.646 119.239 0 U 8.250e+02 0.00e+00 - 0 1479 1476 1480 0 992 8.729 4.244 123.024 0 U 5.859e+02 0.00e+00 - 0 15 1286 16 0 993 8.525 2.668 118.558 0 U 3.845e+02 0.00e+00 - 0 0 0 0 0 994 8.292 7.942 119.188 0 U 1.241e+03 0.00e+00 - 0 1479 809 1480 0 995 8.164 7.541 120.867 0 U 5.004e+02 0.00e+00 - 0 51 67 52 0 996 7.201 1.259 114.745 0 U 8.371e+02 0.00e+00 - 0 157 1383 158 0 997 7.845 1.871 121.833 0 U 2.837e+03 0.00e+00 - 0 0 0 0 0 999 8.429 1.962 120.882 0 U 7.861e+03 0.00e+00 - 0 0 0 0 0 1000 8.522 4.158 116.201 0 U 1.424e+03 0.00e+00 - 0 0 0 0 0 1001 8.727 7.093 122.982 0 U 9.193e+02 0.00e+00 - 0 15 1291 16 0 1002 8.526 1.911 118.558 0 U 9.465e+02 0.00e+00 - 0 0 0 0 0 1003 8.284 4.448 119.057 0 U 1.664e+03 0.00e+00 - 0 0 0 0 0 1004 8.167 3.069 120.733 0 U 4.739e+02 0.00e+00 - 0 51 1290 52 0 1005 7.200 2.127 114.773 0 U 6.681e+02 0.00e+00 - 0 157 1377 158 0 1006 7.845 1.982 121.833 0 U 3.179e+03 0.00e+00 - 0 0 0 0 0 1007 7.946 2.078 117.800 0 U 2.657e+03 0.00e+00 - 0 1608 1520 1609 0 1008 7.590 7.697 104.761 0 U 4.665e+03 0.00e+00 - 0 167 45 168 0 1009 7.843 1.881 111.948 0 U 7.276e+02 0.00e+00 - 0 0 0 0 0 1010 8.293 2.332 119.222 0 U 2.517e+03 0.00e+00 - 0 1479 1491 1480 0 1011 8.170 3.249 120.773 0 U 6.270e+02 0.00e+00 - 0 0 0 0 0 1012 7.200 2.209 114.758 0 U 4.906e+02 0.00e+00 - 0 157 1376 158 0 1014 7.563 1.044 120.087 0 U 7.018e+02 0.00e+00 - 0 0 0 0 0 1015 8.204 1.255 124.357 0 U 1.089e+03 0.00e+00 - 0 3 1383 4 0 1016 7.946 4.075 117.800 0 U 8.085e+02 0.00e+00 - 0 1608 1519 1609 0 1017 7.469 1.918 114.707 0 U 1.928e+03 0.00e+00 - 0 0 0 0 0 1018 8.431 0.945 120.857 0 U 1.247e+03 0.00e+00 - 0 0 0 0 0 1019 8.432 0.802 120.857 0 U 2.115e+02 0.00e+00 - 0 0 0 0 0 1020 7.596 2.354 119.465 0 U 1.460e+03 0.00e+00 - 0 0 0 0 0 1021 7.596 2.392 119.465 0 U 2.515e+02 0.00e+00 - 0 0 0 0 0 1022 7.149 0.420 117.288 0 U 3.667e+02 0.00e+00 - 0 0 0 0 0 1023 8.259 0.969 119.027 0 U -1.317e+02 0.00e+00 - 0 0 0 0 0 1024 7.879 2.088 117.436 0 U 1.649e+03 0.00e+00 - 0 0 0 0 0 ; loop_ _Spectral_dim.ID _Spectral_dim.Axis_code _Spectral_dim.Spectrometer_frequency _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Under_sampling_type _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Value_first_point _Spectral_dim.Absolute_peak_positions _Spectral_dim.Acquisition _Spectral_dim.Center_frequency_offset _Spectral_dim.Encoding_code _Spectral_dim.Encoded_reduced_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 . . H 1 HN . folded 13 ppm . . . 4.76 . . 30970 1 2 . . H 1 H . folded 13 ppm . . . 4.76 . . 30970 1 3 . . N 15 N . aliased 27 ppm . . . 113 . . 30970 1 stop_ save_ save_spectral_peak_list_2 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_list_2 _Spectral_peak_list.Entry_ID 30970 _Spectral_peak_list.ID 2 _Spectral_peak_list.Name . _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Chem_shift_reference_ID 1 _Spectral_peak_list.Chem_shift_reference_label $chem_shift_reference_1 _Spectral_peak_list.Experiment_ID 16 _Spectral_peak_list.Experiment_name '3D 1H-13C NOESY aliphatic' _Spectral_peak_list.Experiment_class . _Spectral_peak_list.Experiment_type . _Spectral_peak_list.Number_of_spectral_dimensions 3 _Spectral_peak_list.Chemical_shift_list . _Spectral_peak_list.Assigned_chem_shift_list_ID 1 _Spectral_peak_list.Assigned_chem_shift_list_label $assigned_chemical_shifts_1 _Spectral_peak_list.Details . _Spectral_peak_list.Text_data_format text _Spectral_peak_list.Text_data ; # Number of dimensions 3 #INAME 1 H1 #INAME 1 HC #INAME 2 H #SPECTRUM C13NOESY HC H C 1 3.890 4.560 44.051 0 U -1.598e+03 0.00e+00 - 0 1458 1653 1459 0 2 3.891 2.120 43.993 0 U -1.580e+03 0.00e+00 - 0 0 0 0 0 3 4.565 4.101 58.695 0 U 1.323e+04 0.00e+00 - 0 1653 1568 1570 0 4 4.566 3.973 58.654 0 U 1.204e+04 0.00e+00 - 0 1653 1569 1570 0 6 3.981 4.555 64.177 0 U 8.511e+03 0.00e+00 - 0 1569 1653 1567 0 7 3.982 4.101 64.173 0 U 1.066e+05 0.00e+00 - 0 1569 1568 1567 0 8 3.982 2.139 64.207 0 U 1.231e+03 0.00e+00 - 0 1569 1076 1567 0 9 4.110 4.556 64.178 0 U 8.511e+03 0.00e+00 - 0 1568 1653 1567 0 10 4.110 3.973 64.173 0 U 1.026e+05 0.00e+00 - 0 1568 1569 1567 0 11 4.109 2.109 64.155 0 U 1.144e+03 0.00e+00 - 0 0 0 0 0 12 3.179 8.522 30.458 0 U -5.532e+03 0.00e+00 - 0 1251 173 1047 0 13 3.182 8.326 30.494 0 U -3.225e+03 0.00e+00 - 0 1251 133 1047 0 14 3.181 4.614 30.732 0 U -5.383e+03 0.00e+00 - 0 1486 1488 1485 0 15 3.180 4.208 30.449 0 U -4.148e+03 0.00e+00 - 0 1251 865 1047 0 16 3.178 4.061 30.479 0 U -4.264e+03 0.00e+00 - 0 1251 828 1047 0 17 3.179 2.755 30.476 0 U -2.394e+04 0.00e+00 - 0 1251 996 1047 0 18 3.183 1.917 30.510 0 U -1.512e+03 0.00e+00 - 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0 0 0 0 0 1838 0.963 8.251 21.307 0 U -2.112e+03 0.00e+00 - 0 1589 93 1590 0 1839 0.966 7.184 21.261 0 U -1.510e+03 0.00e+00 - 0 1589 1557 1590 0 1840 0.964 6.706 21.306 0 U -2.045e+03 0.00e+00 - 0 1589 1555 1590 0 1841 0.964 4.445 21.321 0 U -2.691e+03 0.00e+00 - 0 0 0 0 0 1842 0.965 4.040 21.296 0 U -3.109e+03 0.00e+00 - 0 0 0 0 0 1843 0.965 3.747 21.306 0 U -5.510e+03 0.00e+00 - 0 0 0 0 0 1844 0.965 2.239 21.316 0 U -2.194e+04 0.00e+00 - 0 1589 1588 1590 0 1845 2.266 8.503 32.342 0 U -1.217e+03 0.00e+00 - 0 0 0 0 0 1846 2.262 1.995 32.439 0 U -3.485e+03 0.00e+00 - 0 0 0 0 0 1847 2.790 8.282 32.281 0 U -1.626e+03 0.00e+00 - 0 1474 1479 1475 0 1848 2.792 2.639 32.235 0 U -6.854e+04 0.00e+00 - 0 1474 1476 1475 0 1849 2.793 1.045 32.244 0 U -6.750e+02 0.00e+00 - 0 1474 1317 1475 0 1850 2.135 4.142 17.145 0 U -4.595e+03 0.00e+00 - 0 0 0 0 0 1852 2.132 2.796 17.132 0 U -3.629e+03 0.00e+00 - 0 1661 1474 1660 0 1853 2.132 2.635 17.148 0 U -5.826e+03 0.00e+00 - 0 1661 1476 1660 0 1855 2.646 8.283 32.274 0 U -1.812e+03 0.00e+00 - 0 1476 1479 1475 0 1856 2.643 4.154 32.279 0 U -4.629e+03 0.00e+00 - 0 1476 1482 1475 0 1857 2.643 2.779 32.230 0 U -7.035e+04 0.00e+00 - 0 1476 1474 1475 0 1858 2.643 2.289 32.329 0 U -1.790e+04 0.00e+00 - 0 1476 1489 1475 0 1859 2.646 1.044 32.244 0 U -1.013e+03 0.00e+00 - 0 1476 1317 1475 0 1860 4.369 7.986 68.368 0 U 2.853e+03 0.00e+00 - 0 1499 797 1498 0 1861 4.365 7.840 68.309 0 U 3.041e+03 0.00e+00 - 0 1499 1625 1498 0 1862 4.367 1.257 68.403 0 U 1.294e+04 0.00e+00 - 0 1499 1495 1498 0 1863 1.260 7.961 22.174 0 U -3.352e+03 0.00e+00 - 0 1495 797 1494 0 1864 1.260 4.356 22.136 0 U -1.821e+04 0.00e+00 - 0 1495 1499 1494 0 1865 1.259 4.011 22.159 0 U -1.657e+04 0.00e+00 - 0 1495 1496 1494 0 1867 1.259 2.893 22.199 0 U -2.645e+03 0.00e+00 - 0 1495 1700 1494 0 1869 1.259 1.699 22.111 0 U -5.042e+03 0.00e+00 - 0 1261 1278 1259 0 1870 1.844 4.176 27.845 0 U -2.972e+03 0.00e+00 - 0 1456 1453 1450 0 1871 1.846 1.674 27.801 0 U -4.120e+04 0.00e+00 - 0 1456 1457 1450 0 1872 1.676 7.847 27.747 0 U -1.600e+03 0.00e+00 - 0 1457 1625 1450 0 1873 1.679 1.826 27.734 0 U -6.226e+04 0.00e+00 - 0 0 0 0 0 1874 1.925 3.207 30.161 0 U -2.331e+03 0.00e+00 - 0 1455 1449 1451 0 1875 2.045 8.027 29.857 0 U -6.772e+03 0.00e+00 - 0 889 147 516 0 1876 2.004 4.160 30.033 0 U -5.897e+03 0.00e+00 - 0 0 0 0 0 1877 2.015 3.221 30.044 0 U -1.491e+03 0.00e+00 - 0 1454 1449 1451 0 1878 3.198 4.164 43.515 0 U -2.001e+03 0.00e+00 - 0 0 0 0 0 1879 3.197 1.855 43.485 0 U -5.212e+03 0.00e+00 - 0 1449 1456 1448 0 1880 3.195 1.671 43.516 0 U -6.385e+03 0.00e+00 - 0 1449 1457 1448 0 1881 3.526 1.877 64.926 0 U 2.262e+03 0.00e+00 - 0 0 0 0 0 1882 3.547 1.053 64.791 0 U 1.470e+03 0.00e+00 - 0 1516 1303 1511 0 1883 3.536 0.874 64.930 0 U 3.621e+03 0.00e+00 - 0 1516 1512 1511 0 1884 0.741 7.902 14.879 0 U -2.167e+03 0.00e+00 - 0 1506 1517 1507 0 1885 0.743 4.007 14.870 0 U -8.677e+03 0.00e+00 - 0 1506 1496 1507 0 1886 0.744 3.533 14.886 0 U -2.593e+03 0.00e+00 - 0 1506 1516 1507 0 1887 0.743 1.877 14.867 0 U -2.461e+04 0.00e+00 - 0 0 0 0 0 1888 0.742 1.389 14.856 0 U -2.998e+03 0.00e+00 - 0 0 0 0 0 1889 0.742 1.238 14.864 0 U -8.486e+03 0.00e+00 - 0 0 0 0 0 1890 0.883 8.473 18.253 0 U -7.504e+02 0.00e+00 - 0 1137 785 1134 0 1891 0.881 7.892 18.213 0 U -2.619e+03 0.00e+00 - 0 0 0 0 0 1893 0.880 7.263 18.190 0 U -3.038e+03 0.00e+00 - 0 0 0 0 0 1894 0.880 4.551 18.250 0 U -1.926e+03 0.00e+00 - 0 1512 1580 1508 0 1895 0.881 3.528 18.271 0 U -6.434e+03 0.00e+00 - 0 0 0 0 0 1896 0.880 2.882 18.245 0 U -3.901e+03 0.00e+00 - 0 1137 890 1134 0 1897 0.803 7.890 29.330 0 U -9.610e+02 0.00e+00 - 0 1514 1517 1509 0 1898 0.796 3.529 29.367 0 U -1.460e+03 0.00e+00 - 0 1514 1516 1509 0 1899 0.791 1.881 29.379 0 U -9.301e+03 0.00e+00 - 0 0 0 0 0 1900 1.891 7.906 29.475 0 U -2.073e+03 0.00e+00 - 0 1513 1517 1509 0 1901 1.893 1.054 29.388 0 U -1.894e+03 0.00e+00 - 0 1513 1303 1509 0 1902 4.558 7.660 55.777 0 U 4.629e+03 0.00e+00 - 0 1580 117 421 0 1903 4.557 7.403 55.732 0 U 2.753e+03 0.00e+00 - 0 0 0 0 0 1904 2.707 4.535 40.829 0 U -5.188e+03 0.00e+00 - 0 1582 1580 1581 0 1905 1.611 7.729 24.946 0 U -1.249e+03 0.00e+00 - 0 0 0 0 0 1906 1.602 7.402 25.070 0 U -1.806e+03 0.00e+00 - 0 1646 1634 1643 0 1907 1.603 4.150 25.001 0 U -2.674e+03 0.00e+00 - 0 0 0 0 0 1909 4.314 7.905 55.870 0 U 2.897e+03 0.00e+00 - 0 822 762 806 0 1910 4.315 7.431 55.886 0 U 5.150e+03 0.00e+00 - 0 822 11 806 0 1911 4.314 1.761 55.877 0 U 1.450e+04 0.00e+00 - 0 0 0 0 0 1912 4.315 1.475 55.888 0 U 7.735e+03 0.00e+00 - 0 822 1525 806 0 1913 4.315 1.260 55.838 0 U 3.235e+03 0.00e+00 - 0 822 1528 806 0 1914 4.312 0.899 55.806 0 U 1.470e+03 0.00e+00 - 0 0 0 0 0 1915 1.265 2.787 24.343 0 U -1.228e+03 0.00e+00 - 0 1528 1529 1522 0 1916 1.269 1.752 24.234 0 U -5.188e+03 0.00e+00 - 0 1528 1527 1522 0 1917 1.271 1.461 24.264 0 U -1.182e+04 0.00e+00 - 0 1528 1525 1522 0 1918 1.163 4.312 24.382 0 U -1.410e+03 0.00e+00 - 0 1526 822 1522 0 1919 1.163 2.781 24.248 0 U -1.077e+03 0.00e+00 - 0 1526 1529 1522 0 1920 1.163 1.751 24.248 0 U -5.061e+03 0.00e+00 - 0 1526 1527 1522 0 1921 1.162 1.464 24.271 0 U -8.809e+03 0.00e+00 - 0 1526 1525 1522 0 1922 1.746 7.429 32.957 0 U -1.405e+03 0.00e+00 - 0 1527 11 1045 0 1923 1.485 4.306 28.309 0 U -5.937e+03 0.00e+00 - 0 1525 822 1523 0 1924 1.483 2.787 28.306 0 U -7.418e+03 0.00e+00 - 0 1525 1529 1523 0 1925 1.784 7.901 32.879 0 U -2.101e+03 0.00e+00 - 0 1010 762 1045 0 1926 1.784 4.298 32.948 0 U -6.052e+03 0.00e+00 - 0 1010 822 1045 0 1927 1.786 4.154 32.269 0 U -2.947e+03 0.00e+00 - 0 1680 1598 1599 0 1928 1.781 2.181 32.223 0 U -1.350e+04 0.00e+00 - 0 1680 1603 1599 0 1929 1.796 1.470 32.811 0 U -5.474e+03 0.00e+00 - 0 1010 1525 1045 0 1930 1.785 1.255 32.966 0 U -3.340e+03 0.00e+00 - 0 1010 1528 1045 0 1931 1.781 1.167 32.948 0 U -3.151e+03 0.00e+00 - 0 1010 1526 1045 0 1932 4.066 7.431 63.469 0 U 4.699e+03 0.00e+00 - 0 1533 11 208 0 1934 4.066 2.120 63.432 0 U 8.113e+03 0.00e+00 - 0 1533 1530 208 0 1935 4.066 0.887 63.446 0 U 9.789e+03 0.00e+00 - 0 0 0 0 0 1936 0.894 7.433 20.205 0 U -8.078e+03 0.00e+00 - 0 1535 11 1532 0 1937 0.893 4.549 20.216 0 U -4.135e+03 0.00e+00 - 0 1535 1580 1532 0 1938 0.894 4.053 20.219 0 U -5.863e+03 0.00e+00 - 0 1535 1533 1532 0 1939 0.894 2.117 20.246 0 U -1.949e+04 0.00e+00 - 0 1535 1530 1532 0 1940 0.891 1.864 20.179 0 U -2.674e+03 0.00e+00 - 0 0 0 0 0 1941 0.892 1.726 20.202 0 U -3.504e+03 0.00e+00 - 0 1535 1527 1532 0 1943 0.897 7.431 21.770 0 U -2.648e+03 0.00e+00 - 0 1534 11 1531 0 1944 0.897 2.119 21.719 0 U -2.372e+04 0.00e+00 - 0 1534 1530 1531 0 1945 2.130 7.433 33.255 0 U -2.667e+03 0.00e+00 - 0 1530 11 211 0 1946 4.625 3.160 59.139 0 U 1.091e+04 0.00e+00 - 0 0 0 0 0 1947 4.625 3.236 59.139 0 U 9.947e+03 0.00e+00 - 0 0 0 0 0 1948 2.470 4.061 34.252 0 U -1.623e+03 0.00e+00 - 0 1072 1051 1070 0 1949 2.470 2.102 34.252 0 U -5.559e+03 0.00e+00 - 0 1072 1069 1070 0 1950 4.068 2.470 58.675 0 U 3.517e+03 0.00e+00 - 0 0 0 0 0 1951 4.626 7.040 59.020 0 U 2.321e+03 0.00e+00 - 0 1488 1620 1487 0 1952 2.094 2.348 29.613 0 U -9.582e+03 0.00e+00 - 0 0 0 0 0 1953 2.094 1.042 29.613 0 U -5.558e+03 0.00e+00 - 0 0 0 0 0 1954 2.391 2.131 36.678 0 U -1.390e+04 0.00e+00 - 0 1074 1076 1073 0 1955 2.391 4.073 36.678 0 U -2.554e+03 0.00e+00 - 0 1074 826 1073 0 1956 2.336 4.079 36.678 0 U -3.160e+03 0.00e+00 - 0 1075 826 1073 0 1957 2.333 8.132 36.508 0 U -1.286e+03 0.00e+00 - 0 1075 83 1073 0 1958 2.341 2.135 36.678 0 U -1.871e+04 0.00e+00 - 0 1075 1076 1073 0 1959 4.368 0.620 60.476 0 U 5.784e+02 0.00e+00 - 0 0 0 0 0 1960 4.376 3.152 60.608 0 U 4.182e+03 0.00e+00 - 0 857 1023 244 0 1961 4.376 4.048 60.608 0 U 1.874e+03 0.00e+00 - 0 857 826 244 0 1962 4.380 6.743 60.657 0 U 9.194e+02 0.00e+00 - 0 857 1079 244 0 1963 4.375 7.738 60.665 0 U 1.330e+03 0.00e+00 - 0 857 79 244 0 1964 4.378 7.974 60.674 0 U 1.475e+03 0.00e+00 - 0 857 27 244 0 1965 3.252 8.043 37.984 0 U -1.627e+03 0.00e+00 - 0 990 109 259 0 1966 3.257 6.775 37.899 0 U -5.150e+02 0.00e+00 - 0 990 1079 259 0 1967 3.158 8.045 37.984 0 U -2.240e+03 0.00e+00 - 0 1023 109 259 0 1968 3.593 7.263 63.376 0 U 6.950e+02 0.00e+00 - 0 840 1292 413 0 1969 3.593 7.309 63.376 0 U 8.934e+02 0.00e+00 - 0 840 1295 413 0 1970 3.589 7.075 63.395 0 U 9.582e+02 0.00e+00 - 0 0 0 0 0 1971 3.593 8.523 63.395 0 U 5.992e+02 0.00e+00 - 0 840 21 413 0 1972 3.593 4.376 63.395 0 U 5.551e+02 0.00e+00 - 0 840 857 413 0 1973 3.593 4.083 63.395 0 U 1.063e+03 0.00e+00 - 0 840 846 413 0 1974 3.593 0.849 63.395 0 U 4.708e+03 0.00e+00 - 0 840 1087 413 0 1975 3.593 1.320 63.405 0 U 2.592e+03 0.00e+00 - 0 840 1085 413 0 1976 3.593 1.269 63.405 0 U 1.519e+03 0.00e+00 - 0 840 901 413 0 1977 1.968 0.853 37.020 0 U -2.650e+03 0.00e+00 - 0 892 1087 434 0 1978 1.964 7.061 36.974 0 U -5.385e+02 0.00e+00 - 0 0 0 0 0 1979 1.470 0.947 27.682 0 U -5.172e+03 0.00e+00 - 0 1084 1086 1081 0 1980 1.468 7.252 27.682 0 U -4.806e+02 0.00e+00 - 0 1084 1292 1081 0 1981 1.315 7.693 27.682 0 U -6.443e+02 0.00e+00 - 0 1085 65 1081 0 1982 1.314 3.152 27.618 0 U -6.212e+02 0.00e+00 - 0 0 0 0 0 1983 1.314 0.947 27.682 0 U -5.421e+03 0.00e+00 - 0 1085 1086 1081 0 1984 1.337 0.602 27.545 0 U -7.207e+02 0.00e+00 - 0 0 0 0 0 1985 1.312 0.610 27.682 0 U -4.735e+02 0.00e+00 - 0 0 0 0 0 1986 0.965 1.194 17.953 0 U -1.682e+04 0.00e+00 - 0 0 0 0 0 1987 0.967 4.252 17.962 0 U -8.593e+02 0.00e+00 - 0 1397 818 1393 0 1988 0.967 4.494 17.962 0 U -1.129e+03 0.00e+00 - 0 1397 849 1393 0 1989 0.967 2.066 17.962 0 U -1.220e+04 0.00e+00 - 0 0 0 0 0 1990 0.852 2.099 11.974 0 U -1.361e+03 0.00e+00 - 0 0 0 0 0 1991 0.852 2.463 11.974 0 U -9.099e+02 0.00e+00 - 0 0 0 0 0 1992 0.852 2.784 11.974 0 U -6.804e+02 0.00e+00 - 0 0 0 0 0 1993 0.852 3.160 11.974 0 U -7.002e+02 0.00e+00 - 0 0 0 0 0 1994 0.852 3.230 11.974 0 U -5.407e+02 0.00e+00 - 0 0 0 0 0 1995 0.852 0.974 11.982 0 U -3.949e+04 0.00e+00 - 0 1087 1086 1083 0 1996 0.852 1.254 11.964 0 U -1.323e+04 0.00e+00 - 0 1087 901 1083 0 1997 0.852 1.320 11.964 0 U -1.491e+04 0.00e+00 - 0 1087 1085 1083 0 1998 0.847 4.535 11.966 0 U -1.096e+03 0.00e+00 - 0 1087 879 1083 0 1999 1.923 3.593 32.343 0 U -1.122e+03 0.00e+00 - 0 1227 842 1221 0 2000 1.925 2.996 32.346 0 U -1.121e+03 0.00e+00 - 0 1015 1093 319 0 2001 1.547 4.130 25.146 0 U -8.662e+01 0.00e+00 - 0 0 0 0 0 2002 1.467 1.672 25.146 0 U -1.136e+05 0.00e+00 - 0 0 0 0 0 2003 3.643 8.657 66.394 0 U 1.098e+03 0.00e+00 - 0 0 0 0 0 2004 3.642 2.036 66.415 0 U 4.809e+03 0.00e+00 - 0 0 0 0 0 2005 3.642 2.129 66.415 0 U 4.421e+03 0.00e+00 - 0 0 0 0 0 2006 3.649 1.349 66.600 0 U 7.641e+03 0.00e+00 - 0 838 1353 382 0 2007 3.651 1.776 66.585 0 U 3.096e+03 0.00e+00 - 0 0 0 0 0 2008 3.652 4.409 66.543 0 U 9.989e+02 0.00e+00 - 0 853 850 378 0 2009 3.654 4.139 66.543 0 U 1.025e+03 0.00e+00 - 0 0 0 0 0 2010 3.650 8.957 66.596 0 U 1.168e+03 0.00e+00 - 0 838 59 382 0 2011 3.657 8.165 66.607 0 U 2.257e+03 0.00e+00 - 0 853 77 378 0 2012 3.659 7.163 66.618 0 U 5.452e+02 0.00e+00 - 0 853 1205 378 0 2013 3.641 4.137 66.422 0 U 8.559e+02 0.00e+00 - 0 0 0 0 0 2015 0.601 2.129 21.423 0 U -1.847e+03 0.00e+00 - 0 1105 1108 1103 0 2016 0.600 1.788 21.423 0 U -5.881e+03 0.00e+00 - 0 1105 1116 1103 0 2017 0.601 0.845 21.432 0 U -1.178e+04 0.00e+00 - 0 1105 1087 1103 0 2018 0.601 0.894 21.432 0 U -1.058e+04 0.00e+00 - 0 1105 1277 1103 0 2019 0.600 3.850 21.432 0 U -1.798e+03 0.00e+00 - 0 0 0 0 0 2021 0.600 4.509 21.365 0 U -5.101e+02 0.00e+00 - 0 1105 879 1103 0 2023 0.604 6.775 21.383 0 U -6.675e+02 0.00e+00 - 0 1105 1079 1103 0 2024 0.617 8.652 22.271 0 U -7.621e+02 0.00e+00 - 0 1104 799 1102 0 2025 0.616 8.250 22.201 0 U -5.810e+02 0.00e+00 - 0 1104 135 1102 0 2026 0.617 4.506 22.262 0 U -6.802e+02 0.00e+00 - 0 1104 879 1102 0 2027 0.617 4.383 22.207 0 U -7.927e+02 0.00e+00 - 0 1104 857 1102 0 2028 0.617 4.132 22.323 0 U -7.300e+02 0.00e+00 - 0 1104 837 1102 0 2029 0.613 3.868 22.306 0 U -9.843e+02 0.00e+00 - 0 1104 866 1102 0 2030 0.615 3.593 22.271 0 U -1.065e+04 0.00e+00 - 0 1104 840 1102 0 2031 0.615 3.653 22.271 0 U -9.427e+03 0.00e+00 - 0 1104 824 1102 0 2032 0.615 2.009 22.271 0 U -4.125e+03 0.00e+00 - 0 1104 1674 1102 0 2033 3.842 8.638 55.832 0 U 1.459e+03 0.00e+00 - 0 0 0 0 0 2034 3.840 7.256 55.840 0 U 9.805e+02 0.00e+00 - 0 866 1292 227 0 2035 3.849 7.125 55.812 0 U 6.171e+02 0.00e+00 - 0 866 1291 227 0 2036 3.842 1.239 55.832 0 U 1.057e+03 0.00e+00 - 0 866 1123 227 0 2037 3.848 7.967 55.877 0 U 6.615e+02 0.00e+00 - 0 866 9 227 0 2038 1.531 7.960 18.535 0 U -1.370e+03 0.00e+00 - 0 898 9 230 0 2039 1.525 7.707 18.508 0 U -1.211e+03 0.00e+00 - 0 898 65 230 0 2040 1.526 8.657 18.508 0 U -9.238e+02 0.00e+00 - 0 898 799 230 0 2041 1.526 8.096 18.508 0 U -7.920e+02 0.00e+00 - 0 898 57 230 0 2042 1.526 7.263 18.501 0 U -3.548e+03 0.00e+00 - 0 898 1292 230 0 2043 1.526 7.337 18.501 0 U -3.822e+03 0.00e+00 - 0 898 1295 230 0 2044 1.525 3.594 18.483 0 U -8.883e+02 0.00e+00 - 0 898 840 230 0 2045 4.063 2.909 59.785 0 U 2.935e+02 0.00e+00 - 0 0 0 0 0 2046 4.061 2.669 59.759 0 U -4.169e+01 0.00e+00 - 0 0 0 0 0 2047 2.153 0.603 29.480 0 U -1.067e+03 0.00e+00 - 0 0 0 0 0 2048 2.153 2.411 29.480 0 U -6.484e+03 0.00e+00 - 0 0 0 0 0 2049 2.062 2.411 29.478 0 U -1.136e+04 0.00e+00 - 0 0 0 0 0 2050 2.066 7.967 29.586 0 U -7.094e+03 0.00e+00 - 0 0 0 0 0 2051 2.062 4.057 29.478 0 U -8.235e+03 0.00e+00 - 0 0 0 0 0 2052 2.166 7.293 36.126 0 U -7.327e+02 0.00e+00 - 0 1196 143 1194 0 2053 2.411 7.203 36.288 0 U -7.757e+02 0.00e+00 - 0 1106 1562 1109 0 2054 4.172 3.553 57.693 0 U 2.154e+03 0.00e+00 - 0 1112 1460 803 0 2055 4.169 0.603 57.716 0 U 1.075e+03 0.00e+00 - 0 1112 1120 803 0 2056 2.036 0.907 42.665 0 U -1.785e+03 0.00e+00 - 0 0 0 0 0 2057 2.053 1.229 42.721 0 U -1.058e+04 0.00e+00 - 0 1114 1123 817 0 2058 2.055 1.765 42.711 0 U -3.083e+03 0.00e+00 - 0 0 0 0 0 2059 1.229 2.046 42.698 0 U -7.796e+03 0.00e+00 - 0 1123 1114 817 0 2060 1.227 1.777 42.743 0 U -1.290e+03 0.00e+00 - 0 1123 1116 817 0 2061 1.777 0.885 26.813 0 U 4.288e+02 0.00e+00 - 0 0 0 0 0 2062 1.768 3.827 26.802 0 U -2.198e+03 0.00e+00 - 0 0 0 0 0 2063 0.608 3.075 26.920 0 U -6.087e+02 0.00e+00 - 0 0 0 0 0 2064 0.606 1.648 26.927 0 U -3.749e+03 0.00e+00 - 0 1120 897 1117 0 2065 0.605 1.037 26.992 0 U -3.134e+03 0.00e+00 - 0 1120 1303 1117 0 2066 0.607 0.879 26.927 0 U -1.248e+04 0.00e+00 - 0 0 0 0 0 2067 0.608 2.399 26.900 0 U -5.568e+02 0.00e+00 - 0 1120 1106 1117 0 2068 0.608 3.952 26.927 0 U -2.365e+03 0.00e+00 - 0 1120 860 1117 0 2069 0.603 8.405 26.955 0 U -6.230e+02 0.00e+00 - 0 0 0 0 0 2070 0.606 8.471 26.955 0 U -4.003e+02 0.00e+00 - 0 0 0 0 0 2071 0.800 7.574 23.742 0 U -8.691e+02 0.00e+00 - 0 1149 1210 1148 0 2072 0.800 7.640 23.742 0 U -8.545e+02 0.00e+00 - 0 1119 1545 1118 0 2073 0.795 7.917 23.871 0 U -1.135e+03 0.00e+00 - 0 1149 75 1148 0 2075 0.951 4.103 23.683 0 U -5.983e+03 0.00e+00 - 0 1144 861 1142 0 2076 0.796 3.548 23.814 0 U -1.058e+03 0.00e+00 - 0 1119 1460 1118 0 2077 0.799 2.910 23.877 0 U -1.134e+03 0.00e+00 - 0 1149 1443 1148 0 2078 0.799 2.798 23.877 0 U -8.849e+02 0.00e+00 - 0 0 0 0 0 2079 0.810 8.287 23.779 0 U -9.003e+02 0.00e+00 - 0 0 0 0 0 2080 4.090 2.129 59.539 0 U 1.140e+04 0.00e+00 - 0 0 0 0 0 2081 4.096 2.243 59.539 0 U 1.114e+04 0.00e+00 - 0 1469 991 1467 0 2082 4.096 8.636 59.539 0 U 1.128e+03 0.00e+00 - 0 1469 1465 1467 0 2083 4.088 7.936 59.539 0 U 5.193e+01 0.00e+00 - 0 1469 111 1467 0 2084 2.171 2.304 29.287 0 U -2.212e+04 0.00e+00 - 0 1619 1618 1468 0 2085 2.170 4.551 29.360 0 U -5.227e+02 0.00e+00 - 0 1619 1464 1468 0 2086 2.120 2.310 29.285 0 U -2.271e+04 0.00e+00 - 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0 0 0 0 0 3275 1.401 1.718 26.280 0 U -3.843e+04 0.00e+00 - 0 0 0 0 0 3276 1.398 0.865 26.280 0 U -1.854e+03 0.00e+00 - 0 0 0 0 0 3277 1.398 0.731 26.280 0 U -1.697e+03 0.00e+00 - 0 0 0 0 0 3278 1.398 0.769 26.280 0 U -6.983e+01 0.00e+00 - 0 0 0 0 0 3280 1.727 0.754 26.280 0 U -1.779e+03 0.00e+00 - 0 0 0 0 0 3281 1.727 0.877 26.280 0 U -5.773e+02 0.00e+00 - 0 0 0 0 0 3282 1.727 1.398 26.280 0 U -2.807e+04 0.00e+00 - 0 0 0 0 0 3283 1.727 1.964 26.280 0 U -1.010e+04 0.00e+00 - 0 0 0 0 0 3284 1.727 4.400 26.280 0 U -5.921e+02 0.00e+00 - 0 0 0 0 0 3286 1.721 8.197 29.312 0 U -1.540e+03 0.00e+00 - 0 0 0 0 0 3287 1.721 8.396 29.312 0 U -1.074e+03 0.00e+00 - 0 0 0 0 0 3288 1.722 8.442 29.312 0 U -1.024e+03 0.00e+00 - 0 0 0 0 0 3289 3.906 8.511 62.543 0 U 1.127e+03 0.00e+00 - 0 0 0 0 0 3290 3.911 7.962 62.547 0 U 8.309e+02 0.00e+00 - 0 0 0 0 0 3291 3.909 4.031 62.547 0 U 3.350e+04 0.00e+00 - 0 0 0 0 0 3292 3.907 2.202 62.536 0 U 5.570e+02 0.00e+00 - 0 0 0 0 0 3293 3.905 1.037 62.541 0 U 2.370e+03 0.00e+00 - 0 0 0 0 0 3294 3.905 0.903 62.541 0 U 1.878e+03 0.00e+00 - 0 0 0 0 0 3295 3.752 0.778 62.299 0 U 5.189e+02 0.00e+00 - 0 0 0 0 0 3296 3.753 0.907 62.299 0 U 5.423e+01 0.00e+00 - 0 0 0 0 0 3297 3.753 1.017 62.299 0 U 2.771e+02 0.00e+00 - 0 0 0 0 0 3298 4.114 0.736 63.062 0 U -8.528e+02 0.00e+00 - 0 0 0 0 0 3299 4.114 3.750 63.062 0 U 4.881e+03 0.00e+00 - 0 0 0 0 0 3300 3.088 2.247 37.415 0 U -1.110e+03 0.00e+00 - 0 0 0 0 0 3301 3.909 4.766 62.547 0 U 3.540e+03 0.00e+00 - 0 0 0 0 0 3302 4.114 4.764 63.062 0 U 2.125e+03 0.00e+00 - 0 0 0 0 0 3304 1.258 1.986 23.385 0 U -1.725e+03 0.00e+00 - 0 0 0 0 0 3306 1.028 4.044 22.585 0 U 1.042e+03 0.00e+00 - 0 0 0 0 0 3307 1.028 4.121 22.585 0 U 2.272e+02 0.00e+00 - 0 0 0 0 0 3308 1.725 0.755 29.312 0 U -1.903e+03 0.00e+00 - 0 0 0 0 0 3309 4.171 3.220 58.820 0 U 1.114e+03 0.00e+00 - 0 0 0 0 0 3310 4.155 2.652 58.965 0 U 3.074e+03 0.00e+00 - 0 0 0 0 0 3311 0.965 3.610 21.306 0 U -3.518e+03 0.00e+00 - 0 0 0 0 0 3313 4.049 0.854 59.841 0 U 2.433e+00 0.00e+00 - 0 0 0 0 0 3314 1.395 3.456 22.234 0 U -6.232e+02 0.00e+00 - 0 0 0 0 0 3315 1.134 3.992 22.543 0 U -3.306e+03 0.00e+00 - 0 0 0 0 0 3316 2.089 1.271 29.634 0 U -1.979e+03 0.00e+00 - 0 0 0 0 0 3317 2.100 8.514 17.647 0 U -2.289e+03 0.00e+00 - 0 0 0 0 0 3319 3.858 2.213 59.244 0 U 4.486e+03 0.00e+00 - 0 0 0 0 0 3322 1.208 1.836 21.844 0 U -3.125e+02 0.00e+00 - 0 0 0 0 0 3323 0.965 4.109 21.296 0 U -3.914e+03 0.00e+00 - 0 0 0 0 0 3324 2.078 0.451 32.639 0 U -8.400e+02 0.00e+00 - 0 0 0 0 0 3325 1.098 0.810 16.847 0 U -2.046e+04 0.00e+00 - 0 0 0 0 0 3326 1.776 1.259 29.186 0 U -1.913e+03 0.00e+00 - 0 0 0 0 0 3327 4.112 8.408 63.041 0 U 4.826e+02 0.00e+00 - 0 0 0 0 0 3328 4.179 1.878 57.543 0 U 2.931e+03 0.00e+00 - 0 877 1176 529 0 3329 3.840 0.325 57.146 0 U 2.998e+03 0.00e+00 - 0 0 0 0 0 ; loop_ _Spectral_dim.ID _Spectral_dim.Axis_code _Spectral_dim.Spectrometer_frequency _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Under_sampling_type _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Value_first_point _Spectral_dim.Absolute_peak_positions _Spectral_dim.Acquisition _Spectral_dim.Center_frequency_offset _Spectral_dim.Encoding_code _Spectral_dim.Encoded_reduced_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 . . H 1 H-aliphatic . folded 13 ppm . . . 4.76 . . 30970 2 2 . . H 1 H . folded 13 ppm . . . 4.76 . . 30970 2 3 . . C 13 C-aliphatic . aliased 40 ppm . . . 40 . . 30970 2 stop_ save_ save_spectral_peak_list_3 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_list_3 _Spectral_peak_list.Entry_ID 30970 _Spectral_peak_list.ID 3 _Spectral_peak_list.Name . _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Chem_shift_reference_ID 1 _Spectral_peak_list.Chem_shift_reference_label $chem_shift_reference_1 _Spectral_peak_list.Experiment_ID 15 _Spectral_peak_list.Experiment_name '3D 1H-13C NOESY aromatic' _Spectral_peak_list.Experiment_class . _Spectral_peak_list.Experiment_type . _Spectral_peak_list.Number_of_spectral_dimensions 3 _Spectral_peak_list.Chemical_shift_list . _Spectral_peak_list.Assigned_chem_shift_list_ID 1 _Spectral_peak_list.Assigned_chem_shift_list_label $assigned_chemical_shifts_1 _Spectral_peak_list.Details . _Spectral_peak_list.Text_data_format text _Spectral_peak_list.Text_data ; # Number of dimensions 3 #INAME 1 H1 #INAME 1 HC #INAME 2 H #SPECTRUM C13NOESY HC H C 1 7.874 0.953 138.475 0 U 7.125e+02 0.00e+00 - 0 1666 1086 1667 0 2 7.877 0.840 138.488 0 U 1.502e+03 0.00e+00 - 0 1666 1087 1667 0 3 7.054 4.458 118.861 0 U -5.021e+03 0.00e+00 - 0 1325 873 1326 0 4 7.071 4.058 119.132 0 U -1.096e+03 0.00e+00 - 0 0 0 0 0 5 7.069 3.188 119.193 0 U -4.509e+03 0.00e+00 - 0 1620 1486 1621 0 6 7.054 1.920 118.853 0 U -3.885e+03 0.00e+00 - 0 1325 1337 1326 0 7 7.058 1.438 118.977 0 U -1.151e+03 0.00e+00 - 0 0 0 0 0 8 7.071 0.837 119.225 0 U -1.588e+03 0.00e+00 - 0 1620 1087 1621 0 9 6.774 7.066 118.316 0 U -5.495e+04 0.00e+00 - 0 1079 1077 1080 0 10 6.773 4.523 118.361 0 U -3.161e+03 0.00e+00 - 0 1079 879 1080 0 11 6.772 3.170 118.371 0 U -1.476e+03 0.00e+00 - 0 1079 1023 1080 0 12 6.773 1.260 118.339 0 U -5.198e+03 0.00e+00 - 0 1079 901 1080 0 13 6.773 0.847 118.292 0 U -2.759e+03 0.00e+00 - 0 1079 1087 1080 0 14 6.773 0.605 118.308 0 U -6.523e+03 0.00e+00 - 0 0 0 0 0 15 7.075 8.049 133.090 0 U -2.785e+03 0.00e+00 - 0 1077 109 1078 0 16 7.077 6.766 133.094 0 U -4.074e+04 0.00e+00 - 0 1077 1079 1078 0 17 7.075 4.610 133.089 0 U -1.857e+03 0.00e+00 - 0 1077 1488 1078 0 18 7.077 4.371 133.086 0 U -7.612e+03 0.00e+00 - 0 1077 857 1078 0 19 7.074 3.584 133.078 0 U -1.765e+03 0.00e+00 - 0 1077 840 1078 0 20 7.078 1.973 133.112 0 U -1.736e+03 0.00e+00 - 0 1077 892 1078 0 21 7.076 1.453 133.067 0 U -1.472e+03 0.00e+00 - 0 1077 1084 1078 0 22 7.076 1.295 133.085 0 U -2.945e+03 0.00e+00 - 0 1077 1085 1078 0 23 7.076 0.943 133.115 0 U -1.744e+03 0.00e+00 - 0 1077 1086 1078 0 24 7.075 0.848 133.078 0 U -2.801e+03 0.00e+00 - 0 1077 1087 1078 0 25 7.077 0.606 133.069 0 U -3.510e+03 0.00e+00 - 0 0 0 0 0 26 6.867 7.040 118.803 0 U -7.900e+04 0.00e+00 - 0 0 0 0 0 27 6.869 4.075 118.895 0 U -1.557e+03 0.00e+00 - 0 1199 861 1200 0 28 6.869 3.276 118.841 0 U -2.121e+03 0.00e+00 - 0 1199 976 1200 0 29 6.861 2.935 118.539 0 U -6.344e+03 0.00e+00 - 0 1231 997 1232 0 30 6.862 2.782 118.602 0 U -2.642e+03 0.00e+00 - 0 1231 1025 1232 0 31 6.860 2.290 118.492 0 U -5.478e+03 0.00e+00 - 0 0 0 0 0 32 6.859 1.919 118.546 0 U -3.056e+03 0.00e+00 - 0 1231 1337 1232 0 33 6.870 1.579 118.883 0 U -3.137e+03 0.00e+00 - 0 1199 1007 1200 0 34 6.869 0.944 118.865 0 U -5.698e+03 0.00e+00 - 0 1199 1144 1200 0 35 7.068 6.865 131.896 0 U -6.403e+04 0.00e+00 - 0 1197 1199 1198 0 36 7.066 4.089 131.909 0 U -4.577e+03 0.00e+00 - 0 1197 861 1198 0 37 7.067 3.544 131.816 0 U -1.100e+03 0.00e+00 - 0 1197 883 1198 0 38 7.068 3.269 131.947 0 U -3.736e+03 0.00e+00 - 0 1197 976 1198 0 39 7.067 2.474 131.899 0 U -2.872e+03 0.00e+00 - 0 1197 1024 1198 0 40 7.067 1.576 131.885 0 U -1.376e+03 0.00e+00 - 0 1197 1007 1198 0 41 7.065 1.106 131.888 0 U -1.277e+03 0.00e+00 - 0 1197 1036 1198 0 42 7.068 0.945 131.896 0 U -7.980e+03 0.00e+00 - 0 1197 1144 1198 0 43 7.064 0.806 131.902 0 U -1.167e+03 0.00e+00 - 0 1197 1145 1198 0 44 7.067 0.364 131.875 0 U -2.439e+03 0.00e+00 - 0 1197 1165 1198 0 45 7.584 6.844 120.553 0 U -9.691e+03 0.00e+00 - 0 1210 1212 1209 0 46 7.584 4.644 120.579 0 U -3.658e+03 0.00e+00 - 0 1210 855 1209 0 47 7.586 3.297 120.585 0 U -2.323e+03 0.00e+00 - 0 1210 1022 1209 0 48 7.584 2.222 120.654 0 U -1.522e+03 0.00e+00 - 0 1210 893 1209 0 49 7.582 1.353 120.597 0 U -2.937e+03 0.00e+00 - 0 1210 1353 1209 0 50 7.583 0.844 120.556 0 U -1.249e+03 0.00e+00 - 0 0 0 0 0 51 7.584 0.328 120.531 0 U -1.679e+03 0.00e+00 - 0 1210 1226 1209 0 52 7.160 10.714 115.001 0 U -3.499e+03 0.00e+00 - 0 1205 1203 1206 0 53 7.160 6.827 114.959 0 U -1.081e+04 0.00e+00 - 0 1205 1207 1206 0 54 7.160 4.734 115.009 0 U -1.271e+03 0.00e+00 - 0 1205 1052 1206 0 55 7.159 2.045 114.972 0 U -2.297e+03 0.00e+00 - 0 1205 1415 1206 0 56 7.161 1.650 114.878 0 U -1.327e+03 0.00e+00 - 0 0 0 0 0 57 7.158 1.198 114.943 0 U -3.630e+03 0.00e+00 - 0 1205 1414 1206 0 58 7.160 0.793 114.988 0 U -2.537e+03 0.00e+00 - 0 0 0 0 0 59 7.160 0.475 114.991 0 U -4.033e+03 0.00e+00 - 0 1205 1164 1206 0 60 7.372 10.712 128.435 0 U -1.049e+04 0.00e+00 - 0 1201 1203 1202 0 61 7.373 4.741 128.419 0 U -9.703e+03 0.00e+00 - 0 1201 827 1202 0 62 7.377 4.495 128.442 0 U -9.227e+02 0.00e+00 - 0 1201 849 1202 0 63 7.373 3.286 128.434 0 U -6.772e+03 0.00e+00 - 0 1201 1022 1202 0 64 7.371 2.090 128.432 0 U -2.643e+03 0.00e+00 - 0 1201 1193 1202 0 65 7.370 0.990 128.397 0 U -8.801e+02 0.00e+00 - 0 0 0 0 0 66 7.374 0.804 128.413 0 U -2.116e+03 0.00e+00 - 0 1201 1395 1202 0 67 7.374 0.373 128.411 0 U -1.049e+03 0.00e+00 - 0 1201 1165 1202 0 68 6.859 7.576 120.568 0 U -7.351e+03 0.00e+00 - 0 1212 1210 1211 0 69 6.856 1.771 120.549 0 U -1.031e+03 0.00e+00 - 0 1212 1150 1211 0 70 6.863 1.246 120.544 0 U -2.143e+03 0.00e+00 - 0 1212 1354 1211 0 71 6.857 1.035 120.541 0 U -3.007e+03 0.00e+00 - 0 0 0 0 0 72 6.860 0.327 120.507 0 U -1.434e+03 0.00e+00 - 0 1212 1226 1211 0 73 6.832 7.150 122.928 0 U -7.658e+03 0.00e+00 - 0 1207 1205 1208 0 74 6.834 3.658 122.922 0 U -1.937e+03 0.00e+00 - 0 1207 853 1208 0 75 6.833 2.033 122.883 0 U -1.383e+03 0.00e+00 - 0 1207 1415 1208 0 76 6.833 1.204 122.905 0 U -2.456e+03 0.00e+00 - 0 1207 1414 1208 0 77 6.831 1.012 122.917 0 U -4.868e+03 0.00e+00 - 0 0 0 0 0 78 6.832 0.472 122.865 0 U -9.657e+02 0.00e+00 - 0 1207 1164 1208 0 79 6.859 8.955 118.464 0 U -2.317e+03 0.00e+00 - 0 1231 59 1232 0 80 6.858 3.783 118.373 0 U -1.351e+03 0.00e+00 - 0 1231 862 1232 0 81 7.025 8.955 132.558 0 U -2.643e+03 0.00e+00 - 0 0 0 0 0 82 7.026 8.034 132.591 0 U -2.922e+03 0.00e+00 - 0 1229 147 1230 0 83 7.025 6.858 132.580 0 U -3.709e+04 0.00e+00 - 0 1229 1231 1230 0 84 7.025 3.944 132.609 0 U -4.773e+03 0.00e+00 - 0 1229 870 1230 0 85 7.024 3.777 132.520 0 U -2.004e+03 0.00e+00 - 0 1229 862 1230 0 86 7.023 2.934 132.588 0 U -1.105e+03 0.00e+00 - 0 1229 997 1230 0 87 7.024 2.366 132.593 0 U -7.312e+03 0.00e+00 - 0 1229 891 1230 0 88 7.026 1.946 132.645 0 U -1.925e+03 0.00e+00 - 0 1229 1236 1230 0 89 7.024 1.351 132.595 0 U -7.493e+03 0.00e+00 - 0 1229 1353 1230 0 90 7.025 0.815 132.634 0 U -1.724e+03 0.00e+00 - 0 1229 1249 1230 0 91 7.024 0.647 132.588 0 U -2.847e+03 0.00e+00 - 0 1229 1371 1230 0 92 7.756 2.224 138.457 0 U 1.164e+03 0.00e+00 - 0 1256 1272 1257 0 93 6.960 4.215 120.027 0 U -2.204e+03 0.00e+00 - 0 1252 865 1253 0 94 6.959 3.169 119.939 0 U -9.213e+02 0.00e+00 - 0 1252 1251 1253 0 95 6.959 2.758 120.050 0 U -1.973e+03 0.00e+00 - 0 1252 996 1253 0 96 6.962 2.244 120.012 0 U -1.218e+03 0.00e+00 - 0 1252 1272 1253 0 97 6.960 2.070 120.024 0 U -2.511e+03 0.00e+00 - 0 0 0 0 0 98 6.960 1.919 120.047 0 U -4.190e+03 0.00e+00 - 0 1252 1337 1253 0 99 6.960 1.530 120.055 0 U -1.136e+03 0.00e+00 - 0 1252 1267 1253 0 100 7.264 1.895 131.210 0 U -1.571e+03 0.00e+00 - 0 0 0 0 0 101 7.264 1.776 131.227 0 U -1.248e+03 0.00e+00 - 0 1292 1116 1294 0 102 7.265 1.507 131.250 0 U -2.090e+03 0.00e+00 - 0 1292 898 1294 0 103 7.263 1.256 131.202 0 U -2.980e+03 0.00e+00 - 0 1292 901 1294 0 104 7.262 0.865 131.237 0 U -2.755e+03 0.00e+00 - 0 0 0 0 0 105 7.263 0.598 131.198 0 U -4.908e+03 0.00e+00 - 0 0 0 0 0 106 7.116 5.148 130.686 0 U -2.723e+03 0.00e+00 - 0 1291 1288 1293 0 107 7.116 3.954 130.745 0 U -1.999e+03 0.00e+00 - 0 1291 860 1293 0 108 7.118 3.237 130.718 0 U -1.694e+03 0.00e+00 - 0 1291 1289 1293 0 109 7.115 3.067 130.712 0 U -2.030e+03 0.00e+00 - 0 1291 1290 1293 0 110 7.118 1.648 130.754 0 U -1.674e+03 0.00e+00 - 0 1291 897 1293 0 111 7.115 1.252 130.748 0 U -4.260e+03 0.00e+00 - 0 1291 901 1293 0 112 7.115 1.042 130.698 0 U -2.598e+03 0.00e+00 - 0 1291 1303 1293 0 113 7.114 0.886 130.761 0 U -2.062e+03 0.00e+00 - 0 1291 1304 1293 0 114 7.117 0.596 130.737 0 U -5.527e+03 0.00e+00 - 0 0 0 0 0 115 7.318 8.520 129.517 0 U -9.412e+02 0.00e+00 - 0 1295 21 1296 0 116 7.324 3.590 129.565 0 U -1.096e+03 0.00e+00 - 0 1295 840 1296 0 117 7.319 1.933 129.480 0 U -1.050e+03 0.00e+00 - 0 1295 888 1296 0 118 7.322 1.515 129.531 0 U -2.852e+03 0.00e+00 - 0 1295 898 1296 0 119 7.319 1.274 129.567 0 U -9.525e+02 0.00e+00 - 0 1295 901 1296 0 120 7.320 0.947 129.487 0 U -3.642e+03 0.00e+00 - 0 1295 1086 1296 0 121 7.317 0.595 129.490 0 U -1.321e+03 0.00e+00 - 0 0 0 0 0 122 7.756 2.075 138.367 0 U 1.403e+03 0.00e+00 - 0 1256 1673 1257 0 123 7.053 3.470 118.892 0 U -1.201e+03 0.00e+00 - 0 1325 1323 1326 0 124 7.056 2.516 118.796 0 U -1.062e+03 0.00e+00 - 0 1325 1268 1326 0 125 7.053 2.280 118.875 0 U -2.896e+03 0.00e+00 - 0 0 0 0 0 126 7.054 1.524 118.864 0 U -1.715e+03 0.00e+00 - 0 0 0 0 0 127 7.117 8.705 130.721 0 U -9.256e+02 0.00e+00 - 0 1291 15 1293 0 128 7.114 7.589 130.714 0 U -7.447e+02 0.00e+00 - 0 1291 167 1293 0 129 7.117 7.247 130.712 0 U -3.468e+04 0.00e+00 - 0 1291 1292 1293 0 130 7.117 3.546 130.721 0 U -7.537e+02 0.00e+00 - 0 1291 1516 1293 0 131 7.117 2.273 130.739 0 U -8.901e+02 0.00e+00 - 0 1291 1297 1293 0 132 7.116 1.747 130.795 0 U -7.604e+02 0.00e+00 - 0 1291 1116 1293 0 133 7.116 1.513 130.795 0 U -6.679e+02 0.00e+00 - 0 1291 898 1293 0 134 7.114 0.804 130.721 0 U -9.433e+02 0.00e+00 - 0 0 0 0 0 135 7.117 1.893 130.849 0 U -5.048e+02 0.00e+00 - 0 1291 1513 1293 0 136 7.263 0.933 131.210 0 U -2.020e+03 0.00e+00 - 0 1292 1304 1294 0 137 7.263 7.117 131.210 0 U -3.236e+04 0.00e+00 - 0 1292 1291 1294 0 138 7.321 1.752 129.574 0 U -7.677e+02 0.00e+00 - 0 1295 1116 1296 0 139 7.321 4.072 129.461 0 U -5.463e+02 0.00e+00 - 0 1295 846 1296 0 140 7.323 0.857 129.461 0 U -1.813e+03 0.00e+00 - 0 1295 1087 1296 0 141 7.072 4.724 131.849 0 U -7.065e+02 0.00e+00 - 0 1197 820 1198 0 142 7.067 4.010 131.849 0 U -9.050e+02 0.00e+00 - 0 1197 835 1198 0 143 7.068 2.618 131.891 0 U -2.508e+03 0.00e+00 - 0 1197 1032 1198 0 144 7.068 2.694 131.891 0 U -3.382e+03 0.00e+00 - 0 1197 993 1198 0 145 7.066 0.455 131.891 0 U -7.429e+02 0.00e+00 - 0 0 0 0 0 146 7.068 1.640 131.891 0 U -6.135e+02 0.00e+00 - 0 1197 903 1198 0 147 7.070 1.877 131.893 0 U -7.356e+02 0.00e+00 - 0 1197 1026 1198 0 148 7.065 2.175 131.890 0 U -6.879e+02 0.00e+00 - 0 0 0 0 0 149 7.067 2.041 131.890 0 U -6.438e+02 0.00e+00 - 0 0 0 0 0 150 6.868 0.816 118.796 0 U -9.248e+02 0.00e+00 - 0 1199 1145 1200 0 151 6.868 2.202 118.882 0 U -2.617e+03 0.00e+00 - 0 1199 1161 1200 0 152 6.870 2.618 118.966 0 U -1.403e+03 0.00e+00 - 0 1199 1032 1200 0 153 6.868 3.998 118.882 0 U -9.690e+02 0.00e+00 - 0 1199 835 1200 0 154 6.860 7.022 118.450 0 U -4.883e+04 0.00e+00 - 0 1231 1229 1232 0 155 6.858 4.213 118.396 0 U -1.027e+03 0.00e+00 - 0 1231 867 1232 0 156 6.857 2.383 118.450 0 U -2.825e+03 0.00e+00 - 0 1231 891 1232 0 157 6.857 2.789 118.264 0 U -1.136e+03 0.00e+00 - 0 1231 1025 1232 0 158 6.857 0.642 118.450 0 U -9.227e+02 0.00e+00 - 0 1231 1371 1232 0 159 6.856 1.342 118.450 0 U -1.096e+03 0.00e+00 - 0 1231 1353 1232 0 160 7.027 1.250 132.618 0 U -2.392e+03 0.00e+00 - 0 1229 1354 1230 0 161 7.035 1.812 132.603 0 U -9.294e+02 0.00e+00 - 0 1229 1237 1230 0 162 7.026 2.043 132.603 0 U -9.723e+02 0.00e+00 - 0 1229 889 1230 0 163 7.028 2.248 132.576 0 U -2.181e+03 0.00e+00 - 0 1229 1336 1230 0 164 7.029 4.218 132.593 0 U -9.298e+02 0.00e+00 - 0 1229 867 1230 0 165 7.025 4.061 132.569 0 U -3.118e+03 0.00e+00 - 0 1229 828 1230 0 166 7.025 3.298 132.592 0 U -7.611e+03 0.00e+00 - 0 1229 1228 1230 0 167 7.025 3.378 132.592 0 U -7.695e+03 0.00e+00 - 0 1229 999 1230 0 168 7.025 3.181 132.592 0 U -1.633e+03 0.00e+00 - 0 1229 1251 1230 0 169 7.025 2.781 132.592 0 U -8.660e+02 0.00e+00 - 0 0 0 0 0 170 7.018 3.628 132.518 0 U -4.670e+02 0.00e+00 - 0 1229 838 1230 0 171 7.028 8.512 132.590 0 U -6.051e+02 0.00e+00 - 0 1229 173 1230 0 172 7.079 3.239 133.095 0 U -9.469e+03 0.00e+00 - 0 1077 990 1078 0 173 7.077 3.151 133.106 0 U -1.096e+04 0.00e+00 - 0 1077 1023 1078 0 174 7.074 1.736 133.210 0 U -9.007e+02 0.00e+00 - 0 1077 1099 1078 0 175 7.079 2.111 133.085 0 U -8.017e+02 0.00e+00 - 0 0 0 0 0 176 7.879 1.294 138.465 0 U 6.106e+02 0.00e+00 - 0 1666 1085 1667 0 177 7.877 1.483 138.438 0 U 4.606e+02 0.00e+00 - 0 1666 1084 1667 0 178 7.879 7.067 138.465 0 U 1.036e+03 0.00e+00 - 0 0 0 0 0 179 6.958 2.652 119.929 0 U -6.150e+02 0.00e+00 - 0 0 0 0 0 180 6.958 3.934 120.000 0 U -7.928e+02 0.00e+00 - 0 0 0 0 0 181 7.062 3.170 118.851 0 U 3.883e+02 0.00e+00 - 0 0 0 0 0 182 7.057 4.052 118.869 0 U -9.981e+01 0.00e+00 - 0 0 0 0 0 183 7.067 0.936 119.255 0 U -9.071e+02 0.00e+00 - 0 1620 1086 1621 0 184 7.073 1.312 119.314 0 U -8.612e+02 0.00e+00 - 0 1620 1085 1621 0 185 7.066 1.443 119.296 0 U -2.390e+02 0.00e+00 - 0 1620 1084 1621 0 186 6.861 4.652 120.558 0 U -8.089e+02 0.00e+00 - 0 1212 855 1211 0 187 6.857 3.645 120.581 0 U -6.624e+02 0.00e+00 - 0 0 0 0 0 188 6.859 2.225 120.622 0 U -4.696e+02 0.00e+00 - 0 1212 893 1211 0 189 6.861 1.355 120.535 0 U -1.104e+03 0.00e+00 - 0 1212 1353 1211 0 190 6.860 0.783 120.519 0 U -1.755e+03 0.00e+00 - 0 1212 1149 1211 0 191 6.860 0.883 120.519 0 U -2.207e+03 0.00e+00 - 0 0 0 0 0 192 7.158 0.367 114.970 0 U -2.208e+03 0.00e+00 - 0 1205 1165 1206 0 193 7.160 1.017 114.959 0 U -5.651e+03 0.00e+00 - 0 0 0 0 0 194 7.160 0.956 114.959 0 U -5.254e+03 0.00e+00 - 0 1205 1397 1206 0 195 7.161 1.820 115.079 0 U -7.505e+02 0.00e+00 - 0 1205 1017 1206 0 196 7.163 2.342 114.970 0 U -5.427e+02 0.00e+00 - 0 1205 1053 1206 0 197 7.170 3.631 114.915 0 U -5.803e+02 0.00e+00 - 0 1205 853 1206 0 198 7.580 7.160 120.488 0 U -5.945e+02 0.00e+00 - 0 1210 1205 1209 0 199 7.585 1.077 120.599 0 U -2.442e+03 0.00e+00 - 0 1210 1223 1209 0 200 7.583 1.262 120.534 0 U -2.055e+03 0.00e+00 - 0 1210 1354 1209 0 201 6.830 0.350 122.944 0 U -8.826e+02 0.00e+00 - 0 1207 1165 1208 0 202 6.833 0.792 122.931 0 U -3.231e+03 0.00e+00 - 0 1207 1149 1208 0 203 6.833 0.873 122.931 0 U -2.348e+03 0.00e+00 - 0 1207 1430 1208 0 204 6.833 1.695 122.938 0 U -8.150e+02 0.00e+00 - 0 0 0 0 0 205 6.833 1.779 122.938 0 U -8.740e+02 0.00e+00 - 0 1207 1150 1208 0 206 7.263 0.785 131.210 0 U -1.079e+03 0.00e+00 - 0 0 0 0 0 ; loop_ _Spectral_dim.ID _Spectral_dim.Axis_code _Spectral_dim.Spectrometer_frequency _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Under_sampling_type _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Value_first_point _Spectral_dim.Absolute_peak_positions _Spectral_dim.Acquisition _Spectral_dim.Center_frequency_offset _Spectral_dim.Encoding_code _Spectral_dim.Encoded_reduced_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 . . H 1 H-aromatic . folded 13 ppm . . . 4.76 . . 30970 3 2 . . H 1 H . folded 13 ppm . . . 4.76 . . 30970 3 3 . . C 13 C-ar . aliased 40 ppm . . . 125 . . 30970 3 stop_ save_