data_27477 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 27477 _Entry.Title ; The complete 1H, 13C, 15N chemical shift assignment of the Itch HECT C-lobe ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2018-05-10 _Entry.Accession_date 2018-05-10 _Entry.Last_release_date 2018-05-14 _Entry.Original_release_date 2018-05-14 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.0.16 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _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 Beasley Steven . A. . . 27477 2 Bardhi Roela . . . . 27477 3 Spratt Donald . E. . . 27477 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'Spratt Lab, Clark University' . 27477 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 27477 spectral_peak_list 9 27477 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 571 27477 '15N chemical shifts' 130 27477 '1H chemical shifts' 869 27477 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 . . 2019-04-25 2018-05-10 update BMRB 'update entry citation' 27477 1 . . 2018-10-03 2018-05-10 original author 'original release' 27477 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 27477 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 30229450 _Citation.Full_citation . _Citation.Title ; 1H, 13C, and 15N resonance assignments of the C-terminal lobe of the human HECT E3 ubiquitin ligase ITCH ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Biomol. NMR Assignments' _Citation.Journal_name_full . _Citation.Journal_volume 13 _Citation.Journal_issue 1 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 15 _Citation.Page_last 20 _Citation.Year 2019 _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 Steven Beasley . A. . . 27477 1 2 Roela Bardhi . . . . 27477 1 3 Donald Spratt . E. . . 27477 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'E3 ligase' 27477 1 HECT 27477 1 ITCH 27477 1 'NMR resonance assignment' 27477 1 ubiquitylaion 27477 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 27477 _Assembly.ID 1 _Assembly.Name 'ITCH C-lobe' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass 14402 _Assembly.Enzyme_commission_number EC:2.3.2.26 _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 'ITCH C-lobe' 1 $ITCH_C-lobe A . yes native no no . 'catalytic unit' 'free catalytic thiol is in a reduced state' 27477 1 stop_ loop_ _Assembly_db_link.Author_supplied _Assembly_db_link.Database_code _Assembly_db_link.Accession_code _Assembly_db_link.Entry_mol_code _Assembly_db_link.Entry_mol_name _Assembly_db_link.Entry_experimental_method _Assembly_db_link.Entry_structure_resolution _Assembly_db_link.Entry_relation_type _Assembly_db_link.Entry_details _Assembly_db_link.Entry_ID _Assembly_db_link.Assembly_ID yes PDB 3TUG . . X-ray 2.27 'full HECT' 'flexible residues and other atoms not found in the PDB file' 27477 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID ubiquitylation 27477 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_ITCH_C-lobe _Entity.Sf_category entity _Entity.Sf_framecode ITCH_C-lobe _Entity.Entry_ID 27477 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name ITCH_C-lobe _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; GSGMQEIDLNDWQRHAIYRH YARTSKQIMWFWQFVKEIDN EKRMRLLQFVTGTSRLPVGG FADLMGSNGPQKFSIEKVGK ENWLPRSHTCFNRLDLPPYK SYEQLKEKLLFAIEETEGFG QE ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details ; The first 2 residues are a cloning artifact after affinity tag cleavage; G784-E903 is the remainder based on Uniprot Q96J02. ; _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 122 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment 'ITCH C-lobe' _Entity.Mutation 'C835S, C855S' _Entity.EC_number EC:2.3.2.26 _Entity.Calc_isoelectric_point . _Entity.Formula_weight 14402.39 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 yes UNP Q96J02 . ITCH . . . . . . . . . . . . . . 27477 1 stop_ loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'E3 ligase, ubiquitylation' 27477 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 782 GLY . 27477 1 2 783 SER . 27477 1 3 784 GLY . 27477 1 4 785 MET . 27477 1 5 786 GLN . 27477 1 6 787 GLU . 27477 1 7 788 ILE . 27477 1 8 789 ASP . 27477 1 9 790 LEU . 27477 1 10 791 ASN . 27477 1 11 792 ASP . 27477 1 12 793 TRP . 27477 1 13 794 GLN . 27477 1 14 795 ARG . 27477 1 15 796 HIS . 27477 1 16 797 ALA . 27477 1 17 798 ILE . 27477 1 18 799 TYR . 27477 1 19 800 ARG . 27477 1 20 801 HIS . 27477 1 21 802 TYR . 27477 1 22 803 ALA . 27477 1 23 804 ARG . 27477 1 24 805 THR . 27477 1 25 806 SER . 27477 1 26 807 LYS . 27477 1 27 808 GLN . 27477 1 28 809 ILE . 27477 1 29 810 MET . 27477 1 30 811 TRP . 27477 1 31 812 PHE . 27477 1 32 813 TRP . 27477 1 33 814 GLN . 27477 1 34 815 PHE . 27477 1 35 816 VAL . 27477 1 36 817 LYS . 27477 1 37 818 GLU . 27477 1 38 819 ILE . 27477 1 39 820 ASP . 27477 1 40 821 ASN . 27477 1 41 822 GLU . 27477 1 42 823 LYS . 27477 1 43 824 ARG . 27477 1 44 825 MET . 27477 1 45 826 ARG . 27477 1 46 827 LEU . 27477 1 47 828 LEU . 27477 1 48 829 GLN . 27477 1 49 830 PHE . 27477 1 50 831 VAL . 27477 1 51 832 THR . 27477 1 52 833 GLY . 27477 1 53 834 THR . 27477 1 54 835 SER . 27477 1 55 836 ARG . 27477 1 56 837 LEU . 27477 1 57 838 PRO . 27477 1 58 839 VAL . 27477 1 59 840 GLY . 27477 1 60 841 GLY . 27477 1 61 842 PHE . 27477 1 62 843 ALA . 27477 1 63 844 ASP . 27477 1 64 845 LEU . 27477 1 65 846 MET . 27477 1 66 847 GLY . 27477 1 67 848 SER . 27477 1 68 849 ASN . 27477 1 69 850 GLY . 27477 1 70 851 PRO . 27477 1 71 852 GLN . 27477 1 72 853 LYS . 27477 1 73 854 PHE . 27477 1 74 855 SER . 27477 1 75 856 ILE . 27477 1 76 857 GLU . 27477 1 77 858 LYS . 27477 1 78 859 VAL . 27477 1 79 860 GLY . 27477 1 80 861 LYS . 27477 1 81 862 GLU . 27477 1 82 863 ASN . 27477 1 83 864 TRP . 27477 1 84 865 LEU . 27477 1 85 866 PRO . 27477 1 86 867 ARG . 27477 1 87 868 SER . 27477 1 88 869 HIS . 27477 1 89 870 THR . 27477 1 90 871 CYS . 27477 1 91 872 PHE . 27477 1 92 873 ASN . 27477 1 93 874 ARG . 27477 1 94 875 LEU . 27477 1 95 876 ASP . 27477 1 96 877 LEU . 27477 1 97 878 PRO . 27477 1 98 879 PRO . 27477 1 99 880 TYR . 27477 1 100 881 LYS . 27477 1 101 882 SER . 27477 1 102 883 TYR . 27477 1 103 884 GLU . 27477 1 104 885 GLN . 27477 1 105 886 LEU . 27477 1 106 887 LYS . 27477 1 107 888 GLU . 27477 1 108 889 LYS . 27477 1 109 890 LEU . 27477 1 110 891 LEU . 27477 1 111 892 PHE . 27477 1 112 893 ALA . 27477 1 113 894 ILE . 27477 1 114 895 GLU . 27477 1 115 896 GLU . 27477 1 116 897 THR . 27477 1 117 898 GLU . 27477 1 118 899 GLY . 27477 1 119 900 PHE . 27477 1 120 901 GLY . 27477 1 121 902 GLN . 27477 1 122 903 GLU . 27477 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 27477 1 . SER 2 2 27477 1 . GLY 3 3 27477 1 . MET 4 4 27477 1 . GLN 5 5 27477 1 . GLU 6 6 27477 1 . ILE 7 7 27477 1 . ASP 8 8 27477 1 . LEU 9 9 27477 1 . ASN 10 10 27477 1 . ASP 11 11 27477 1 . TRP 12 12 27477 1 . GLN 13 13 27477 1 . ARG 14 14 27477 1 . HIS 15 15 27477 1 . ALA 16 16 27477 1 . ILE 17 17 27477 1 . TYR 18 18 27477 1 . ARG 19 19 27477 1 . HIS 20 20 27477 1 . TYR 21 21 27477 1 . ALA 22 22 27477 1 . ARG 23 23 27477 1 . THR 24 24 27477 1 . SER 25 25 27477 1 . LYS 26 26 27477 1 . GLN 27 27 27477 1 . ILE 28 28 27477 1 . MET 29 29 27477 1 . TRP 30 30 27477 1 . PHE 31 31 27477 1 . TRP 32 32 27477 1 . GLN 33 33 27477 1 . PHE 34 34 27477 1 . VAL 35 35 27477 1 . LYS 36 36 27477 1 . GLU 37 37 27477 1 . ILE 38 38 27477 1 . ASP 39 39 27477 1 . ASN 40 40 27477 1 . GLU 41 41 27477 1 . LYS 42 42 27477 1 . ARG 43 43 27477 1 . MET 44 44 27477 1 . ARG 45 45 27477 1 . LEU 46 46 27477 1 . LEU 47 47 27477 1 . GLN 48 48 27477 1 . PHE 49 49 27477 1 . VAL 50 50 27477 1 . THR 51 51 27477 1 . GLY 52 52 27477 1 . THR 53 53 27477 1 . SER 54 54 27477 1 . ARG 55 55 27477 1 . LEU 56 56 27477 1 . PRO 57 57 27477 1 . VAL 58 58 27477 1 . GLY 59 59 27477 1 . GLY 60 60 27477 1 . PHE 61 61 27477 1 . ALA 62 62 27477 1 . ASP 63 63 27477 1 . LEU 64 64 27477 1 . MET 65 65 27477 1 . GLY 66 66 27477 1 . SER 67 67 27477 1 . ASN 68 68 27477 1 . GLY 69 69 27477 1 . PRO 70 70 27477 1 . GLN 71 71 27477 1 . LYS 72 72 27477 1 . PHE 73 73 27477 1 . SER 74 74 27477 1 . ILE 75 75 27477 1 . GLU 76 76 27477 1 . LYS 77 77 27477 1 . VAL 78 78 27477 1 . GLY 79 79 27477 1 . LYS 80 80 27477 1 . GLU 81 81 27477 1 . ASN 82 82 27477 1 . TRP 83 83 27477 1 . LEU 84 84 27477 1 . PRO 85 85 27477 1 . ARG 86 86 27477 1 . SER 87 87 27477 1 . HIS 88 88 27477 1 . THR 89 89 27477 1 . CYS 90 90 27477 1 . PHE 91 91 27477 1 . ASN 92 92 27477 1 . ARG 93 93 27477 1 . LEU 94 94 27477 1 . ASP 95 95 27477 1 . LEU 96 96 27477 1 . PRO 97 97 27477 1 . PRO 98 98 27477 1 . TYR 99 99 27477 1 . LYS 100 100 27477 1 . SER 101 101 27477 1 . TYR 102 102 27477 1 . GLU 103 103 27477 1 . GLN 104 104 27477 1 . LEU 105 105 27477 1 . LYS 106 106 27477 1 . GLU 107 107 27477 1 . LYS 108 108 27477 1 . LEU 109 109 27477 1 . LEU 110 110 27477 1 . PHE 111 111 27477 1 . ALA 112 112 27477 1 . ILE 113 113 27477 1 . GLU 114 114 27477 1 . GLU 115 115 27477 1 . THR 116 116 27477 1 . GLU 117 117 27477 1 . GLY 118 118 27477 1 . PHE 119 119 27477 1 . GLY 120 120 27477 1 . GLN 121 121 27477 1 . GLU 122 122 27477 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 27477 _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 $ITCH_C-lobe . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . itch . 27477 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 27477 _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 $ITCH_C-lobe . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli BL21(DE3) . . . . . 'pUC derivative' . . 'N-terminal 6xHIS' 27477 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 27477 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'ITCH C-lobe' '[U-100% 13C; U-100% 15N]' . . 1 $ITCH_C-lobe . . 1.75 1.0 2.5 mM . . . . 27477 1 2 MES 'natural abundance' . . . . . . 20 . . mM . . . . 27477 1 3 'sodium chloride' 'natural abundance' . . . . . . 120 . . mM . . . . 27477 1 4 EDTA 'natural abundance' . . . . . . 1 . . mM . . . . 27477 1 5 TCEP 'natural abundance' . . . . . . 2 . . mM . . . . 27477 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 27477 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '100% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'ITCH C-lobe' '[U-100% 13C; U-100% 15N]' . . 1 $ITCH_C-lobe . . 1.75 1.0 2.5 mM . . . . 27477 2 2 MES 'natural abundance' . . . . . . 20 . . mM . . . . 27477 2 3 'sodium chloride' 'natural abundance' . . . . . . 120 . . mM . . . . 27477 2 4 EDTA 'natural abundance' . . . . . . 1 . . mM . . . . 27477 2 5 TCEP 'natural abundance' . . . . . . 2 . . mM . . . . 27477 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 27477 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 143 . mM 27477 1 pH 6.0 . pH 27477 1 pressure 1 . atm 27477 1 temperature 273 . K 27477 1 stop_ save_ ############################ # Computer software used # ############################ save_NMRView _Software.Sf_category software _Software.Sf_framecode NMRView _Software.Entry_ID 27477 _Software.ID 1 _Software.Type . _Software.Name NMRView _Software.Version 9.1.0-b63 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 27477 1 'Johnson, One Moon Scientific' . . 27477 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 27477 1 'data analysis' 27477 1 'peak picking' 27477 1 processing 27477 1 refinement 27477 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 27477 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details '5mM PFG triple-resonance probe' _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _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 27477 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Varian INOVA . 600 '5mM PFG triple-resonance probe' . . 27477 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 27477 _Experiment_list.ID 1 _Experiment_list.Details 'sample_1 is in 10% D2O, sample_2 is in 100% D2O' loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27477 1 2 '3D C(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27477 1 3 '2D 1H-13C HSQC aliphatic' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27477 1 4 '2D 1H-13C HSQC aromatic' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27477 1 5 '3D 1H-13C NOESY aliphatic' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27477 1 6 '3D 1H-13C NOESY aromatic' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27477 1 7 '3D HCCH-TOCSY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27477 1 8 '3D H(CCO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27477 1 9 '3D HNCA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27477 1 10 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27477 1 11 '3D HN(CO)CA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27477 1 12 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27477 1 13 '3D HN(CA)CO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27477 1 14 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27477 1 15 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27477 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 27477 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.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 internal indirect 0.251449530 . . . . . 27477 1 H 1 DSS 'methyl protons' . . . . ppm 0 internal direct 1 . . . . . 27477 1 N 15 DSS 'methyl protons' . . . . ppm 0 internal indirect 0.101329118 . . . . . 27477 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 27477 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '3D CBCA(CO)NH' . . . 27477 1 2 '3D C(CO)NH' . . . 27477 1 3 '2D 1H-13C HSQC aliphatic' . . . 27477 1 4 '2D 1H-13C HSQC aromatic' . . . 27477 1 5 '3D 1H-13C NOESY aliphatic' . . . 27477 1 6 '3D 1H-13C NOESY aromatic' . . . 27477 1 7 '3D HCCH-TOCSY' . . . 27477 1 8 '3D H(CCO)NH' . . . 27477 1 9 '3D HNCA' . . . 27477 1 10 '3D HNCACB' . . . 27477 1 11 '3D HN(CO)CA' . . . 27477 1 12 '3D HNCO' . . . 27477 1 13 '3D HN(CA)CO' . . . 27477 1 14 '2D 1H-15N HSQC' . . . 27477 1 15 '3D 1H-15N NOESY' . . . 27477 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $NMRView . . 27477 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.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 2 2 SER HA H 1 4.5540 0.0000 . 1 . . . . . 783 SER HA . 27477 1 2 . 1 1 2 2 SER HB2 H 1 3.9290 0.0000 . 2 . . . . . 783 SER HB2 . 27477 1 3 . 1 1 2 2 SER HB3 H 1 3.9290 0.0000 . 2 . . . . . 783 SER HB3 . 27477 1 4 . 1 1 2 2 SER C C 13 174.9533 0.0000 . 1 . . 20088 . . 783 SER C . 27477 1 5 . 1 1 2 2 SER CA C 13 58.4647 0.0000 . 1 . . 18222 . . 783 SER CA . 27477 1 6 . 1 1 2 2 SER CB C 13 63.9626 0.0000 . 1 . . 18222 . . 783 SER CB . 27477 1 7 . 1 1 3 3 GLY H H 1 8.6140 0.0000 . 1 . . 20868 . . 784 GLY H . 27477 1 8 . 1 1 3 3 GLY HA2 H 1 3.9880 0.0000 . 2 . . . . . 784 GLY HA2 . 27477 1 9 . 1 1 3 3 GLY HA3 H 1 3.9880 0.0000 . 2 . . . . . 784 GLY HA3 . 27477 1 10 . 1 1 3 3 GLY C C 13 173.9958 0.0000 . 1 . . 20388 . . 784 GLY C . 27477 1 11 . 1 1 3 3 GLY CA C 13 45.3601 0.0000 . 1 . . 18018 . . 784 GLY CA . 27477 1 12 . 1 1 3 3 GLY N N 15 111.0742 0.0000 . 1 . . 20869 . . 784 GLY N . 27477 1 13 . 1 1 4 4 MET H H 1 8.2376 0.0000 . 1 . . 17963 . . 785 MET H . 27477 1 14 . 1 1 4 4 MET HA H 1 4.4940 0.0000 . 1 . . . . . 785 MET HA . 27477 1 15 . 1 1 4 4 MET HB2 H 1 2.0200 0.0000 . 2 . . . . . 785 MET HB2 . 27477 1 16 . 1 1 4 4 MET HB3 H 1 2.0820 0.0000 . 2 . . . . . 785 MET HB3 . 27477 1 17 . 1 1 4 4 MET HG2 H 1 2.5730 0.0000 . 2 . . . . . 785 MET HG2 . 27477 1 18 . 1 1 4 4 MET HG3 H 1 2.5730 0.0000 . 2 . . . . . 785 MET HG3 . 27477 1 19 . 1 1 4 4 MET HE1 H 1 2.1144 0.0000 . 1 . . . . . 785 MET HE1 . 27477 1 20 . 1 1 4 4 MET HE2 H 1 2.1144 0.0000 . 1 . . . . . 785 MET HE1 . 27477 1 21 . 1 1 4 4 MET HE3 H 1 2.1144 0.0000 . 1 . . . . . 785 MET HE1 . 27477 1 22 . 1 1 4 4 MET C C 13 175.8827 0.0000 . 1 . . 20226 . . 785 MET C . 27477 1 23 . 1 1 4 4 MET CA C 13 55.4796 0.0000 . 1 . . 19554 . . 785 MET CA . 27477 1 24 . 1 1 4 4 MET CB C 13 33.2375 0.0000 . 1 . . 18387 . . 785 MET CB . 27477 1 25 . 1 1 4 4 MET CG C 13 31.9290 0.0000 . 1 . . . . . 785 MET CG . 27477 1 26 . 1 1 4 4 MET CE C 13 17.0801 0.0000 . 1 . . . . . 785 MET CE . 27477 1 27 . 1 1 4 4 MET N N 15 119.9809 0.0000 . 1 . . 17965 . . 785 MET N . 27477 1 28 . 1 1 5 5 GLN H H 1 8.4253 0.0000 . 1 . . 20752 . . 786 GLN H . 27477 1 29 . 1 1 5 5 GLN HA H 1 4.3150 0.0000 . 1 . . . . . 786 GLN HA . 27477 1 30 . 1 1 5 5 GLN HB2 H 1 1.2930 0.0000 . 2 . . . . . 786 GLN HB2 . 27477 1 31 . 1 1 5 5 GLN HB3 H 1 1.2930 0.0000 . 2 . . . . . 786 GLN HB3 . 27477 1 32 . 1 1 5 5 GLN HG2 H 1 2.3520 0.0000 . 2 . . . . . 786 GLN HG2 . 27477 1 33 . 1 1 5 5 GLN HG3 H 1 2.3520 0.0000 . 2 . . . . . 786 GLN HG3 . 27477 1 34 . 1 1 5 5 GLN HE21 H 1 7.5270 0.0000 . 2 . . . . . 786 GLN HE21 . 27477 1 35 . 1 1 5 5 GLN HE22 H 1 6.9520 0.0000 . 2 . . . . . 786 GLN HE22 . 27477 1 36 . 1 1 5 5 GLN C C 13 175.3180 0.0000 . 1 . . . . . 786 GLN C . 27477 1 37 . 1 1 5 5 GLN CA C 13 55.7826 0.0000 . 1 . . 17304 . . 786 GLN CA . 27477 1 38 . 1 1 5 5 GLN CB C 13 29.8149 0.0000 . 1 . . 18339 . . 786 GLN CB . 27477 1 39 . 1 1 5 5 GLN CG C 13 33.9410 0.0000 . 1 . . . . . 786 GLN CG . 27477 1 40 . 1 1 5 5 GLN CD C 13 180.4850 0.0000 . 1 . . . . . 786 GLN CD . 27477 1 41 . 1 1 5 5 GLN N N 15 122.2459 0.0000 . 1 . . 20753 . . 786 GLN N . 27477 1 42 . 1 1 5 5 GLN NE2 N 15 112.7340 0.0000 . 1 . . . . . 786 GLN NE2 . 27477 1 43 . 1 1 6 6 GLU H H 1 8.3822 0.0000 . 1 . . 20760 . . 787 GLU H . 27477 1 44 . 1 1 6 6 GLU HA H 1 4.3180 0.0000 . 1 . . . . . 787 GLU HA . 27477 1 45 . 1 1 6 6 GLU HB2 H 1 2.0140 0.0000 . 2 . . . . . 787 GLU HB2 . 27477 1 46 . 1 1 6 6 GLU HB3 H 1 2.0140 0.0000 . 2 . . . . . 787 GLU HB3 . 27477 1 47 . 1 1 6 6 GLU HG2 H 1 2.2700 0.0000 . 2 . . . . . 787 GLU HG2 . 27477 1 48 . 1 1 6 6 GLU HG3 H 1 2.2700 0.0000 . 2 . . . . . 787 GLU HG3 . 27477 1 49 . 1 1 6 6 GLU C C 13 176.2680 0.0000 . 1 . . . . . 787 GLU C . 27477 1 50 . 1 1 6 6 GLU CA C 13 56.1944 0.0000 . 1 . . 17889 . . 787 GLU CA . 27477 1 51 . 1 1 6 6 GLU CB C 13 30.3750 0.0000 . 1 . . . . . 787 GLU CB . 27477 1 52 . 1 1 6 6 GLU CG C 13 36.2270 0.0000 . 1 . . . . . 787 GLU CG . 27477 1 53 . 1 1 6 6 GLU N N 15 122.9448 0.0000 . 1 . . 20761 . . 787 GLU N . 27477 1 54 . 1 1 7 7 ILE H H 1 8.4033 0.0000 . 1 . . 18674 . . 788 ILE H . 27477 1 55 . 1 1 7 7 ILE HA H 1 3.9520 0.0000 . 1 . . . . . 788 ILE HA . 27477 1 56 . 1 1 7 7 ILE HB H 1 1.8960 0.0000 . 1 . . . . . 788 ILE HB . 27477 1 57 . 1 1 7 7 ILE HG12 H 1 1.6640 0.0000 . 2 . . . . . 788 ILE HG12 . 27477 1 58 . 1 1 7 7 ILE HG13 H 1 1.1110 0.0000 . 2 . . . . . 788 ILE HG13 . 27477 1 59 . 1 1 7 7 ILE HG21 H 1 1.0555 0.0000 . 1 . . . . . 788 ILE HG21 . 27477 1 60 . 1 1 7 7 ILE HG22 H 1 1.0555 0.0000 . 1 . . . . . 788 ILE HG21 . 27477 1 61 . 1 1 7 7 ILE HG23 H 1 1.0555 0.0000 . 1 . . . . . 788 ILE HG21 . 27477 1 62 . 1 1 7 7 ILE HD11 H 1 0.7980 0.0000 . 1 . . . . . 788 ILE HD11 . 27477 1 63 . 1 1 7 7 ILE HD12 H 1 0.7980 0.0000 . 1 . . . . . 788 ILE HD11 . 27477 1 64 . 1 1 7 7 ILE HD13 H 1 0.7980 0.0000 . 1 . . . . . 788 ILE HD11 . 27477 1 65 . 1 1 7 7 ILE C C 13 175.1859 0.0000 . 1 . . 20151 . . 788 ILE C . 27477 1 66 . 1 1 7 7 ILE CA C 13 61.7150 0.0000 . 1 . . 19482 . . 788 ILE CA . 27477 1 67 . 1 1 7 7 ILE CB C 13 38.7795 0.0000 . 1 . . 17187 . . 788 ILE CB . 27477 1 68 . 1 1 7 7 ILE CG1 C 13 28.3050 0.0000 . 1 . . . . . 788 ILE CG1 . 27477 1 69 . 1 1 7 7 ILE CG2 C 13 18.5570 0.0000 . 1 . . . . . 788 ILE CG2 . 27477 1 70 . 1 1 7 7 ILE CD1 C 13 13.4340 0.0000 . 1 . . . . . 788 ILE CD1 . 27477 1 71 . 1 1 7 7 ILE N N 15 124.2508 0.0000 . 1 . . 18676 . . 788 ILE N . 27477 1 72 . 1 1 8 8 ASP H H 1 9.2132 0.0000 . 1 . . 20423 . . 789 ASP H . 27477 1 73 . 1 1 8 8 ASP HA H 1 4.8430 0.0000 . 1 . . . . . 789 ASP HA . 27477 1 74 . 1 1 8 8 ASP HB2 H 1 3.2390 0.0000 . 2 . . . . . 789 ASP HB2 . 27477 1 75 . 1 1 8 8 ASP HB3 H 1 2.7750 0.0000 . 2 . . . . . 789 ASP HB3 . 27477 1 76 . 1 1 8 8 ASP C C 13 176.3657 0.0000 . 1 . . 20424 . . 789 ASP C . 27477 1 77 . 1 1 8 8 ASP CA C 13 53.3421 0.0000 . 1 . . 18975 . . 789 ASP CA . 27477 1 78 . 1 1 8 8 ASP CB C 13 41.7941 0.0000 . 1 . . 18267 . . 789 ASP CB . 27477 1 79 . 1 1 8 8 ASP N N 15 129.0979 0.0000 . 1 . . 20425 . . 789 ASP N . 27477 1 80 . 1 1 9 9 LEU H H 1 8.7617 0.0000 . 1 . . 18974 . . 790 LEU H . 27477 1 81 . 1 1 9 9 LEU HA H 1 4.2010 0.0000 . 1 . . . . . 790 LEU HA . 27477 1 82 . 1 1 9 9 LEU HB2 H 1 1.8270 0.0000 . 2 . . . . . 790 LEU HB2 . 27477 1 83 . 1 1 9 9 LEU HB3 H 1 1.5720 0.0000 . 2 . . . . . 790 LEU HB3 . 27477 1 84 . 1 1 9 9 LEU HG H 1 1.9050 0.0000 . 1 . . . . . 790 LEU HG . 27477 1 85 . 1 1 9 9 LEU HD11 H 1 0.9830 0.0000 . 2 . . . . . 790 LEU HD11 . 27477 1 86 . 1 1 9 9 LEU HD12 H 1 0.9830 0.0000 . 2 . . . . . 790 LEU HD11 . 27477 1 87 . 1 1 9 9 LEU HD13 H 1 0.9830 0.0000 . 2 . . . . . 790 LEU HD11 . 27477 1 88 . 1 1 9 9 LEU HD21 H 1 0.9560 0.0000 . 2 . . . . . 790 LEU HD21 . 27477 1 89 . 1 1 9 9 LEU HD22 H 1 0.9560 0.0000 . 2 . . . . . 790 LEU HD21 . 27477 1 90 . 1 1 9 9 LEU HD23 H 1 0.9560 0.0000 . 2 . . . . . 790 LEU HD21 . 27477 1 91 . 1 1 9 9 LEU C C 13 179.0722 0.0000 . 1 . . 20133 . . 790 LEU C . 27477 1 92 . 1 1 9 9 LEU CA C 13 58.0258 0.0000 . 1 . . 17814 . . 790 LEU CA . 27477 1 93 . 1 1 9 9 LEU CB C 13 41.8091 0.0000 . 1 . . 18276 . . 790 LEU CB . 27477 1 94 . 1 1 9 9 LEU CG C 13 27.8650 0.0000 . 1 . . . . . 790 LEU CG . 27477 1 95 . 1 1 9 9 LEU CD1 C 13 23.6410 0.0000 . 2 . . . . . 790 LEU CD1 . 27477 1 96 . 1 1 9 9 LEU CD2 C 13 24.3820 0.0000 . 2 . . . . . 790 LEU CD2 . 27477 1 97 . 1 1 9 9 LEU N N 15 126.8743 0.0000 . 1 . . 18976 . . 790 LEU N . 27477 1 98 . 1 1 10 10 ASN H H 1 8.3492 0.0000 . 1 . . 20806 . . 791 ASN H . 27477 1 99 . 1 1 10 10 ASN HA H 1 4.3210 0.0000 . 1 . . . . . 791 ASN HA . 27477 1 100 . 1 1 10 10 ASN HB2 H 1 3.0380 0.0000 . 2 . . . . . 791 ASN HB2 . 27477 1 101 . 1 1 10 10 ASN HB3 H 1 2.7660 0.0000 . 2 . . . . . 791 ASN HB3 . 27477 1 102 . 1 1 10 10 ASN HD21 H 1 7.9810 0.0000 . 2 . . . . . 791 ASN HD21 . 27477 1 103 . 1 1 10 10 ASN HD22 H 1 7.0040 0.0000 . 2 . . . . . 791 ASN HD22 . 27477 1 104 . 1 1 10 10 ASN C C 13 177.3785 0.0000 . 1 . . 20947 . . 791 ASN C . 27477 1 105 . 1 1 10 10 ASN CA C 13 56.3761 0.0000 . 1 . . 19314 . . 791 ASN CA . 27477 1 106 . 1 1 10 10 ASN CB C 13 38.0027 0.0000 . 1 . . 18429 . . 791 ASN CB . 27477 1 107 . 1 1 10 10 ASN CG C 13 176.4280 0.0000 . 1 . . . . . 791 ASN CG . 27477 1 108 . 1 1 10 10 ASN N N 15 118.0279 0.0000 . 1 . . 20807 . . 791 ASN N . 27477 1 109 . 1 1 10 10 ASN ND2 N 15 114.8960 0.0000 . 1 . . . . . 791 ASN ND2 . 27477 1 110 . 1 1 11 11 ASP H H 1 7.8654 0.0000 . 1 . . 20778 . . 792 ASP H . 27477 1 111 . 1 1 11 11 ASP HA H 1 4.4840 0.0000 . 1 . . . . . 792 ASP HA . 27477 1 112 . 1 1 11 11 ASP HB2 H 1 3.1930 0.0000 . 2 . . . . . 792 ASP HB2 . 27477 1 113 . 1 1 11 11 ASP HB3 H 1 2.9470 0.0000 . 2 . . . . . 792 ASP HB3 . 27477 1 114 . 1 1 11 11 ASP C C 13 177.3057 0.0000 . 1 . . 20163 . . 792 ASP C . 27477 1 115 . 1 1 11 11 ASP CA C 13 57.3014 0.0000 . 1 . . 17913 . . 792 ASP CA . 27477 1 116 . 1 1 11 11 ASP CB C 13 42.7295 0.0000 . 1 . . 18312 . . 792 ASP CB . 27477 1 117 . 1 1 11 11 ASP N N 15 122.0744 0.0000 . 1 . . 20779 . . 792 ASP N . 27477 1 118 . 1 1 12 12 TRP H H 1 5.4959 0.0000 . 1 . . 17441 . . 793 TRP H . 27477 1 119 . 1 1 12 12 TRP HA H 1 4.1791 0.0000 . 1 . . . . . 793 TRP HA . 27477 1 120 . 1 1 12 12 TRP HB2 H 1 3.1451 0.0000 . 2 . . . . . 793 TRP HB2 . 27477 1 121 . 1 1 12 12 TRP HB3 H 1 2.5910 0.0000 . 2 . . . . . 793 TRP HB3 . 27477 1 122 . 1 1 12 12 TRP HD1 H 1 6.4406 0.0000 . 1 . . . . . 793 TRP HD1 . 27477 1 123 . 1 1 12 12 TRP HE1 H 1 9.9303 0.0000 . 1 . . . . . 793 TRP HE1 . 27477 1 124 . 1 1 12 12 TRP HZ2 H 1 6.9127 0.0000 . 1 . . . . . 793 TRP HZ2 . 27477 1 125 . 1 1 12 12 TRP HZ3 H 1 6.7830 0.0000 . 1 . . . . . 793 TRP HZ3 . 27477 1 126 . 1 1 12 12 TRP HH2 H 1 7.1288 0.0000 . 1 . . . . . 793 TRP HH2 . 27477 1 127 . 1 1 12 12 TRP C C 13 177.4731 0.0000 . 1 . . 21557 . . 793 TRP C . 27477 1 128 . 1 1 12 12 TRP CA C 13 58.1098 0.0000 . 1 . . 19365 . . 793 TRP CA . 27477 1 129 . 1 1 12 12 TRP CB C 13 30.0076 0.0000 . 1 . . 21553 . . 793 TRP CB . 27477 1 130 . 1 1 12 12 TRP CD1 C 13 124.1030 0.0000 . 1 . . . . . 793 TRP CD1 . 27477 1 131 . 1 1 12 12 TRP CZ2 C 13 112.1059 0.0000 . 1 . . . . . 793 TRP CZ2 . 27477 1 132 . 1 1 12 12 TRP CZ3 C 13 120.9123 0.0000 . 1 . . . . . 793 TRP CZ3 . 27477 1 133 . 1 1 12 12 TRP CH2 C 13 123.5752 0.0000 . 1 . . . . . 793 TRP CH2 . 27477 1 134 . 1 1 12 12 TRP N N 15 119.4168 0.0000 . 1 . . 17443 . . 793 TRP N . 27477 1 135 . 1 1 12 12 TRP NE1 N 15 126.1602 0.0000 . 1 . . . . . 793 TRP NE1 . 27477 1 136 . 1 1 13 13 GLN H H 1 7.4335 0.0000 . 1 . . 20882 . . 794 GLN H . 27477 1 137 . 1 1 13 13 GLN HA H 1 3.2210 0.0000 . 1 . . . . . 794 GLN HA . 27477 1 138 . 1 1 13 13 GLN HB2 H 1 1.3070 0.0000 . 2 . . . . . 794 GLN HB2 . 27477 1 139 . 1 1 13 13 GLN HB3 H 1 1.1880 0.0000 . 2 . . . . . 794 GLN HB3 . 27477 1 140 . 1 1 13 13 GLN HG2 H 1 1.1130 0.0000 . 2 . . . . . 794 GLN HG2 . 27477 1 141 . 1 1 13 13 GLN HG3 H 1 0.3060 0.0000 . 2 . . . . . 794 GLN HG3 . 27477 1 142 . 1 1 13 13 GLN HE21 H 1 6.6580 0.0000 . 2 . . . . . 794 GLN HE21 . 27477 1 143 . 1 1 13 13 GLN HE22 H 1 5.8240 0.0000 . 2 . . . . . 794 GLN HE22 . 27477 1 144 . 1 1 13 13 GLN C C 13 179.1701 0.0000 . 1 . . 20658 . . 794 GLN C . 27477 1 145 . 1 1 13 13 GLN CA C 13 58.7114 0.0000 . 1 . . 19329 . . 794 GLN CA . 27477 1 146 . 1 1 13 13 GLN CB C 13 29.0556 0.0000 . 1 . . 18534 . . 794 GLN CB . 27477 1 147 . 1 1 13 13 GLN CG C 13 33.2100 0.0000 . 1 . . . . . 794 GLN CG . 27477 1 148 . 1 1 13 13 GLN CD C 13 179.8520 0.0000 . 1 . . . . . 794 GLN CD . 27477 1 149 . 1 1 13 13 GLN N N 15 113.4463 0.0000 . 1 . . 20883 . . 794 GLN N . 27477 1 150 . 1 1 13 13 GLN NE2 N 15 108.5990 0.0000 . 1 . . . . . 794 GLN NE2 . 27477 1 151 . 1 1 14 14 ARG H H 1 7.8977 0.0000 . 1 . . 19247 . . 795 ARG H . 27477 1 152 . 1 1 14 14 ARG HA H 1 3.9180 0.0000 . 1 . . . . . 795 ARG HA . 27477 1 153 . 1 1 14 14 ARG HB2 H 1 1.7870 0.0000 . 2 . . . . . 795 ARG HB2 . 27477 1 154 . 1 1 14 14 ARG HB3 H 1 1.4910 0.0000 . 2 . . . . . 795 ARG HB3 . 27477 1 155 . 1 1 14 14 ARG HG2 H 1 1.3320 0.0000 . 2 . . . . . 795 ARG HG2 . 27477 1 156 . 1 1 14 14 ARG HG3 H 1 1.1300 0.0000 . 2 . . . . . 795 ARG HG3 . 27477 1 157 . 1 1 14 14 ARG HD2 H 1 3.1310 0.0000 . 2 . . . . . 795 ARG HD2 . 27477 1 158 . 1 1 14 14 ARG HD3 H 1 3.1310 0.0000 . 2 . . . . . 795 ARG HD3 . 27477 1 159 . 1 1 14 14 ARG C C 13 177.3761 0.0000 . 1 . . 20589 . . 795 ARG C . 27477 1 160 . 1 1 14 14 ARG CA C 13 58.3619 0.0000 . 1 . . 19716 . . 795 ARG CA . 27477 1 161 . 1 1 14 14 ARG CB C 13 30.5548 0.0000 . 1 . . 18477 . . 795 ARG CB . 27477 1 162 . 1 1 14 14 ARG CG C 13 27.4420 0.0000 . 1 . . . . . 795 ARG CG . 27477 1 163 . 1 1 14 14 ARG CD C 13 43.5090 0.0000 . 1 . . . . . 795 ARG CD . 27477 1 164 . 1 1 14 14 ARG N N 15 118.0596 0.0000 . 1 . . 19249 . . 795 ARG N . 27477 1 165 . 1 1 15 15 HIS H H 1 7.1680 0.0000 . 1 . . 20890 . . 796 HIS H . 27477 1 166 . 1 1 15 15 HIS HA H 1 4.9050 0.0000 . 1 . . . . . 796 HIS HA . 27477 1 167 . 1 1 15 15 HIS HB2 H 1 3.3200 0.0000 . 2 . . . . . 796 HIS HB2 . 27477 1 168 . 1 1 15 15 HIS HB3 H 1 2.8400 0.0000 . 2 . . . . . 796 HIS HB3 . 27477 1 169 . 1 1 15 15 HIS HD2 H 1 7.5873 0.0000 . 1 . . . . . 796 HIS HD2 . 27477 1 170 . 1 1 15 15 HIS HE1 H 1 7.9810 0.0000 . 1 . . . . . 796 HIS HE1 . 27477 1 171 . 1 1 15 15 HIS C C 13 172.4734 0.0000 . 1 . . 20634 . . 796 HIS C . 27477 1 172 . 1 1 15 15 HIS CA C 13 56.1614 0.0000 . 1 . . 17352 . . 796 HIS CA . 27477 1 173 . 1 1 15 15 HIS CB C 13 30.6058 0.0000 . 1 . . 18726 . . 796 HIS CB . 27477 1 174 . 1 1 15 15 HIS CD2 C 13 121.6659 0.0000 . 1 . . . . . 796 HIS CD2 . 27477 1 175 . 1 1 15 15 HIS CE1 C 13 138.2301 0.0000 . 1 . . . . . 796 HIS CE1 . 27477 1 176 . 1 1 15 15 HIS N N 15 115.2812 0.0000 . 1 . . 20891 . . 796 HIS N . 27477 1 177 . 1 1 16 16 ALA H H 1 6.8590 0.0000 . 1 . . 20834 . . 797 ALA H . 27477 1 178 . 1 1 16 16 ALA HA H 1 5.5020 0.0000 . 1 . . . . . 797 ALA HA . 27477 1 179 . 1 1 16 16 ALA HB1 H 1 1.6690 0.0000 . 1 . . . . . 797 ALA HB1 . 27477 1 180 . 1 1 16 16 ALA HB2 H 1 1.6690 0.0000 . 1 . . . . . 797 ALA HB1 . 27477 1 181 . 1 1 16 16 ALA HB3 H 1 1.6690 0.0000 . 1 . . . . . 797 ALA HB1 . 27477 1 182 . 1 1 16 16 ALA C C 13 176.7222 0.0000 . 1 . . 20181 . . 797 ALA C . 27477 1 183 . 1 1 16 16 ALA CA C 13 51.1660 0.0000 . 1 . . 17922 . . 797 ALA CA . 27477 1 184 . 1 1 16 16 ALA CB C 13 20.7002 0.0000 . 1 . . 18345 . . 797 ALA CB . 27477 1 185 . 1 1 16 16 ALA N N 15 121.5162 0.0000 . 1 . . 20835 . . 797 ALA N . 27477 1 186 . 1 1 17 17 ILE H H 1 8.8833 0.0000 . 1 . . 20734 . . 798 ILE H . 27477 1 187 . 1 1 17 17 ILE HA H 1 4.2240 0.0000 . 1 . . . . . 798 ILE HA . 27477 1 188 . 1 1 17 17 ILE HB H 1 1.8110 0.0000 . 1 . . . . . 798 ILE HB . 27477 1 189 . 1 1 17 17 ILE HG12 H 1 1.3460 0.0000 . 2 . . . . . 798 ILE HG12 . 27477 1 190 . 1 1 17 17 ILE HG13 H 1 1.1540 0.0000 . 2 . . . . . 798 ILE HG13 . 27477 1 191 . 1 1 17 17 ILE HG21 H 1 0.8560 0.0000 . 1 . . . . . 798 ILE HG21 . 27477 1 192 . 1 1 17 17 ILE HG22 H 1 0.8560 0.0000 . 1 . . . . . 798 ILE HG21 . 27477 1 193 . 1 1 17 17 ILE HG23 H 1 0.8560 0.0000 . 1 . . . . . 798 ILE HG21 . 27477 1 194 . 1 1 17 17 ILE HD11 H 1 0.8520 0.0000 . 1 . . . . . 798 ILE HD11 . 27477 1 195 . 1 1 17 17 ILE HD12 H 1 0.8520 0.0000 . 1 . . . . . 798 ILE HD11 . 27477 1 196 . 1 1 17 17 ILE HD13 H 1 0.8520 0.0000 . 1 . . . . . 798 ILE HD11 . 27477 1 197 . 1 1 17 17 ILE C C 13 173.7086 0.0000 . 1 . . 20253 . . 798 ILE C . 27477 1 198 . 1 1 17 17 ILE CA C 13 59.1840 0.0000 . 1 . . 19089 . . 798 ILE CA . 27477 1 199 . 1 1 17 17 ILE CB C 13 40.2275 0.0000 . 1 . . 18366 . . 798 ILE CB . 27477 1 200 . 1 1 17 17 ILE CG1 C 13 26.6190 0.0000 . 1 . . . . . 798 ILE CG1 . 27477 1 201 . 1 1 17 17 ILE CG2 C 13 17.5320 0.0000 . 1 . . . . . 798 ILE CG2 . 27477 1 202 . 1 1 17 17 ILE CD1 C 13 12.8320 0.0000 . 1 . . . . . 798 ILE CD1 . 27477 1 203 . 1 1 17 17 ILE N N 15 120.7281 0.0000 . 1 . . 20735 . . 798 ILE N . 27477 1 204 . 1 1 18 18 TYR H H 1 8.3340 0.0000 . 1 . . 20174 . . 799 TYR H . 27477 1 205 . 1 1 18 18 TYR HA H 1 5.5370 0.0000 . 1 . . . . . 799 TYR HA . 27477 1 206 . 1 1 18 18 TYR HB2 H 1 2.9560 0.0000 . 2 . . . . . 799 TYR HB2 . 27477 1 207 . 1 1 18 18 TYR HB3 H 1 2.7650 0.0000 . 2 . . . . . 799 TYR HB3 . 27477 1 208 . 1 1 18 18 TYR HD1 H 1 7.0441 0.0000 . 3 . . . . . 799 TYR HD1 . 27477 1 209 . 1 1 18 18 TYR HD2 H 1 7.0441 0.0000 . 3 . . . . . 799 TYR HD2 . 27477 1 210 . 1 1 18 18 TYR HE1 H 1 6.7624 0.0000 . 3 . . . . . 799 TYR HE1 . 27477 1 211 . 1 1 18 18 TYR HE2 H 1 6.7624 0.0000 . 3 . . . . . 799 TYR HE2 . 27477 1 212 . 1 1 18 18 TYR C C 13 176.0863 0.0000 . 1 . . 21047 . . 799 TYR C . 27477 1 213 . 1 1 18 18 TYR CA C 13 55.8797 0.0000 . 1 . . 19020 . . 799 TYR CA . 27477 1 214 . 1 1 18 18 TYR CB C 13 41.7376 0.0000 . 1 . . 18309 . . 799 TYR CB . 27477 1 215 . 1 1 18 18 TYR CD1 C 13 132.4776 0.0000 . 3 . . . . . 799 TYR CD1 . 27477 1 216 . 1 1 18 18 TYR CD2 C 13 132.4776 0.0000 . 3 . . . . . 799 TYR CD2 . 27477 1 217 . 1 1 18 18 TYR CE1 C 13 117.9678 0.0000 . 3 . . . . . 799 TYR CE1 . 27477 1 218 . 1 1 18 18 TYR CE2 C 13 117.9678 0.0000 . 3 . . . . . 799 TYR CE2 . 27477 1 219 . 1 1 18 18 TYR N N 15 121.5241 0.0000 . 1 . . 20176 . . 799 TYR N . 27477 1 220 . 1 1 19 19 ARG H H 1 9.1252 0.0000 . 1 . . 20714 . . 800 ARG H . 27477 1 221 . 1 1 19 19 ARG HA H 1 4.6070 0.0000 . 1 . . . . . 800 ARG HA . 27477 1 222 . 1 1 19 19 ARG HB2 H 1 1.5580 0.0000 . 2 . . . . . 800 ARG HB2 . 27477 1 223 . 1 1 19 19 ARG HB3 H 1 1.4410 0.0000 . 2 . . . . . 800 ARG HB3 . 27477 1 224 . 1 1 19 19 ARG HG2 H 1 1.3440 0.0000 . 2 . . . . . 800 ARG HG2 . 27477 1 225 . 1 1 19 19 ARG HG3 H 1 1.1640 0.0000 . 2 . . . . . 800 ARG HG3 . 27477 1 226 . 1 1 19 19 ARG HD2 H 1 3.2240 0.0000 . 2 . . . . . 800 ARG HD2 . 27477 1 227 . 1 1 19 19 ARG HD3 H 1 2.8110 0.0000 . 2 . . . . . 800 ARG HD3 . 27477 1 228 . 1 1 19 19 ARG C C 13 175.1860 0.0000 . 1 . . 20121 . . 800 ARG C . 27477 1 229 . 1 1 19 19 ARG CA C 13 55.1220 0.0000 . 1 . . 18768 . . 800 ARG CA . 27477 1 230 . 1 1 19 19 ARG CB C 13 32.0893 0.0000 . 1 . . 18327 . . 800 ARG CB . 27477 1 231 . 1 1 19 19 ARG CG C 13 26.8690 0.0000 . 1 . . . . . 800 ARG CG . 27477 1 232 . 1 1 19 19 ARG CD C 13 43.5470 0.0000 . 1 . . . . . 800 ARG CD . 27477 1 233 . 1 1 19 19 ARG N N 15 122.9721 0.0000 . 1 . . 20715 . . 800 ARG N . 27477 1 234 . 1 1 20 20 HIS H H 1 9.1739 0.0000 . 1 . . 19148 . . 801 HIS H . 27477 1 235 . 1 1 20 20 HIS HA H 1 4.1833 0.0000 . 1 . . . . . 801 HIS HA . 27477 1 236 . 1 1 20 20 HIS HB2 H 1 3.5356 0.0000 . 2 . . . . . 801 HIS HB2 . 27477 1 237 . 1 1 20 20 HIS HB3 H 1 3.2399 0.0000 . 2 . . . . . 801 HIS HB3 . 27477 1 238 . 1 1 20 20 HIS HD2 H 1 7.1397 0.0000 . 1 . . . . . 801 HIS HD2 . 27477 1 239 . 1 1 20 20 HIS HE1 H 1 8.3313 0.0000 . 1 . . . . . 801 HIS HE1 . 27477 1 240 . 1 1 20 20 HIS C C 13 172.5980 0.0000 . 1 . . . . . 801 HIS C . 27477 1 241 . 1 1 20 20 HIS CA C 13 58.1293 0.0000 . 1 . . 18063 . . 801 HIS CA . 27477 1 242 . 1 1 20 20 HIS CB C 13 27.4615 0.0000 . 1 . . 17664 . . 801 HIS CB . 27477 1 243 . 1 1 20 20 HIS CD2 C 13 119.5919 0.0000 . 1 . . . . . 801 HIS CD2 . 27477 1 244 . 1 1 20 20 HIS CE1 C 13 136.1432 0.0000 . 1 . . . . . 801 HIS CE1 . 27477 1 245 . 1 1 20 20 HIS N N 15 119.0723 0.0000 . 1 . . 19150 . . 801 HIS N . 27477 1 246 . 1 1 21 21 TYR H H 1 7.4489 0.0000 . 1 . . 20880 . . 802 TYR H . 27477 1 247 . 1 1 21 21 TYR HA H 1 4.8030 0.0000 . 1 . . . . . 802 TYR HA . 27477 1 248 . 1 1 21 21 TYR HB2 H 1 3.1260 0.0000 . 2 . . . . . 802 TYR HB2 . 27477 1 249 . 1 1 21 21 TYR HB3 H 1 2.3380 0.0000 . 2 . . . . . 802 TYR HB3 . 27477 1 250 . 1 1 21 21 TYR HD1 H 1 6.7991 0.0000 . 3 . . . . . 802 TYR HD1 . 27477 1 251 . 1 1 21 21 TYR HD2 H 1 6.7991 0.0000 . 3 . . . . . 802 TYR HD2 . 27477 1 252 . 1 1 21 21 TYR HE1 H 1 6.9090 0.0000 . 3 . . . . . 802 TYR HE1 . 27477 1 253 . 1 1 21 21 TYR HE2 H 1 6.9090 0.0000 . 3 . . . . . 802 TYR HE2 . 27477 1 254 . 1 1 21 21 TYR C C 13 173.9117 0.0000 . 1 . . 20358 . . 802 TYR C . 27477 1 255 . 1 1 21 21 TYR CA C 13 56.4874 0.0000 . 1 . . 18831 . . 802 TYR CA . 27477 1 256 . 1 1 21 21 TYR CB C 13 44.8935 0.0000 . 1 . . 18825 . . 802 TYR CB . 27477 1 257 . 1 1 21 21 TYR CD1 C 13 132.4307 0.0000 . 3 . . . . . 802 TYR CD1 . 27477 1 258 . 1 1 21 21 TYR CD2 C 13 132.4307 0.0000 . 3 . . . . . 802 TYR CD2 . 27477 1 259 . 1 1 21 21 TYR CE1 C 13 118.2493 0.0000 . 3 . . . . . 802 TYR CE1 . 27477 1 260 . 1 1 21 21 TYR CE2 C 13 118.2493 0.0000 . 3 . . . . . 802 TYR CE2 . 27477 1 261 . 1 1 21 21 TYR N N 15 114.5649 0.0000 . 1 . . 20881 . . 802 TYR N . 27477 1 262 . 1 1 22 22 ALA H H 1 8.8335 0.0000 . 1 . . 19940 . . 803 ALA H . 27477 1 263 . 1 1 22 22 ALA HA H 1 4.7540 0.0000 . 1 . . . . . 803 ALA HA . 27477 1 264 . 1 1 22 22 ALA HB1 H 1 1.4970 0.0000 . 1 . . . . . 803 ALA HB1 . 27477 1 265 . 1 1 22 22 ALA HB2 H 1 1.4970 0.0000 . 1 . . . . . 803 ALA HB1 . 27477 1 266 . 1 1 22 22 ALA HB3 H 1 1.4970 0.0000 . 1 . . . . . 803 ALA HB1 . 27477 1 267 . 1 1 22 22 ALA C C 13 178.0021 0.0000 . 1 . . 20547 . . 803 ALA C . 27477 1 268 . 1 1 22 22 ALA CA C 13 50.1637 0.0000 . 1 . . 19080 . . 803 ALA CA . 27477 1 269 . 1 1 22 22 ALA CB C 13 22.0378 0.0000 . 1 . . 17385 . . 803 ALA CB . 27477 1 270 . 1 1 22 22 ALA N N 15 120.9438 0.0000 . 1 . . 19942 . . 803 ALA N . 27477 1 271 . 1 1 23 23 ARG H H 1 8.9859 0.0000 . 1 . . 20726 . . 804 ARG H . 27477 1 272 . 1 1 23 23 ARG HA H 1 3.6040 0.0000 . 1 . . . . . 804 ARG HA . 27477 1 273 . 1 1 23 23 ARG HB2 H 1 1.9670 0.0000 . 2 . . . . . 804 ARG HB2 . 27477 1 274 . 1 1 23 23 ARG HB3 H 1 1.9670 0.0000 . 2 . . . . . 804 ARG HB3 . 27477 1 275 . 1 1 23 23 ARG HG2 H 1 1.7360 0.0000 . 2 . . . . . 804 ARG HG2 . 27477 1 276 . 1 1 23 23 ARG HG3 H 1 1.7360 0.0000 . 2 . . . . . 804 ARG HG3 . 27477 1 277 . 1 1 23 23 ARG HD2 H 1 3.3480 0.0000 . 2 . . . . . 804 ARG HD2 . 27477 1 278 . 1 1 23 23 ARG HD3 H 1 3.3480 0.0000 . 2 . . . . . 804 ARG HD3 . 27477 1 279 . 1 1 23 23 ARG C C 13 175.3816 0.0000 . 1 . . 20544 . . 804 ARG C . 27477 1 280 . 1 1 23 23 ARG CA C 13 58.2041 0.0000 . 1 . . 17949 . . 804 ARG CA . 27477 1 281 . 1 1 23 23 ARG CB C 13 29.6545 0.0000 . 1 . . 18393 . . 804 ARG CB . 27477 1 282 . 1 1 23 23 ARG CG C 13 27.4590 0.0000 . 1 . . . . . 804 ARG CG . 27477 1 283 . 1 1 23 23 ARG CD C 13 43.1880 0.0000 . 1 . . . . . 804 ARG CD . 27477 1 284 . 1 1 23 23 ARG N N 15 119.6300 0.0000 . 1 . . 20727 . . 804 ARG N . 27477 1 285 . 1 1 24 24 THR H H 1 6.8635 0.0000 . 1 . . 20912 . . 805 THR H . 27477 1 286 . 1 1 24 24 THR HA H 1 4.2300 0.0000 . 1 . . . . . 805 THR HA . 27477 1 287 . 1 1 24 24 THR HB H 1 4.5490 0.0000 . 1 . . . . . 805 THR HB . 27477 1 288 . 1 1 24 24 THR HG21 H 1 1.1510 0.0000 . 1 . . . . . 805 THR HG21 . 27477 1 289 . 1 1 24 24 THR HG22 H 1 1.1510 0.0000 . 1 . . . . . 805 THR HG21 . 27477 1 290 . 1 1 24 24 THR HG23 H 1 1.1510 0.0000 . 1 . . . . . 805 THR HG21 . 27477 1 291 . 1 1 24 24 THR C C 13 175.5305 0.0000 . 1 . . 20406 . . 805 THR C . 27477 1 292 . 1 1 24 24 THR CA C 13 60.0658 0.0000 . 1 . . 19608 . . 805 THR CA . 27477 1 293 . 1 1 24 24 THR CB C 13 68.7156 0.0000 . 1 . . 18747 . . 805 THR CB . 27477 1 294 . 1 1 24 24 THR CG2 C 13 21.7920 0.0000 . 1 . . . . . 805 THR CG2 . 27477 1 295 . 1 1 24 24 THR N N 15 99.7982 0.0000 . 1 . . 20913 . . 805 THR N . 27477 1 296 . 1 1 25 25 SER H H 1 7.7539 0.0000 . 1 . . 20822 . . 806 SER H . 27477 1 297 . 1 1 25 25 SER HA H 1 4.4060 0.0000 . 1 . . . . . 806 SER HA . 27477 1 298 . 1 1 25 25 SER HB2 H 1 4.4240 0.0000 . 2 . . . . . 806 SER HB2 . 27477 1 299 . 1 1 25 25 SER HB3 H 1 3.8520 0.0000 . 2 . . . . . 806 SER HB3 . 27477 1 300 . 1 1 25 25 SER C C 13 175.9280 0.0000 . 1 . . 20235 . . 806 SER C . 27477 1 301 . 1 1 25 25 SER CA C 13 60.2765 0.0000 . 1 . . 17196 . . 806 SER CA . 27477 1 302 . 1 1 25 25 SER CB C 13 63.6085 0.0000 . 1 . . 18663 . . 806 SER CB . 27477 1 303 . 1 1 25 25 SER N N 15 120.0060 0.0000 . 1 . . 20823 . . 806 SER N . 27477 1 304 . 1 1 26 26 LYS H H 1 9.1015 0.0000 . 1 . . 18980 . . 807 LYS H . 27477 1 305 . 1 1 26 26 LYS HA H 1 3.3170 0.0000 . 1 . . . . . 807 LYS HA . 27477 1 306 . 1 1 26 26 LYS HB2 H 1 0.9020 0.0000 . 2 . . . . . 807 LYS HB2 . 27477 1 307 . 1 1 26 26 LYS HB3 H 1 0.5160 0.0000 . 2 . . . . . 807 LYS HB3 . 27477 1 308 . 1 1 26 26 LYS HG2 H 1 0.9130 0.0000 . 2 . . . . . 807 LYS HG2 . 27477 1 309 . 1 1 26 26 LYS HG3 H 1 0.9130 0.0000 . 2 . . . . . 807 LYS HG3 . 27477 1 310 . 1 1 26 26 LYS HD2 H 1 1.5730 0.0000 . 2 . . . . . 807 LYS HD2 . 27477 1 311 . 1 1 26 26 LYS HD3 H 1 1.5730 0.0000 . 2 . . . . . 807 LYS HD3 . 27477 1 312 . 1 1 26 26 LYS HE2 H 1 3.0050 0.0000 . 2 . . . . . 807 LYS HE2 . 27477 1 313 . 1 1 26 26 LYS HE3 H 1 3.0050 0.0000 . 2 . . . . . 807 LYS HE3 . 27477 1 314 . 1 1 26 26 LYS C C 13 176.4457 0.0000 . 1 . . 20439 . . 807 LYS C . 27477 1 315 . 1 1 26 26 LYS CA C 13 59.4606 0.0000 . 1 . . 18978 . . 807 LYS CA . 27477 1 316 . 1 1 26 26 LYS CB C 13 30.9358 0.0000 . 1 . . 18285 . . 807 LYS CB . 27477 1 317 . 1 1 26 26 LYS CG C 13 24.1960 0.0000 . 1 . . . . . 807 LYS CG . 27477 1 318 . 1 1 26 26 LYS CD C 13 29.1450 0.0000 . 1 . . . . . 807 LYS CD . 27477 1 319 . 1 1 26 26 LYS CE C 13 41.8750 0.0000 . 1 . . . . . 807 LYS CE . 27477 1 320 . 1 1 26 26 LYS N N 15 126.4471 0.0000 . 1 . . 18982 . . 807 LYS N . 27477 1 321 . 1 1 27 27 GLN H H 1 7.6593 0.0000 . 1 . . 20898 . . 808 GLN H . 27477 1 322 . 1 1 27 27 GLN HA H 1 3.8320 0.0000 . 1 . . . . . 808 GLN HA . 27477 1 323 . 1 1 27 27 GLN HB2 H 1 1.8170 0.0000 . 2 . . . . . 808 GLN HB2 . 27477 1 324 . 1 1 27 27 GLN HB3 H 1 1.6740 0.0000 . 2 . . . . . 808 GLN HB3 . 27477 1 325 . 1 1 27 27 GLN HG2 H 1 3.2970 0.0000 . 2 . . . . . 808 GLN HG2 . 27477 1 326 . 1 1 27 27 GLN HG3 H 1 2.5920 0.0000 . 2 . . . . . 808 GLN HG3 . 27477 1 327 . 1 1 27 27 GLN HE21 H 1 8.2830 0.0000 . 2 . . . . . 808 GLN HE21 . 27477 1 328 . 1 1 27 27 GLN HE22 H 1 7.2500 0.0000 . 2 . . . . . 808 GLN HE22 . 27477 1 329 . 1 1 27 27 GLN C C 13 177.0125 0.0000 . 1 . . 20673 . . 808 GLN C . 27477 1 330 . 1 1 27 27 GLN CA C 13 61.2824 0.0000 . 1 . . 18204 . . 808 GLN CA . 27477 1 331 . 1 1 27 27 GLN CB C 13 26.1716 0.0000 . 1 . . 18543 . . 808 GLN CB . 27477 1 332 . 1 1 27 27 GLN CG C 13 35.4200 0.0000 . 1 . . . . . 808 GLN CG . 27477 1 333 . 1 1 27 27 GLN CD C 13 179.9210 0.0000 . 1 . . . . . 808 GLN CD . 27477 1 334 . 1 1 27 27 GLN N N 15 111.5227 0.0000 . 1 . . 20899 . . 808 GLN N . 27477 1 335 . 1 1 27 27 GLN NE2 N 15 111.6510 0.0000 . 1 . . . . . 808 GLN NE2 . 27477 1 336 . 1 1 28 28 ILE H H 1 6.4201 0.0000 . 1 . . 20838 . . 809 ILE H . 27477 1 337 . 1 1 28 28 ILE HA H 1 3.6140 0.0000 . 1 . . . . . 809 ILE HA . 27477 1 338 . 1 1 28 28 ILE HB H 1 2.0460 0.0000 . 1 . . . . . 809 ILE HB . 27477 1 339 . 1 1 28 28 ILE HG12 H 1 0.7470 0.0000 . 2 . . . . . 809 ILE HG12 . 27477 1 340 . 1 1 28 28 ILE HG13 H 1 0.7470 0.0000 . 2 . . . . . 809 ILE HG13 . 27477 1 341 . 1 1 28 28 ILE HG21 H 1 0.7440 0.0000 . 1 . . . . . 809 ILE HG21 . 27477 1 342 . 1 1 28 28 ILE HG22 H 1 0.7440 0.0000 . 1 . . . . . 809 ILE HG21 . 27477 1 343 . 1 1 28 28 ILE HG23 H 1 0.7440 0.0000 . 1 . . . . . 809 ILE HG21 . 27477 1 344 . 1 1 28 28 ILE HD11 H 1 -0.0180 0.0000 . 1 . . . . . 809 ILE HD11 . 27477 1 345 . 1 1 28 28 ILE HD12 H 1 -0.0180 0.0000 . 1 . . . . . 809 ILE HD11 . 27477 1 346 . 1 1 28 28 ILE HD13 H 1 -0.0180 0.0000 . 1 . . . . . 809 ILE HD11 . 27477 1 347 . 1 1 28 28 ILE C C 13 177.3590 0.0000 . 1 . . . . . 809 ILE C . 27477 1 348 . 1 1 28 28 ILE CA C 13 59.9230 0.0000 . 1 . . 19269 . . 809 ILE CA . 27477 1 349 . 1 1 28 28 ILE CB C 13 34.2840 0.0000 . 1 . . . . . 809 ILE CB . 27477 1 350 . 1 1 28 28 ILE CG1 C 13 26.9370 0.0000 . 1 . . . . . 809 ILE CG1 . 27477 1 351 . 1 1 28 28 ILE CG2 C 13 19.3300 0.0000 . 1 . . . . . 809 ILE CG2 . 27477 1 352 . 1 1 28 28 ILE CD1 C 13 8.4700 0.0000 . 1 . . . . . 809 ILE CD1 . 27477 1 353 . 1 1 28 28 ILE N N 15 116.5278 0.0000 . 1 . . 20839 . . 809 ILE N . 27477 1 354 . 1 1 29 29 MET H H 1 7.6083 0.0000 . 1 . . 20567 . . 810 MET H . 27477 1 355 . 1 1 29 29 MET HA H 1 4.2760 0.0000 . 1 . . . . . 810 MET HA . 27477 1 356 . 1 1 29 29 MET HB2 H 1 1.9710 0.0000 . 2 . . . . . 810 MET HB2 . 27477 1 357 . 1 1 29 29 MET HB3 H 1 1.9710 0.0000 . 2 . . . . . 810 MET HB3 . 27477 1 358 . 1 1 29 29 MET HG2 H 1 2.5490 0.0000 . 2 . . . . . 810 MET HG2 . 27477 1 359 . 1 1 29 29 MET HG3 H 1 2.4250 0.0000 . 2 . . . . . 810 MET HG3 . 27477 1 360 . 1 1 29 29 MET HE1 H 1 2.0115 0.0000 . 1 . . . . . 810 MET HE1 . 27477 1 361 . 1 1 29 29 MET HE2 H 1 2.0115 0.0000 . 1 . . . . . 810 MET HE1 . 27477 1 362 . 1 1 29 29 MET HE3 H 1 2.0115 0.0000 . 1 . . . . . 810 MET HE1 . 27477 1 363 . 1 1 29 29 MET C C 13 181.1258 0.0000 . 1 . . 19893 . . 810 MET C . 27477 1 364 . 1 1 29 29 MET CA C 13 59.2089 0.0000 . 1 . . 18753 . . 810 MET CA . 27477 1 365 . 1 1 29 29 MET CB C 13 31.3830 0.0000 . 1 . . . . . 810 MET CB . 27477 1 366 . 1 1 29 29 MET CG C 13 31.5650 0.0000 . 1 . . . . . 810 MET CG . 27477 1 367 . 1 1 29 29 MET CE C 13 16.4225 0.0000 . 1 . . . . . 810 MET CE . 27477 1 368 . 1 1 29 29 MET N N 15 119.2343 0.0000 . 1 . . 20569 . . 810 MET N . 27477 1 369 . 1 1 30 30 TRP H H 1 8.6505 0.0000 . 1 . . 20750 . . 811 TRP H . 27477 1 370 . 1 1 30 30 TRP HA H 1 4.8640 0.0000 . 1 . . . . . 811 TRP HA . 27477 1 371 . 1 1 30 30 TRP HB2 H 1 3.6490 0.0000 . 2 . . . . . 811 TRP HB2 . 27477 1 372 . 1 1 30 30 TRP HB3 H 1 3.4410 0.0000 . 2 . . . . . 811 TRP HB3 . 27477 1 373 . 1 1 30 30 TRP HD1 H 1 7.2294 0.0000 . 1 . . . . . 811 TRP HD1 . 27477 1 374 . 1 1 30 30 TRP HE1 H 1 10.1245 0.0000 . 1 . . . . . 811 TRP HE1 . 27477 1 375 . 1 1 30 30 TRP HZ2 H 1 7.5595 0.0000 . 1 . . . . . 811 TRP HZ2 . 27477 1 376 . 1 1 30 30 TRP HZ3 H 1 7.0293 0.0000 . 1 . . . . . 811 TRP HZ3 . 27477 1 377 . 1 1 30 30 TRP HH2 H 1 6.9991 0.0000 . 1 . . . . . 811 TRP HH2 . 27477 1 378 . 1 1 30 30 TRP C C 13 177.2199 0.0000 . 1 . . 20217 . . 811 TRP C . 27477 1 379 . 1 1 30 30 TRP CA C 13 57.7511 0.0000 . 1 . . 19068 . . 811 TRP CA . 27477 1 380 . 1 1 30 30 TRP CB C 13 30.9672 0.0000 . 1 . . 18396 . . 811 TRP CB . 27477 1 381 . 1 1 30 30 TRP CD1 C 13 124.4628 0.0000 . 1 . . . . . 811 TRP CD1 . 27477 1 382 . 1 1 30 30 TRP CZ2 C 13 114.7989 0.0000 . 1 . . . . . 811 TRP CZ2 . 27477 1 383 . 1 1 30 30 TRP CZ3 C 13 121.9266 0.0000 . 1 . . . . . 811 TRP CZ3 . 27477 1 384 . 1 1 30 30 TRP CH2 C 13 124.1282 0.0000 . 1 . . . . . 811 TRP CH2 . 27477 1 385 . 1 1 30 30 TRP N N 15 119.5174 0.0000 . 1 . . 20751 . . 811 TRP N . 27477 1 386 . 1 1 30 30 TRP NE1 N 15 128.5340 0.0000 . 1 . . . . . 811 TRP NE1 . 27477 1 387 . 1 1 31 31 PHE H H 1 8.4696 0.0000 . 1 . . 20754 . . 812 PHE H . 27477 1 388 . 1 1 31 31 PHE HA H 1 3.9610 0.0000 . 1 . . . . . 812 PHE HA . 27477 1 389 . 1 1 31 31 PHE HB2 H 1 3.0110 0.0000 . 2 . . . . . 812 PHE HB2 . 27477 1 390 . 1 1 31 31 PHE HB3 H 1 2.9810 0.0000 . 2 . . . . . 812 PHE HB3 . 27477 1 391 . 1 1 31 31 PHE HD1 H 1 6.0282 0.0000 . 3 . . . . . 812 PHE HD1 . 27477 1 392 . 1 1 31 31 PHE HD2 H 1 6.0282 0.0000 . 3 . . . . . 812 PHE HD2 . 27477 1 393 . 1 1 31 31 PHE HE1 H 1 5.8278 0.0000 . 3 . . . . . 812 PHE HE1 . 27477 1 394 . 1 1 31 31 PHE HE2 H 1 5.8278 0.0000 . 3 . . . . . 812 PHE HE2 . 27477 1 395 . 1 1 31 31 PHE HZ H 1 6.5968 0.0000 . 1 . . . . . 812 PHE HZ . 27477 1 396 . 1 1 31 31 PHE C C 13 176.2502 0.0000 . 1 . . 20172 . . 812 PHE C . 27477 1 397 . 1 1 31 31 PHE CA C 13 63.0290 0.0000 . 1 . . 17520 . . 812 PHE CA . 27477 1 398 . 1 1 31 31 PHE CB C 13 38.3620 0.0000 . 1 . . 18318 . . 812 PHE CB . 27477 1 399 . 1 1 31 31 PHE CD1 C 13 130.9000 0.0000 . 3 . . . . . 812 PHE CD1 . 27477 1 400 . 1 1 31 31 PHE CD2 C 13 130.6500 0.0000 . 3 . . . . . 812 PHE CD2 . 27477 1 401 . 1 1 31 31 PHE CE1 C 13 130.6500 0.0000 . 3 . . . . . 812 PHE CE1 . 27477 1 402 . 1 1 31 31 PHE CE2 C 13 130.9000 0.0000 . 3 . . . . . 812 PHE CE2 . 27477 1 403 . 1 1 31 31 PHE CZ C 13 127.7962 0.0000 . 1 . . . . . 812 PHE CZ . 27477 1 404 . 1 1 31 31 PHE N N 15 122.5613 0.0000 . 1 . . 20755 . . 812 PHE N . 27477 1 405 . 1 1 32 32 TRP H H 1 8.0956 0.0000 . 1 . . 19223 . . 813 TRP H . 27477 1 406 . 1 1 32 32 TRP HA H 1 4.4360 0.0000 . 1 . . . . . 813 TRP HA . 27477 1 407 . 1 1 32 32 TRP HB2 H 1 3.2390 0.0000 . 2 . . . . . 813 TRP HB2 . 27477 1 408 . 1 1 32 32 TRP HB3 H 1 3.0840 0.0000 . 2 . . . . . 813 TRP HB3 . 27477 1 409 . 1 1 32 32 TRP HD1 H 1 7.2894 0.0000 . 1 . . . . . 813 TRP HD1 . 27477 1 410 . 1 1 32 32 TRP HE1 H 1 9.9303 0.0000 . 1 . . . . . 813 TRP HE1 . 27477 1 411 . 1 1 32 32 TRP HE3 H 1 7.0677 0.0000 . 1 . . . . . 813 TRP HE3 . 27477 1 412 . 1 1 32 32 TRP HZ2 H 1 7.3085 0.0000 . 1 . . . . . 813 TRP HZ2 . 27477 1 413 . 1 1 32 32 TRP HZ3 H 1 5.6991 0.0000 . 1 . . . . . 813 TRP HZ3 . 27477 1 414 . 1 1 32 32 TRP HH2 H 1 5.9258 0.0000 . 1 . . . . . 813 TRP HH2 . 27477 1 415 . 1 1 32 32 TRP C C 13 178.9002 0.0000 . 1 . . 20268 . . 813 TRP C . 27477 1 416 . 1 1 32 32 TRP CA C 13 59.5455 0.0000 . 1 . . 19557 . . 813 TRP CA . 27477 1 417 . 1 1 32 32 TRP CB C 13 29.0405 0.0000 . 1 . . 18465 . . 813 TRP CB . 27477 1 418 . 1 1 32 32 TRP CD1 C 13 129.2372 0.0000 . 1 . . . . . 813 TRP CD1 . 27477 1 419 . 1 1 32 32 TRP CE3 C 13 120.2073 0.0000 . 1 . . . . . 813 TRP CE3 . 27477 1 420 . 1 1 32 32 TRP CZ2 C 13 113.9047 0.0000 . 1 . . . . . 813 TRP CZ2 . 27477 1 421 . 1 1 32 32 TRP CZ3 C 13 121.3695 0.0000 . 1 . . . . . 813 TRP CZ3 . 27477 1 422 . 1 1 32 32 TRP CH2 C 13 124.0915 0.0000 . 1 . . . . . 813 TRP CH2 . 27477 1 423 . 1 1 32 32 TRP N N 15 117.3766 0.0000 . 1 . . 19225 . . 813 TRP N . 27477 1 424 . 1 1 32 32 TRP NE1 N 15 126.1602 0.0000 . 1 . . . . . 813 TRP NE1 . 27477 1 425 . 1 1 33 33 GLN H H 1 8.2052 0.0000 . 1 . . 20774 . . 814 GLN H . 27477 1 426 . 1 1 33 33 GLN HA H 1 3.9990 0.0000 . 1 . . . . . 814 GLN HA . 27477 1 427 . 1 1 33 33 GLN HB2 H 1 2.3940 0.0000 . 2 . . . . . 814 GLN HB2 . 27477 1 428 . 1 1 33 33 GLN HB3 H 1 2.3170 0.0000 . 2 . . . . . 814 GLN HB3 . 27477 1 429 . 1 1 33 33 GLN HG2 H 1 2.3730 0.0000 . 2 . . . . . 814 GLN HG2 . 27477 1 430 . 1 1 33 33 GLN HG3 H 1 2.1830 0.0000 . 2 . . . . . 814 GLN HG3 . 27477 1 431 . 1 1 33 33 GLN HE21 H 1 6.5940 0.0000 . 2 . . . . . 814 GLN HE21 . 27477 1 432 . 1 1 33 33 GLN HE22 H 1 6.1230 0.0000 . 2 . . . . . 814 GLN HE22 . 27477 1 433 . 1 1 33 33 GLN C C 13 177.5013 0.0000 . 1 . . 20160 . . 814 GLN C . 27477 1 434 . 1 1 33 33 GLN CA C 13 59.5110 0.0000 . 1 . . . . . 814 GLN CA . 27477 1 435 . 1 1 33 33 GLN CB C 13 28.0170 0.0000 . 1 . . . . . 814 GLN CB . 27477 1 436 . 1 1 33 33 GLN CG C 13 32.7780 0.0000 . 1 . . . . . 814 GLN CG . 27477 1 437 . 1 1 33 33 GLN CD C 13 179.1850 0.0000 . 1 . . . . . 814 GLN CD . 27477 1 438 . 1 1 33 33 GLN N N 15 122.5753 0.0000 . 1 . . 20775 . . 814 GLN N . 27477 1 439 . 1 1 33 33 GLN NE2 N 15 109.0000 0.0000 . 1 . . . . . 814 GLN NE2 . 27477 1 440 . 1 1 34 34 PHE H H 1 8.7417 0.0000 . 1 . . 20740 . . 815 PHE H . 27477 1 441 . 1 1 34 34 PHE HA H 1 4.7630 0.0000 . 1 . . . . . 815 PHE HA . 27477 1 442 . 1 1 34 34 PHE HB2 H 1 3.4140 0.0000 . 2 . . . . . 815 PHE HB2 . 27477 1 443 . 1 1 34 34 PHE HB3 H 1 3.0920 0.0000 . 2 . . . . . 815 PHE HB3 . 27477 1 444 . 1 1 34 34 PHE HD1 H 1 6.8043 0.0000 . 3 . . . . . 815 PHE HD1 . 27477 1 445 . 1 1 34 34 PHE HD2 H 1 6.8043 0.0000 . 3 . . . . . 815 PHE HD2 . 27477 1 446 . 1 1 34 34 PHE HE1 H 1 7.0319 0.0000 . 3 . . . . . 815 PHE HE1 . 27477 1 447 . 1 1 34 34 PHE HE2 H 1 7.0319 0.0000 . 3 . . . . . 815 PHE HE2 . 27477 1 448 . 1 1 34 34 PHE C C 13 176.4484 0.0000 . 1 . . 20475 . . 815 PHE C . 27477 1 449 . 1 1 34 34 PHE CA C 13 60.5781 0.0000 . 1 . . 19662 . . 815 PHE CA . 27477 1 450 . 1 1 34 34 PHE CB C 13 38.0742 0.0000 . 1 . . 18690 . . 815 PHE CB . 27477 1 451 . 1 1 34 34 PHE CD1 C 13 131.5651 0.0000 . 3 . . . . . 815 PHE CD1 . 27477 1 452 . 1 1 34 34 PHE CD2 C 13 131.5651 0.0000 . 3 . . . . . 815 PHE CD2 . 27477 1 453 . 1 1 34 34 PHE CE1 C 13 131.1416 0.0000 . 3 . . . . . 815 PHE CE1 . 27477 1 454 . 1 1 34 34 PHE CE2 C 13 131.1416 0.0000 . 3 . . . . . 815 PHE CE2 . 27477 1 455 . 1 1 34 34 PHE N N 15 122.8752 0.0000 . 1 . . 20741 . . 815 PHE N . 27477 1 456 . 1 1 35 35 VAL H H 1 8.0342 0.0000 . 1 . . 20816 . . 816 VAL H . 27477 1 457 . 1 1 35 35 VAL HA H 1 2.8880 0.0000 . 1 . . . . . 816 VAL HA . 27477 1 458 . 1 1 35 35 VAL HB H 1 1.8110 0.0000 . 1 . . . . . 816 VAL HB . 27477 1 459 . 1 1 35 35 VAL HG11 H 1 -0.0450 0.0000 . 2 . . . . . 816 VAL HG11 . 27477 1 460 . 1 1 35 35 VAL HG12 H 1 -0.0450 0.0000 . 2 . . . . . 816 VAL HG11 . 27477 1 461 . 1 1 35 35 VAL HG13 H 1 -0.0450 0.0000 . 2 . . . . . 816 VAL HG11 . 27477 1 462 . 1 1 35 35 VAL HG21 H 1 0.6390 0.0000 . 2 . . . . . 816 VAL HG21 . 27477 1 463 . 1 1 35 35 VAL HG22 H 1 0.6390 0.0000 . 2 . . . . . 816 VAL HG21 . 27477 1 464 . 1 1 35 35 VAL HG23 H 1 0.6390 0.0000 . 2 . . . . . 816 VAL HG21 . 27477 1 465 . 1 1 35 35 VAL C C 13 177.3110 0.0000 . 1 . . . . . 816 VAL C . 27477 1 466 . 1 1 35 35 VAL CA C 13 66.6078 0.0000 . 1 . . 19218 . . 816 VAL CA . 27477 1 467 . 1 1 35 35 VAL CB C 13 31.3718 0.0000 . 1 . . 18459 . . 816 VAL CB . 27477 1 468 . 1 1 35 35 VAL CG1 C 13 23.0230 0.0000 . 2 . . . . . 816 VAL CG1 . 27477 1 469 . 1 1 35 35 VAL CG2 C 13 23.7300 0.0000 . 2 . . . . . 816 VAL CG2 . 27477 1 470 . 1 1 35 35 VAL N N 15 117.9742 0.0000 . 1 . . 20817 . . 816 VAL N . 27477 1 471 . 1 1 36 36 LYS H H 1 7.8221 0.0000 . 1 . . 20844 . . 817 LYS H . 27477 1 472 . 1 1 36 36 LYS HA H 1 3.8840 0.0000 . 1 . . . . . 817 LYS HA . 27477 1 473 . 1 1 36 36 LYS HB2 H 1 2.0020 0.0000 . 2 . . . . . 817 LYS HB2 . 27477 1 474 . 1 1 36 36 LYS HB3 H 1 1.9130 0.0000 . 2 . . . . . 817 LYS HB3 . 27477 1 475 . 1 1 36 36 LYS HG2 H 1 1.4280 0.0000 . 2 . . . . . 817 LYS HG2 . 27477 1 476 . 1 1 36 36 LYS HG3 H 1 1.5580 0.0000 . 2 . . . . . 817 LYS HG3 . 27477 1 477 . 1 1 36 36 LYS HD2 H 1 1.6870 0.0000 . 2 . . . . . 817 LYS HD2 . 27477 1 478 . 1 1 36 36 LYS HD3 H 1 1.6870 0.0000 . 2 . . . . . 817 LYS HD3 . 27477 1 479 . 1 1 36 36 LYS HE2 H 1 2.9330 0.0000 . 2 . . . . . 817 LYS HE2 . 27477 1 480 . 1 1 36 36 LYS HE3 H 1 2.9330 0.0000 . 2 . . . . . 817 LYS HE3 . 27477 1 481 . 1 1 36 36 LYS C C 13 177.3281 0.0000 . 1 . . 20580 . . 817 LYS C . 27477 1 482 . 1 1 36 36 LYS CA C 13 59.1831 0.0000 . 1 . . 19671 . . 817 LYS CA . 27477 1 483 . 1 1 36 36 LYS CB C 13 32.6525 0.0000 . 1 . . 18447 . . 817 LYS CB . 27477 1 484 . 1 1 36 36 LYS CG C 13 25.8260 0.0000 . 1 . . . . . 817 LYS CG . 27477 1 485 . 1 1 36 36 LYS CD C 13 29.4230 0.0000 . 1 . . . . . 817 LYS CD . 27477 1 486 . 1 1 36 36 LYS CE C 13 42.1920 0.0000 . 1 . . . . . 817 LYS CE . 27477 1 487 . 1 1 36 36 LYS N N 15 117.6017 0.0000 . 1 . . 20845 . . 817 LYS N . 27477 1 488 . 1 1 37 37 GLU H H 1 7.8281 0.0000 . 1 . . 20842 . . 818 GLU H . 27477 1 489 . 1 1 37 37 GLU HA H 1 4.0900 0.0000 . 1 . . . . . 818 GLU HA . 27477 1 490 . 1 1 37 37 GLU HB2 H 1 2.2290 0.0000 . 2 . . . . . 818 GLU HB2 . 27477 1 491 . 1 1 37 37 GLU HB3 H 1 2.1160 0.0000 . 2 . . . . . 818 GLU HB3 . 27477 1 492 . 1 1 37 37 GLU HG2 H 1 2.4260 0.0000 . 2 . . . . . 818 GLU HG2 . 27477 1 493 . 1 1 37 37 GLU HG3 H 1 2.2920 0.0000 . 2 . . . . . 818 GLU HG3 . 27477 1 494 . 1 1 37 37 GLU C C 13 177.8880 0.0000 . 1 . . . . . 818 GLU C . 27477 1 495 . 1 1 37 37 GLU CA C 13 58.4871 0.0000 . 1 . . 18090 . . 818 GLU CA . 27477 1 496 . 1 1 37 37 GLU CB C 13 30.3000 0.0000 . 1 . . . . . 818 GLU CB . 27477 1 497 . 1 1 37 37 GLU CG C 13 36.9280 0.0000 . 1 . . . . . 818 GLU CG . 27477 1 498 . 1 1 37 37 GLU N N 15 118.3765 0.0000 . 1 . . 20843 . . 818 GLU N . 27477 1 499 . 1 1 38 38 ILE H H 1 7.2499 0.0000 . 1 . . 20884 . . 819 ILE H . 27477 1 500 . 1 1 38 38 ILE HA H 1 4.3530 0.0000 . 1 . . . . . 819 ILE HA . 27477 1 501 . 1 1 38 38 ILE HB H 1 1.9000 0.0000 . 1 . . . . . 819 ILE HB . 27477 1 502 . 1 1 38 38 ILE HG12 H 1 1.3810 0.0000 . 2 . . . . . 819 ILE HG12 . 27477 1 503 . 1 1 38 38 ILE HG13 H 1 1.3810 0.0000 . 2 . . . . . 819 ILE HG13 . 27477 1 504 . 1 1 38 38 ILE HG21 H 1 0.3870 0.0000 . 1 . . . . . 819 ILE HG21 . 27477 1 505 . 1 1 38 38 ILE HG22 H 1 0.3870 0.0000 . 1 . . . . . 819 ILE HG21 . 27477 1 506 . 1 1 38 38 ILE HG23 H 1 0.3870 0.0000 . 1 . . . . . 819 ILE HG21 . 27477 1 507 . 1 1 38 38 ILE HD11 H 1 0.2140 0.0000 . 1 . . . . . 819 ILE HD11 . 27477 1 508 . 1 1 38 38 ILE HD12 H 1 0.2140 0.0000 . 1 . . . . . 819 ILE HD11 . 27477 1 509 . 1 1 38 38 ILE HD13 H 1 0.2140 0.0000 . 1 . . . . . 819 ILE HD11 . 27477 1 510 . 1 1 38 38 ILE C C 13 174.0891 0.0000 . 1 . . 21057 . . 819 ILE C . 27477 1 511 . 1 1 38 38 ILE CA C 13 61.4853 0.0000 . 1 . . 18180 . . 819 ILE CA . 27477 1 512 . 1 1 38 38 ILE CB C 13 38.3320 0.0000 . 1 . . 18516 . . 819 ILE CB . 27477 1 513 . 1 1 38 38 ILE CG1 C 13 23.4800 0.0000 . 1 . . . . . 819 ILE CG1 . 27477 1 514 . 1 1 38 38 ILE CG2 C 13 16.9820 0.0000 . 1 . . . . . 819 ILE CG2 . 27477 1 515 . 1 1 38 38 ILE CD1 C 13 12.5400 0.0000 . 1 . . . . . 819 ILE CD1 . 27477 1 516 . 1 1 38 38 ILE N N 15 113.4661 0.0000 . 1 . . 20885 . . 819 ILE N . 27477 1 517 . 1 1 39 39 ASP H H 1 7.4415 0.0000 . 1 . . 19271 . . 820 ASP H . 27477 1 518 . 1 1 39 39 ASP HA H 1 4.6470 0.0000 . 1 . . . . . 820 ASP HA . 27477 1 519 . 1 1 39 39 ASP HB2 H 1 3.1930 0.0000 . 2 . . . . . 820 ASP HB2 . 27477 1 520 . 1 1 39 39 ASP HB3 H 1 2.7840 0.0000 . 2 . . . . . 820 ASP HB3 . 27477 1 521 . 1 1 39 39 ASP C C 13 176.6935 0.0000 . 1 . . 20325 . . 820 ASP C . 27477 1 522 . 1 1 39 39 ASP CA C 13 52.4208 0.0000 . 1 . . 18165 . . 820 ASP CA . 27477 1 523 . 1 1 39 39 ASP CB C 13 41.9304 0.0000 . 1 . . 18489 . . 820 ASP CB . 27477 1 524 . 1 1 39 39 ASP N N 15 115.5141 0.0000 . 1 . . 19273 . . 820 ASP N . 27477 1 525 . 1 1 40 40 ASN H H 1 8.8071 0.0000 . 1 . . 18161 . . 821 ASN H . 27477 1 526 . 1 1 40 40 ASN HA H 1 4.3310 0.0000 . 1 . . . . . 821 ASN HA . 27477 1 527 . 1 1 40 40 ASN HB2 H 1 2.8890 0.0000 . 2 . . . . . 821 ASN HB2 . 27477 1 528 . 1 1 40 40 ASN HB3 H 1 2.8890 0.0000 . 2 . . . . . 821 ASN HB3 . 27477 1 529 . 1 1 40 40 ASN HD21 H 1 7.9060 0.0000 . 2 . . . . . 821 ASN HD21 . 27477 1 530 . 1 1 40 40 ASN HD22 H 1 7.2520 0.0000 . 2 . . . . . 821 ASN HD22 . 27477 1 531 . 1 1 40 40 ASN C C 13 177.1640 0.0000 . 1 . . . . . 821 ASN C . 27477 1 532 . 1 1 40 40 ASN CA C 13 57.8097 0.0000 . 1 . . 17391 . . 821 ASN CA . 27477 1 533 . 1 1 40 40 ASN CB C 13 39.5117 0.0000 . 1 . . 18369 . . 821 ASN CB . 27477 1 534 . 1 1 40 40 ASN CG C 13 176.1140 0.0000 . 1 . . . . . 821 ASN CG . 27477 1 535 . 1 1 40 40 ASN N N 15 116.2240 0.0000 . 1 . . 18163 . . 821 ASN N . 27477 1 536 . 1 1 40 40 ASN ND2 N 15 115.9010 0.0000 . 1 . . . . . 821 ASN ND2 . 27477 1 537 . 1 1 41 41 GLU H H 1 8.4039 0.0000 . 1 . . 20198 . . 822 GLU H . 27477 1 538 . 1 1 41 41 GLU HA H 1 4.0190 0.0000 . 1 . . . . . 822 GLU HA . 27477 1 539 . 1 1 41 41 GLU HB2 H 1 2.3680 0.0000 . 2 . . . . . 822 GLU HB2 . 27477 1 540 . 1 1 41 41 GLU HB3 H 1 2.3110 0.0000 . 2 . . . . . 822 GLU HB3 . 27477 1 541 . 1 1 41 41 GLU HG2 H 1 2.3550 0.0000 . 2 . . . . . 822 GLU HG2 . 27477 1 542 . 1 1 41 41 GLU HG3 H 1 2.3550 0.0000 . 2 . . . . . 822 GLU HG3 . 27477 1 543 . 1 1 41 41 GLU C C 13 179.5372 0.0000 . 1 . . 20550 . . 822 GLU C . 27477 1 544 . 1 1 41 41 GLU CA C 13 60.2953 0.0000 . 1 . . 19590 . . 822 GLU CA . 27477 1 545 . 1 1 41 41 GLU CB C 13 28.7809 0.0000 . 1 . . 18399 . . 822 GLU CB . 27477 1 546 . 1 1 41 41 GLU CG C 13 36.5100 0.0000 . 1 . . . . . 822 GLU CG . 27477 1 547 . 1 1 41 41 GLU N N 15 119.5645 0.0000 . 1 . . 20200 . . 822 GLU N . 27477 1 548 . 1 1 42 42 LYS H H 1 8.2216 0.0000 . 1 . . 20794 . . 823 LYS H . 27477 1 549 . 1 1 42 42 LYS HA H 1 4.0070 0.0000 . 1 . . . . . 823 LYS HA . 27477 1 550 . 1 1 42 42 LYS HB2 H 1 2.3620 0.0000 . 2 . . . . . 823 LYS HB2 . 27477 1 551 . 1 1 42 42 LYS HB3 H 1 2.1800 0.0000 . 2 . . . . . 823 LYS HB3 . 27477 1 552 . 1 1 42 42 LYS HG2 H 1 1.8840 0.0000 . 2 . . . . . 823 LYS HG2 . 27477 1 553 . 1 1 42 42 LYS HG3 H 1 1.4700 0.0000 . 2 . . . . . 823 LYS HG3 . 27477 1 554 . 1 1 42 42 LYS HD2 H 1 1.6310 0.0000 . 2 . . . . . 823 LYS HD2 . 27477 1 555 . 1 1 42 42 LYS HD3 H 1 1.6310 0.0000 . 2 . . . . . 823 LYS HD3 . 27477 1 556 . 1 1 42 42 LYS HE2 H 1 3.0400 0.0000 . 2 . . . . . 823 LYS HE2 . 27477 1 557 . 1 1 42 42 LYS HE3 H 1 3.0400 0.0000 . 2 . . . . . 823 LYS HE3 . 27477 1 558 . 1 1 42 42 LYS C C 13 179.0383 0.0000 . 1 . . 20202 . . 823 LYS C . 27477 1 559 . 1 1 42 42 LYS CA C 13 59.7639 0.0000 . 1 . . 17358 . . 823 LYS CA . 27477 1 560 . 1 1 42 42 LYS CB C 13 32.8220 0.0000 . 1 . . . . . 823 LYS CB . 27477 1 561 . 1 1 42 42 LYS CG C 13 26.4050 0.0000 . 1 . . . . . 823 LYS CG . 27477 1 562 . 1 1 42 42 LYS CD C 13 28.8520 0.0000 . 1 . . . . . 823 LYS CD . 27477 1 563 . 1 1 42 42 LYS CE C 13 41.9730 0.0000 . 1 . . . . . 823 LYS CE . 27477 1 564 . 1 1 42 42 LYS N N 15 120.3720 0.0000 . 1 . . 20795 . . 823 LYS N . 27477 1 565 . 1 1 43 43 ARG H H 1 8.7019 0.0000 . 1 . . 20519 . . 824 ARG H . 27477 1 566 . 1 1 43 43 ARG HA H 1 4.0430 0.0000 . 1 . . . . . 824 ARG HA . 27477 1 567 . 1 1 43 43 ARG HB2 H 1 2.0920 0.0000 . 2 . . . . . 824 ARG HB2 . 27477 1 568 . 1 1 43 43 ARG HB3 H 1 2.0920 0.0000 . 2 . . . . . 824 ARG HB3 . 27477 1 569 . 1 1 43 43 ARG HG2 H 1 1.6350 0.0000 . 2 . . . . . 824 ARG HG2 . 27477 1 570 . 1 1 43 43 ARG HG3 H 1 1.6350 0.0000 . 2 . . . . . 824 ARG HG3 . 27477 1 571 . 1 1 43 43 ARG HD2 H 1 3.2920 0.0000 . 2 . . . . . 824 ARG HD2 . 27477 1 572 . 1 1 43 43 ARG HD3 H 1 3.2920 0.0000 . 2 . . . . . 824 ARG HD3 . 27477 1 573 . 1 1 43 43 ARG C C 13 178.3906 0.0000 . 1 . . 20214 . . 824 ARG C . 27477 1 574 . 1 1 43 43 ARG CA C 13 61.0751 0.0000 . 1 . . 19257 . . 824 ARG CA . 27477 1 575 . 1 1 43 43 ARG CB C 13 30.7327 0.0000 . 1 . . 18390 . . 824 ARG CB . 27477 1 576 . 1 1 43 43 ARG CG C 13 29.2100 0.0000 . 1 . . . . . 824 ARG CG . 27477 1 577 . 1 1 43 43 ARG CD C 13 44.5680 0.0000 . 1 . . . . . 824 ARG CD . 27477 1 578 . 1 1 43 43 ARG N N 15 119.9966 0.0000 . 1 . . 20521 . . 824 ARG N . 27477 1 579 . 1 1 44 44 MET H H 1 8.3010 0.0000 . 1 . . 18461 . . 825 MET H . 27477 1 580 . 1 1 44 44 MET HA H 1 4.1550 0.0000 . 1 . . . . . 825 MET HA . 27477 1 581 . 1 1 44 44 MET HB2 H 1 2.5010 0.0000 . 2 . . . . . 825 MET HB2 . 27477 1 582 . 1 1 44 44 MET HB3 H 1 2.2370 0.0000 . 2 . . . . . 825 MET HB3 . 27477 1 583 . 1 1 44 44 MET HG2 H 1 2.8590 0.0000 . 2 . . . . . 825 MET HG2 . 27477 1 584 . 1 1 44 44 MET HG3 H 1 2.6480 0.0000 . 2 . . . . . 825 MET HG3 . 27477 1 585 . 1 1 44 44 MET HE1 H 1 2.1098 0.0000 . 1 . . . . . 825 MET HE1 . 27477 1 586 . 1 1 44 44 MET HE2 H 1 2.1098 0.0000 . 1 . . . . . 825 MET HE1 . 27477 1 587 . 1 1 44 44 MET HE3 H 1 2.1098 0.0000 . 1 . . . . . 825 MET HE1 . 27477 1 588 . 1 1 44 44 MET C C 13 178.5920 0.0000 . 1 . . . . . 825 MET C . 27477 1 589 . 1 1 44 44 MET CA C 13 59.1916 0.0000 . 1 . . 19260 . . 825 MET CA . 27477 1 590 . 1 1 44 44 MET CB C 13 32.7418 0.0000 . 1 . . 18441 . . 825 MET CB . 27477 1 591 . 1 1 44 44 MET CG C 13 32.4890 0.0000 . 1 . . . . . 825 MET CG . 27477 1 592 . 1 1 44 44 MET CE C 13 17.2568 0.0000 . 1 . . . . . 825 MET CE . 27477 1 593 . 1 1 44 44 MET N N 15 118.0461 0.0000 . 1 . . 18463 . . 825 MET N . 27477 1 594 . 1 1 45 45 ARG H H 1 7.9826 0.0000 . 1 . . 20796 . . 826 ARG H . 27477 1 595 . 1 1 45 45 ARG HA H 1 4.1952 0.0000 . 1 . . . . . 826 ARG HA . 27477 1 596 . 1 1 45 45 ARG HB2 H 1 2.0503 0.0000 . 2 . . . . . 826 ARG HB2 . 27477 1 597 . 1 1 45 45 ARG HB3 H 1 2.0503 0.0000 . 2 . . . . . 826 ARG HB3 . 27477 1 598 . 1 1 45 45 ARG HG2 H 1 1.8880 0.0000 . 2 . . . . . 826 ARG HG2 . 27477 1 599 . 1 1 45 45 ARG HG3 H 1 1.7171 0.0000 . 2 . . . . . 826 ARG HG3 . 27477 1 600 . 1 1 45 45 ARG HD2 H 1 3.1808 0.0000 . 2 . . . . . 826 ARG HD2 . 27477 1 601 . 1 1 45 45 ARG HD3 H 1 3.1808 0.0000 . 2 . . . . . 826 ARG HD3 . 27477 1 602 . 1 1 45 45 ARG C C 13 179.1664 0.0000 . 1 . . 20208 . . 826 ARG C . 27477 1 603 . 1 1 45 45 ARG CA C 13 59.2261 0.0000 . 1 . . 19119 . . 826 ARG CA . 27477 1 604 . 1 1 45 45 ARG CB C 13 30.1553 0.0000 . 1 . . 18402 . . 826 ARG CB . 27477 1 605 . 1 1 45 45 ARG CG C 13 27.6303 0.0000 . 1 . . . . . 826 ARG CG . 27477 1 606 . 1 1 45 45 ARG CD C 13 43.2397 0.0000 . 1 . . . . . 826 ARG CD . 27477 1 607 . 1 1 45 45 ARG N N 15 119.9927 0.0000 . 1 . . 20797 . . 826 ARG N . 27477 1 608 . 1 1 46 46 LEU H H 1 8.7106 0.0000 . 1 . . 22456 . . 827 LEU H . 27477 1 609 . 1 1 46 46 LEU HA H 1 4.4540 0.0000 . 1 . . . . . 827 LEU HA . 27477 1 610 . 1 1 46 46 LEU HB2 H 1 2.6630 0.0000 . 2 . . . . . 827 LEU HB2 . 27477 1 611 . 1 1 46 46 LEU HB3 H 1 1.7850 0.0000 . 2 . . . . . 827 LEU HB3 . 27477 1 612 . 1 1 46 46 LEU HG H 1 2.1530 0.0000 . 1 . . . . . 827 LEU HG . 27477 1 613 . 1 1 46 46 LEU HD11 H 1 1.3516 0.0000 . 2 . . . . . 827 LEU HD11 . 27477 1 614 . 1 1 46 46 LEU HD12 H 1 1.3516 0.0000 . 2 . . . . . 827 LEU HD11 . 27477 1 615 . 1 1 46 46 LEU HD13 H 1 1.3516 0.0000 . 2 . . . . . 827 LEU HD11 . 27477 1 616 . 1 1 46 46 LEU HD21 H 1 1.2033 0.0000 . 2 . . . . . 827 LEU HD21 . 27477 1 617 . 1 1 46 46 LEU HD22 H 1 1.2033 0.0000 . 2 . . . . . 827 LEU HD21 . 27477 1 618 . 1 1 46 46 LEU HD23 H 1 1.2033 0.0000 . 2 . . . . . 827 LEU HD21 . 27477 1 619 . 1 1 46 46 LEU C C 13 178.0890 0.0000 . 1 . . 19908 . . 827 LEU C . 27477 1 620 . 1 1 46 46 LEU CA C 13 58.4710 0.0000 . 1 . . 17364 . . 827 LEU CA . 27477 1 621 . 1 1 46 46 LEU CB C 13 41.7623 0.0000 . 1 . . 17376 . . 827 LEU CB . 27477 1 622 . 1 1 46 46 LEU CG C 13 27.6340 0.0000 . 1 . . . . . 827 LEU CG . 27477 1 623 . 1 1 46 46 LEU CD1 C 13 23.8214 0.0000 . 2 . . . . . 827 LEU CD1 . 27477 1 624 . 1 1 46 46 LEU CD2 C 13 27.6931 0.0000 . 2 . . . . . 827 LEU CD2 . 27477 1 625 . 1 1 46 46 LEU N N 15 123.1414 0.0000 . 1 . . 22457 . . 827 LEU N . 27477 1 626 . 1 1 47 47 LEU H H 1 8.6977 0.0000 . 1 . . 20746 . . 828 LEU H . 27477 1 627 . 1 1 47 47 LEU HA H 1 4.3226 0.0000 . 1 . . . . . 828 LEU HA . 27477 1 628 . 1 1 47 47 LEU HB2 H 1 2.1357 0.0000 . 2 . . . . . 828 LEU HB2 . 27477 1 629 . 1 1 47 47 LEU HB3 H 1 1.6157 0.0000 . 2 . . . . . 828 LEU HB3 . 27477 1 630 . 1 1 47 47 LEU HG H 1 1.8366 0.0000 . 1 . . . . . 828 LEU HG . 27477 1 631 . 1 1 47 47 LEU HD11 H 1 0.5428 0.0000 . 2 . . . . . 828 LEU HD11 . 27477 1 632 . 1 1 47 47 LEU HD12 H 1 0.5428 0.0000 . 2 . . . . . 828 LEU HD11 . 27477 1 633 . 1 1 47 47 LEU HD13 H 1 0.5428 0.0000 . 2 . . . . . 828 LEU HD11 . 27477 1 634 . 1 1 47 47 LEU HD21 H 1 0.7484 0.0000 . 2 . . . . . 828 LEU HD21 . 27477 1 635 . 1 1 47 47 LEU HD22 H 1 0.7484 0.0000 . 2 . . . . . 828 LEU HD21 . 27477 1 636 . 1 1 47 47 LEU HD23 H 1 0.7484 0.0000 . 2 . . . . . 828 LEU HD21 . 27477 1 637 . 1 1 47 47 LEU C C 13 180.5350 0.0000 . 1 . . 20196 . . 828 LEU C . 27477 1 638 . 1 1 47 47 LEU CA C 13 58.9646 0.0000 . 1 . . 19533 . . 828 LEU CA . 27477 1 639 . 1 1 47 47 LEU CB C 13 41.8878 0.0000 . 1 . . 18357 . . 828 LEU CB . 27477 1 640 . 1 1 47 47 LEU CG C 13 26.3739 0.0000 . 1 . . . . . 828 LEU CG . 27477 1 641 . 1 1 47 47 LEU CD1 C 13 25.5320 0.0000 . 2 . . . . . 828 LEU CD1 . 27477 1 642 . 1 1 47 47 LEU CD2 C 13 24.3190 0.0000 . 2 . . . . . 828 LEU CD2 . 27477 1 643 . 1 1 47 47 LEU N N 15 121.1041 0.0000 . 1 . . 20747 . . 828 LEU N . 27477 1 644 . 1 1 48 48 GLN H H 1 8.7833 0.0000 . 1 . . 18305 . . 829 GLN H . 27477 1 645 . 1 1 48 48 GLN HA H 1 3.9370 0.0000 . 1 . . . . . 829 GLN HA . 27477 1 646 . 1 1 48 48 GLN HB2 H 1 2.2600 0.0000 . 2 . . . . . 829 GLN HB2 . 27477 1 647 . 1 1 48 48 GLN HB3 H 1 2.1340 0.0000 . 2 . . . . . 829 GLN HB3 . 27477 1 648 . 1 1 48 48 GLN HG2 H 1 2.2980 0.0000 . 2 . . . . . 829 GLN HG2 . 27477 1 649 . 1 1 48 48 GLN HG3 H 1 2.1110 0.0000 . 2 . . . . . 829 GLN HG3 . 27477 1 650 . 1 1 48 48 GLN HE21 H 1 7.4710 0.0000 . 2 . . . . . 829 GLN HE21 . 27477 1 651 . 1 1 48 48 GLN HE22 H 1 6.7610 0.0000 . 2 . . . . . 829 GLN HE22 . 27477 1 652 . 1 1 48 48 GLN C C 13 178.6394 0.0000 . 1 . . 20154 . . 829 GLN C . 27477 1 653 . 1 1 48 48 GLN CA C 13 59.1490 0.0000 . 1 . . . . . 829 GLN CA . 27477 1 654 . 1 1 48 48 GLN CB C 13 28.3389 0.0000 . 1 . . 18333 . . 829 GLN CB . 27477 1 655 . 1 1 48 48 GLN CG C 13 33.6600 0.0000 . 1 . . . . . 829 GLN CG . 27477 1 656 . 1 1 48 48 GLN CD C 13 179.0050 0.0000 . 1 . . . . . 829 GLN CD . 27477 1 657 . 1 1 48 48 GLN N N 15 123.0467 0.0000 . 1 . . 18307 . . 829 GLN N . 27477 1 658 . 1 1 48 48 GLN NE2 N 15 110.7490 0.0000 . 1 . . . . . 829 GLN NE2 . 27477 1 659 . 1 1 49 49 PHE H H 1 8.8289 0.0000 . 1 . . 19055 . . 830 PHE H . 27477 1 660 . 1 1 49 49 PHE HA H 1 4.4210 0.0000 . 1 . . . . . 830 PHE HA . 27477 1 661 . 1 1 49 49 PHE HB2 H 1 3.6500 0.0000 . 2 . . . . . 830 PHE HB2 . 27477 1 662 . 1 1 49 49 PHE HB3 H 1 3.5370 0.0000 . 2 . . . . . 830 PHE HB3 . 27477 1 663 . 1 1 49 49 PHE HD1 H 1 7.2446 0.0000 . 3 . . . . . 830 PHE HD1 . 27477 1 664 . 1 1 49 49 PHE HD2 H 1 7.2446 0.0000 . 3 . . . . . 830 PHE HD2 . 27477 1 665 . 1 1 49 49 PHE C C 13 176.4480 0.0000 . 1 . . . . . 830 PHE C . 27477 1 666 . 1 1 49 49 PHE CA C 13 60.4185 0.0000 . 1 . . 17637 . . 830 PHE CA . 27477 1 667 . 1 1 49 49 PHE CB C 13 39.4928 0.0000 . 1 . . 18315 . . 830 PHE CB . 27477 1 668 . 1 1 49 49 PHE CD1 C 13 131.5280 0.0000 . 3 . . . . . 830 PHE CD1 . 27477 1 669 . 1 1 49 49 PHE CD2 C 13 131.5280 0.0000 . 3 . . . . . 830 PHE CD2 . 27477 1 670 . 1 1 49 49 PHE N N 15 122.5793 0.0000 . 1 . . 19057 . . 830 PHE N . 27477 1 671 . 1 1 50 50 VAL H H 1 8.0108 0.0000 . 1 . . 18836 . . 831 VAL H . 27477 1 672 . 1 1 50 50 VAL HA H 1 3.6290 0.0000 . 1 . . . . . 831 VAL HA . 27477 1 673 . 1 1 50 50 VAL HB H 1 2.2670 0.0000 . 1 . . . . . 831 VAL HB . 27477 1 674 . 1 1 50 50 VAL HG11 H 1 0.6720 0.0000 . 2 . . . . . 831 VAL HG11 . 27477 1 675 . 1 1 50 50 VAL HG12 H 1 0.6720 0.0000 . 2 . . . . . 831 VAL HG11 . 27477 1 676 . 1 1 50 50 VAL HG13 H 1 0.6720 0.0000 . 2 . . . . . 831 VAL HG11 . 27477 1 677 . 1 1 50 50 VAL HG21 H 1 1.4620 0.0000 . 2 . . . . . 831 VAL HG21 . 27477 1 678 . 1 1 50 50 VAL HG22 H 1 1.4620 0.0000 . 2 . . . . . 831 VAL HG21 . 27477 1 679 . 1 1 50 50 VAL HG23 H 1 1.4620 0.0000 . 2 . . . . . 831 VAL HG21 . 27477 1 680 . 1 1 50 50 VAL C C 13 174.3961 0.0000 . 1 . . 20346 . . 831 VAL C . 27477 1 681 . 1 1 50 50 VAL CA C 13 65.7905 0.0000 . 1 . . 17739 . . 831 VAL CA . 27477 1 682 . 1 1 50 50 VAL CB C 13 33.1440 0.0000 . 1 . . 18870 . . 831 VAL CB . 27477 1 683 . 1 1 50 50 VAL CG1 C 13 22.3100 0.0000 . 2 . . . . . 831 VAL CG1 . 27477 1 684 . 1 1 50 50 VAL CG2 C 13 24.9520 0.0000 . 2 . . . . . 831 VAL CG2 . 27477 1 685 . 1 1 50 50 VAL N N 15 114.8254 0.0000 . 1 . . 18838 . . 831 VAL N . 27477 1 686 . 1 1 51 51 THR H H 1 8.3852 0.0000 . 1 . . 20910 . . 832 THR H . 27477 1 687 . 1 1 51 51 THR HA H 1 5.2010 0.0000 . 1 . . . . . 832 THR HA . 27477 1 688 . 1 1 51 51 THR HB H 1 4.5360 0.0000 . 1 . . . . . 832 THR HB . 27477 1 689 . 1 1 51 51 THR HG21 H 1 1.3710 0.0000 . 1 . . . . . 832 THR HG21 . 27477 1 690 . 1 1 51 51 THR HG22 H 1 1.3710 0.0000 . 1 . . . . . 832 THR HG21 . 27477 1 691 . 1 1 51 51 THR HG23 H 1 1.3710 0.0000 . 1 . . . . . 832 THR HG21 . 27477 1 692 . 1 1 51 51 THR C C 13 177.0413 0.0000 . 1 . . 20403 . . 832 THR C . 27477 1 693 . 1 1 51 51 THR CA C 13 61.7114 0.0000 . 1 . . 19398 . . 832 THR CA . 27477 1 694 . 1 1 51 51 THR CB C 13 72.2580 0.0000 . 1 . . . . . 832 THR CB . 27477 1 695 . 1 1 51 51 THR CG2 C 13 21.1640 0.0000 . 1 . . . . . 832 THR CG2 . 27477 1 696 . 1 1 51 51 THR N N 15 103.1105 0.0000 . 1 . . 20911 . . 832 THR N . 27477 1 697 . 1 1 52 52 GLY H H 1 8.5523 0.0000 . 1 . . 18848 . . 833 GLY H . 27477 1 698 . 1 1 52 52 GLY HA2 H 1 4.4570 0.0000 . 2 . . . . . 833 GLY HA2 . 27477 1 699 . 1 1 52 52 GLY HA3 H 1 3.9150 0.0000 . 2 . . . . . 833 GLY HA3 . 27477 1 700 . 1 1 52 52 GLY C C 13 173.2746 0.0000 . 1 . . 20370 . . 833 GLY C . 27477 1 701 . 1 1 52 52 GLY CA C 13 45.3746 0.0000 . 1 . . 19725 . . 833 GLY CA . 27477 1 702 . 1 1 52 52 GLY N N 15 111.9377 0.0000 . 1 . . 18850 . . 833 GLY N . 27477 1 703 . 1 1 53 53 THR H H 1 8.0617 0.0000 . 1 . . 20878 . . 834 THR H . 27477 1 704 . 1 1 53 53 THR HA H 1 4.8330 0.0000 . 1 . . . . . 834 THR HA . 27477 1 705 . 1 1 53 53 THR HB H 1 4.1710 0.0000 . 1 . . . . . 834 THR HB . 27477 1 706 . 1 1 53 53 THR HG21 H 1 1.1550 0.0000 . 1 . . . . . 834 THR HG21 . 27477 1 707 . 1 1 53 53 THR HG22 H 1 1.1550 0.0000 . 1 . . . . . 834 THR HG21 . 27477 1 708 . 1 1 53 53 THR HG23 H 1 1.1550 0.0000 . 1 . . . . . 834 THR HG21 . 27477 1 709 . 1 1 53 53 THR C C 13 170.7296 0.0000 . 1 . . 20043 . . 834 THR C . 27477 1 710 . 1 1 53 53 THR CA C 13 59.6072 0.0000 . 1 . . 19704 . . 834 THR CA . 27477 1 711 . 1 1 53 53 THR CB C 13 69.9457 0.0000 . 1 . . 17601 . . 834 THR CB . 27477 1 712 . 1 1 53 53 THR CG2 C 13 20.0830 0.0000 . 1 . . . . . 834 THR CG2 . 27477 1 713 . 1 1 53 53 THR N N 15 114.9332 0.0000 . 1 . . 20879 . . 834 THR N . 27477 1 714 . 1 1 54 54 SER H H 1 8.1715 0.0000 . 1 . . 18590 . . 835 SER H . 27477 1 715 . 1 1 54 54 SER HA H 1 4.4760 0.0000 . 1 . . . . . 835 SER HA . 27477 1 716 . 1 1 54 54 SER HB2 H 1 4.1210 0.0000 . 2 . . . . . 835 SER HB2 . 27477 1 717 . 1 1 54 54 SER HB3 H 1 3.8360 0.0000 . 2 . . . . . 835 SER HB3 . 27477 1 718 . 1 1 54 54 SER C C 13 172.9314 0.0000 . 1 . . 20334 . . 835 SER C . 27477 1 719 . 1 1 54 54 SER CA C 13 57.6551 0.0000 . 1 . . 19305 . . 835 SER CA . 27477 1 720 . 1 1 54 54 SER CB C 13 64.0814 0.0000 . 1 . . 18600 . . 835 SER CB . 27477 1 721 . 1 1 54 54 SER N N 15 116.6061 0.0000 . 1 . . 18592 . . 835 SER N . 27477 1 722 . 1 1 55 55 ARG H H 1 7.7521 0.0000 . 1 . . 20784 . . 836 ARG H . 27477 1 723 . 1 1 55 55 ARG HA H 1 4.3290 0.0000 . 1 . . . . . 836 ARG HA . 27477 1 724 . 1 1 55 55 ARG HB2 H 1 1.6930 0.0000 . 2 . . . . . 836 ARG HB2 . 27477 1 725 . 1 1 55 55 ARG HB3 H 1 1.6290 0.0000 . 2 . . . . . 836 ARG HB3 . 27477 1 726 . 1 1 55 55 ARG HG2 H 1 1.5580 0.0000 . 2 . . . . . 836 ARG HG2 . 27477 1 727 . 1 1 55 55 ARG HG3 H 1 1.5060 0.0000 . 2 . . . . . 836 ARG HG3 . 27477 1 728 . 1 1 55 55 ARG HD2 H 1 3.1450 0.0000 . 2 . . . . . 836 ARG HD2 . 27477 1 729 . 1 1 55 55 ARG HD3 H 1 3.1450 0.0000 . 2 . . . . . 836 ARG HD3 . 27477 1 730 . 1 1 55 55 ARG C C 13 175.3439 0.0000 . 1 . . 20250 . . 836 ARG C . 27477 1 731 . 1 1 55 55 ARG CA C 13 55.0637 0.0000 . 1 . . 19500 . . 836 ARG CA . 27477 1 732 . 1 1 55 55 ARG CB C 13 31.7000 0.0000 . 1 . . 18672 . . 836 ARG CB . 27477 1 733 . 1 1 55 55 ARG CG C 13 26.8200 0.0000 . 1 . . . . . 836 ARG CG . 27477 1 734 . 1 1 55 55 ARG CD C 13 43.2270 0.0000 . 1 . . . . . 836 ARG CD . 27477 1 735 . 1 1 55 55 ARG N N 15 120.9680 0.0000 . 1 . . 20785 . . 836 ARG N . 27477 1 736 . 1 1 56 56 LEU H H 1 8.2888 0.0000 . 1 . . 20766 . . 837 LEU H . 27477 1 737 . 1 1 56 56 LEU HA H 1 4.3728 0.0000 . 1 . . . . . 837 LEU HA . 27477 1 738 . 1 1 56 56 LEU HB2 H 1 1.3151 0.0000 . 2 . . . . . 837 LEU HB2 . 27477 1 739 . 1 1 56 56 LEU HB3 H 1 1.0382 0.0000 . 2 . . . . . 837 LEU HB3 . 27477 1 740 . 1 1 56 56 LEU HG H 1 1.1693 0.0000 . 1 . . . . . 837 LEU HG . 27477 1 741 . 1 1 56 56 LEU HD11 H 1 0.0402 0.0000 . 2 . . . . . 837 LEU HD11 . 27477 1 742 . 1 1 56 56 LEU HD12 H 1 0.0402 0.0000 . 2 . . . . . 837 LEU HD11 . 27477 1 743 . 1 1 56 56 LEU HD13 H 1 0.0402 0.0000 . 2 . . . . . 837 LEU HD11 . 27477 1 744 . 1 1 56 56 LEU HD21 H 1 0.3240 0.0000 . 2 . . . . . 837 LEU HD21 . 27477 1 745 . 1 1 56 56 LEU HD22 H 1 0.3240 0.0000 . 2 . . . . . 837 LEU HD21 . 27477 1 746 . 1 1 56 56 LEU HD23 H 1 0.3240 0.0000 . 2 . . . . . 837 LEU HD21 . 27477 1 747 . 1 1 56 56 LEU C C 13 175.0998 0.0000 . 1 . . 20139 . . 837 LEU C . 27477 1 748 . 1 1 56 56 LEU CA C 13 51.8323 0.0000 . 1 . . 18969 . . 837 LEU CA . 27477 1 749 . 1 1 56 56 LEU CB C 13 43.2922 0.0000 . 1 . . 18279 . . 837 LEU CB . 27477 1 750 . 1 1 56 56 LEU CG C 13 26.4685 0.0000 . 1 . . . . . 837 LEU CG . 27477 1 751 . 1 1 56 56 LEU CD1 C 13 23.3950 0.0000 . 2 . . . . . 837 LEU CD1 . 27477 1 752 . 1 1 56 56 LEU CD2 C 13 25.6869 0.0000 . 2 . . . . . 837 LEU CD2 . 27477 1 753 . 1 1 56 56 LEU N N 15 125.4541 0.0000 . 1 . . 20767 . . 837 LEU N . 27477 1 754 . 1 1 57 57 PRO HA H 1 4.5030 0.0000 . 1 . . . . . 838 PRO HA . 27477 1 755 . 1 1 57 57 PRO HB2 H 1 2.3340 0.0000 . 2 . . . . . 838 PRO HB2 . 27477 1 756 . 1 1 57 57 PRO HB3 H 1 1.9360 0.0000 . 2 . . . . . 838 PRO HB3 . 27477 1 757 . 1 1 57 57 PRO HG2 H 1 1.7472 0.0000 . 2 . . . . . 838 PRO HG2 . 27477 1 758 . 1 1 57 57 PRO HG3 H 1 1.6897 0.0000 . 2 . . . . . 838 PRO HG3 . 27477 1 759 . 1 1 57 57 PRO HD2 H 1 3.5520 0.0000 . 2 . . . . . 838 PRO HD2 . 27477 1 760 . 1 1 57 57 PRO HD3 H 1 2.9500 0.0000 . 2 . . . . . 838 PRO HD3 . 27477 1 761 . 1 1 57 57 PRO C C 13 178.0210 0.0000 . 1 . . 19854 . . 838 PRO C . 27477 1 762 . 1 1 57 57 PRO CA C 13 61.9850 0.0000 . 1 . . 17862 . . 838 PRO CA . 27477 1 763 . 1 1 57 57 PRO CB C 13 32.1360 0.0000 . 1 . . 17289 . . 838 PRO CB . 27477 1 764 . 1 1 57 57 PRO CG C 13 27.2350 0.0000 . 1 . . . . . 838 PRO CG . 27477 1 765 . 1 1 57 57 PRO CD C 13 50.1150 0.0000 . 1 . . . . . 838 PRO CD . 27477 1 766 . 1 1 58 58 VAL H H 1 8.6870 0.0000 . 1 . . 19853 . . 839 VAL H . 27477 1 767 . 1 1 58 58 VAL HA H 1 3.7540 0.0000 . 1 . . . . . 839 VAL HA . 27477 1 768 . 1 1 58 58 VAL HB H 1 2.0340 0.0000 . 1 . . . . . 839 VAL HB . 27477 1 769 . 1 1 58 58 VAL HG11 H 1 0.9580 0.0000 . 2 . . . . . 839 VAL HG11 . 27477 1 770 . 1 1 58 58 VAL HG12 H 1 0.9580 0.0000 . 2 . . . . . 839 VAL HG11 . 27477 1 771 . 1 1 58 58 VAL HG13 H 1 0.9580 0.0000 . 2 . . . . . 839 VAL HG11 . 27477 1 772 . 1 1 58 58 VAL HG21 H 1 1.0300 0.0000 . 2 . . . . . 839 VAL HG21 . 27477 1 773 . 1 1 58 58 VAL HG22 H 1 1.0300 0.0000 . 2 . . . . . 839 VAL HG21 . 27477 1 774 . 1 1 58 58 VAL HG23 H 1 1.0300 0.0000 . 2 . . . . . 839 VAL HG21 . 27477 1 775 . 1 1 58 58 VAL C C 13 177.6390 0.0000 . 1 . . . . . 839 VAL C . 27477 1 776 . 1 1 58 58 VAL CA C 13 65.6010 0.0000 . 1 . . 18858 . . 839 VAL CA . 27477 1 777 . 1 1 58 58 VAL CB C 13 31.3700 0.0000 . 1 . . . . . 839 VAL CB . 27477 1 778 . 1 1 58 58 VAL CG1 C 13 20.8240 0.0000 . 2 . . . . . 839 VAL CG1 . 27477 1 779 . 1 1 58 58 VAL CG2 C 13 21.4920 0.0000 . 2 . . . . . 839 VAL CG2 . 27477 1 780 . 1 1 58 58 VAL N N 15 123.0410 0.0000 . 1 . . 19855 . . 839 VAL N . 27477 1 781 . 1 1 59 59 GLY H H 1 8.6110 0.0000 . 1 . . 19421 . . 840 GLY H . 27477 1 782 . 1 1 59 59 GLY HA2 H 1 4.0370 0.0000 . 2 . . . . . 840 GLY HA2 . 27477 1 783 . 1 1 59 59 GLY HA3 H 1 4.0370 0.0000 . 2 . . . . . 840 GLY HA3 . 27477 1 784 . 1 1 59 59 GLY C C 13 174.8170 0.0000 . 1 . . 20394 . . 840 GLY C . 27477 1 785 . 1 1 59 59 GLY CA C 13 44.4780 0.0000 . 1 . . 17727 . . 840 GLY CA . 27477 1 786 . 1 1 59 59 GLY N N 15 107.9710 0.0000 . 1 . . 19423 . . 840 GLY N . 27477 1 787 . 1 1 60 60 GLY H H 1 7.9080 0.0000 . 1 . . 20906 . . 841 GLY H . 27477 1 788 . 1 1 60 60 GLY HA2 H 1 4.4000 0.0000 . 2 . . . . . 841 GLY HA2 . 27477 1 789 . 1 1 60 60 GLY HA3 H 1 3.3570 0.0000 . 2 . . . . . 841 GLY HA3 . 27477 1 790 . 1 1 60 60 GLY C C 13 174.2500 0.0000 . 1 . . 20397 . . 841 GLY C . 27477 1 791 . 1 1 60 60 GLY CA C 13 44.6470 0.0000 . 1 . . 19626 . . 841 GLY CA . 27477 1 792 . 1 1 60 60 GLY N N 15 108.0800 0.0000 . 1 . . 20907 . . 841 GLY N . 27477 1 793 . 1 1 61 61 PHE H H 1 9.4410 0.0000 . 1 . . 19127 . . 842 PHE H . 27477 1 794 . 1 1 61 61 PHE HA H 1 3.7640 0.0000 . 1 . . . . . 842 PHE HA . 27477 1 795 . 1 1 61 61 PHE HB2 H 1 3.3870 0.0000 . 2 . . . . . 842 PHE HB2 . 27477 1 796 . 1 1 61 61 PHE HB3 H 1 2.8190 0.0000 . 2 . . . . . 842 PHE HB3 . 27477 1 797 . 1 1 61 61 PHE HD1 H 1 7.4707 0.0000 . 3 . . . . . 842 PHE HD1 . 27477 1 798 . 1 1 61 61 PHE HD2 H 1 7.4707 0.0000 . 3 . . . . . 842 PHE HD2 . 27477 1 799 . 1 1 61 61 PHE HE1 H 1 6.5461 0.0000 . 3 . . . . . 842 PHE HE1 . 27477 1 800 . 1 1 61 61 PHE HE2 H 1 6.5461 0.0000 . 3 . . . . . 842 PHE HE2 . 27477 1 801 . 1 1 61 61 PHE HZ H 1 5.5227 0.0000 . 1 . . . . . 842 PHE HZ . 27477 1 802 . 1 1 61 61 PHE C C 13 178.5670 0.0000 . 1 . . 20274 . . 842 PHE C . 27477 1 803 . 1 1 61 61 PHE CA C 13 63.1990 0.0000 . 1 . . 19131 . . 842 PHE CA . 27477 1 804 . 1 1 61 61 PHE CB C 13 39.1680 0.0000 . 1 . . 18762 . . 842 PHE CB . 27477 1 805 . 1 1 61 61 PHE CD1 C 13 131.0397 0.0000 . 3 . . . . . 842 PHE CD1 . 27477 1 806 . 1 1 61 61 PHE CD2 C 13 131.0397 0.0000 . 3 . . . . . 842 PHE CD2 . 27477 1 807 . 1 1 61 61 PHE CE1 C 13 130.6455 0.0000 . 3 . . . . . 842 PHE CE1 . 27477 1 808 . 1 1 61 61 PHE CE2 C 13 130.6455 0.0000 . 3 . . . . . 842 PHE CE2 . 27477 1 809 . 1 1 61 61 PHE CZ C 13 128.5517 0.0000 . 1 . . . . . 842 PHE CZ . 27477 1 810 . 1 1 61 61 PHE N N 15 118.8870 0.0000 . 1 . . 19129 . . 842 PHE N . 27477 1 811 . 1 1 62 62 ALA H H 1 9.3620 0.0000 . 1 . . 18686 . . 843 ALA H . 27477 1 812 . 1 1 62 62 ALA HA H 1 3.4770 0.0000 . 1 . . . . . 843 ALA HA . 27477 1 813 . 1 1 62 62 ALA HB1 H 1 0.7640 0.0000 . 1 . . . . . 843 ALA HB1 . 27477 1 814 . 1 1 62 62 ALA HB2 H 1 0.7640 0.0000 . 1 . . . . . 843 ALA HB1 . 27477 1 815 . 1 1 62 62 ALA HB3 H 1 0.7640 0.0000 . 1 . . . . . 843 ALA HB1 . 27477 1 816 . 1 1 62 62 ALA C C 13 178.7610 0.0000 . 1 . . 20142 . . 843 ALA C . 27477 1 817 . 1 1 62 62 ALA CA C 13 55.2240 0.0000 . 1 . . 19740 . . 843 ALA CA . 27477 1 818 . 1 1 62 62 ALA CB C 13 18.1700 0.0000 . 1 . . 18303 . . 843 ALA CB . 27477 1 819 . 1 1 62 62 ALA N N 15 123.7100 0.0000 . 1 . . 18688 . . 843 ALA N . 27477 1 820 . 1 1 63 63 ASP H H 1 7.1480 0.0000 . 1 . . 20888 . . 844 ASP H . 27477 1 821 . 1 1 63 63 ASP HA H 1 4.7890 0.0000 . 1 . . . . . 844 ASP HA . 27477 1 822 . 1 1 63 63 ASP HB2 H 1 2.9370 0.0000 . 2 . . . . . 844 ASP HB2 . 27477 1 823 . 1 1 63 63 ASP HB3 H 1 2.1280 0.0000 . 2 . . . . . 844 ASP HB3 . 27477 1 824 . 1 1 63 63 ASP C C 13 175.1070 0.0000 . 1 . . 20355 . . 844 ASP C . 27477 1 825 . 1 1 63 63 ASP CA C 13 53.2270 0.0000 . 1 . . 18198 . . 844 ASP CA . 27477 1 826 . 1 1 63 63 ASP CB C 13 41.1280 0.0000 . 1 . . 17463 . . 844 ASP CB . 27477 1 827 . 1 1 63 63 ASP N N 15 114.6810 0.0000 . 1 . . 20889 . . 844 ASP N . 27477 1 828 . 1 1 64 64 LEU H H 1 6.6830 0.0000 . 1 . . 20836 . . 845 LEU H . 27477 1 829 . 1 1 64 64 LEU HA H 1 3.9518 0.0000 . 1 . . . . . 845 LEU HA . 27477 1 830 . 1 1 64 64 LEU HB2 H 1 1.9546 0.0000 . 2 . . . . . 845 LEU HB2 . 27477 1 831 . 1 1 64 64 LEU HB3 H 1 1.6959 0.0000 . 2 . . . . . 845 LEU HB3 . 27477 1 832 . 1 1 64 64 LEU HG H 1 1.8466 0.0000 . 1 . . . . . 845 LEU HG . 27477 1 833 . 1 1 64 64 LEU HD11 H 1 1.0766 0.0000 . 2 . . . . . 845 LEU HD11 . 27477 1 834 . 1 1 64 64 LEU HD12 H 1 1.0766 0.0000 . 2 . . . . . 845 LEU HD11 . 27477 1 835 . 1 1 64 64 LEU HD13 H 1 1.0766 0.0000 . 2 . . . . . 845 LEU HD11 . 27477 1 836 . 1 1 64 64 LEU HD21 H 1 1.0025 0.0000 . 2 . . . . . 845 LEU HD21 . 27477 1 837 . 1 1 64 64 LEU HD22 H 1 1.0025 0.0000 . 2 . . . . . 845 LEU HD21 . 27477 1 838 . 1 1 64 64 LEU HD23 H 1 1.0025 0.0000 . 2 . . . . . 845 LEU HD21 . 27477 1 839 . 1 1 64 64 LEU C C 13 176.6510 0.0000 . 1 . . 20454 . . 845 LEU C . 27477 1 840 . 1 1 64 64 LEU CA C 13 56.8460 0.0000 . 1 . . 17847 . . 845 LEU CA . 27477 1 841 . 1 1 64 64 LEU CB C 13 42.9870 0.0000 . 1 . . 18363 . . 845 LEU CB . 27477 1 842 . 1 1 64 64 LEU CG C 13 27.5058 0.0000 . 1 . . . . . 845 LEU CG . 27477 1 843 . 1 1 64 64 LEU CD1 C 13 24.1807 0.0000 . 2 . . . . . 845 LEU CD1 . 27477 1 844 . 1 1 64 64 LEU CD2 C 13 25.1172 0.0000 . 2 . . . . . 845 LEU CD2 . 27477 1 845 . 1 1 64 64 LEU N N 15 119.9860 0.0000 . 1 . . 20837 . . 845 LEU N . 27477 1 846 . 1 1 65 65 MET H H 1 9.0330 0.0000 . 1 . . 20453 . . 846 MET H . 27477 1 847 . 1 1 65 65 MET HA H 1 4.8330 0.0000 . 1 . . . . . 846 MET HA . 27477 1 848 . 1 1 65 65 MET HB2 H 1 2.0510 0.0000 . 2 . . . . . 846 MET HB2 . 27477 1 849 . 1 1 65 65 MET HB3 H 1 2.0510 0.0000 . 2 . . . . . 846 MET HB3 . 27477 1 850 . 1 1 65 65 MET HG2 H 1 2.7440 0.0000 . 2 . . . . . 846 MET HG2 . 27477 1 851 . 1 1 65 65 MET HG3 H 1 2.7120 0.0000 . 2 . . . . . 846 MET HG3 . 27477 1 852 . 1 1 65 65 MET HE1 H 1 2.0297 0.0000 . 1 . . . . . 846 MET HE1 . 27477 1 853 . 1 1 65 65 MET HE2 H 1 2.0297 0.0000 . 1 . . . . . 846 MET HE1 . 27477 1 854 . 1 1 65 65 MET HE3 H 1 2.0297 0.0000 . 1 . . . . . 846 MET HE1 . 27477 1 855 . 1 1 65 65 MET C C 13 177.3680 0.0000 . 1 . . 20664 . . 846 MET C . 27477 1 856 . 1 1 65 65 MET CA C 13 53.9560 0.0000 . 1 . . 18210 . . 846 MET CA . 27477 1 857 . 1 1 65 65 MET CB C 13 34.4260 0.0000 . 1 . . 18300 . . 846 MET CB . 27477 1 858 . 1 1 65 65 MET CG C 13 31.9540 0.0000 . 1 . . . . . 846 MET CG . 27477 1 859 . 1 1 65 65 MET CE C 13 16.7937 0.0000 . 1 . . . . . 846 MET CE . 27477 1 860 . 1 1 65 65 MET N N 15 123.5390 0.0000 . 1 . . 20455 . . 846 MET N . 27477 1 861 . 1 1 66 66 GLY H H 1 8.6080 0.0000 . 1 . . 18842 . . 847 GLY H . 27477 1 862 . 1 1 66 66 GLY HA2 H 1 4.8210 0.0000 . 2 . . . . . 847 GLY HA2 . 27477 1 863 . 1 1 66 66 GLY HA3 H 1 3.8560 0.0000 . 2 . . . . . 847 GLY HA3 . 27477 1 864 . 1 1 66 66 GLY C C 13 175.1480 0.0000 . 1 . . 20667 . . 847 GLY C . 27477 1 865 . 1 1 66 66 GLY CA C 13 43.7250 0.0000 . 1 . . 17592 . . 847 GLY CA . 27477 1 866 . 1 1 66 66 GLY N N 15 112.5070 0.0000 . 1 . . 18844 . . 847 GLY N . 27477 1 867 . 1 1 67 67 SER H H 1 8.5790 0.0000 . 1 . . 20856 . . 848 SER H . 27477 1 868 . 1 1 67 67 SER HA H 1 4.2410 0.0000 . 1 . . . . . 848 SER HA . 27477 1 869 . 1 1 67 67 SER HB2 H 1 3.8560 0.0000 . 2 . . . . . 848 SER HB2 . 27477 1 870 . 1 1 67 67 SER HB3 H 1 3.8560 0.0000 . 2 . . . . . 848 SER HB3 . 27477 1 871 . 1 1 67 67 SER C C 13 175.5430 0.0000 . 1 . . . . . 848 SER C . 27477 1 872 . 1 1 67 67 SER CA C 13 61.2180 0.0000 . 1 . . 18123 . . 848 SER CA . 27477 1 873 . 1 1 67 67 SER CB C 13 63.2060 0.0000 . 1 . . . . . 848 SER CB . 27477 1 874 . 1 1 67 67 SER N N 15 116.1570 0.0000 . 1 . . 20857 . . 848 SER N . 27477 1 875 . 1 1 68 68 ASN H H 1 8.8390 0.0000 . 1 . . 20303 . . 849 ASN H . 27477 1 876 . 1 1 68 68 ASN HA H 1 5.0080 0.0000 . 1 . . . . . 849 ASN HA . 27477 1 877 . 1 1 68 68 ASN HB2 H 1 2.9470 0.0000 . 2 . . . . . 849 ASN HB2 . 27477 1 878 . 1 1 68 68 ASN HB3 H 1 2.6840 0.0000 . 2 . . . . . 849 ASN HB3 . 27477 1 879 . 1 1 68 68 ASN HD21 H 1 7.5650 0.0000 . 2 . . . . . 849 ASN HD21 . 27477 1 880 . 1 1 68 68 ASN HD22 H 1 6.9260 0.0000 . 2 . . . . . 849 ASN HD22 . 27477 1 881 . 1 1 68 68 ASN C C 13 174.5020 0.0000 . 1 . . 20304 . . 849 ASN C . 27477 1 882 . 1 1 68 68 ASN CA C 13 52.5760 0.0000 . 1 . . 18237 . . 849 ASN CA . 27477 1 883 . 1 1 68 68 ASN CB C 13 39.3550 0.0000 . 1 . . 18426 . . 849 ASN CB . 27477 1 884 . 1 1 68 68 ASN CG C 13 177.7560 0.0000 . 1 . . . . . 849 ASN CG . 27477 1 885 . 1 1 68 68 ASN N N 15 117.9960 0.0000 . 1 . . 20305 . . 849 ASN N . 27477 1 886 . 1 1 68 68 ASN ND2 N 15 112.4440 0.0000 . 1 . . . . . 849 ASN ND2 . 27477 1 887 . 1 1 69 69 GLY H H 1 7.4990 0.0000 . 1 . . 20904 . . 850 GLY H . 27477 1 888 . 1 1 69 69 GLY HA2 H 1 4.5770 0.0000 . 2 . . . . . 850 GLY HA2 . 27477 1 889 . 1 1 69 69 GLY HA3 H 1 3.8240 0.0000 . 2 . . . . . 850 GLY HA3 . 27477 1 890 . 1 1 69 69 GLY C C 13 170.6770 0.0000 . 1 . . . . . 850 GLY C . 27477 1 891 . 1 1 69 69 GLY CA C 13 44.4250 0.0000 . 1 . . 19416 . . 850 GLY CA . 27477 1 892 . 1 1 69 69 GLY N N 15 108.0570 0.0000 . 1 . . 20905 . . 850 GLY N . 27477 1 893 . 1 1 70 70 PRO HA H 1 4.7250 0.0000 . 1 . . . . . 851 PRO HA . 27477 1 894 . 1 1 70 70 PRO HB2 H 1 2.4520 0.0000 . 2 . . . . . 851 PRO HB2 . 27477 1 895 . 1 1 70 70 PRO HB3 H 1 1.9870 0.0000 . 2 . . . . . 851 PRO HB3 . 27477 1 896 . 1 1 70 70 PRO HG2 H 1 2.1770 0.0000 . 2 . . . . . 851 PRO HG2 . 27477 1 897 . 1 1 70 70 PRO HG3 H 1 1.9760 0.0000 . 2 . . . . . 851 PRO HG3 . 27477 1 898 . 1 1 70 70 PRO HD2 H 1 3.6360 0.0000 . 2 . . . . . 851 PRO HD2 . 27477 1 899 . 1 1 70 70 PRO HD3 H 1 3.6360 0.0000 . 2 . . . . . 851 PRO HD3 . 27477 1 900 . 1 1 70 70 PRO C C 13 176.9471 0.0000 . 1 . . 21742 . . 851 PRO C . 27477 1 901 . 1 1 70 70 PRO CA C 13 64.6019 0.0000 . 1 . . 21732 . . 851 PRO CA . 27477 1 902 . 1 1 70 70 PRO CB C 13 32.1465 0.0000 . 1 . . 21738 . . 851 PRO CB . 27477 1 903 . 1 1 70 70 PRO CG C 13 27.5980 0.0000 . 1 . . . . . 851 PRO CG . 27477 1 904 . 1 1 70 70 PRO CD C 13 49.6590 0.0000 . 1 . . . . . 851 PRO CD . 27477 1 905 . 1 1 71 71 GLN H H 1 8.4333 0.0000 . 1 . . 20764 . . 852 GLN H . 27477 1 906 . 1 1 71 71 GLN HA H 1 4.4460 0.0000 . 1 . . . . . 852 GLN HA . 27477 1 907 . 1 1 71 71 GLN HB2 H 1 2.0457 0.0000 . 2 . . . . . 852 GLN HB2 . 27477 1 908 . 1 1 71 71 GLN HB3 H 1 1.7949 0.0000 . 2 . . . . . 852 GLN HB3 . 27477 1 909 . 1 1 71 71 GLN HG2 H 1 2.3408 0.0000 . 2 . . . . . 852 GLN HG2 . 27477 1 910 . 1 1 71 71 GLN HG3 H 1 2.2461 0.0000 . 2 . . . . . 852 GLN HG3 . 27477 1 911 . 1 1 71 71 GLN HE21 H 1 7.7090 0.0000 . 2 . . . . . 852 GLN HE21 . 27477 1 912 . 1 1 71 71 GLN HE22 H 1 6.8150 0.0000 . 2 . . . . . 852 GLN HE22 . 27477 1 913 . 1 1 71 71 GLN C C 13 173.1542 0.0000 . 1 . . . . . 852 GLN C . 27477 1 914 . 1 1 71 71 GLN CA C 13 55.6658 0.0000 . 1 . . 21733 . . 852 GLN CA . 27477 1 915 . 1 1 71 71 GLN CB C 13 29.9808 0.0000 . 1 . . 21749 . . 852 GLN CB . 27477 1 916 . 1 1 71 71 GLN CG C 13 34.3240 0.0000 . 1 . . . . . 852 GLN CG . 27477 1 917 . 1 1 71 71 GLN CD C 13 179.9770 0.0000 . 1 . . . . . 852 GLN CD . 27477 1 918 . 1 1 71 71 GLN N N 15 125.3392 0.0000 . 1 . . 20765 . . 852 GLN N . 27477 1 919 . 1 1 71 71 GLN NE2 N 15 112.9030 0.0000 . 1 . . . . . 852 GLN NE2 . 27477 1 920 . 1 1 72 72 LYS H H 1 8.5206 0.0000 . 1 . . 17819 . . 853 LYS H . 27477 1 921 . 1 1 72 72 LYS HA H 1 4.3273 0.0000 . 1 . . . . . 853 LYS HA . 27477 1 922 . 1 1 72 72 LYS HB2 H 1 2.4437 0.0000 . 2 . . . . . 853 LYS HB2 . 27477 1 923 . 1 1 72 72 LYS HB3 H 1 2.4437 0.0000 . 2 . . . . . 853 LYS HB3 . 27477 1 924 . 1 1 72 72 LYS HG2 H 1 1.6702 0.0000 . 2 . . . . . 853 LYS HG2 . 27477 1 925 . 1 1 72 72 LYS HG3 H 1 1.6702 0.0000 . 2 . . . . . 853 LYS HG3 . 27477 1 926 . 1 1 72 72 LYS HD2 H 1 1.9894 0.0000 . 2 . . . . . 853 LYS HD2 . 27477 1 927 . 1 1 72 72 LYS HD3 H 1 1.9894 0.0000 . 2 . . . . . 853 LYS HD3 . 27477 1 928 . 1 1 72 72 LYS HE2 H 1 3.1976 0.0000 . 2 . . . . . 853 LYS HE2 . 27477 1 929 . 1 1 72 72 LYS HE3 H 1 3.1976 0.0000 . 2 . . . . . 853 LYS HE3 . 27477 1 930 . 1 1 72 72 LYS C C 13 176.0090 0.0000 . 1 . . 21756 . . 853 LYS C . 27477 1 931 . 1 1 72 72 LYS CA C 13 58.1206 0.0000 . 1 . . 21744 . . 853 LYS CA . 27477 1 932 . 1 1 72 72 LYS CB C 13 33.2884 0.0000 . 1 . . 21747 . . 853 LYS CB . 27477 1 933 . 1 1 72 72 LYS CG C 13 27.2120 0.0000 . 1 . . . . . 853 LYS CG . 27477 1 934 . 1 1 72 72 LYS CD C 13 29.5640 0.0000 . 1 . . . . . 853 LYS CD . 27477 1 935 . 1 1 72 72 LYS CE C 13 42.3860 0.0000 . 1 . . . . . 853 LYS CE . 27477 1 936 . 1 1 72 72 LYS N N 15 126.9334 0.0000 . 1 . . 17821 . . 853 LYS N . 27477 1 937 . 1 1 73 73 PHE H H 1 9.4042 0.0000 . 1 . . 20189 . . 854 PHE H . 27477 1 938 . 1 1 73 73 PHE HA H 1 4.8340 0.0000 . 1 . . . . . 854 PHE HA . 27477 1 939 . 1 1 73 73 PHE HB2 H 1 3.3294 0.0000 . 2 . . . . . 854 PHE HB2 . 27477 1 940 . 1 1 73 73 PHE HB3 H 1 3.5470 0.0000 . 2 . . . . . 854 PHE HB3 . 27477 1 941 . 1 1 73 73 PHE HD1 H 1 7.3888 0.0000 . 3 . . . . . 854 PHE HD1 . 27477 1 942 . 1 1 73 73 PHE HD2 H 1 7.3888 0.0000 . 3 . . . . . 854 PHE HD2 . 27477 1 943 . 1 1 73 73 PHE HE1 H 1 7.0619 0.0000 . 3 . . . . . 854 PHE HE1 . 27477 1 944 . 1 1 73 73 PHE HE2 H 1 7.0619 0.0000 . 3 . . . . . 854 PHE HE2 . 27477 1 945 . 1 1 73 73 PHE C C 13 173.7728 0.0000 . 1 . . 21791 . . 854 PHE C . 27477 1 946 . 1 1 73 73 PHE CA C 13 58.8235 0.0000 . 1 . . 21777 . . 854 PHE CA . 27477 1 947 . 1 1 73 73 PHE CB C 13 40.2910 0.0000 . 1 . . 21783 . . 854 PHE CB . 27477 1 948 . 1 1 73 73 PHE CD1 C 13 132.3447 0.0000 . 3 . . . . . 854 PHE CD1 . 27477 1 949 . 1 1 73 73 PHE CD2 C 13 132.3447 0.0000 . 3 . . . . . 854 PHE CD2 . 27477 1 950 . 1 1 73 73 PHE CE1 C 13 131.3963 0.0000 . 3 . . . . . 854 PHE CE1 . 27477 1 951 . 1 1 73 73 PHE CE2 C 13 131.3963 0.0000 . 3 . . . . . 854 PHE CE2 . 27477 1 952 . 1 1 73 73 PHE N N 15 122.9976 0.0000 . 1 . . 20191 . . 854 PHE N . 27477 1 953 . 1 1 74 74 SER H H 1 8.4848 0.0000 . 1 . . 18719 . . 855 SER H . 27477 1 954 . 1 1 74 74 SER HA H 1 5.8690 0.0000 . 1 . . . . . 855 SER HA . 27477 1 955 . 1 1 74 74 SER HB2 H 1 3.5870 0.0000 . 2 . . . . . 855 SER HB2 . 27477 1 956 . 1 1 74 74 SER HB3 H 1 3.4370 0.0000 . 2 . . . . . 855 SER HB3 . 27477 1 957 . 1 1 74 74 SER C C 13 172.3697 0.0000 . 1 . . 21793 . . 855 SER C . 27477 1 958 . 1 1 74 74 SER CA C 13 55.6817 0.0000 . 1 . . 21789 . . 855 SER CA . 27477 1 959 . 1 1 74 74 SER CB C 13 67.6450 0.0000 . 1 . . 21782 . . 855 SER CB . 27477 1 960 . 1 1 74 74 SER N N 15 121.5369 0.0000 . 1 . . 18721 . . 855 SER N . 27477 1 961 . 1 1 75 75 ILE H H 1 8.2643 0.0000 . 1 . . 20540 . . 856 ILE H . 27477 1 962 . 1 1 75 75 ILE HA H 1 5.1940 0.0000 . 1 . . . . . 856 ILE HA . 27477 1 963 . 1 1 75 75 ILE HB H 1 1.7150 0.0000 . 1 . . . . . 856 ILE HB . 27477 1 964 . 1 1 75 75 ILE HG12 H 1 1.4270 0.0000 . 2 . . . . . 856 ILE HG12 . 27477 1 965 . 1 1 75 75 ILE HG13 H 1 1.4270 0.0000 . 2 . . . . . 856 ILE HG13 . 27477 1 966 . 1 1 75 75 ILE HG21 H 1 0.7370 0.0000 . 1 . . . . . 856 ILE HG21 . 27477 1 967 . 1 1 75 75 ILE HG22 H 1 0.7370 0.0000 . 1 . . . . . 856 ILE HG21 . 27477 1 968 . 1 1 75 75 ILE HG23 H 1 0.7370 0.0000 . 1 . . . . . 856 ILE HG21 . 27477 1 969 . 1 1 75 75 ILE HD11 H 1 0.0710 0.0000 . 1 . . . . . 856 ILE HD11 . 27477 1 970 . 1 1 75 75 ILE HD12 H 1 0.0710 0.0000 . 1 . . . . . 856 ILE HD11 . 27477 1 971 . 1 1 75 75 ILE HD13 H 1 0.0710 0.0000 . 1 . . . . . 856 ILE HD11 . 27477 1 972 . 1 1 75 75 ILE C C 13 174.5976 0.0000 . 1 . . 19806 . . 856 ILE C . 27477 1 973 . 1 1 75 75 ILE CA C 13 60.2644 0.0000 . 1 . . 21062 . . 856 ILE CA . 27477 1 974 . 1 1 75 75 ILE CB C 13 41.1137 0.0000 . 1 . . 17181 . . 856 ILE CB . 27477 1 975 . 1 1 75 75 ILE CG1 C 13 27.5520 0.0000 . 1 . . . . . 856 ILE CG1 . 27477 1 976 . 1 1 75 75 ILE CG2 C 13 19.9350 0.0000 . 1 . . . . . 856 ILE CG2 . 27477 1 977 . 1 1 75 75 ILE CD1 C 13 12.9400 0.0000 . 1 . . . . . 856 ILE CD1 . 27477 1 978 . 1 1 75 75 ILE N N 15 119.5052 0.0000 . 1 . . 20542 . . 856 ILE N . 27477 1 979 . 1 1 76 76 GLU H H 1 9.4327 0.0000 . 1 . . 18632 . . 857 GLU H . 27477 1 980 . 1 1 76 76 GLU HA H 1 5.6675 0.0000 . 1 . . . . . 857 GLU HA . 27477 1 981 . 1 1 76 76 GLU HB2 H 1 2.0833 0.0000 . 2 . . . . . 857 GLU HB2 . 27477 1 982 . 1 1 76 76 GLU HB3 H 1 1.6800 0.0000 . 2 . . . . . 857 GLU HB3 . 27477 1 983 . 1 1 76 76 GLU HG2 H 1 2.0284 0.0000 . 2 . . . . . 857 GLU HG2 . 27477 1 984 . 1 1 76 76 GLU HG3 H 1 2.0284 0.0000 . 2 . . . . . 857 GLU HG3 . 27477 1 985 . 1 1 76 76 GLU C C 13 174.6789 0.0000 . 1 . . 20927 . . 857 GLU C . 27477 1 986 . 1 1 76 76 GLU CA C 13 53.2674 0.0000 . 1 . . 18642 . . 857 GLU CA . 27477 1 987 . 1 1 76 76 GLU CB C 13 33.8599 0.0000 . 1 . . 17229 . . 857 GLU CB . 27477 1 988 . 1 1 76 76 GLU CG C 13 36.1220 0.0000 . 1 . . . . . 857 GLU CG . 27477 1 989 . 1 1 76 76 GLU N N 15 128.5435 0.0000 . 1 . . 18634 . . 857 GLU N . 27477 1 990 . 1 1 77 77 LYS H H 1 7.2106 0.0000 . 1 . . 18647 . . 858 LYS H . 27477 1 991 . 1 1 77 77 LYS HA H 1 4.0646 0.0000 . 1 . . . . . 858 LYS HA . 27477 1 992 . 1 1 77 77 LYS HB2 H 1 1.1793 0.0000 . 2 . . . . . 858 LYS HB2 . 27477 1 993 . 1 1 77 77 LYS HB3 H 1 -0.4318 0.0000 . 2 . . . . . 858 LYS HB3 . 27477 1 994 . 1 1 77 77 LYS HG2 H 1 0.8466 0.0000 . 2 . . . . . 858 LYS HG2 . 27477 1 995 . 1 1 77 77 LYS HG3 H 1 0.8466 0.0000 . 2 . . . . . 858 LYS HG3 . 27477 1 996 . 1 1 77 77 LYS HD2 H 1 1.3409 0.0000 . 2 . . . . . 858 LYS HD2 . 27477 1 997 . 1 1 77 77 LYS HD3 H 1 1.2614 0.0000 . 2 . . . . . 858 LYS HD3 . 27477 1 998 . 1 1 77 77 LYS HE2 H 1 2.6796 0.0000 . 2 . . . . . 858 LYS HE2 . 27477 1 999 . 1 1 77 77 LYS HE3 H 1 2.6796 0.0000 . 2 . . . . . 858 LYS HE3 . 27477 1 1000 . 1 1 77 77 LYS C C 13 175.0487 0.0000 . 1 . . 20930 . . 858 LYS C . 27477 1 1001 . 1 1 77 77 LYS CA C 13 57.2467 0.0000 . 1 . . 20929 . . 858 LYS CA . 27477 1 1002 . 1 1 77 77 LYS CB C 13 31.5766 0.0000 . 1 . . 20928 . . 858 LYS CB . 27477 1 1003 . 1 1 77 77 LYS CG C 13 24.0669 0.0000 . 1 . . . . . 858 LYS CG . 27477 1 1004 . 1 1 77 77 LYS CD C 13 29.3610 0.0000 . 1 . . . . . 858 LYS CD . 27477 1 1005 . 1 1 77 77 LYS CE C 13 40.7371 0.0000 . 1 . . . . . 858 LYS CE . 27477 1 1006 . 1 1 77 77 LYS N N 15 126.9728 0.0000 . 1 . . 18649 . . 858 LYS N . 27477 1 1007 . 1 1 78 78 VAL H H 1 6.5393 0.0000 . 1 . . 19442 . . 859 VAL H . 27477 1 1008 . 1 1 78 78 VAL HA H 1 4.1670 0.0000 . 1 . . . . . 859 VAL HA . 27477 1 1009 . 1 1 78 78 VAL HB H 1 1.7980 0.0000 . 1 . . . . . 859 VAL HB . 27477 1 1010 . 1 1 78 78 VAL HG11 H 1 0.8610 0.0000 . 2 . . . . . 859 VAL HG11 . 27477 1 1011 . 1 1 78 78 VAL HG12 H 1 0.8610 0.0000 . 2 . . . . . 859 VAL HG11 . 27477 1 1012 . 1 1 78 78 VAL HG13 H 1 0.8610 0.0000 . 2 . . . . . 859 VAL HG11 . 27477 1 1013 . 1 1 78 78 VAL HG21 H 1 0.7760 0.0000 . 2 . . . . . 859 VAL HG21 . 27477 1 1014 . 1 1 78 78 VAL HG22 H 1 0.7760 0.0000 . 2 . . . . . 859 VAL HG21 . 27477 1 1015 . 1 1 78 78 VAL HG23 H 1 0.7760 0.0000 . 2 . . . . . 859 VAL HG21 . 27477 1 1016 . 1 1 78 78 VAL C C 13 173.7560 0.0000 . 1 . . . . . 859 VAL C . 27477 1 1017 . 1 1 78 78 VAL CA C 13 60.1210 0.0000 . 1 . . 19776 . . 859 VAL CA . 27477 1 1018 . 1 1 78 78 VAL CB C 13 36.0736 0.0000 . 1 . . 20932 . . 859 VAL CB . 27477 1 1019 . 1 1 78 78 VAL CG1 C 13 21.0660 0.0000 . 2 . . . . . 859 VAL CG1 . 27477 1 1020 . 1 1 78 78 VAL CG2 C 13 20.7160 0.0000 . 2 . . . . . 859 VAL CG2 . 27477 1 1021 . 1 1 78 78 VAL N N 15 125.3759 0.0000 . 1 . . 19444 . . 859 VAL N . 27477 1 1022 . 1 1 79 79 GLY H H 1 7.7557 0.0000 . 1 . . 18863 . . 860 GLY H . 27477 1 1023 . 1 1 79 79 GLY HA2 H 1 4.7920 0.0000 . 2 . . . . . 860 GLY HA2 . 27477 1 1024 . 1 1 79 79 GLY HA3 H 1 4.7920 0.0000 . 2 . . . . . 860 GLY HA3 . 27477 1 1025 . 1 1 79 79 GLY C C 13 173.2750 0.0000 . 1 . . . . . 860 GLY C . 27477 1 1026 . 1 1 79 79 GLY CA C 13 43.6569 0.0000 . 1 . . 19428 . . 860 GLY CA . 27477 1 1027 . 1 1 79 79 GLY N N 15 107.0849 0.0000 . 1 . . 18865 . . 860 GLY N . 27477 1 1028 . 1 1 80 80 LYS HA H 1 4.2774 0.0000 . 1 . . . . . 861 LYS HA . 27477 1 1029 . 1 1 80 80 LYS HB2 H 1 1.8508 0.0000 . 2 . . . . . 861 LYS HB2 . 27477 1 1030 . 1 1 80 80 LYS HB3 H 1 1.4685 0.0000 . 2 . . . . . 861 LYS HB3 . 27477 1 1031 . 1 1 80 80 LYS HG2 H 1 1.1353 0.0000 . 2 . . . . . 861 LYS HG2 . 27477 1 1032 . 1 1 80 80 LYS HG3 H 1 1.1353 0.0000 . 2 . . . . . 861 LYS HG3 . 27477 1 1033 . 1 1 80 80 LYS HD2 H 1 1.6566 0.0000 . 2 . . . . . 861 LYS HD2 . 27477 1 1034 . 1 1 80 80 LYS HD3 H 1 1.6566 0.0000 . 2 . . . . . 861 LYS HD3 . 27477 1 1035 . 1 1 80 80 LYS HE2 H 1 2.9937 0.0000 . 2 . . . . . 861 LYS HE2 . 27477 1 1036 . 1 1 80 80 LYS HE3 H 1 2.9937 0.0000 . 2 . . . . . 861 LYS HE3 . 27477 1 1037 . 1 1 80 80 LYS C C 13 176.5730 0.0000 . 1 . . 20604 . . 861 LYS C . 27477 1 1038 . 1 1 80 80 LYS CA C 13 53.7700 0.0000 . 1 . . 18111 . . 861 LYS CA . 27477 1 1039 . 1 1 80 80 LYS CB C 13 36.1350 0.0000 . 1 . . 18789 . . 861 LYS CB . 27477 1 1040 . 1 1 80 80 LYS CG C 13 24.8180 0.0000 . 1 . . . . . 861 LYS CG . 27477 1 1041 . 1 1 80 80 LYS CD C 13 28.6720 0.0000 . 1 . . . . . 861 LYS CD . 27477 1 1042 . 1 1 80 80 LYS CE C 13 42.2740 0.0000 . 1 . . . . . 861 LYS CE . 27477 1 1043 . 1 1 81 81 GLU H H 1 8.9570 0.0000 . 1 . . 20732 . . 862 GLU H . 27477 1 1044 . 1 1 81 81 GLU HA H 1 3.7216 0.0000 . 1 . . . . . 862 GLU HA . 27477 1 1045 . 1 1 81 81 GLU HB2 H 1 2.5117 0.0000 . 2 . . . . . 862 GLU HB2 . 27477 1 1046 . 1 1 81 81 GLU HB3 H 1 2.1183 0.0000 . 2 . . . . . 862 GLU HB3 . 27477 1 1047 . 1 1 81 81 GLU HG2 H 1 2.3522 0.0000 . 2 . . . . . 862 GLU HG2 . 27477 1 1048 . 1 1 81 81 GLU HG3 H 1 2.3522 0.0000 . 2 . . . . . 862 GLU HG3 . 27477 1 1049 . 1 1 81 81 GLU C C 13 173.6110 0.0000 . 1 . . . . . 862 GLU C . 27477 1 1050 . 1 1 81 81 GLU CA C 13 59.0740 0.0000 . 1 . . 18069 . . 862 GLU CA . 27477 1 1051 . 1 1 81 81 GLU CB C 13 29.2590 0.0000 . 1 . . . . . 862 GLU CB . 27477 1 1052 . 1 1 81 81 GLU CG C 13 35.5070 0.0000 . 1 . . . . . 862 GLU CG . 27477 1 1053 . 1 1 81 81 GLU N N 15 117.5530 0.0000 . 1 . . 20733 . . 862 GLU N . 27477 1 1054 . 1 1 82 82 ASN H H 1 7.8290 0.0000 . 1 . . 18911 . . 863 ASN H . 27477 1 1055 . 1 1 82 82 ASN HA H 1 4.9058 0.0000 . 1 . . . . . 863 ASN HA . 27477 1 1056 . 1 1 82 82 ASN HB2 H 1 3.1227 0.0000 . 2 . . . . . 863 ASN HB2 . 27477 1 1057 . 1 1 82 82 ASN HB3 H 1 2.8185 0.0000 . 2 . . . . . 863 ASN HB3 . 27477 1 1058 . 1 1 82 82 ASN HD21 H 1 7.7440 0.0000 . 2 . . . . . 863 ASN HD21 . 27477 1 1059 . 1 1 82 82 ASN HD22 H 1 6.9550 0.0000 . 2 . . . . . 863 ASN HD22 . 27477 1 1060 . 1 1 82 82 ASN CA C 13 55.7850 0.0000 . 1 . . . . . 863 ASN CA . 27477 1 1061 . 1 1 82 82 ASN CB C 13 37.7030 0.0000 . 1 . . 18915 . . 863 ASN CB . 27477 1 1062 . 1 1 82 82 ASN CG C 13 178.1270 0.0000 . 1 . . . . . 863 ASN CG . 27477 1 1063 . 1 1 82 82 ASN N N 15 111.4970 0.0000 . 1 . . 18913 . . 863 ASN N . 27477 1 1064 . 1 1 82 82 ASN ND2 N 15 113.2720 0.0000 . 1 . . . . . 863 ASN ND2 . 27477 1 1065 . 1 1 83 83 TRP HA H 1 4.7904 0.0000 . 1 . . . . . 864 TRP HA . 27477 1 1066 . 1 1 83 83 TRP HB2 H 1 3.5388 0.0000 . 2 . . . . . 864 TRP HB2 . 27477 1 1067 . 1 1 83 83 TRP HB3 H 1 3.5388 0.0000 . 2 . . . . . 864 TRP HB3 . 27477 1 1068 . 1 1 83 83 TRP HD1 H 1 7.2939 0.0000 . 1 . . . . . 864 TRP HD1 . 27477 1 1069 . 1 1 83 83 TRP HE1 H 1 10.3613 0.0000 . 1 . . . . . 864 TRP HE1 . 27477 1 1070 . 1 1 83 83 TRP HE3 H 1 7.6450 0.0000 . 1 . . . . . 864 TRP HE3 . 27477 1 1071 . 1 1 83 83 TRP HZ2 H 1 7.5627 0.0000 . 1 . . . . . 864 TRP HZ2 . 27477 1 1072 . 1 1 83 83 TRP HZ3 H 1 7.0648 0.0000 . 1 . . . . . 864 TRP HZ3 . 27477 1 1073 . 1 1 83 83 TRP HH2 H 1 7.2677 0.0000 . 1 . . . . . 864 TRP HH2 . 27477 1 1074 . 1 1 83 83 TRP C C 13 176.8214 0.0000 . 1 . . . . . 864 TRP C . 27477 1 1075 . 1 1 83 83 TRP CA C 13 57.2210 0.0000 . 1 . . . . . 864 TRP CA . 27477 1 1076 . 1 1 83 83 TRP CB C 13 29.9243 0.0000 . 1 . . . . . 864 TRP CB . 27477 1 1077 . 1 1 83 83 TRP CD1 C 13 124.4771 0.0000 . 1 . . . . . 864 TRP CD1 . 27477 1 1078 . 1 1 83 83 TRP CE3 C 13 120.9266 0.0000 . 1 . . . . . 864 TRP CE3 . 27477 1 1079 . 1 1 83 83 TRP CZ2 C 13 114.9989 0.0000 . 1 . . . . . 864 TRP CZ2 . 27477 1 1080 . 1 1 83 83 TRP CZ3 C 13 122.7827 0.0000 . 1 . . . . . 864 TRP CZ3 . 27477 1 1081 . 1 1 83 83 TRP CH2 C 13 125.5183 0.0000 . 1 . . . . . 864 TRP CH2 . 27477 1 1082 . 1 1 83 83 TRP NE1 N 15 129.3023 0.0000 . 1 . . . . . 864 TRP NE1 . 27477 1 1083 . 1 1 84 84 LEU H H 1 8.7629 0.0000 . 1 . . . . . 865 LEU H . 27477 1 1084 . 1 1 84 84 LEU HA H 1 4.7602 0.0000 . 1 . . . . . 865 LEU HA . 27477 1 1085 . 1 1 84 84 LEU HB2 H 1 1.7527 0.0000 . 2 . . . . . 865 LEU HB2 . 27477 1 1086 . 1 1 84 84 LEU HB3 H 1 1.7527 0.0000 . 2 . . . . . 865 LEU HB3 . 27477 1 1087 . 1 1 84 84 LEU HG H 1 1.0427 0.0000 . 1 . . . . . 865 LEU HG . 27477 1 1088 . 1 1 84 84 LEU C C 13 174.4187 0.0000 . 1 . . . . . 865 LEU C . 27477 1 1089 . 1 1 84 84 LEU CA C 13 52.9705 0.0000 . 1 . . . . . 865 LEU CA . 27477 1 1090 . 1 1 84 84 LEU CB C 13 41.5807 0.0000 . 1 . . . . . 865 LEU CB . 27477 1 1091 . 1 1 84 84 LEU CG C 13 25.5169 0.0000 . 1 . . . . . 865 LEU CG . 27477 1 1092 . 1 1 84 84 LEU N N 15 123.1414 0.0000 . 1 . . . . . 865 LEU N . 27477 1 1093 . 1 1 85 85 PRO HA H 1 4.9353 0.0000 . 1 . . . . . 866 PRO HA . 27477 1 1094 . 1 1 85 85 PRO HB2 H 1 2.5433 0.0000 . 2 . . . . . 866 PRO HB2 . 27477 1 1095 . 1 1 85 85 PRO HB3 H 1 1.9514 0.0000 . 2 . . . . . 866 PRO HB3 . 27477 1 1096 . 1 1 85 85 PRO HG2 H 1 2.1927 0.0000 . 2 . . . . . 866 PRO HG2 . 27477 1 1097 . 1 1 85 85 PRO HG3 H 1 2.0188 0.0000 . 2 . . . . . 866 PRO HG3 . 27477 1 1098 . 1 1 85 85 PRO HD2 H 1 4.2305 0.0000 . 2 . . . . . 866 PRO HD2 . 27477 1 1099 . 1 1 85 85 PRO HD3 H 1 3.6557 0.0000 . 2 . . . . . 866 PRO HD3 . 27477 1 1100 . 1 1 85 85 PRO C C 13 175.0380 0.0000 . 1 . . 20004 . . 866 PRO C . 27477 1 1101 . 1 1 85 85 PRO CA C 13 62.8150 0.0000 . 1 . . 17766 . . 866 PRO CA . 27477 1 1102 . 1 1 85 85 PRO CB C 13 32.4810 0.0000 . 1 . . 17532 . . 866 PRO CB . 27477 1 1103 . 1 1 85 85 PRO CG C 13 27.9640 0.0000 . 1 . . . . . 866 PRO CG . 27477 1 1104 . 1 1 85 85 PRO CD C 13 50.6000 0.0000 . 1 . . . . . 866 PRO CD . 27477 1 1105 . 1 1 86 86 ARG H H 1 8.1470 0.0000 . 1 . . 19220 . . 867 ARG H . 27477 1 1106 . 1 1 86 86 ARG HA H 1 5.0730 0.0000 . 1 . . . . . 867 ARG HA . 27477 1 1107 . 1 1 86 86 ARG HB2 H 1 2.0090 0.0000 . 2 . . . . . 867 ARG HB2 . 27477 1 1108 . 1 1 86 86 ARG HB3 H 1 2.0090 0.0000 . 2 . . . . . 867 ARG HB3 . 27477 1 1109 . 1 1 86 86 ARG HG2 H 1 1.7710 0.0000 . 2 . . . . . 867 ARG HG2 . 27477 1 1110 . 1 1 86 86 ARG HG3 H 1 1.7710 0.0000 . 2 . . . . . 867 ARG HG3 . 27477 1 1111 . 1 1 86 86 ARG HD2 H 1 3.3420 0.0000 . 2 . . . . . 867 ARG HD2 . 27477 1 1112 . 1 1 86 86 ARG HD3 H 1 3.3420 0.0000 . 2 . . . . . 867 ARG HD3 . 27477 1 1113 . 1 1 86 86 ARG C C 13 173.6100 0.0000 . 1 . . 20607 . . 867 ARG C . 27477 1 1114 . 1 1 86 86 ARG CA C 13 54.6850 0.0000 . 1 . . 19698 . . 867 ARG CA . 27477 1 1115 . 1 1 86 86 ARG CB C 13 34.0510 0.0000 . 1 . . 17598 . . 867 ARG CB . 27477 1 1116 . 1 1 86 86 ARG CG C 13 26.9470 0.0000 . 1 . . . . . 867 ARG CG . 27477 1 1117 . 1 1 86 86 ARG CD C 13 43.6950 0.0000 . 1 . . . . . 867 ARG CD . 27477 1 1118 . 1 1 86 86 ARG N N 15 117.7870 0.0000 . 1 . . 19222 . . 867 ARG N . 27477 1 1119 . 1 1 87 87 SER H H 1 8.5960 0.0000 . 1 . . 20858 . . 868 SER H . 27477 1 1120 . 1 1 87 87 SER HA H 1 5.4490 0.0000 . 1 . . . . . 868 SER HA . 27477 1 1121 . 1 1 87 87 SER HB2 H 1 3.7490 0.0000 . 2 . . . . . 868 SER HB2 . 27477 1 1122 . 1 1 87 87 SER HB3 H 1 2.8990 0.0000 . 2 . . . . . 868 SER HB3 . 27477 1 1123 . 1 1 87 87 SER C C 13 173.4800 0.0000 . 1 . . 20331 . . 868 SER C . 27477 1 1124 . 1 1 87 87 SER CA C 13 55.3390 0.0000 . 1 . . 17484 . . 868 SER CA . 27477 1 1125 . 1 1 87 87 SER CB C 13 67.6850 0.0000 . 1 . . 18594 . . 868 SER CB . 27477 1 1126 . 1 1 87 87 SER N N 15 115.4100 0.0000 . 1 . . 20859 . . 868 SER N . 27477 1 1127 . 1 1 88 88 HIS H H 1 8.8990 0.0000 . 1 . . 19199 . . 869 HIS H . 27477 1 1128 . 1 1 88 88 HIS HA H 1 4.9810 0.0000 . 1 . . . . . 869 HIS HA . 27477 1 1129 . 1 1 88 88 HIS HB2 H 1 3.2030 0.0000 . 2 . . . . . 869 HIS HB2 . 27477 1 1130 . 1 1 88 88 HIS HB3 H 1 3.2030 0.0000 . 2 . . . . . 869 HIS HB3 . 27477 1 1131 . 1 1 88 88 HIS HD2 H 1 6.7586 0.0000 . 1 . . . . . 869 HIS HD2 . 27477 1 1132 . 1 1 88 88 HIS HE1 H 1 8.2004 0.0000 . 1 . . . . . 869 HIS HE1 . 27477 1 1133 . 1 1 88 88 HIS C C 13 177.2700 0.0000 . 1 . . 20577 . . 869 HIS C . 27477 1 1134 . 1 1 88 88 HIS CA C 13 53.3760 0.0000 . 1 . . 19137 . . 869 HIS CA . 27477 1 1135 . 1 1 88 88 HIS CB C 13 29.2380 0.0000 . 1 . . 18450 . . 869 HIS CB . 27477 1 1136 . 1 1 88 88 HIS CD2 C 13 120.3252 0.0000 . 1 . . . . . 869 HIS CD2 . 27477 1 1137 . 1 1 88 88 HIS CE1 C 13 137.6098 0.0000 . 1 . . . . . 869 HIS CE1 . 27477 1 1138 . 1 1 88 88 HIS N N 15 118.5020 0.0000 . 1 . . 19201 . . 869 HIS N . 27477 1 1139 . 1 1 89 89 THR H H 1 9.0420 0.0000 . 1 . . 18101 . . 870 THR H . 27477 1 1140 . 1 1 89 89 THR HA H 1 4.6850 0.0000 . 1 . . . . . 870 THR HA . 27477 1 1141 . 1 1 89 89 THR HB H 1 3.9730 0.0000 . 1 . . . . . 870 THR HB . 27477 1 1142 . 1 1 89 89 THR HG21 H 1 1.1170 0.0000 . 1 . . . . . 870 THR HG21 . 27477 1 1143 . 1 1 89 89 THR HG22 H 1 1.1170 0.0000 . 1 . . . . . 870 THR HG21 . 27477 1 1144 . 1 1 89 89 THR HG23 H 1 1.1170 0.0000 . 1 . . . . . 870 THR HG21 . 27477 1 1145 . 1 1 89 89 THR C C 13 177.7020 0.0000 . 1 . . . . . 870 THR C . 27477 1 1146 . 1 1 89 89 THR CA C 13 65.2010 0.0000 . 1 . . 19212 . . 870 THR CA . 27477 1 1147 . 1 1 89 89 THR CB C 13 68.2390 0.0000 . 1 . . 18783 . . 870 THR CB . 27477 1 1148 . 1 1 89 89 THR CG2 C 13 21.7260 0.0000 . 1 . . . . . 870 THR CG2 . 27477 1 1149 . 1 1 89 89 THR N N 15 119.2390 0.0000 . 1 . . 18103 . . 870 THR N . 27477 1 1150 . 1 1 90 90 CYS H H 1 8.2320 0.0000 . 1 . . 20810 . . 871 CYS H . 27477 1 1151 . 1 1 90 90 CYS HA H 1 4.2920 0.0000 . 1 . . . . . 871 CYS HA . 27477 1 1152 . 1 1 90 90 CYS HB2 H 1 2.6440 0.0000 . 2 . . . . . 871 CYS HB2 . 27477 1 1153 . 1 1 90 90 CYS HB3 H 1 2.6440 0.0000 . 2 . . . . . 871 CYS HB3 . 27477 1 1154 . 1 1 90 90 CYS C C 13 174.3990 0.0000 . 1 . . 20307 . . 871 CYS C . 27477 1 1155 . 1 1 90 90 CYS CA C 13 60.1080 0.0000 . 1 . . 17616 . . 871 CYS CA . 27477 1 1156 . 1 1 90 90 CYS CB C 13 26.8900 0.0000 . 1 . . 18903 . . 871 CYS CB . 27477 1 1157 . 1 1 90 90 CYS N N 15 118.0620 0.0000 . 1 . . 20811 . . 871 CYS N . 27477 1 1158 . 1 1 91 91 PHE H H 1 7.3050 0.0000 . 1 . . 20892 . . 872 PHE H . 27477 1 1159 . 1 1 91 91 PHE HA H 1 4.9290 0.0000 . 1 . . . . . 872 PHE HA . 27477 1 1160 . 1 1 91 91 PHE HB2 H 1 3.5800 0.0000 . 2 . . . . . 872 PHE HB2 . 27477 1 1161 . 1 1 91 91 PHE HB3 H 1 2.4640 0.0000 . 2 . . . . . 872 PHE HB3 . 27477 1 1162 . 1 1 91 91 PHE HD1 H 1 7.0762 0.0000 . 3 . . . . . 872 PHE HD1 . 27477 1 1163 . 1 1 91 91 PHE HD2 H 1 7.0762 0.0000 . 3 . . . . . 872 PHE HD2 . 27477 1 1164 . 1 1 91 91 PHE HE1 H 1 7.2913 0.0000 . 3 . . . . . 872 PHE HE1 . 27477 1 1165 . 1 1 91 91 PHE HE2 H 1 7.2913 0.0000 . 3 . . . . . 872 PHE HE2 . 27477 1 1166 . 1 1 91 91 PHE C C 13 173.2280 0.0000 . 1 . . 20337 . . 872 PHE C . 27477 1 1167 . 1 1 91 91 PHE CA C 13 55.1710 0.0000 . 1 . . 19278 . . 872 PHE CA . 27477 1 1168 . 1 1 91 91 PHE CB C 13 41.0780 0.0000 . 1 . . 18498 . . 872 PHE CB . 27477 1 1169 . 1 1 91 91 PHE CD1 C 13 131.5280 0.0000 . 3 . . . . . 872 PHE CD1 . 27477 1 1170 . 1 1 91 91 PHE CD2 C 13 131.5280 0.0000 . 3 . . . . . 872 PHE CD2 . 27477 1 1171 . 1 1 91 91 PHE N N 15 115.4680 0.0000 . 1 . . 20893 . . 872 PHE N . 27477 1 1172 . 1 1 92 92 ASN H H 1 7.8810 0.0000 . 1 . . 20846 . . 873 ASN H . 27477 1 1173 . 1 1 92 92 ASN HA H 1 4.4410 0.0000 . 1 . . . . . 873 ASN HA . 27477 1 1174 . 1 1 92 92 ASN HB2 H 1 2.9330 0.0000 . 2 . . . . . 873 ASN HB2 . 27477 1 1175 . 1 1 92 92 ASN HB3 H 1 2.5820 0.0000 . 2 . . . . . 873 ASN HB3 . 27477 1 1176 . 1 1 92 92 ASN HD21 H 1 7.6910 0.0000 . 2 . . . . . 873 ASN HD21 . 27477 1 1177 . 1 1 92 92 ASN HD22 H 1 6.3740 0.0000 . 2 . . . . . 873 ASN HD22 . 27477 1 1178 . 1 1 92 92 ASN C C 13 171.8010 0.0000 . 1 . . 20616 . . 873 ASN C . 27477 1 1179 . 1 1 92 92 ASN CA C 13 54.8650 0.0000 . 1 . . 19236 . . 873 ASN CA . 27477 1 1180 . 1 1 92 92 ASN CB C 13 37.6410 0.0000 . 1 . . 18438 . . 873 ASN CB . 27477 1 1181 . 1 1 92 92 ASN CG C 13 175.7320 0.0000 . 1 . . . . . 873 ASN CG . 27477 1 1182 . 1 1 92 92 ASN N N 15 117.4110 0.0000 . 1 . . 20847 . . 873 ASN N . 27477 1 1183 . 1 1 92 92 ASN ND2 N 15 111.3170 0.0000 . 1 . . . . . 873 ASN ND2 . 27477 1 1184 . 1 1 93 93 ARG H H 1 7.0940 0.0000 . 1 . . 20886 . . 874 ARG H . 27477 1 1185 . 1 1 93 93 ARG HA H 1 5.0380 0.0000 . 1 . . . . . 874 ARG HA . 27477 1 1186 . 1 1 93 93 ARG HB2 H 1 1.4920 0.0000 . 2 . . . . . 874 ARG HB2 . 27477 1 1187 . 1 1 93 93 ARG HB3 H 1 1.4920 0.0000 . 2 . . . . . 874 ARG HB3 . 27477 1 1188 . 1 1 93 93 ARG HG2 H 1 1.4230 0.0000 . 2 . . . . . 874 ARG HG2 . 27477 1 1189 . 1 1 93 93 ARG HG3 H 1 1.4230 0.0000 . 2 . . . . . 874 ARG HG3 . 27477 1 1190 . 1 1 93 93 ARG HD2 H 1 3.1680 0.0000 . 2 . . . . . 874 ARG HD2 . 27477 1 1191 . 1 1 93 93 ARG HD3 H 1 3.0210 0.0000 . 2 . . . . . 874 ARG HD3 . 27477 1 1192 . 1 1 93 93 ARG C C 13 173.9690 0.0000 . 1 . . 19803 . . 874 ARG C . 27477 1 1193 . 1 1 93 93 ARG CA C 13 54.2020 0.0000 . 1 . . 18195 . . 874 ARG CA . 27477 1 1194 . 1 1 93 93 ARG CB C 13 35.9690 0.0000 . 1 . . 17175 . . 874 ARG CB . 27477 1 1195 . 1 1 93 93 ARG CG C 13 26.1510 0.0000 . 1 . . . . . 874 ARG CG . 27477 1 1196 . 1 1 93 93 ARG CD C 13 44.4610 0.0000 . 1 . . . . . 874 ARG CD . 27477 1 1197 . 1 1 93 93 ARG N N 15 114.5210 0.0000 . 1 . . 20887 . . 874 ARG N . 27477 1 1198 . 1 1 94 94 LEU H H 1 9.1190 0.0000 . 1 . . 20417 . . 875 LEU H . 27477 1 1199 . 1 1 94 94 LEU HA H 1 4.6379 0.0000 . 1 . . . . . 875 LEU HA . 27477 1 1200 . 1 1 94 94 LEU HB2 H 1 1.9823 0.0000 . 2 . . . . . 875 LEU HB2 . 27477 1 1201 . 1 1 94 94 LEU HB3 H 1 1.3048 0.0000 . 2 . . . . . 875 LEU HB3 . 27477 1 1202 . 1 1 94 94 LEU HG H 1 0.8938 0.0000 . 1 . . . . . 875 LEU HG . 27477 1 1203 . 1 1 94 94 LEU HD11 H 1 1.1111 0.0000 . 2 . . . . . 875 LEU HD11 . 27477 1 1204 . 1 1 94 94 LEU HD12 H 1 1.1111 0.0000 . 2 . . . . . 875 LEU HD11 . 27477 1 1205 . 1 1 94 94 LEU HD13 H 1 1.1111 0.0000 . 2 . . . . . 875 LEU HD11 . 27477 1 1206 . 1 1 94 94 LEU HD21 H 1 1.4976 0.0000 . 2 . . . . . 875 LEU HD21 . 27477 1 1207 . 1 1 94 94 LEU HD22 H 1 1.4976 0.0000 . 2 . . . . . 875 LEU HD21 . 27477 1 1208 . 1 1 94 94 LEU HD23 H 1 1.4976 0.0000 . 2 . . . . . 875 LEU HD21 . 27477 1 1209 . 1 1 94 94 LEU C C 13 173.1330 0.0000 . 1 . . 20409 . . 875 LEU C . 27477 1 1210 . 1 1 94 94 LEU CA C 13 52.9980 0.0000 . 1 . . 18933 . . 875 LEU CA . 27477 1 1211 . 1 1 94 94 LEU CB C 13 44.3319 0.0000 . 1 . . . . . 875 LEU CB . 27477 1 1212 . 1 1 94 94 LEU CG C 13 27.6300 0.0000 . 1 . . . . . 875 LEU CG . 27477 1 1213 . 1 1 94 94 LEU CD1 C 13 23.4829 0.0000 . 2 . . . . . 875 LEU CD1 . 27477 1 1214 . 1 1 94 94 LEU CD2 C 13 27.4440 0.0000 . 2 . . . . . 875 LEU CD2 . 27477 1 1215 . 1 1 94 94 LEU N N 15 129.4920 0.0000 . 1 . . 20419 . . 875 LEU N . 27477 1 1216 . 1 1 95 95 ASP H H 1 9.3560 0.0000 . 1 . . 20696 . . 876 ASP H . 27477 1 1217 . 1 1 95 95 ASP HA H 1 5.2540 0.0000 . 1 . . . . . 876 ASP HA . 27477 1 1218 . 1 1 95 95 ASP HB2 H 1 2.9970 0.0000 . 2 . . . . . 876 ASP HB2 . 27477 1 1219 . 1 1 95 95 ASP HB3 H 1 2.5280 0.0000 . 2 . . . . . 876 ASP HB3 . 27477 1 1220 . 1 1 95 95 ASP C C 13 173.9850 0.0000 . 1 . . 20412 . . 876 ASP C . 27477 1 1221 . 1 1 95 95 ASP CA C 13 52.9400 0.0000 . 1 . . 18921 . . 876 ASP CA . 27477 1 1222 . 1 1 95 95 ASP CB C 13 40.0480 0.0000 . 1 . . 18264 . . 876 ASP CB . 27477 1 1223 . 1 1 95 95 ASP N N 15 129.9960 0.0000 . 1 . . 20697 . . 876 ASP N . 27477 1 1224 . 1 1 96 96 LEU H H 1 9.0150 0.0000 . 1 . . 20704 . . 877 LEU H . 27477 1 1225 . 1 1 96 96 LEU HA H 1 5.0991 0.0000 . 1 . . . . . 877 LEU HA . 27477 1 1226 . 1 1 96 96 LEU HB2 H 1 2.0647 0.0000 . 2 . . . . . 877 LEU HB2 . 27477 1 1227 . 1 1 96 96 LEU HB3 H 1 0.9489 0.0000 . 2 . . . . . 877 LEU HB3 . 27477 1 1228 . 1 1 96 96 LEU HG H 1 1.1329 0.0000 . 1 . . . . . 877 LEU HG . 27477 1 1229 . 1 1 96 96 LEU HD11 H 1 0.6557 0.0000 . 2 . . . . . 877 LEU HD11 . 27477 1 1230 . 1 1 96 96 LEU HD12 H 1 0.6557 0.0000 . 2 . . . . . 877 LEU HD11 . 27477 1 1231 . 1 1 96 96 LEU HD13 H 1 0.6557 0.0000 . 2 . . . . . 877 LEU HD11 . 27477 1 1232 . 1 1 96 96 LEU HD21 H 1 0.5611 0.0000 . 2 . . . . . 877 LEU HD21 . 27477 1 1233 . 1 1 96 96 LEU HD22 H 1 0.5611 0.0000 . 2 . . . . . 877 LEU HD21 . 27477 1 1234 . 1 1 96 96 LEU HD23 H 1 0.5611 0.0000 . 2 . . . . . 877 LEU HD21 . 27477 1 1235 . 1 1 96 96 LEU C C 13 174.0610 0.0000 . 1 . . 20427 . . 877 LEU C . 27477 1 1236 . 1 1 96 96 LEU CA C 13 50.5380 0.0000 . 1 . . 18945 . . 877 LEU CA . 27477 1 1237 . 1 1 96 96 LEU CB C 13 46.3030 0.0000 . 1 . . . . . 877 LEU CB . 27477 1 1238 . 1 1 96 96 LEU CG C 13 24.2734 0.0000 . 1 . . . . . 877 LEU CG . 27477 1 1239 . 1 1 96 96 LEU CD1 C 13 26.0941 0.0000 . 2 . . . . . 877 LEU CD1 . 27477 1 1240 . 1 1 96 96 LEU CD2 C 13 25.8291 0.0000 . 2 . . . . . 877 LEU CD2 . 27477 1 1241 . 1 1 96 96 LEU N N 15 127.1460 0.0000 . 1 . . 20705 . . 877 LEU N . 27477 1 1242 . 1 1 98 98 PRO HA H 1 4.7247 0.0000 . 1 . . . . . 879 PRO HA . 27477 1 1243 . 1 1 98 98 PRO HB2 H 1 1.8451 0.0000 . 2 . . . . . 879 PRO HB2 . 27477 1 1244 . 1 1 98 98 PRO HB3 H 1 1.6487 0.0000 . 2 . . . . . 879 PRO HB3 . 27477 1 1245 . 1 1 98 98 PRO HG2 H 1 2.2090 0.0000 . 2 . . . . . 879 PRO HG2 . 27477 1 1246 . 1 1 98 98 PRO HG3 H 1 2.2090 0.0000 . 2 . . . . . 879 PRO HG3 . 27477 1 1247 . 1 1 98 98 PRO HD2 H 1 2.9222 0.0000 . 2 . . . . . 879 PRO HD2 . 27477 1 1248 . 1 1 98 98 PRO HD3 H 1 2.6382 0.0000 . 2 . . . . . 879 PRO HD3 . 27477 1 1249 . 1 1 98 98 PRO C C 13 175.2262 0.0000 . 1 . . 19848 . . 879 PRO C . 27477 1 1250 . 1 1 98 98 PRO CA C 13 60.8316 0.0000 . 1 . . 17259 . . 879 PRO CA . 27477 1 1251 . 1 1 98 98 PRO CB C 13 27.8244 0.0000 . 1 . . 17262 . . 879 PRO CB . 27477 1 1252 . 1 1 98 98 PRO CG C 13 32.0518 0.0000 . 1 . . . . . 879 PRO CG . 27477 1 1253 . 1 1 98 98 PRO CD C 13 49.5790 0.0000 . 1 . . . . . 879 PRO CD . 27477 1 1254 . 1 1 99 99 TYR H H 1 8.2953 0.0000 . 1 . . 20772 . . 880 TYR H . 27477 1 1255 . 1 1 99 99 TYR HA H 1 4.5930 0.0000 . 1 . . . . . 880 TYR HA . 27477 1 1256 . 1 1 99 99 TYR HB2 H 1 3.6010 0.0000 . 2 . . . . . 880 TYR HB2 . 27477 1 1257 . 1 1 99 99 TYR HB3 H 1 2.5660 0.0000 . 2 . . . . . 880 TYR HB3 . 27477 1 1258 . 1 1 99 99 TYR HD1 H 1 7.2351 0.0000 . 3 . . . . . 880 TYR HD1 . 27477 1 1259 . 1 1 99 99 TYR HD2 H 1 7.2351 0.0000 . 3 . . . . . 880 TYR HD2 . 27477 1 1260 . 1 1 99 99 TYR HE1 H 1 6.9394 0.0000 . 3 . . . . . 880 TYR HE1 . 27477 1 1261 . 1 1 99 99 TYR HE2 H 1 6.9394 0.0000 . 3 . . . . . 880 TYR HE2 . 27477 1 1262 . 1 1 99 99 TYR C C 13 176.1551 0.0000 . 1 . . 21041 . . 880 TYR C . 27477 1 1263 . 1 1 99 99 TYR CA C 13 59.3978 0.0000 . 1 . . 17574 . . 880 TYR CA . 27477 1 1264 . 1 1 99 99 TYR CB C 13 39.6359 0.0000 . 1 . . 18810 . . 880 TYR CB . 27477 1 1265 . 1 1 99 99 TYR CD1 C 13 132.3107 0.0000 . 3 . . . . . 880 TYR CD1 . 27477 1 1266 . 1 1 99 99 TYR CD2 C 13 132.3107 0.0000 . 3 . . . . . 880 TYR CD2 . 27477 1 1267 . 1 1 99 99 TYR CE1 C 13 118.7109 0.0000 . 3 . . . . . 880 TYR CE1 . 27477 1 1268 . 1 1 99 99 TYR CE2 C 13 118.7109 0.0000 . 3 . . . . . 880 TYR CE2 . 27477 1 1269 . 1 1 99 99 TYR N N 15 123.9447 0.0000 . 1 . . 20773 . . 880 TYR N . 27477 1 1270 . 1 1 100 100 LYS H H 1 9.1424 0.0000 . 1 . . 18137 . . 881 LYS H . 27477 1 1271 . 1 1 100 100 LYS HA H 1 4.6030 0.0000 . 1 . . . . . 881 LYS HA . 27477 1 1272 . 1 1 100 100 LYS HB2 H 1 2.0430 0.0000 . 2 . . . . . 881 LYS HB2 . 27477 1 1273 . 1 1 100 100 LYS HB3 H 1 2.0430 0.0000 . 2 . . . . . 881 LYS HB3 . 27477 1 1274 . 1 1 100 100 LYS HG2 H 1 1.6070 0.0000 . 2 . . . . . 881 LYS HG2 . 27477 1 1275 . 1 1 100 100 LYS HG3 H 1 1.6070 0.0000 . 2 . . . . . 881 LYS HG3 . 27477 1 1276 . 1 1 100 100 LYS HD2 H 1 1.8040 0.0000 . 2 . . . . . 881 LYS HD2 . 27477 1 1277 . 1 1 100 100 LYS HD3 H 1 1.8040 0.0000 . 2 . . . . . 881 LYS HD3 . 27477 1 1278 . 1 1 100 100 LYS HE2 H 1 3.0580 0.0000 . 2 . . . . . 881 LYS HE2 . 27477 1 1279 . 1 1 100 100 LYS HE3 H 1 3.0580 0.0000 . 2 . . . . . 881 LYS HE3 . 27477 1 1280 . 1 1 100 100 LYS C C 13 176.1910 0.0000 . 1 . . 20319 . . 881 LYS C . 27477 1 1281 . 1 1 100 100 LYS CA C 13 57.0035 0.0000 . 1 . . 19299 . . 881 LYS CA . 27477 1 1282 . 1 1 100 100 LYS CB C 13 34.0014 0.0000 . 1 . . 18501 . . 881 LYS CB . 27477 1 1283 . 1 1 100 100 LYS CG C 13 24.7580 0.0000 . 1 . . . . . 881 LYS CG . 27477 1 1284 . 1 1 100 100 LYS CD C 13 29.1320 0.0000 . 1 . . . . . 881 LYS CD . 27477 1 1285 . 1 1 100 100 LYS CE C 13 41.9610 0.0000 . 1 . . . . . 881 LYS CE . 27477 1 1286 . 1 1 100 100 LYS N N 15 116.0558 0.0000 . 1 . . 18139 . . 881 LYS N . 27477 1 1287 . 1 1 101 101 SER H H 1 7.3832 0.0000 . 1 . . 21017 . . 882 SER H . 27477 1 1288 . 1 1 101 101 SER HA H 1 4.0840 0.0000 . 1 . . . . . 882 SER HA . 27477 1 1289 . 1 1 101 101 SER HB2 H 1 3.9200 0.0000 . 2 . . . . . 882 SER HB2 . 27477 1 1290 . 1 1 101 101 SER HB3 H 1 3.7750 0.0000 . 2 . . . . . 882 SER HB3 . 27477 1 1291 . 1 1 101 101 SER C C 13 172.1402 0.0000 . 1 . . 19890 . . 882 SER C . 27477 1 1292 . 1 1 101 101 SER CA C 13 56.2834 0.0000 . 1 . . 18717 . . 882 SER CA . 27477 1 1293 . 1 1 101 101 SER CB C 13 66.1230 0.0000 . 1 . . 18573 . . 882 SER CB . 27477 1 1294 . 1 1 101 101 SER N N 15 112.6126 0.0000 . 1 . . 21019 . . 882 SER N . 27477 1 1295 . 1 1 102 102 TYR H H 1 7.7549 0.0000 . 1 . . 20780 . . 883 TYR H . 27477 1 1296 . 1 1 102 102 TYR HA H 1 2.9600 0.0000 . 1 . . . . . 883 TYR HA . 27477 1 1297 . 1 1 102 102 TYR HB2 H 1 2.2020 0.0000 . 2 . . . . . 883 TYR HB2 . 27477 1 1298 . 1 1 102 102 TYR HB3 H 1 1.7820 0.0000 . 2 . . . . . 883 TYR HB3 . 27477 1 1299 . 1 1 102 102 TYR HD1 H 1 6.7982 0.0000 . 3 . . . . . 883 TYR HD1 . 27477 1 1300 . 1 1 102 102 TYR HD2 H 1 6.7982 0.0000 . 3 . . . . . 883 TYR HD2 . 27477 1 1301 . 1 1 102 102 TYR HE1 H 1 7.2230 0.0000 . 3 . . . . . 883 TYR HE1 . 27477 1 1302 . 1 1 102 102 TYR HE2 H 1 7.2230 0.0000 . 3 . . . . . 883 TYR HE2 . 27477 1 1303 . 1 1 102 102 TYR C C 13 175.8766 0.0000 . 1 . . 20022 . . 883 TYR C . 27477 1 1304 . 1 1 102 102 TYR CA C 13 61.5880 0.0000 . 1 . . 17877 . . 883 TYR CA . 27477 1 1305 . 1 1 102 102 TYR CB C 13 37.5426 0.0000 . 1 . . 18321 . . 883 TYR CB . 27477 1 1306 . 1 1 102 102 TYR CD1 C 13 132.0636 0.0000 . 3 . . . . . 883 TYR CD1 . 27477 1 1307 . 1 1 102 102 TYR CD2 C 13 132.0636 0.0000 . 3 . . . . . 883 TYR CD2 . 27477 1 1308 . 1 1 102 102 TYR CE1 C 13 120.3860 0.0000 . 3 . . . . . 883 TYR CE1 . 27477 1 1309 . 1 1 102 102 TYR CE2 C 13 120.3860 0.0000 . 3 . . . . . 883 TYR CE2 . 27477 1 1310 . 1 1 102 102 TYR N N 15 122.0182 0.0000 . 1 . . 20781 . . 883 TYR N . 27477 1 1311 . 1 1 103 103 GLU H H 1 8.3813 0.0000 . 1 . . 18821 . . 884 GLU H . 27477 1 1312 . 1 1 103 103 GLU HA H 1 3.3947 0.0000 . 1 . . . . . 884 GLU HA . 27477 1 1313 . 1 1 103 103 GLU HB2 H 1 1.8539 0.0000 . 2 . . . . . 884 GLU HB2 . 27477 1 1314 . 1 1 103 103 GLU HB3 H 1 1.8539 0.0000 . 2 . . . . . 884 GLU HB3 . 27477 1 1315 . 1 1 103 103 GLU HG2 H 1 2.4152 0.0000 . 2 . . . . . 884 GLU HG2 . 27477 1 1316 . 1 1 103 103 GLU HG3 H 1 2.2198 0.0000 . 2 . . . . . 884 GLU HG3 . 27477 1 1317 . 1 1 103 103 GLU C C 13 178.6763 0.0000 . 1 . . 21048 . . 884 GLU C . 27477 1 1318 . 1 1 103 103 GLU CA C 13 60.4391 0.0000 . 1 . . 19611 . . 884 GLU CA . 27477 1 1319 . 1 1 103 103 GLU CB C 13 28.4556 0.0000 . 1 . . 18510 . . 884 GLU CB . 27477 1 1320 . 1 1 103 103 GLU CG C 13 37.1180 0.0000 . 1 . . . . . 884 GLU CG . 27477 1 1321 . 1 1 103 103 GLU N N 15 115.4602 0.0000 . 1 . . 18823 . . 884 GLU N . 27477 1 1322 . 1 1 104 104 GLN H H 1 7.5986 0.0000 . 1 . . 18422 . . 885 GLN H . 27477 1 1323 . 1 1 104 104 GLN HA H 1 3.8480 0.0000 . 1 . . . . . 885 GLN HA . 27477 1 1324 . 1 1 104 104 GLN HB2 H 1 1.9680 0.0000 . 2 . . . . . 885 GLN HB2 . 27477 1 1325 . 1 1 104 104 GLN HB3 H 1 1.9680 0.0000 . 2 . . . . . 885 GLN HB3 . 27477 1 1326 . 1 1 104 104 GLN HG2 H 1 2.2110 0.0000 . 2 . . . . . 885 GLN HG2 . 27477 1 1327 . 1 1 104 104 GLN HG3 H 1 1.7680 0.0000 . 2 . . . . . 885 GLN HG3 . 27477 1 1328 . 1 1 104 104 GLN HE21 H 1 7.3250 0.0000 . 2 . . . . . 885 GLN HE21 . 27477 1 1329 . 1 1 104 104 GLN HE22 H 1 7.3250 0.0000 . 2 . . . . . 885 GLN HE22 . 27477 1 1330 . 1 1 104 104 GLN C C 13 176.1065 0.0000 . 1 . . 20232 . . 885 GLN C . 27477 1 1331 . 1 1 104 104 GLN CA C 13 58.7640 0.0000 . 1 . . . . . 885 GLN CA . 27477 1 1332 . 1 1 104 104 GLN CB C 13 29.9573 0.0000 . 1 . . 18411 . . 885 GLN CB . 27477 1 1333 . 1 1 104 104 GLN CG C 13 34.4360 0.0000 . 1 . . . . . 885 GLN CG . 27477 1 1334 . 1 1 104 104 GLN CD C 13 178.7190 0.0000 . 1 . . . . . 885 GLN CD . 27477 1 1335 . 1 1 104 104 GLN N N 15 119.9707 0.0000 . 1 . . 18424 . . 885 GLN N . 27477 1 1336 . 1 1 104 104 GLN NE2 N 15 112.5120 0.0000 . 1 . . . . . 885 GLN NE2 . 27477 1 1337 . 1 1 105 105 LEU H H 1 7.1744 0.0000 . 1 . . 19181 . . 886 LEU H . 27477 1 1338 . 1 1 105 105 LEU HA H 1 3.3620 0.0000 . 1 . . . . . 886 LEU HA . 27477 1 1339 . 1 1 105 105 LEU HB2 H 1 1.7490 0.0000 . 2 . . . . . 886 LEU HB2 . 27477 1 1340 . 1 1 105 105 LEU HB3 H 1 1.7490 0.0000 . 2 . . . . . 886 LEU HB3 . 27477 1 1341 . 1 1 105 105 LEU HG H 1 1.4737 0.0000 . 1 . . . . . 886 LEU HG . 27477 1 1342 . 1 1 105 105 LEU HD11 H 1 0.5750 0.0000 . 2 . . . . . 886 LEU HD11 . 27477 1 1343 . 1 1 105 105 LEU HD12 H 1 0.5750 0.0000 . 2 . . . . . 886 LEU HD11 . 27477 1 1344 . 1 1 105 105 LEU HD13 H 1 0.5750 0.0000 . 2 . . . . . 886 LEU HD11 . 27477 1 1345 . 1 1 105 105 LEU HD21 H 1 1.7490 0.0000 . 2 . . . . . 886 LEU HD21 . 27477 1 1346 . 1 1 105 105 LEU HD22 H 1 1.7490 0.0000 . 2 . . . . . 886 LEU HD21 . 27477 1 1347 . 1 1 105 105 LEU HD23 H 1 1.7490 0.0000 . 2 . . . . . 886 LEU HD21 . 27477 1 1348 . 1 1 105 105 LEU C C 13 176.9430 0.0000 . 1 . . . . . 886 LEU C . 27477 1 1349 . 1 1 105 105 LEU CA C 13 59.4880 0.0000 . 1 . . 19179 . . 886 LEU CA . 27477 1 1350 . 1 1 105 105 LEU CB C 13 41.7176 0.0000 . 1 . . 18360 . . 886 LEU CB . 27477 1 1351 . 1 1 105 105 LEU CG C 13 29.7130 0.0000 . 1 . . . . . 886 LEU CG . 27477 1 1352 . 1 1 105 105 LEU CD1 C 13 25.9630 0.0000 . 2 . . . . . 886 LEU CD1 . 27477 1 1353 . 1 1 105 105 LEU CD2 C 13 27.0840 0.0000 . 2 . . . . . 886 LEU CD2 . 27477 1 1354 . 1 1 105 105 LEU N N 15 119.9875 0.0000 . 1 . . 19183 . . 886 LEU N . 27477 1 1355 . 1 1 106 106 LYS H H 1 8.4072 0.0000 . 1 . . 18899 . . 887 LYS H . 27477 1 1356 . 1 1 106 106 LYS HA H 1 3.1538 0.0000 . 1 . . . . . 887 LYS HA . 27477 1 1357 . 1 1 106 106 LYS HB2 H 1 1.3614 0.0000 . 2 . . . . . 887 LYS HB2 . 27477 1 1358 . 1 1 106 106 LYS HB3 H 1 1.3614 0.0000 . 2 . . . . . 887 LYS HB3 . 27477 1 1359 . 1 1 106 106 LYS HG2 H 1 1.0026 0.0000 . 2 . . . . . 887 LYS HG2 . 27477 1 1360 . 1 1 106 106 LYS HG3 H 1 1.0026 0.0000 . 2 . . . . . 887 LYS HG3 . 27477 1 1361 . 1 1 106 106 LYS HD2 H 1 1.7117 0.0000 . 2 . . . . . 887 LYS HD2 . 27477 1 1362 . 1 1 106 106 LYS HD3 H 1 1.7117 0.0000 . 2 . . . . . 887 LYS HD3 . 27477 1 1363 . 1 1 106 106 LYS HE2 H 1 2.8727 0.0000 . 2 . . . . . 887 LYS HE2 . 27477 1 1364 . 1 1 106 106 LYS HE3 H 1 2.8727 0.0000 . 2 . . . . . 887 LYS HE3 . 27477 1 1365 . 1 1 106 106 LYS C C 13 176.9429 0.0000 . 1 . . 20025 . . 887 LYS C . 27477 1 1366 . 1 1 106 106 LYS CA C 13 58.8256 0.0000 . 1 . . 21053 . . 887 LYS CA . 27477 1 1367 . 1 1 106 106 LYS CB C 13 32.2964 0.0000 . 1 . . 18801 . . 887 LYS CB . 27477 1 1368 . 1 1 106 106 LYS CG C 13 24.7440 0.0000 . 1 . . . . . 887 LYS CG . 27477 1 1369 . 1 1 106 106 LYS CD C 13 29.9950 0.0000 . 1 . . . . . 887 LYS CD . 27477 1 1370 . 1 1 106 106 LYS CE C 13 42.1930 0.0000 . 1 . . . . . 887 LYS CE . 27477 1 1371 . 1 1 106 106 LYS N N 15 119.0425 0.0000 . 1 . . 18901 . . 887 LYS N . 27477 1 1372 . 1 1 107 107 GLU H H 1 7.6402 0.0000 . 1 . . 20896 . . 888 GLU H . 27477 1 1373 . 1 1 107 107 GLU HA H 1 3.8080 0.0000 . 1 . . . . . 888 GLU HA . 27477 1 1374 . 1 1 107 107 GLU HB2 H 1 1.9970 0.0000 . 2 . . . . . 888 GLU HB2 . 27477 1 1375 . 1 1 107 107 GLU HB3 H 1 1.9970 0.0000 . 2 . . . . . 888 GLU HB3 . 27477 1 1376 . 1 1 107 107 GLU HG2 H 1 2.2610 0.0000 . 2 . . . . . 888 GLU HG2 . 27477 1 1377 . 1 1 107 107 GLU HG3 H 1 2.0480 0.0000 . 2 . . . . . 888 GLU HG3 . 27477 1 1378 . 1 1 107 107 GLU C C 13 179.7250 0.0000 . 1 . . . . . 888 GLU C . 27477 1 1379 . 1 1 107 107 GLU CA C 13 59.3287 0.0000 . 1 . . 19680 . . 888 GLU CA . 27477 1 1380 . 1 1 107 107 GLU CB C 13 29.2590 0.0000 . 1 . . . . . 888 GLU CB . 27477 1 1381 . 1 1 107 107 GLU CG C 13 36.0580 0.0000 . 1 . . . . . 888 GLU CG . 27477 1 1382 . 1 1 107 107 GLU N N 15 116.9233 0.0000 . 1 . . 20897 . . 888 GLU N . 27477 1 1383 . 1 1 108 108 LYS H H 1 7.8884 0.0000 . 1 . . 19679 . . 889 LYS H . 27477 1 1384 . 1 1 108 108 LYS HA H 1 4.0039 0.0000 . 1 . . . . . 889 LYS HA . 27477 1 1385 . 1 1 108 108 LYS HB2 H 1 1.7020 0.0000 . 2 . . . . . 889 LYS HB2 . 27477 1 1386 . 1 1 108 108 LYS HB3 H 1 1.7020 0.0000 . 2 . . . . . 889 LYS HB3 . 27477 1 1387 . 1 1 108 108 LYS HG2 H 1 1.4101 0.0000 . 2 . . . . . 889 LYS HG2 . 27477 1 1388 . 1 1 108 108 LYS HG3 H 1 1.4101 0.0000 . 2 . . . . . 889 LYS HG3 . 27477 1 1389 . 1 1 108 108 LYS HD2 H 1 1.6361 0.0000 . 2 . . . . . 889 LYS HD2 . 27477 1 1390 . 1 1 108 108 LYS HD3 H 1 1.6361 0.0000 . 2 . . . . . 889 LYS HD3 . 27477 1 1391 . 1 1 108 108 LYS HE2 H 1 3.1726 0.0000 . 2 . . . . . 889 LYS HE2 . 27477 1 1392 . 1 1 108 108 LYS HE3 H 1 3.1726 0.0000 . 2 . . . . . 889 LYS HE3 . 27477 1 1393 . 1 1 108 108 LYS C C 13 179.1810 0.0000 . 1 . . 20271 . . 889 LYS C . 27477 1 1394 . 1 1 108 108 LYS CA C 13 58.2590 0.0000 . 1 . . . . . 889 LYS CA . 27477 1 1395 . 1 1 108 108 LYS CB C 13 31.9986 0.0000 . 1 . . 18474 . . 889 LYS CB . 27477 1 1396 . 1 1 108 108 LYS CG C 13 25.4170 0.0000 . 1 . . . . . 889 LYS CG . 27477 1 1397 . 1 1 108 108 LYS CD C 13 28.5460 0.0000 . 1 . . . . . 889 LYS CD . 27477 1 1398 . 1 1 108 108 LYS CE C 13 42.5430 0.0000 . 1 . . . . . 889 LYS CE . 27477 1 1399 . 1 1 108 108 LYS N N 15 117.9822 0.0000 . 1 . . 19681 . . 889 LYS N . 27477 1 1400 . 1 1 109 109 LEU H H 1 8.3008 0.0000 . 1 . . 20798 . . 890 LEU H . 27477 1 1401 . 1 1 109 109 LEU HA H 1 4.1220 0.0000 . 1 . . . . . 890 LEU HA . 27477 1 1402 . 1 1 109 109 LEU HB2 H 1 1.9434 0.0000 . 2 . . . . . 890 LEU HB2 . 27477 1 1403 . 1 1 109 109 LEU HB3 H 1 1.4567 0.0000 . 2 . . . . . 890 LEU HB3 . 27477 1 1404 . 1 1 109 109 LEU HD11 H 1 0.9301 0.0000 . 2 . . . . . 890 LEU HD11 . 27477 1 1405 . 1 1 109 109 LEU HD12 H 1 0.9301 0.0000 . 2 . . . . . 890 LEU HD11 . 27477 1 1406 . 1 1 109 109 LEU HD13 H 1 0.9301 0.0000 . 2 . . . . . 890 LEU HD11 . 27477 1 1407 . 1 1 109 109 LEU HD21 H 1 1.0191 0.0000 . 2 . . . . . 890 LEU HD21 . 27477 1 1408 . 1 1 109 109 LEU HD22 H 1 1.0191 0.0000 . 2 . . . . . 890 LEU HD21 . 27477 1 1409 . 1 1 109 109 LEU HD23 H 1 1.0191 0.0000 . 2 . . . . . 890 LEU HD21 . 27477 1 1410 . 1 1 109 109 LEU C C 13 178.9370 0.0000 . 1 . . 20205 . . 890 LEU C . 27477 1 1411 . 1 1 109 109 LEU CA C 13 58.0356 0.0000 . 1 . . 19164 . . 890 LEU CA . 27477 1 1412 . 1 1 109 109 LEU CB C 13 41.4758 0.0000 . 1 . . 18375 . . 890 LEU CB . 27477 1 1413 . 1 1 109 109 LEU CD1 C 13 25.5380 0.0000 . 2 . . . . . 890 LEU CD1 . 27477 1 1414 . 1 1 109 109 LEU CD2 C 13 22.8087 0.0000 . 2 . . . . . 890 LEU CD2 . 27477 1 1415 . 1 1 109 109 LEU N N 15 119.4902 0.0000 . 1 . . 20799 . . 890 LEU N . 27477 1 1416 . 1 1 110 110 LEU H H 1 8.3653 0.0000 . 1 . . 18074 . . 891 LEU H . 27477 1 1417 . 1 1 110 110 LEU HA H 1 4.1140 0.0000 . 1 . . . . . 891 LEU HA . 27477 1 1418 . 1 1 110 110 LEU HB2 H 1 1.9800 0.0000 . 2 . . . . . 891 LEU HB2 . 27477 1 1419 . 1 1 110 110 LEU HB3 H 1 1.5030 0.0000 . 2 . . . . . 891 LEU HB3 . 27477 1 1420 . 1 1 110 110 LEU HG H 1 0.9130 0.0000 . 1 . . . . . 891 LEU HG . 27477 1 1421 . 1 1 110 110 LEU HD11 H 1 0.9300 0.0000 . 2 . . . . . 891 LEU HD11 . 27477 1 1422 . 1 1 110 110 LEU HD12 H 1 0.9300 0.0000 . 2 . . . . . 891 LEU HD11 . 27477 1 1423 . 1 1 110 110 LEU HD13 H 1 0.9300 0.0000 . 2 . . . . . 891 LEU HD11 . 27477 1 1424 . 1 1 110 110 LEU C C 13 179.1857 0.0000 . 1 . . 21711 . . 891 LEU C . 27477 1 1425 . 1 1 110 110 LEU CA C 13 58.4121 0.0000 . 1 . . 18096 . . 891 LEU CA . 27477 1 1426 . 1 1 110 110 LEU CB C 13 41.1540 0.0000 . 1 . . 18432 . . 891 LEU CB . 27477 1 1427 . 1 1 110 110 LEU CG C 13 25.8050 0.0000 . 1 . . . . . 891 LEU CG . 27477 1 1428 . 1 1 110 110 LEU CD1 C 13 22.7160 0.0000 . 2 . . . . . 891 LEU CD1 . 27477 1 1429 . 1 1 110 110 LEU N N 15 118.0857 0.0000 . 1 . . 18076 . . 891 LEU N . 27477 1 1430 . 1 1 111 111 PHE H H 1 7.6821 0.0000 . 1 . . 20582 . . 892 PHE H . 27477 1 1431 . 1 1 111 111 PHE HA H 1 4.1950 0.0000 . 1 . . . . . 892 PHE HA . 27477 1 1432 . 1 1 111 111 PHE HB2 H 1 3.2230 0.0000 . 2 . . . . . 892 PHE HB2 . 27477 1 1433 . 1 1 111 111 PHE HB3 H 1 3.2230 0.0000 . 2 . . . . . 892 PHE HB3 . 27477 1 1434 . 1 1 111 111 PHE HD1 H 1 7.2051 0.0000 . 3 . . . . . 892 PHE HD1 . 27477 1 1435 . 1 1 111 111 PHE HD2 H 1 7.2051 0.0000 . 3 . . . . . 892 PHE HD2 . 27477 1 1436 . 1 1 111 111 PHE HE1 H 1 7.3479 0.0000 . 3 . . . . . 892 PHE HE1 . 27477 1 1437 . 1 1 111 111 PHE HE2 H 1 7.3479 0.0000 . 3 . . . . . 892 PHE HE2 . 27477 1 1438 . 1 1 111 111 PHE C C 13 177.8108 0.0000 . 1 . . 20295 . . 892 PHE C . 27477 1 1439 . 1 1 111 111 PHE CA C 13 61.1274 0.0000 . 1 . . 19605 . . 892 PHE CA . 27477 1 1440 . 1 1 111 111 PHE CB C 13 38.8789 0.0000 . 1 . . 18435 . . 892 PHE CB . 27477 1 1441 . 1 1 111 111 PHE CD1 C 13 132.8250 0.0000 . 3 . . . . . 892 PHE CD1 . 27477 1 1442 . 1 1 111 111 PHE CD2 C 13 131.8250 0.0000 . 3 . . . . . 892 PHE CD2 . 27477 1 1443 . 1 1 111 111 PHE CE1 C 13 131.5280 0.0000 . 3 . . . . . 892 PHE CE1 . 27477 1 1444 . 1 1 111 111 PHE CE2 C 13 131.5280 0.0000 . 3 . . . . . 892 PHE CE2 . 27477 1 1445 . 1 1 111 111 PHE N N 15 118.0347 0.0000 . 1 . . 20584 . . 892 PHE N . 27477 1 1446 . 1 1 112 112 ALA H H 1 7.8125 0.0000 . 1 . . 18377 . . 893 ALA H . 27477 1 1447 . 1 1 112 112 ALA HA H 1 3.9950 0.0000 . 1 . . . . . 893 ALA HA . 27477 1 1448 . 1 1 112 112 ALA HB1 H 1 1.4380 0.0000 . 1 . . . . . 893 ALA HB1 . 27477 1 1449 . 1 1 112 112 ALA HB2 H 1 1.4380 0.0000 . 1 . . . . . 893 ALA HB1 . 27477 1 1450 . 1 1 112 112 ALA HB3 H 1 1.4380 0.0000 . 1 . . . . . 893 ALA HB1 . 27477 1 1451 . 1 1 112 112 ALA C C 13 179.6178 0.0000 . 1 . . 21059 . . 893 ALA C . 27477 1 1452 . 1 1 112 112 ALA CA C 13 54.6945 0.0000 . 1 . . 19764 . . 893 ALA CA . 27477 1 1453 . 1 1 112 112 ALA CB C 13 18.2686 0.0000 . 1 . . 18564 . . 893 ALA CB . 27477 1 1454 . 1 1 112 112 ALA N N 15 119.9863 0.0000 . 1 . . 18379 . . 893 ALA N . 27477 1 1455 . 1 1 113 113 ILE H H 1 7.7416 0.0000 . 1 . . 20902 . . 894 ILE H . 27477 1 1456 . 1 1 113 113 ILE HA H 1 3.7760 0.0000 . 1 . . . . . 894 ILE HA . 27477 1 1457 . 1 1 113 113 ILE HB H 1 2.0090 0.0000 . 1 . . . . . 894 ILE HB . 27477 1 1458 . 1 1 113 113 ILE HG12 H 1 1.5070 0.0000 . 2 . . . . . 894 ILE HG12 . 27477 1 1459 . 1 1 113 113 ILE HG13 H 1 1.5070 0.0000 . 2 . . . . . 894 ILE HG13 . 27477 1 1460 . 1 1 113 113 ILE HG21 H 1 0.7930 0.0000 . 1 . . . . . 894 ILE HG21 . 27477 1 1461 . 1 1 113 113 ILE HG22 H 1 0.7930 0.0000 . 1 . . . . . 894 ILE HG21 . 27477 1 1462 . 1 1 113 113 ILE HG23 H 1 0.7930 0.0000 . 1 . . . . . 894 ILE HG21 . 27477 1 1463 . 1 1 113 113 ILE HD11 H 1 0.9830 0.0000 . 1 . . . . . 894 ILE HD11 . 27477 1 1464 . 1 1 113 113 ILE HD12 H 1 0.9830 0.0000 . 1 . . . . . 894 ILE HD11 . 27477 1 1465 . 1 1 113 113 ILE HD13 H 1 0.9830 0.0000 . 1 . . . . . 894 ILE HD11 . 27477 1 1466 . 1 1 113 113 ILE C C 13 176.8884 0.0000 . 1 . . 20936 . . 894 ILE C . 27477 1 1467 . 1 1 113 113 ILE CA C 13 63.5263 0.0000 . 1 . . 18729 . . 894 ILE CA . 27477 1 1468 . 1 1 113 113 ILE CB C 13 38.0702 0.0000 . 1 . . 20937 . . 894 ILE CB . 27477 1 1469 . 1 1 113 113 ILE CG1 C 13 26.3870 0.0000 . 1 . . . . . 894 ILE CG1 . 27477 1 1470 . 1 1 113 113 ILE CG2 C 13 16.7830 0.0000 . 1 . . . . . 894 ILE CG2 . 27477 1 1471 . 1 1 113 113 ILE CD1 C 13 14.4100 0.0000 . 1 . . . . . 894 ILE CD1 . 27477 1 1472 . 1 1 113 113 ILE N N 15 109.9519 0.0000 . 1 . . 20903 . . 894 ILE N . 27477 1 1473 . 1 1 114 114 GLU H H 1 7.6898 0.0000 . 1 . . 19112 . . 895 GLU H . 27477 1 1474 . 1 1 114 114 GLU HA H 1 4.1970 0.0000 . 1 . . . . . 895 GLU HA . 27477 1 1475 . 1 1 114 114 GLU HB2 H 1 2.0250 0.0000 . 2 . . . . . 895 GLU HB2 . 27477 1 1476 . 1 1 114 114 GLU HB3 H 1 2.0250 0.0000 . 2 . . . . . 895 GLU HB3 . 27477 1 1477 . 1 1 114 114 GLU HG2 H 1 2.4000 0.0000 . 2 . . . . . 895 GLU HG2 . 27477 1 1478 . 1 1 114 114 GLU HG3 H 1 2.2630 0.0000 . 2 . . . . . 895 GLU HG3 . 27477 1 1479 . 1 1 114 114 GLU C C 13 177.4057 0.0000 . 1 . . 20934 . . 895 GLU C . 27477 1 1480 . 1 1 114 114 GLU CA C 13 57.7190 0.0000 . 1 . . 17538 . . 895 GLU CA . 27477 1 1481 . 1 1 114 114 GLU CB C 13 29.7047 0.0000 . 1 . . 20935 . . 895 GLU CB . 27477 1 1482 . 1 1 114 114 GLU CG C 13 36.1730 0.0000 . 1 . . . . . 895 GLU CG . 27477 1 1483 . 1 1 114 114 GLU N N 15 121.0138 0.0000 . 1 . . 19114 . . 895 GLU N . 27477 1 1484 . 1 1 115 115 GLU H H 1 7.7695 0.0000 . 1 . . 20261 . . 896 GLU H . 27477 1 1485 . 1 1 115 115 GLU HA H 1 4.1729 0.0000 . 1 . . . . . 896 GLU HA . 27477 1 1486 . 1 1 115 115 GLU HB2 H 1 1.7828 0.0000 . 2 . . . . . 896 GLU HB2 . 27477 1 1487 . 1 1 115 115 GLU HB3 H 1 1.7828 0.0000 . 2 . . . . . 896 GLU HB3 . 27477 1 1488 . 1 1 115 115 GLU HG2 H 1 2.0497 0.0000 . 2 . . . . . 896 GLU HG2 . 27477 1 1489 . 1 1 115 115 GLU HG3 H 1 2.0497 0.0000 . 2 . . . . . 896 GLU HG3 . 27477 1 1490 . 1 1 115 115 GLU C C 13 176.8950 0.0000 . 1 . . . . . 896 GLU C . 27477 1 1491 . 1 1 115 115 GLU CA C 13 56.9754 0.0000 . 1 . . 19188 . . 896 GLU CA . 27477 1 1492 . 1 1 115 115 GLU CB C 13 29.7421 0.0000 . 1 . . 18468 . . 896 GLU CB . 27477 1 1493 . 1 1 115 115 GLU CG C 13 35.8840 0.0000 . 1 . . . . . 896 GLU CG . 27477 1 1494 . 1 1 115 115 GLU N N 15 119.1121 0.0000 . 1 . . 20263 . . 896 GLU N . 27477 1 1495 . 1 1 116 116 THR H H 1 7.7878 0.0000 . 1 . . 20876 . . 897 THR H . 27477 1 1496 . 1 1 116 116 THR HA H 1 4.2840 0.0000 . 1 . . . . . 897 THR HA . 27477 1 1497 . 1 1 116 116 THR HB H 1 4.2880 0.0000 . 1 . . . . . 897 THR HB . 27477 1 1498 . 1 1 116 116 THR HG21 H 1 1.3050 0.0000 . 1 . . . . . 897 THR HG21 . 27477 1 1499 . 1 1 116 116 THR HG22 H 1 1.3050 0.0000 . 1 . . . . . 897 THR HG21 . 27477 1 1500 . 1 1 116 116 THR HG23 H 1 1.3050 0.0000 . 1 . . . . . 897 THR HG21 . 27477 1 1501 . 1 1 116 116 THR C C 13 174.7450 0.0000 . 1 . . . . . 897 THR C . 27477 1 1502 . 1 1 116 116 THR CA C 13 62.5864 0.0000 . 1 . . 19338 . . 897 THR CA . 27477 1 1503 . 1 1 116 116 THR CB C 13 69.8661 0.0000 . 1 . . 18606 . . 897 THR CB . 27477 1 1504 . 1 1 116 116 THR CG2 C 13 21.7010 0.0000 . 1 . . . . . 897 THR CG2 . 27477 1 1505 . 1 1 116 116 THR N N 15 113.9723 0.0000 . 1 . . 20877 . . 897 THR N . 27477 1 1506 . 1 1 117 117 GLU H H 1 8.3908 0.0000 . 1 . . 18335 . . 898 GLU H . 27477 1 1507 . 1 1 117 117 GLU HA H 1 4.2970 0.0000 . 1 . . . . . 898 GLU HA . 27477 1 1508 . 1 1 117 117 GLU HB2 H 1 2.0050 0.0000 . 2 . . . . . 898 GLU HB2 . 27477 1 1509 . 1 1 117 117 GLU HB3 H 1 2.0050 0.0000 . 2 . . . . . 898 GLU HB3 . 27477 1 1510 . 1 1 117 117 GLU HG2 H 1 2.2760 0.0000 . 2 . . . . . 898 GLU HG2 . 27477 1 1511 . 1 1 117 117 GLU HG3 H 1 2.2760 0.0000 . 2 . . . . . 898 GLU HG3 . 27477 1 1512 . 1 1 117 117 GLU C C 13 176.8961 0.0000 . 1 . . 20085 . . 898 GLU C . 27477 1 1513 . 1 1 117 117 GLU CA C 13 57.0361 0.0000 . 1 . . 18228 . . 898 GLU CA . 27477 1 1514 . 1 1 117 117 GLU CB C 13 29.6580 0.0000 . 1 . . . . . 898 GLU CB . 27477 1 1515 . 1 1 117 117 GLU CG C 13 36.0450 0.0000 . 1 . . . . . 898 GLU CG . 27477 1 1516 . 1 1 117 117 GLU N N 15 123.0860 0.0000 . 1 . . 18337 . . 898 GLU N . 27477 1 1517 . 1 1 118 118 GLY H H 1 8.3829 0.0000 . 1 . . 20872 . . 899 GLY H . 27477 1 1518 . 1 1 118 118 GLY HA2 H 1 3.9010 0.0000 . 2 . . . . . 899 GLY HA2 . 27477 1 1519 . 1 1 118 118 GLY HA3 H 1 3.9010 0.0000 . 2 . . . . . 899 GLY HA3 . 27477 1 1520 . 1 1 118 118 GLY C C 13 174.1730 0.0000 . 1 . . 20385 . . 899 GLY C . 27477 1 1521 . 1 1 118 118 GLY CA C 13 45.3181 0.0000 . 1 . . 19410 . . 899 GLY CA . 27477 1 1522 . 1 1 118 118 GLY N N 15 109.2899 0.0000 . 1 . . 20873 . . 899 GLY N . 27477 1 1523 . 1 1 119 119 PHE H H 1 8.1156 0.0000 . 1 . . 20790 . . 900 PHE H . 27477 1 1524 . 1 1 119 119 PHE HA H 1 4.6342 0.0000 . 1 . . . . . 900 PHE HA . 27477 1 1525 . 1 1 119 119 PHE HB2 H 1 3.2340 0.0000 . 2 . . . . . 900 PHE HB2 . 27477 1 1526 . 1 1 119 119 PHE HB3 H 1 3.0810 0.0000 . 2 . . . . . 900 PHE HB3 . 27477 1 1527 . 1 1 119 119 PHE HD1 H 1 7.2554 0.0000 . 3 . . . . . 900 PHE HD1 . 27477 1 1528 . 1 1 119 119 PHE HD2 H 1 7.2554 0.0000 . 3 . . . . . 900 PHE HD2 . 27477 1 1529 . 1 1 119 119 PHE HE1 H 1 7.3901 0.0000 . 3 . . . . . 900 PHE HE1 . 27477 1 1530 . 1 1 119 119 PHE HE2 H 1 7.3901 0.0000 . 3 . . . . . 900 PHE HE2 . 27477 1 1531 . 1 1 119 119 PHE C C 13 176.5187 0.0000 . 1 . . 20229 . . 900 PHE C . 27477 1 1532 . 1 1 119 119 PHE CA C 13 57.9237 0.0000 . 1 . . 18225 . . 900 PHE CA . 27477 1 1533 . 1 1 119 119 PHE CB C 13 39.5572 0.0000 . 1 . . 18372 . . 900 PHE CB . 27477 1 1534 . 1 1 119 119 PHE CD1 C 13 131.8744 0.0000 . 3 . . . . . 900 PHE CD1 . 27477 1 1535 . 1 1 119 119 PHE CD2 C 13 131.8744 0.0000 . 3 . . . . . 900 PHE CD2 . 27477 1 1536 . 1 1 119 119 PHE CE1 C 13 132.3982 0.0000 . 3 . . . . . 900 PHE CE1 . 27477 1 1537 . 1 1 119 119 PHE CE2 C 13 132.3982 0.0000 . 3 . . . . . 900 PHE CE2 . 27477 1 1538 . 1 1 119 119 PHE N N 15 119.9918 0.0000 . 1 . . 20791 . . 900 PHE N . 27477 1 1539 . 1 1 120 120 GLY H H 1 8.4529 0.0000 . 1 . . 20870 . . 901 GLY H . 27477 1 1540 . 1 1 120 120 GLY HA2 H 1 3.9230 0.0000 . 2 . . . . . 901 GLY HA2 . 27477 1 1541 . 1 1 120 120 GLY HA3 H 1 3.9230 0.0000 . 2 . . . . . 901 GLY HA3 . 27477 1 1542 . 1 1 120 120 GLY C C 13 173.8213 0.0000 . 1 . . 20115 . . 901 GLY C . 27477 1 1543 . 1 1 120 120 GLY CA C 13 45.4437 0.0000 . 1 . . 17415 . . 901 GLY CA . 27477 1 1544 . 1 1 120 120 GLY N N 15 111.1104 0.0000 . 1 . . 20871 . . 901 GLY N . 27477 1 1545 . 1 1 121 121 GLN H H 1 8.1591 0.0000 . 1 . . 20788 . . 902 GLN H . 27477 1 1546 . 1 1 121 121 GLN HA H 1 4.4000 0.0000 . 1 . . . . . 902 GLN HA . 27477 1 1547 . 1 1 121 121 GLN HB2 H 1 2.1620 0.0000 . 2 . . . . . 902 GLN HB2 . 27477 1 1548 . 1 1 121 121 GLN HB3 H 1 2.0070 0.0000 . 2 . . . . . 902 GLN HB3 . 27477 1 1549 . 1 1 121 121 GLN HG2 H 1 2.3520 0.0000 . 2 . . . . . 902 GLN HG2 . 27477 1 1550 . 1 1 121 121 GLN HG3 H 1 2.3520 0.0000 . 2 . . . . . 902 GLN HG3 . 27477 1 1551 . 1 1 121 121 GLN HE21 H 1 7.6040 0.0000 . 2 . . . . . 902 GLN HE21 . 27477 1 1552 . 1 1 121 121 GLN HE22 H 1 6.8380 0.0000 . 2 . . . . . 902 GLN HE22 . 27477 1 1553 . 1 1 121 121 GLN C C 13 175.1505 0.0000 . 1 . . 20130 . . 902 GLN C . 27477 1 1554 . 1 1 121 121 GLN CA C 13 55.7411 0.0000 . 1 . . 19101 . . 902 GLN CA . 27477 1 1555 . 1 1 121 121 GLN CB C 13 29.7711 0.0000 . 1 . . 18636 . . 902 GLN CB . 27477 1 1556 . 1 1 121 121 GLN CG C 13 33.8440 0.0000 . 1 . . . . . 902 GLN CG . 27477 1 1557 . 1 1 121 121 GLN CD C 13 180.6770 0.0000 . 1 . . . . . 902 GLN CD . 27477 1 1558 . 1 1 121 121 GLN N N 15 119.9763 0.0000 . 1 . . 20789 . . 902 GLN N . 27477 1 1559 . 1 1 121 121 GLN NE2 N 15 112.7750 0.0000 . 1 . . . . . 902 GLN NE2 . 27477 1 1560 . 1 1 122 122 GLU H H 1 8.1293 0.0000 . 1 . . 18635 . . 903 GLU H . 27477 1 1561 . 1 1 122 122 GLU HA H 1 4.1190 0.0000 . 1 . . . . . 903 GLU HA . 27477 1 1562 . 1 1 122 122 GLU HB2 H 1 1.8952 0.0000 . 2 . . . . . 903 GLU HB2 . 27477 1 1563 . 1 1 122 122 GLU HB3 H 1 1.8952 0.0000 . 2 . . . . . 903 GLU HB3 . 27477 1 1564 . 1 1 122 122 GLU HG2 H 1 2.2227 0.0000 . 2 . . . . . 903 GLU HG2 . 27477 1 1565 . 1 1 122 122 GLU HG3 H 1 2.2227 0.0000 . 2 . . . . . 903 GLU HG3 . 27477 1 1566 . 1 1 122 122 GLU C C 13 181.1606 0.0000 . 1 . . 20124 . . 903 GLU C . 27477 1 1567 . 1 1 122 122 GLU CA C 13 58.1933 0.0000 . 1 . . 18957 . . 903 GLU CA . 27477 1 1568 . 1 1 122 122 GLU CB C 13 31.0341 0.0000 . 1 . . 18273 . . 903 GLU CB . 27477 1 1569 . 1 1 122 122 GLU CG C 13 36.4315 0.0000 . 1 . . . . . 903 GLU CG . 27477 1 1570 . 1 1 122 122 GLU N N 15 127.4549 0.0000 . 1 . . 18637 . . 903 GLU N . 27477 1 stop_ save_ ######################### # Spectral peak lists # ######################### save_spectral_peak_nhsqc _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_nhsqc _Spectral_peak_list.Entry_ID 27477 _Spectral_peak_list.ID 1 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 14 _Spectral_peak_list.Experiment_name '2D 1H-15N HSQC' _Spectral_peak_list.Experiment_class . _Spectral_peak_list.Experiment_type . _Spectral_peak_list.Number_of_spectral_dimensions 2 _Spectral_peak_list.Chemical_shift_list . _Spectral_peak_list.Assigned_chem_shift_list_ID . _Spectral_peak_list.Assigned_chem_shift_list_label . _Spectral_peak_list.Details . _Spectral_peak_list.Text_data_format text _Spectral_peak_list.Text_data ; label dataset sw sf HN N15 Itch-Clobe_nhsqc.nv 3061.7199707 1950.0 599.293029785 60.733001709 HN.L HN.P HN.W HN.B HN.E HN.J HN.U N15.L N15.P N15.W N15.B N15.E N15.J N15.U vol int stat comment flag0 0 {876.H} 9.34928 0.03825 0.08256 ++ {0.0} {i.hn} {876.N} 130.04791 0.29339 0.47701 ++ {0.0} {i.n} 0.0 2.9264 1 {} 0 1 {875.H} 9.11619 0.04182 0.08227 ++ {0.0} {i.hn} {875.N} 129.43286 0.31063 0.46392 ++ {0.0} {i.n} 0.0 2.4518 1 {} 0 2 {789.H} 9.21321 0.04944 0.09091 ++ {0.0} {i.hn} {789.N} 129.01900 0.20297 0.42759 ++ {0.0} {i.n} 0.0 3.4276 1 {} 0 3 {857.H} 9.42954 0.05158 0.08573 ++ {0.0} {i.hn} {857.N} 128.55273 0.27266 0.46238 ++ {0.0} {i.n} 0.0 2.8991 1 {} 0 4 {877.H} 9.01035 0.03627 0.08114 ++ {0.0} {i.hn} {877.N} 127.18530 0.24829 0.48170 ++ {0.0} {i.n} 0.0 3.4920 1 {} 0 5 {807.H} 9.10353 0.03404 0.07523 ++ {0.0} {i.hn} {807.N} 126.40372 0.27851 0.47767 ++ {0.0} {i.n} 0.0 3.0748 1 {} 0 6 {843.H} 9.35900 0.03783 0.08347 ++ {0.0} {i.hn} {843.N} 123.76980 0.24588 0.48287 ++ {0.0} {i.n} 0.0 6.8346 1 {} 0 7 {854.H} 9.40419 0.04329 0.08065 ++ {0.0} {i.hn} {854.N} 122.93891 0.20314 0.38959 ++ {0.0} {i.n} 0.0 2.2966 1 {} 0 8 {846.H} 9.03269 0.03432 0.08206 ++ {0.0} {i.hn} {846.N} 123.65416 0.28012 0.48615 ++ {0.0} {i.n} 0.0 4.3577 1 {} 0 9 {800.H} 9.11900 0.04207 0.08737 ++ {0.0} {i.hn} {800.N} 122.86815 0.19733 0.43321 ++ {0.0} {i.n} 0.0 3.9534 1 {} 0 10 {790.H} 8.75995 0.03182 0.07917 ++ {0.0} {i.hn} {790.N} 126.81859 0.20810 0.45569 ++ {0.0} {i.n} 0.0 4.9031 1 {} 0 11 {853.H} 8.51974 0.03236 0.08628 ++ {0.0} {i.hn} {853.N} 126.92143 0.27279 0.48732 ++ {0.0} {i.n} 0.0 5.1090 1 {} 0 12 {842.H} 9.43846 0.04147 0.08735 ++ {0.0} {i.hn} {842.N} 118.91814 0.21572 0.45535 ++ {0.0} {i.n} 0.0 3.9660 1 {} 0 13 {801.H} 9.17362 0.03995 0.08837 ++ {0.0} {i.hn} {801.N} 119.00986 0.28201 0.45736 ++ {0.0} {i.n} 0.0 2.3364 1 {} 0 14 {870.H} 9.03889 0.04142 0.08136 ++ {0.0} {i.hn} {870.N} 119.24168 0.21871 0.47457 ++ {0.0} {i.n} 0.0 4.7099 1 {} 0 15 {804.H} 8.98389 0.04137 0.08532 ++ {0.0} {i.hn} {804.N} 119.71569 0.18757 0.45323 ++ {0.0} {i.n} 0.0 5.5893 1 {} 0 16 {869.H} 8.89565 0.03518 0.07848 ++ {0.0} {i.hn} {869.N} 118.65135 0.24473 0.47098 ++ {0.0} {i.n} 0.0 4.3319 1 {} 0 17 {849.H} 8.83834 0.03143 0.07331 ++ {0.0} {i.hn} {849.N} 117.85764 0.20561 0.46356 ++ {0.0} {i.n} 0.0 8.1531 1 {} 0 18 {862.H} 8.94983 0.03716 0.08713 ++ {0.0} {i.hn} {862.N} 117.63749 0.29117 0.49560 ++ {0.0} {i.n} 0.0 5.1235 1 {} 0 19 {798.H} 8.87378 0.02389 0.03414 ++ {0.0} {i.hn} {798.N} 120.75222 0.22260 0.45798 ++ {0.0} {i.n} 0.0 4.4530 1 {} 0 20 {803.H} 8.83170 0.03982 0.05689 ++ {0.0} {i.hn} {803.N} 120.79564 0.22960 0.45959 ++ {0.0} {i.n} 0.0 5.0103 1 {} 0 21 {830.H} 8.82618 0.03351 0.07871 ++ {0.0} {i.hn} {830.N} 122.48223 0.17834 0.42069 ++ {0.0} {i.n} 0.0 5.0786 1 {} 0 22 {815.H} 8.73945 0.03162 0.06810 ++ {0.0} {i.hn} {815.N} 122.83978 0.25718 0.48484 ++ {0.0} {i.n} 0.0 3.8974 1 {} 0 23 {829.H} 8.77917 0.03853 0.07965 ++ {0.0} {i.hn} {829.N} 123.14143 0.28379 0.58690 ++ {0.0} {i.n} 0.0 7.3603 1 {} 0 24 {839.H} 8.69142 0.06019 0.12516 ++ {0.0} {i.hn} {839.N} 123.15051 0.27350 0.57338 ++ {0.0} {i.n} 0.0 11.6576 1 {} 0 25 {828.H} 8.69332 0.03130 0.08387 ++ {0.0} {i.hn} {828.N} 121.02179 0.30047 0.48877 ++ {0.0} {i.n} 0.0 5.6144 1 {} 0 26 {824.H} 8.69827 0.03764 0.07828 ++ {0.0} {i.hn} {824.N} 120.08382 0.18167 0.42257 ++ {0.0} {i.n} 0.0 5.0059 1 {} 0 27 {811.H} 8.64606 0.03042 0.07949 ++ {0.0} {i.hn} {811.N} 119.42406 0.19288 0.43592 ++ {0.0} {i.n} 0.0 5.8606 1 {} 0 28 {786.H} 8.42216 0.02789 0.12007 ++ {0.0} {i.hn} {786.N} 122.26904 0.26296 0.46883 ++ {0.0} {i.n} 0.0 28.1452 1 {} 0 29 {812.H} 8.46676 0.04492 0.06374 ++ {0.0} {i.hn} {812.N} 122.48264 0.18661 0.39958 ++ {0.0} {i.n} 0.0 4.5265 1 {} 0 30 {855.H} 8.48182 0.04207 0.08220 ++ {0.0} {i.hn} {855.N} 121.62257 0.26979 0.58568 ++ {0.0} {i.n} 0.0 4.1187 1 {} 0 31 {898.H} 8.38737 0.02595 0.06688 ++ {0.0} {i.hn} {898.N} 123.24906 0.23831 0.44900 ++ {0.0} {i.n} 0.0 10.5538 1 {} 0 32 {787.H} 8.38049 0.03283 0.06235 ++ {0.0} {i.hn} {787.N} 122.84125 0.43897 0.62710 ++ {0.0} {i.n} 0.0 16.4622 1 {} 0 33 {788.H} 8.39991 0.03995 0.08565 ++ {0.0} {i.hn} {788.N} 124.27422 0.29527 0.47864 ++ {0.0} {i.n} 0.0 8.8929 1 {} 0 34 {852.H} 8.43101 0.02952 0.07163 ++ {0.0} {i.hn} {852.N} 125.30023 0.23128 0.46303 ++ {0.0} {i.n} 0.0 4.8046 1 {} 0 35 {837.H} 8.28519 0.04495 0.08705 ++ {0.0} {i.hn} {837.N} 125.41679 0.25539 0.47705 ++ {0.0} {i.n} 0.0 9.1419 1 {} 0 36 {903.H} 8.12806 0.02676 0.05890 ++ {0.0} {i.hn} {903.N} 127.32750 0.15388 0.39557 ++ {0.0} {i.n} 0.0 33.9826 1 {} 0 37 {858.H} 7.20623 0.04168 0.08351 ++ {0.0} {i.hn} {858.N} 126.84962 0.18193 0.36501 ++ {0.0} {i.n} 0.0 2.2227 1 {} 0 38 {880.H} 8.29107 0.03235 0.07498 ++ {0.0} {i.hn} {880.N} 123.88630 0.22485 0.46556 ++ {0.0} {i.n} 0.0 5.1830 1 {} 0 39 {814.H} 8.20022 0.03371 0.08968 ++ {0.0} {i.hn} {814.N} 122.64722 0.27292 0.50074 ++ {0.0} {i.n} 0.0 6.8213 1 {} 0 40 {799.H} 8.33230 0.03444 0.07440 ++ {0.0} {i.hn} {799.N} 121.55460 0.19660 0.44096 ++ {0.0} {i.n} 0.0 5.8310 1 {} 0 41 {792.H} 7.85884 0.03509 0.07857 ++ {0.0} {i.hn} {792.N} 122.21099 0.18043 0.41304 ++ {0.0} {i.n} 0.0 3.9805 1 {} 0 42 {883.H} 7.75164 0.03377 0.07586 ++ {0.0} {i.hn} {883.N} 121.96128 0.14345 0.28715 ++ {0.0} {i.n} 0.0 4.4358 1 {} 0 43 {895.H} 7.68619 0.04102 0.07965 ++ {0.0} {i.hn} {895.N} 120.89721 0.27505 0.49379 ++ {0.0} {i.n} 0.0 6.9374 1 {} 0 44 {836.H} 7.74821 0.03095 0.05689 ++ {0.0} {i.hn} {836.N} 120.87155 0.29112 0.46964 ++ {0.0} {i.n} 0.0 8.4556 1 {} 0 45 {785.H} 8.23483 0.02272 0.04856 ++ {0.0} {i.hn} {785.N} 120.03482 0.20142 0.44683 ++ {0.0} {i.n} 0.0 34.4613 1 {} 0 46 {902.H} 8.15478 0.03344 0.05689 ++ {0.0} {i.hn} {902.N} 119.99462 0.17315 0.42923 ++ {0.0} {i.n} 0.0 31.3904 1 {} 0 47 {900.H} 8.11135 0.03982 0.05689 ++ {0.0} {i.hn} {900.N} 120.07710 0.14631 0.37889 ++ {0.0} {i.n} 0.0 17.0552 1 {} 0 48 {822.H} 8.39847 0.02852 0.08401 ++ {0.0} {i.hn} {822.N} 119.63994 0.28890 0.47782 ++ {0.0} {i.n} 0.0 8.9935 1 {} 0 49 {823.H} 8.21146 0.02852 0.08401 ++ {0.0} {i.hn} {823.N} 120.38757 0.28890 0.47782 ++ {0.0} {i.n} 0.0 8.9935 1 {} 0 50 {826.H} 7.97880 0.03271 0.08281 ++ {0.0} {i.hn} {826.N} 120.00565 0.22738 0.48113 ++ {0.0} {i.n} 0.0 7.1947 1 {} 0 51 {890.H} 8.30119 0.05262 0.11037 ++ {0.0} {i.hn} {890.N} 119.38016 0.33617 0.59692 ++ {0.0} {i.n} 0.0 6.6184 1 {} 0 52 {887.H} 8.40345 0.04278 0.09580 ++ {0.0} {i.hn} {887.N} 119.06104 0.26385 0.47948 ++ {0.0} {i.n} 0.0 4.3468 1 {} 0 53 {856.H} 8.26901 0.02852 0.08401 ++ {0.0} {i.hn} {856.N} 119.46906 0.28890 0.47782 ++ {0.0} {i.n} 0.0 8.9935 1 {} 0 54 {891.H} 8.36924 0.03968 0.09535 ++ {0.0} {i.hn} {891.N} 118.22656 0.26760 0.51513 ++ {0.0} {i.n} 0.0 6.3479 1 {} 0 55 {791.H} 8.34249 0.05575 0.07965 ++ {0.0} {i.hn} {791.N} 118.00344 0.35527 0.66635 ++ {0.0} {i.n} 0.0 8.1826 1 {} 0 56 {825.H} 8.30111 0.03982 0.05689 ++ {0.0} {i.hn} {825.N} 118.04744 0.21706 0.47096 ++ {0.0} {i.n} 0.0 6.2029 1 {} 0 57 {871.H} 8.22943 0.03361 0.07965 ++ {0.0} {i.hn} {871.N} 117.97035 0.19255 0.48018 ++ {0.0} {i.n} 0.0 7.4930 1 {} 0 58 {867.H} 8.14302 0.03561 0.07762 ++ {0.0} {i.hn} {867.N} 117.75513 0.30932 0.48681 ++ {0.0} {i.n} 0.0 5.1457 1 {} 0 59 {813.H} 8.09145 0.03052 0.07267 ++ {0.0} {i.hn} {813.N} 117.37434 0.31350 0.52440 ++ {0.0} {i.n} 0.0 6.0807 1 {} 0 60 {816.H} 8.03016 0.04722 0.10162 ++ {0.0} {i.hn} {816.N} 117.86203 0.21993 0.47703 ++ {0.0} {i.n} 0.0 5.5577 1 {} 0 61 {896.H} 7.77302 0.03020 0.07828 ++ {0.0} {i.hn} {896.N} 119.17889 0.21212 0.46657 ++ {0.0} {i.n} 0.0 6.3145 1 {} 0 62 {793.H} 7.73172 0.03551 0.06637 ++ {0.0} {i.hn} {793.N} 119.62032 0.31820 0.62710 ++ {0.0} {i.n} 0.0 3.1602 1 {} 0 63 {806.H} 7.74779 0.02690 0.06282 ++ {0.0} {i.hn} {806.N} 120.10848 0.19889 0.36364 ++ {0.0} {i.n} 0.0 6.3963 1 {} 0 64 {893.H} 7.80953 0.04189 0.07965 ++ {0.0} {i.hn} {893.N} 120.02838 0.25008 0.46593 ++ {0.0} {i.n} 0.0 7.3528 1 {} 0 65 {885.H} 7.59588 0.03616 0.07634 ++ {0.0} {i.hn} {885.N} 119.86911 0.33897 0.47282 ++ {0.0} {i.n} 0.0 5.3116 1 {} 0 66 {810.H} 7.60370 0.04408 0.09699 ++ {0.0} {i.hn} {810.N} 119.28675 0.33117 0.46037 ++ {0.0} {i.n} 0.0 5.4164 1 {} 0 67 {886.H} 7.17045 0.03638 0.09639 ++ {0.0} {i.hn} {886.N} 120.13679 0.25473 0.47258 ++ {0.0} {i.n} 0.0 4.3991 1 {} 0 68 {859.H} 6.53364 0.03766 0.07811 ++ {0.0} {i.hn} {859.N} 125.37622 0.29905 0.58414 ++ {0.0} {i.n} 0.0 2.6727 1 {} 0 69 {797.H} 6.85295 0.04142 0.08348 ++ {0.0} {i.hn} {797.N} 121.61040 0.18319 0.45245 ++ {0.0} {i.n} 0.0 9.7888 1 {} 0 70 {845.H} 6.67859 0.02749 0.06591 ++ {0.0} {i.hn} {845.N} 120.06940 0.17986 0.42666 ++ {0.0} {i.n} 0.0 5.7535 1 {} 0 71 {809.H} 6.41419 0.03657 0.08970 ++ {0.0} {i.hn} {809.N} 116.61086 0.21827 0.46024 ++ {0.0} {i.n} 0.0 4.3700 1 {} 0 72 {892.H} 7.68080 0.03259 0.08463 ++ {0.0} {i.hn} {892.N} 118.06158 0.17845 0.42944 ++ {0.0} {i.n} 0.0 6.2472 1 {} 0 73 {818.H} 7.82339 0.03372 0.08070 ++ {0.0} {i.hn} {818.N} 118.28316 0.29343 0.47624 ++ {0.0} {i.n} 0.0 7.3659 1 {} 0 74 {817.H} 7.81754 0.05231 0.10498 ++ {0.0} {i.hn} {817.N} 117.54372 0.29820 0.56202 ++ {0.0} {i.n} 0.0 5.9208 1 {} 0 75 {873.H} 7.87412 0.05870 0.07965 ++ {0.0} {i.hn} {873.N} 117.32909 0.19116 0.62710 ++ {0.0} {i.n} 0.0 4.0739 1 {} 0 76 {889.H} 7.89057 0.02992 0.09328 ++ {0.0} {i.hn} {889.N} 117.88950 0.20753 0.44588 ++ {0.0} {i.n} 0.0 7.9124 1 {} 0 77 {795.H} 7.89537 0.02992 0.09328 ++ {0.0} {i.hn} {795.N} 118.16720 0.20753 0.44588 ++ {0.0} {i.n} 0.0 7.9124 1 {} 0 78 {835.H} 8.16868 0.02992 0.09328 ++ {0.0} {i.hn} {835.N} 116.73602 0.20753 0.44588 ++ {0.0} {i.n} 0.0 7.9124 1 {} 0 79 {884.H} 8.37730 0.03272 0.08830 ++ {0.0} {i.hn} {884.N} 115.55299 0.19676 0.46114 ++ {0.0} {i.n} 0.0 5.5969 1 {} 0 80 {848.H} 8.57551 0.02995 0.08202 ++ {0.0} {i.hn} {848.N} 116.11256 0.25434 0.49699 ++ {0.0} {i.n} 0.0 6.9743 1 {} 0 81 {868.H} 8.59410 0.03393 0.07649 ++ {0.0} {i.hn} {868.N} 115.35622 0.27780 0.46339 ++ {0.0} {i.n} 0.0 6.2873 1 {} 0 82 {821.H} 8.80444 0.04510 0.09037 ++ {0.0} {i.hn} {821.N} 116.25394 0.28059 0.48561 ++ {0.0} {i.n} 0.0 5.6447 1 {} 0 83 {881.H} 9.13998 0.04215 0.09004 ++ {0.0} {i.hn} {881.N} 116.00942 0.26370 0.45786 ++ {0.0} {i.n} 0.0 3.1106 1 {} 0 84 {847.H} 8.60341 0.03536 0.08087 ++ {0.0} {i.hn} {847.N} 112.56904 0.21806 0.42427 ++ {0.0} {i.n} 0.0 3.6188 1 {} 0 85 {833.H} 8.54704 0.03881 0.08975 ++ {0.0} {i.hn} {833.N} 112.02303 0.19971 0.43731 ++ {0.0} {i.n} 0.0 4.1307 1 {} 0 86 {784.H} 8.61257 0.02336 0.05899 ++ {0.0} {i.hn} {784.N} 111.07722 0.16553 0.42104 ++ {0.0} {i.n} 0.0 18.8200 1 {} 0 87 {901.H} 8.44996 0.02959 0.06596 ++ {0.0} {i.hn} {901.N} 111.11493 0.22954 0.46533 ++ {0.0} {i.n} 0.0 20.8923 1 {} 0 88 {899.H} 8.37660 0.02891 0.06885 ++ {0.0} {i.hn} {899.N} 109.27750 0.15984 0.41433 ++ {0.0} {i.n} 0.0 15.0081 1 {} 0 89 {840.H} 8.60989 0.03396 0.08098 ++ {0.0} {i.hn} {840.N} 107.81763 0.20851 0.47140 ++ {0.0} {i.n} 0.0 5.9272 1 {} 0 90 {897.H} 7.78522 0.02939 0.07541 ++ {0.0} {i.hn} {897.N} 114.06554 0.16075 0.41239 ++ {0.0} {i.n} 0.0 10.8663 1 {} 0 91 {834.H} 8.05734 0.03259 0.07872 ++ {0.0} {i.hn} {834.N} 114.81585 0.16963 0.43637 ++ {0.0} {i.n} 0.0 6.6729 1 {} 0 92 {802.H} 7.44439 0.03073 0.06948 ++ {0.0} {i.hn} {802.N} 114.49454 0.31083 0.50578 ++ {0.0} {i.n} 0.0 9.6055 1 {} 0 93 {794.H} 7.42421 0.03964 0.08220 ++ {0.0} {i.hn} {794.N} 113.46033 0.21166 0.44539 ++ {0.0} {i.n} 0.0 3.4988 1 {} 0 94 {819.H} 7.24348 0.03678 0.08411 ++ {0.0} {i.hn} {819.N} 113.42591 0.18334 0.42311 ++ {0.0} {i.n} 0.0 5.7299 1 {} 0 95 {874.H} 7.08992 0.03102 0.06287 ++ {0.0} {i.hn} {874.N} 114.43413 0.18407 0.42902 ++ {0.0} {i.n} 0.0 4.5096 1 {} 0 96 {844.H} 7.14167 0.03399 0.07019 ++ {0.0} {i.hn} {844.N} 114.72797 0.20363 0.45180 ++ {0.0} {i.n} 0.0 6.7307 1 {} 0 97 {796.H} 7.16294 0.03803 0.08667 ++ {0.0} {i.hn} {796.N} 115.26844 0.23448 0.45999 ++ {0.0} {i.n} 0.0 6.1038 1 {} 0 98 {872.H} 7.29865 0.04026 0.08677 ++ {0.0} {i.hn} {872.N} 115.62057 0.27852 0.49440 ++ {0.0} {i.n} 0.0 5.1232 1 {} 0 99 {820.H} 7.43721 0.03463 0.08768 ++ {0.0} {i.hn} {820.N} 115.69109 0.21352 0.42337 ++ {0.0} {i.n} 0.0 5.1966 1 {} 0 100 {888.H} 7.63423 0.05259 0.10058 ++ {0.0} {i.hn} {888.N} 116.90649 0.28794 0.67342 ++ {0.0} {i.n} 0.0 8.2376 1 {} 0 101 {808.H} 7.65637 0.03094 0.06815 ++ {0.0} {i.hn} {808.N} 111.47408 0.23923 0.49359 ++ {0.0} {i.n} 0.0 6.3462 1 {} 0 102 {863.H} 7.83330 0.04379 0.06663 ++ {0.0} {i.hn} {863.N} 111.59668 0.33236 0.51784 ++ {0.0} {i.n} 0.0 1.7012 1 {} 0 103 {894.H} 7.73501 0.03259 0.07068 ++ {0.0} {i.hn} {894.N} 109.84048 0.23449 0.49524 ++ {0.0} {i.n} 0.0 5.1257 1 {} 0 104 {850.H} 7.49205 0.03527 0.06950 ++ {0.0} {i.hn} {850.N} 107.95338 0.19123 0.44531 ++ {0.0} {i.n} 0.0 12.4754 1 {} 0 105 {841.H} 7.90345 0.03584 0.08056 ++ {0.0} {i.hn} {841.N} 108.12000 0.22479 0.47502 ++ {0.0} {i.n} 0.0 7.2994 1 {} 0 106 {860.H} 7.75382 0.05017 0.09443 ++ {0.0} {i.hn} {860.N} 107.21230 0.23929 0.45274 ++ {0.0} {i.n} 0.0 3.1307 1 {} 0 107 {832.H} 8.37794 0.04072 0.08583 ++ {0.0} {i.hn} {832.N} 103.14806 0.18537 0.42460 ++ {0.0} {i.n} 0.0 3.5624 1 {} 0 108 {805.H} 6.85923 0.03043 0.06675 ++ {0.0} {i.hn} {805.N} 99.72155 0.20928 0.46709 ++ {0.0} {i.n} 0.0 7.1768 1 {} 0 109 {831.H} 8.01009 0.04040 0.09057 ++ {0.0} {i.hn} {831.N} 114.77855 0.30227 0.49315 ++ {0.0} {i.n} 0.0 8.4683 1 {} 0 110 {821.HD21} 7.90609 0.02808 0.05419 ++ {0.0} {} {821.ND2} 115.90096 0.23198 0.45834 ++ {0.0} {} 0.0 4.0682 0 {} 0 111 {821.HD22} 7.25197 0.03473 0.06761 ++ {0.0} {} {821.ND2} 115.90350 0.35260 0.49432 ++ {0.0} {} 0.0 4.5244 0 {} 0 112 {791.HD22} 7.00378 0.03301 0.06411 ++ {0.0} {} {791.ND2} 114.89596 0.20788 0.46388 ++ {0.0} {} 0.0 7.6571 0 {} 0 113 {791.HD21} 7.98067 0.04040 0.08174 ++ {0.0} {} {791.ND2} 114.88246 0.30227 0.48307 ++ {0.0} {} 0.0 8.4683 0 {} 0 114 {863.HD22} 6.95465 0.03912 0.06220 ++ {0.0} {} {863.ND2} 113.27176 0.16756 0.25721 ++ {0.0} {} 0.0 2.5854 0 {} 0 115 {863.HD21} 7.74443 0.02909 0.04519 ++ {0.0} {} {863.ND2} 113.27565 0.38202 0.52175 ++ {0.0} {} 0.0 3.0798 0 {} 0 116 {902.HE21} 7.60387 0.02107 0.04538 ++ {0.0} {} {902.NE2} 112.75161 0.19547 0.44663 ++ {0.0} {} 0.0 24.2418 0 {} 0 117 {786.HE21} 7.52685 0.02574 0.04548 ++ {0.0} {} {786.NE2} 112.73400 0.18854 0.41941 ++ {0.0} {} 0.0 24.4862 0 {} 0 118 {882.H} 7.37726 0.03940 0.06987 ++ {0.0} {i.hn} {882.N} 112.72485 0.22731 0.45922 ++ {0.0} {i.n} 0.0 7.1344 0 {} 0 119 {786.HE22} 6.95192 0.01727 0.04117 ++ {0.0} {} {786.NE2} 112.72875 0.20577 0.42787 ++ {0.0} {} 0.0 19.7642 0 {} 0 120 {849.HD22} 6.92642 0.02582 0.05357 ++ {0.0} {} {849.ND2} 112.44007 0.15918 0.38480 ++ {0.0} {} 0.0 10.5616 0 {} 0 121 {849.HD21} 7.56521 0.01986 0.04170 ++ {0.0} {} {849.ND2} 112.44408 0.13135 0.25020 ++ {0.0} {} 0.0 11.9406 0 {} 0 122 {873.HD22} 6.37401 0.05262 0.06156 ++ {0.0} {} {873.ND2} 111.31705 0.23581 0.30061 ++ {0.0} {} 0.0 0.9654 0 {} 0 123 {873.HD21} 7.69080 0.05262 0.06156 ++ {0.0} {} {873.ND2} 111.31705 0.23581 0.30061 ++ {0.0} {} 0.0 0.9654 0 {} 0 124 {829.HE21} 7.47154 0.02756 0.06257 ++ {0.0} {} {829.NE2} 110.74936 0.28983 0.46715 ++ {0.0} {} 0.0 9.2496 0 {} 0 125 {829.HE22} 6.76104 0.03177 0.07382 ++ {0.0} {} {829.NE2} 110.74956 0.29929 0.47562 ++ {0.0} {} 0.0 8.2523 0 {} 0 126 {814.HE21} 6.59422 0.03491 0.07739 ++ {0.0} {} {814.NE2} 109.00053 0.19550 0.45393 ++ {0.0} {} 0.0 4.9069 0 {} 0 127 {814.HE22} 6.12262 0.03232 0.08523 ++ {0.0} {} {814.NE2} 109.00735 0.19140 0.44534 ++ {0.0} {} 0.0 4.4421 0 {} 0 128 {794.HE21} 6.65792 0.03025 0.07686 ++ {0.0} {} {794.NE2} 108.59595 0.23614 0.45679 ++ {0.0} {} 0.0 6.1923 0 {} 0 129 {794.HE22} 5.82384 0.02746 0.06216 ++ {0.0} {} {794.NE2} 108.59918 0.23139 0.43518 ++ {0.0} {} 0.0 6.0069 0 {} 0 130 {902.HE22} 6.83773 0.01979 0.04485 ++ {0.0} {} {902.NE2} 112.77504 0.18999 0.48171 ++ {0.0} {} 0.0 21.6652 0 {} 0 131 {852.HE21} 7.70897 0.03204 0.06127 ++ {0.0} {} {852.NE2} 112.90349 0.18662 0.49897 ++ {0.0} {} 0.0 6.3598 0 {} 0 132 {808.HE22} 7.24972 0.03726 0.04970 ++ {0.0} {} {808.NE2} 111.66554 0.45069 0.54484 ++ {0.0} {} 0.0 1.1402 0 {} 0 133 {808.HE21} 8.28333 0.03384 0.04234 ++ {0.0} {} {808.NE2} 111.65093 0.30837 0.47245 ++ {0.0} {} 0.0 0.9584 0 {} 0 134 {852.HE22} 6.81480 0.03204 0.05971 ++ {0.0} {} {852.NE2} 112.90349 0.18662 0.48587 ++ {0.0} {} 0.0 6.3598 0 {} 0 135 {885.HE22} 7.32461 0.03372 0.06082 ++ {0.0} {} {885.NE2} 112.51223 0.38442 0.58331 ++ {0.0} {} 0.0 1.8162 0 {} 0 136 {864.HE1} 10.36134 0.04186 0.04334 ++ {0.0} {} {864.NE1} 129.30226 0.24680 0.25758 ++ {0.0} {} 0.0 4.5425 0 {} 0 137 {811.HE1} 10.12446 0.03287 0.04479 ++ {0.0} {} {811.NE1} 128.53400 0.24270 0.35290 ++ {0.0} {} 0.0 7.1709 0 {} 0 138 {813.HE1} 9.93030 0.04069 0.04981 ++ {0.0} {} {813.NE1} 126.16018 0.26746 0.33269 ++ {0.0} {} 0.0 5.9171 0 {} 0 139 {793.HE1} 5.49595 0.03755 0.02446 ++ {0.0} {} {793.NE1} 119.41685 0.19969 0.12532 ++ {0.0} {} 0.0 3.1586 0 {} 0 140 {827.H} 8.72090 0.03973 0.08761 ++ {0.0} {i.hn} {827.N} 123.14143 0.31217 0.72790 ++ {0.0} {i.n} 0.0 7.3603 0 {} 0 141 {865.H} 8.76290 0.03973 0.05779 ++ {0.0} {i.hn} {865.N} 123.14143 0.31217 0.42276 ++ {0.0} {i.n} 0.0 7.3603 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(N) 1 . 7000 Hz . . . . . . 27477 1 2 . . N 15 (H)N 1 . 1950 Hz . . . . . . 27477 1 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Method_ID _Spectral_peak_software.Method_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $NMRView . . 27477 1 stop_ save_ save_hnco _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode hnco _Spectral_peak_list.Entry_ID 27477 _Spectral_peak_list.ID 2 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 12 _Spectral_peak_list.Experiment_name '3D HNCO' _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 . _Spectral_peak_list.Assigned_chem_shift_list_label . _Spectral_peak_list.Details . _Spectral_peak_list.Text_data_format text _Spectral_peak_list.Text_data ; label dataset sw sf HN C13 N15 Itch-Clobe_hnco.nv 3061.7199707 3770.08691406 1949.98303223 599.293029785 150.718002319 60.733001709 HN.L HN.P HN.W HN.B HN.E HN.J HN.U C13.L C13.P C13.W C13.B C13.E C13.J C13.U N15.L N15.P N15.W N15.B N15.E N15.J N15.U vol int stat comment flag0 0 {876.H} 9.35265 0.04031 0.09155 ++ {0.0} {i.hn} {875.C} 173.11197 0.63353 1.19999 ++ {0.0} {i-1.c} {876.N} 130.04533 0.48998 0.93183 ++ {0.0} {i.n} 0.0 12.7560 1 {} 0 1 {875.H} 9.11823 0.03971 0.09720 ++ {0.0} {i.hn} {874.c} 173.96931 0.62562 1.14597 ++ {0.0} {i-1.c} {875.N} 129.52251 0.48644 0.90900 ++ {0.0} {i.n} 0.0 9.5424 1 {} 0 2 {857.H} 9.43369 0.04515 0.11644 ++ {0.0} {i.hn} {856.C} 174.59760 0.62724 1.18437 ++ {0.0} {i-1.c} {857.N} 128.54782 0.49812 0.94710 ++ {0.0} {i.n} 0.0 12.7034 1 {} 0 3 {789.H} 9.21258 0.04536 0.17190 ++ {0.0} {i.hn} {788.C} 175.18594 0.61970 1.18441 ++ {0.0} {i-1.c} {789.N} 129.04117 0.48708 0.92974 ++ {0.0} {i.n} 0.0 13.7449 1 {} 0 4 {903.H} 8.12873 0.02771 0.05608 ++ {0.0} {i.hn} {902.c} 175.13696 0.61029 1.25249 ++ {0.0} {i-1.c} {903.N} 127.42080 0.49256 0.97896 ++ {0.0} {i.n} 0.0 100.3106 1 {} 0 5 {807.H} 9.10192 0.03806 0.10805 ++ {0.0} {i.hn} {806.C} 175.92801 0.62105 1.19536 ++ {0.0} {i-1.c} {807.N} 126.49580 0.48532 0.91217 ++ {0.0} {i.n} 0.0 10.4016 1 {} 0 6 {790.H} 8.76104 0.03588 0.08454 ++ {0.0} {i.hn} {789.C} 176.35260 0.66239 1.16982 ++ {0.0} {i-1.c} {790.N} 126.92197 0.50097 0.95381 ++ {0.0} {i.n} 0.0 13.0473 1 {} 0 7 {837.H} 8.28684 0.03946 0.07790 ++ {0.0} {i.hn} {836.C} 175.34393 0.60375 1.23707 ++ {0.0} {i-1.c} {837.N} 125.50468 0.48996 0.96229 ++ {0.0} {i.n} 0.0 34.8074 1 {} 0 8 {858.H} 7.20917 0.04153 0.08944 ++ {0.0} {i.hn} {857.C} 174.67886 0.67425 1.15814 ++ {0.0} {i-1.c} {858.N} 126.94855 0.49298 0.89513 ++ {0.0} {i.n} 0.0 6.8017 1 {} 0 9 {859.H} 6.53597 0.04214 0.06071 ++ {0.0} {i.hn} {858.C} 175.04872 0.59245 0.89587 ++ {0.0} {i-1.c} {859.N} 125.46337 0.48989 0.80248 ++ {0.0} {i.n} 0.0 3.4628 1 {} 0 10 {877.H} 9.01303 0.03631 0.08332 ++ {0.0} {i.hn} {876.C} 173.98463 0.63290 1.16314 ++ {0.0} {i-1.c} {877.N} 127.07333 0.48925 0.91182 ++ {0.0} {i.n} 0.0 9.1948 1 {} 0 11 {853.H} 8.51944 0.04144 0.09339 ++ {0.0} {i.hn} {852.C} 173.15425 0.67958 1.24033 ++ {0.0} {i-1.c} {853.N} 127.00325 0.48650 0.94020 ++ {0.0} {i.n} 0.0 18.5881 1 {} 0 12 {843.H} 9.36068 0.04010 0.07745 ++ {0.0} {i.hn} {842.C} 178.56737 0.60847 1.25131 ++ {0.0} {i-1.c} {843.N} 123.67332 0.50052 0.95936 ++ {0.0} {i.n} 0.0 15.0453 1 {} 0 13 {846.H} 9.03297 0.04210 0.09702 ++ {0.0} {i.hn} {845.C} 176.66687 0.60859 1.16340 ++ {0.0} {i-1.c} {846.N} 123.55261 0.50065 0.96641 ++ {0.0} {i.n} 0.0 17.9887 1 {} 0 14 {852.H} 8.43276 0.03316 0.07902 ++ {0.0} {i.hn} {851.C} 176.94707 0.67244 1.19666 ++ {0.0} {i-1.c} {852.N} 125.25513 0.51714 0.97550 ++ {0.0} {i.n} 0.0 11.0254 1 {} 0 15 {788.H} 8.40233 0.03440 0.07620 ++ {0.0} {i.hn} {787.C} 176.26779 0.70421 1.25159 ++ {0.0} {i-1.c} {788.N} 124.20306 0.52099 1.21647 ++ {0.0} {i.n} 0.0 21.0905 1 {} 0 16 {880.H} 8.29521 0.03409 0.07490 ++ {0.0} {i.hn} {879.C} 175.22618 0.66833 1.19790 ++ {0.0} {i-1.c} {880.N} 123.98222 0.51442 0.98385 ++ {0.0} {i.n} 0.0 14.3297 1 {} 0 17 {829.H} 8.78249 0.03360 0.08190 ++ {0.0} {i.hn} {828.C} 180.53502 0.63077 1.21192 ++ {0.0} {i-1.c} {829.N} 123.05381 0.49927 0.96796 ++ {0.0} {i.n} 0.0 20.4657 1 {} 0 18 {839.H} 8.68610 0.03563 0.08438 ++ {0.0} {i.hn} {838.C} 178.02074 0.63440 1.45068 ++ {0.0} {i-1.c} {839.N} 123.04510 0.49810 0.97687 ++ {0.0} {i.n} 0.0 32.2773 1 {} 0 19 {815.H} 8.74060 0.03954 0.07396 ++ {0.0} {i.hn} {814.C} 177.50128 0.63451 1.14972 ++ {0.0} {i-1.c} {815.N} 122.82761 0.49543 0.92451 ++ {0.0} {i.n} 0.0 9.3565 1 {} 0 20 {830.H} 8.82806 0.03933 0.09125 ++ {0.0} {i.hn} {829.C} 178.63937 0.64534 1.20651 ++ {0.0} {i-1.c} {830.N} 122.51157 0.48625 0.94155 ++ {0.0} {i.n} 0.0 19.6820 1 {} 0 21 {812.H} 8.46765 0.03225 0.07709 ++ {0.0} {i.hn} {811.C} 177.21988 0.63923 1.21763 ++ {0.0} {i-1.c} {812.N} 122.51347 0.48952 0.94736 ++ {0.0} {i.n} 0.0 19.3652 1 {} 0 22 {792.H} 7.86396 0.03280 0.07884 ++ {0.0} {i.hn} {791.C} 177.37854 0.66292 1.18245 ++ {0.0} {i-1.c} {792.N} 122.08699 0.50107 0.94992 ++ {0.0} {i.n} 0.0 12.0258 1 {} 0 23 {854.H} 9.40451 0.04263 0.10283 ++ {0.0} {i.hn} {853.C} 176.00896 0.65604 1.17467 ++ {0.0} {i-1.c} {854.N} 123.01246 0.48500 0.91759 ++ {0.0} {i.n} 0.0 11.5982 1 {} 0 24 {800.H} 9.12290 0.03844 0.08852 ++ {0.0} {i.hn} {799.c} 176.08629 0.61991 1.14823 ++ {0.0} {i-1.c} {800.N} 122.97741 0.49685 0.94751 ++ {0.0} {i.n} 0.0 13.4789 1 {} 0 25 {786.H} 8.42510 0.03034 0.06196 ++ {0.0} {i.hn} {785.C} 175.88266 0.59857 1.23918 ++ {0.0} {i-1.c} {786.N} 122.18848 0.51262 1.90058 ++ {0.0} {i.n} 0.0 65.6361 1 {} 0 26 {787.H} 8.38190 0.02761 0.06070 ++ {0.0} {i.hn} {786.C} 175.31818 0.71540 1.35089 ++ {0.0} {i-1.c} {787.N} 122.96091 0.49603 0.98266 ++ {0.0} {i.n} 0.0 66.1541 1 {} 0 27 {855.H} 8.48531 0.03559 0.09487 ++ {0.0} {i.hn} {854.C} 173.77277 0.62290 1.23601 ++ {0.0} {i-1.c} {855.N} 121.54146 0.49466 0.95425 ++ {0.0} {i.n} 0.0 17.6808 1 {} 0 28 {799.H} 8.33231 0.03640 0.09090 ++ {0.0} {i.hn} {798.c} 173.70865 0.65245 1.26129 ++ {0.0} {i-1.c} {799.N} 121.52744 0.50231 0.97938 ++ {0.0} {i.n} 0.0 24.9461 1 {} 0 29 {797.H} 6.85738 0.03014 0.06728 ++ {0.0} {i.hn} {796.C} 172.47345 0.63246 1.32678 ++ {0.0} {i-1.c} {797.N} 121.53509 0.49617 0.97750 ++ {0.0} {i.n} 0.0 41.8997 1 {} 0 30 {883.H} 7.75378 0.03702 0.08681 ++ {0.0} {i.hn} {882.C} 172.14020 0.64605 1.23730 ++ {0.0} {i-1.c} {883.N} 122.01264 0.48211 0.93566 ++ {0.0} {i.n} 0.0 21.1524 1 {} 0 31 {811.H} 8.64905 0.03202 0.07703 ++ {0.0} {i.hn} {810.c} 181.12576 0.62899 1.17140 ++ {0.0} {i-1.c} {811.N} 119.49619 0.48615 0.94375 ++ {0.0} {i.n} 0.0 21.3363 1 {} 0 32 {824.H} 8.70070 0.03351 0.09779 ++ {0.0} {i.hn} {823.C} 179.03831 0.66572 1.25380 ++ {0.0} {i-1.c} {824.N} 120.02289 0.49694 0.96619 ++ {0.0} {i.n} 0.0 22.4827 1 {} 0 33 {823.H} 8.22095 0.03561 0.07878 ++ {0.0} {i.hn} {822.C} 179.48820 0.67348 1.19760 ++ {0.0} {i-1.c} {823.N} 120.35254 0.49848 0.95674 ++ {0.0} {i.n} 0.0 15.5287 1 {} 0 34 {890.H} 8.29917 0.03583 0.08911 ++ {0.0} {i.hn} {889.C} 179.18100 0.64481 1.19474 ++ {0.0} {i-1.c} {890.N} 119.46503 0.48911 0.94560 ++ {0.0} {i.n} 0.0 18.7875 1 {} 0 35 {804.H} 8.98469 0.03189 0.07520 ++ {0.0} {i.hn} {803.c} 178.02164 0.68228 1.22994 ++ {0.0} {i-1.c} {804.N} 119.59889 0.50684 0.97476 ++ {0.0} {i.n} 0.0 16.3200 1 {} 0 36 {828.H} 8.69639 0.03221 0.09423 ++ {0.0} {i.hn} {827.C} 178.08864 0.62422 1.16895 ++ {0.0} {i-1.c} {828.N} 121.01476 0.49003 0.95445 ++ {0.0} {i.n} 0.0 23.9750 1 {} 0 37 {826.H} 7.98158 0.03597 0.09206 ++ {0.0} {i.hn} {825.C} 178.69084 0.64626 1.22370 ++ {0.0} {i-1.c} {826.N} 120.01153 0.49246 0.96261 ++ {0.0} {i.n} 0.0 27.6575 1 {} 0 38 {893.H} 7.81192 0.03381 0.07578 ++ {0.0} {i.hn} {892.c} 177.81917 0.66125 1.25146 ++ {0.0} {i-1.c} {893.N} 120.01370 0.50319 0.98358 ++ {0.0} {i.n} 0.0 27.6565 1 {} 0 39 {885.H} 7.59843 0.04067 0.08984 ++ {0.0} {i.hn} {884.c} 178.67632 0.61943 1.18979 ++ {0.0} {i-1.c} {885.N} 119.97557 0.48460 0.93828 ++ {0.0} {i.n} 0.0 19.6426 1 {} 0 40 {798.H} 8.88252 0.03903 0.08615 ++ {0.0} {i.hn} {797.c} 176.70331 0.62024 1.15323 ++ {0.0} {i-1.c} {798.N} 120.62723 0.50939 0.96563 ++ {0.0} {i.n} 0.0 12.0109 1 {} 0 41 {822.H} 8.40198 0.03467 0.07737 ++ {0.0} {i.hn} {821.C} 177.07018 0.63952 1.25739 ++ {0.0} {i-1.c} {822.N} 119.49677 0.63724 1.90998 ++ {0.0} {i.n} 0.0 35.5101 1 {} 0 42 {895.H} 7.68822 0.03153 0.08795 ++ {0.0} {i.hn} {894.C} 176.88844 0.63735 1.24002 ++ {0.0} {i-1.c} {895.N} 120.96321 0.49240 0.95504 ++ {0.0} {i.n} 0.0 20.7340 1 {} 0 43 {886.H} 7.17189 0.04259 0.09484 ++ {0.0} {i.hn} {885.C} 176.10648 0.66222 1.22541 ++ {0.0} {i-1.c} {886.N} 120.03247 0.50152 0.96117 ++ {0.0} {i.n} 0.0 15.0090 1 {} 0 44 {900.H} 8.11292 0.02944 0.06164 ++ {0.0} {i.hn} {899.c} 174.14847 0.62166 1.20085 ++ {0.0} {i-1.c} {900.N} 120.02570 0.49550 0.98455 ++ {0.0} {i.n} 0.0 96.3475 1 {} 0 45 {806.H} 7.75305 0.03645 0.07826 ++ {0.0} {i.hn} {805.C} 175.53047 0.67777 1.28761 ++ {0.0} {i-1.c} {806.N} 120.02302 0.49605 0.97361 ++ {0.0} {i.n} 0.0 33.6281 1 {} 0 46 {845.H} 6.68163 0.02907 0.06788 ++ {0.0} {i.hn} {844.C} 175.10693 0.61966 1.23704 ++ {0.0} {i-1.c} {845.N} 120.02321 0.49512 0.96900 ++ {0.0} {i.n} 0.0 29.2187 1 {} 0 47 {803.H} 8.83101 0.03756 0.09216 ++ {0.0} {i.hn} {802.C} 173.91167 0.63222 1.19187 ++ {0.0} {i-1.c} {803.N} 120.90395 0.49129 0.93996 ++ {0.0} {i.n} 0.0 14.4475 1 {} 0 48 {785.H} 8.23659 0.02692 0.05529 ++ {0.0} {i.hn} {784.c} 173.99580 0.63045 1.27023 ++ {0.0} {i-1.c} {785.N} 120.01553 0.49900 0.99424 ++ {0.0} {i.n} 0.0 166.0110 1 {} 0 49 {836.H} 7.75099 0.02956 0.07041 ++ {0.0} {i.hn} {835.C} 172.93144 0.65089 1.26124 ++ {0.0} {i-1.c} {836.N} 120.95934 0.49054 0.96406 ++ {0.0} {i.n} 0.0 36.1156 1 {} 0 50 {856.H} 8.26155 0.03958 0.09476 ++ {0.0} {i.hn} {855.C} 172.31281 0.60818 1.19543 ++ {0.0} {i-1.c} {856.N} 119.50955 0.49711 0.95870 ++ {0.0} {i.n} 0.0 17.5359 1 {} 0 51 {791.H} 8.34841 0.03313 0.07336 ++ {0.0} {i.hn} {790.C} 179.07219 0.69517 0.99310 ++ {0.0} {i-1.c} {791.N} 118.00844 0.51257 1.21590 ++ {0.0} {i.n} 0.0 34.6818 1 {} 0 52 {889.H} 7.88986 0.03838 0.08020 ++ {0.0} {i.hn} {888.C} 179.72484 0.80002 1.36242 ++ {0.0} {i-1.c} {889.N} 117.95772 0.48528 0.93399 ++ {0.0} {i.n} 0.0 16.6245 1 {} 0 53 {795.H} 7.89862 0.03120 0.07332 ++ {0.0} {i.hn} {794.C} 179.17006 0.77001 1.44916 ++ {0.0} {i-1.c} {795.N} 118.02586 0.50041 0.96683 ++ {0.0} {i.n} 0.0 18.4539 1 {} 0 54 {892.H} 7.68077 0.03362 0.07914 ++ {0.0} {i.hn} {891.C} 179.22296 0.63415 1.19913 ++ {0.0} {i-1.c} {892.N} 118.01302 0.49843 0.97383 ++ {0.0} {i.n} 0.0 27.1273 1 {} 0 55 {870.H} 9.04341 0.03353 0.08828 ++ {0.0} {i.hn} {869.C} 177.26996 0.64061 1.15141 ++ {0.0} {i-1.c} {870.N} 119.13953 0.51116 0.97064 ++ {0.0} {i.n} 0.0 12.3950 1 {} 0 56 {825.H} 8.30112 0.03398 0.09774 ++ {0.0} {i.hn} {824.C} 178.39058 0.63933 1.24798 ++ {0.0} {i-1.c} {825.N} 118.01080 0.49614 0.96969 ++ {0.0} {i.n} 0.0 27.5175 1 {} 0 57 {871.H} 8.23048 0.03697 0.07923 ++ {0.0} {i.hn} {870.C} 177.70227 0.63092 1.25479 ++ {0.0} {i-1.c} {871.N} 118.00173 0.48744 0.95454 ++ {0.0} {i.n} 0.0 30.0345 1 {} 0 58 {818.H} 7.82853 0.03832 0.08081 ++ {0.0} {i.hn} {817.C} 177.34154 0.61000 1.26485 ++ {0.0} {i-1.c} {818.N} 118.37626 0.49535 0.95932 ++ {0.0} {i.n} 0.0 19.7790 1 {} 0 59 {817.H} 7.81990 0.03859 0.09785 ++ {0.0} {i.hn} {816.C} 177.31064 0.60369 1.17159 ++ {0.0} {i-1.c} {817.N} 117.58018 0.49722 0.97393 ++ {0.0} {i.n} 0.0 30.3758 1 {} 0 60 {896.H} 7.76656 0.03196 0.07230 ++ {0.0} {i.hn} {895.C} 177.40573 0.61792 1.19223 ++ {0.0} {i-1.c} {896.N} 119.05906 0.49848 0.97535 ++ {0.0} {i.n} 0.0 28.9219 1 {} 0 61 {810.H} 7.60632 0.03536 0.07449 ++ {0.0} {i.hn} {809.C} 177.31300 0.63822 1.18256 ++ {0.0} {i-1.c} {810.N} 119.22177 0.50479 0.95744 ++ {0.0} {i.n} 0.0 12.1318 1 {} 0 62 {862.H} 8.95334 0.03428 0.08584 ++ {0.0} {i.hn} {861.C} 176.56958 0.61673 1.17710 ++ {0.0} {i-1.c} {862.N} 117.53523 0.48519 0.93171 ++ {0.0} {i.n} 0.0 15.7252 1 {} 0 63 {816.H} 8.03204 0.03529 0.08708 ++ {0.0} {i.hn} {815.C} 176.44843 0.66167 1.23427 ++ {0.0} {i-1.c} {816.N} 117.94418 0.48815 0.94014 ++ {0.0} {i.n} 0.0 16.9207 1 {} 0 64 {813.H} 8.09284 0.04184 0.09672 ++ {0.0} {i.hn} {812.C} 176.25021 0.65832 1.24044 ++ {0.0} {i-1.c} {813.N} 117.46208 0.49451 0.95641 ++ {0.0} {i.n} 0.0 19.0115 1 {} 0 65 {842.H} 9.43863 0.03654 0.10037 ++ {0.0} {i.hn} {841.C} 174.25021 0.64035 1.22141 ++ {0.0} {i-1.c} {842.N} 118.99344 0.48391 0.93274 ++ {0.0} {i.n} 0.0 17.2875 1 {} 0 66 {887.H} 8.41196 0.04123 0.09739 ++ {0.0} {i.hn} {886.C} 176.84061 0.68601 1.15708 ++ {0.0} {i-1.c} {887.N} 119.01101 0.49518 0.92438 ++ {0.0} {i.n} 0.0 9.4065 1 {} 0 67 {849.H} 8.83759 0.03090 0.07512 ++ {0.0} {i.hn} {848.C} 175.52100 0.64006 1.28560 ++ {0.0} {i-1.c} {849.N} 117.96037 0.49863 0.97490 ++ {0.0} {i.n} 0.0 27.9501 1 {} 0 68 {867.H} 8.14508 0.03700 0.09098 ++ {0.0} {i.hn} {866.C} 175.03801 0.62959 1.18598 ++ {0.0} {i-1.c} {867.N} 117.70818 0.50554 0.95721 ++ {0.0} {i.n} 0.0 11.7626 1 {} 0 69 {869.H} 8.89689 0.04159 0.09802 ++ {0.0} {i.hn} {868.c} 173.49776 0.62741 1.20739 ++ {0.0} {i-1.c} {869.N} 118.53654 0.49617 0.95506 ++ {0.0} {i.n} 0.0 16.6776 1 {} 0 70 {873.H} 7.87919 0.03718 0.08130 ++ {0.0} {i.hn} {872.c} 173.21454 0.64968 1.24290 ++ {0.0} {i-1.c} {873.N} 117.43394 0.48753 0.93466 ++ {0.0} {i.n} 0.0 15.1259 1 {} 0 71 {796.H} 7.16645 0.04257 0.08241 ++ {0.0} {i.hn} {795.c} 177.41324 0.63873 1.15679 ++ {0.0} {i-1.c} {796.N} 115.28687 0.49791 0.94548 ++ {0.0} {i.n} 0.0 12.3964 1 {} 0 72 {881.H} 9.14110 0.04034 0.12574 ++ {0.0} {i.hn} {880.C} 176.15514 0.65683 1.17897 ++ {0.0} {i-1.c} {881.N} 116.00360 0.49550 0.94758 ++ {0.0} {i.n} 0.0 14.2998 1 {} 0 73 {821.H} 8.80679 0.03609 0.07923 ++ {0.0} {i.hn} {820.C} 176.69348 0.66454 1.16704 ++ {0.0} {i-1.c} {821.N} 116.19498 0.51309 0.97374 ++ {0.0} {i.n} 0.0 12.2595 1 {} 0 74 {884.H} 8.38071 0.03668 0.09857 ++ {0.0} {i.hn} {883.c} 175.87657 0.62188 1.31589 ++ {0.0} {i-1.c} {884.N} 115.50835 0.49212 0.96147 ++ {0.0} {i.n} 0.0 27.0894 1 {} 0 75 {888.H} 7.63891 0.03274 0.12066 ++ {0.0} {i.hn} {887.C} 176.91603 0.61454 1.21016 ++ {0.0} {i-1.c} {888.N} 116.99212 0.48298 0.94465 ++ {0.0} {i.n} 0.0 28.4031 1 {} 0 76 {809.H} 6.41800 0.03701 0.10826 ++ {0.0} {i.hn} {808.C} 177.01245 0.61806 1.17909 ++ {0.0} {i-1.c} {809.N} 116.51662 0.49348 0.94905 ++ {0.0} {i.n} 0.0 16.3179 1 {} 0 77 {848.H} 8.57831 0.03186 0.07813 ++ {0.0} {i.hn} {847.C} 175.14787 0.60491 1.24495 ++ {0.0} {i-1.c} {848.N} 116.02108 0.50135 0.98207 ++ {0.0} {i.n} 0.0 30.4517 1 {} 0 78 {820.H} 7.44065 0.03716 0.09658 ++ {0.0} {i.hn} {819.c} 174.08908 0.65219 1.29979 ++ {0.0} {i-1.c} {820.N} 115.56357 0.51691 1.00123 ++ {0.0} {i.n} 0.0 19.8779 1 {} 0 79 {872.H} 7.30345 0.04200 0.09272 ++ {0.0} {i.hn} {871.C} 174.39900 0.66539 1.25103 ++ {0.0} {i-1.c} {872.N} 115.52528 0.49806 0.96375 ++ {0.0} {i.n} 0.0 19.2891 1 {} 0 80 {868.H} 8.59482 0.03555 0.09224 ++ {0.0} {i.hn} {867.C} 173.60994 0.64627 1.26450 ++ {0.0} {i-1.c} {868.N} 115.44847 0.49105 0.95568 ++ {0.0} {i.n} 0.0 23.2988 1 {} 0 81 {835.H} 8.17081 0.03388 0.08340 ++ {0.0} {i.hn} {834.c} 170.72964 0.64341 1.24244 ++ {0.0} {i-1.c} {835.N} 116.61008 0.50399 0.97950 ++ {0.0} {i.n} 0.0 22.1801 1 {} 0 82 {844.H} 7.14635 0.03490 0.07642 ++ {0.0} {i.hn} {843.c} 178.79994 0.66375 1.19897 ++ {0.0} {i-1.c} {844.N} 114.61493 0.51031 0.98431 ++ {0.0} {i.n} 0.0 17.6110 1 {} 0 83 {794.H} 7.42856 0.04352 0.08899 ++ {0.0} {i.hn} {793.C} 177.56102 0.64730 1.16009 ++ {0.0} {i-1.c} {794.N} 113.48508 0.48520 0.91409 ++ {0.0} {i.n} 0.0 10.7997 1 {} 0 84 {819.H} 7.24772 0.03735 0.09039 ++ {0.0} {i.hn} {818.C} 177.88797 0.60820 1.20760 ++ {0.0} {i-1.c} {819.N} 113.48035 0.48680 0.95033 ++ {0.0} {i.n} 0.0 26.2289 1 {} 0 85 {897.H} 7.78718 0.03548 0.07615 ++ {0.0} {i.hn} {896.C} 176.89937 0.67920 1.29294 ++ {0.0} {i-1.c} {897.N} 114.00674 0.50288 0.99407 ++ {0.0} {i.n} 0.0 53.9633 1 {} 0 86 {834.H} 8.06086 0.03742 0.08292 ++ {0.0} {i.hn} {833.C} 173.29066 0.60199 1.17917 ++ {0.0} {i-1.c} {834.N} 114.91492 0.49342 0.95843 ++ {0.0} {i.n} 0.0 21.7565 1 {} 0 87 {802.H} 7.44578 0.03560 0.06984 ++ {0.0} {i.hn} {801.C} 172.58929 0.64649 1.31439 ++ {0.0} {i-1.c} {802.N} 114.49353 0.49149 0.97019 ++ {0.0} {i.n} 0.0 48.1074 1 {} 0 88 {874.H} 7.09158 0.03507 0.09723 ++ {0.0} {i.hn} {873.C} 171.75977 0.66789 1.25802 ++ {0.0} {i-1.c} {874.N} 114.48322 0.48251 0.93709 ++ {0.0} {i.n} 0.0 21.6472 1 {} 0 89 {847.H} 8.60697 0.04007 0.10044 ++ {0.0} {i.hn} {846.C} 177.32088 0.63786 1.16337 ++ {0.0} {i-1.c} {847.N} 112.49982 0.50346 0.97450 ++ {0.0} {i.n} 0.0 19.4622 1 {} 0 90 {833.H} 8.55081 0.03898 0.09070 ++ {0.0} {i.hn} {832.C} 177.04129 0.68095 1.25902 ++ {0.0} {i-1.c} {833.N} 111.99586 0.50504 0.97901 ++ {0.0} {i.n} 0.0 20.3747 1 {} 0 91 {808.H} 7.65727 0.03500 0.08566 ++ {0.0} {i.hn} {807.C} 176.44574 0.65298 1.23804 ++ {0.0} {i-1.c} {808.N} 111.47901 0.49187 0.96016 ++ {0.0} {i.n} 0.0 26.1439 1 {} 0 92 {863.H} 7.83068 0.04011 0.03818 ++ {0.0} {i.hn} {862.C} 173.61092 0.64336 0.62422 ++ {0.0} {i-1.c} {863.N} 111.52610 0.50498 0.48209 ++ {0.0} {i.n} 0.0 1.1989 1 {} 0 93 {894.H} 7.73861 0.03438 0.07749 ++ {0.0} {i.hn} {893.c} 179.61777 0.64487 1.19467 ++ {0.0} {i-1.c} {894.N} 109.91622 0.49792 0.95201 ++ {0.0} {i.n} 0.0 14.2385 1 {} 0 94 {901.H} 8.45202 0.03613 0.06754 ++ {0.0} {i.hn} {900.c} 176.47775 0.61115 1.24262 ++ {0.0} {i-1.c} {901.N} 111.01893 0.50368 0.99990 ++ {0.0} {i.n} 0.0 84.4558 1 {} 0 95 {899.H} 8.38090 0.03137 0.07350 ++ {0.0} {i.hn} {898.c} 176.89606 0.66900 1.26753 ++ {0.0} {i-1.c} {899.N} 109.39895 0.49124 0.97068 ++ {0.0} {i.n} 0.0 52.1270 1 {} 0 96 {784.H} 8.61362 0.03113 0.06612 ++ {0.0} {i.hn} {783.C} 174.95331 0.59108 1.21784 ++ {0.0} {i-1.c} {784.N} 110.99777 0.50013 0.99374 ++ {0.0} {i.n} 0.0 96.2438 1 {} 0 97 {840.H} 8.61085 0.03308 0.08500 ++ {0.0} {i.hn} {839.C} 177.63951 0.69604 1.25547 ++ {0.0} {i-1.c} {840.N} 107.92545 0.49075 0.94906 ++ {0.0} {i.n} 0.0 18.9641 1 {} 0 98 {841.H} 7.90672 0.03778 0.07958 ++ {0.0} {i.hn} {840.C} 174.81677 0.63256 1.26890 ++ {0.0} {i-1.c} {841.N} 108.00941 0.49926 0.97389 ++ {0.0} {i.n} 0.0 25.4008 1 {} 0 99 {850.H} 7.49779 0.03345 0.06875 ++ {0.0} {i.hn} {849.C} 174.50224 0.61830 1.26550 ++ {0.0} {i-1.c} {850.N} 107.96959 0.48843 0.96623 ++ {0.0} {i.n} 0.0 57.5390 1 {} 0 100 {860.H} 7.75613 0.04304 0.08922 ++ {0.0} {i.hn} {859.C} 173.75644 0.66378 1.13775 ++ {0.0} {i-1.c} {860.N} 107.11556 0.50412 0.92002 ++ {0.0} {i.n} 0.0 7.1619 1 {} 0 101 {832.H} 8.38213 0.03759 0.08361 ++ {0.0} {i.hn} {831.C} 174.39606 0.63117 1.15715 ++ {0.0} {i-1.c} {832.N} 103.02521 0.50679 0.95790 ++ {0.0} {i.n} 0.0 11.4078 1 {} 0 102 {805.H} 6.86143 0.03573 0.07552 ++ {0.0} {i.hn} {804.C} 175.38156 0.62103 1.21054 ++ {0.0} {i-1.c} {805.N} 99.78663 0.50330 0.96740 ++ {0.0} {i.n} 0.0 16.0910 1 {} 0 103 {898.H} 8.38846 0.02761 0.06070 ++ {0.0} {i.hn} {897.C} 174.64162 0.71540 1.35089 ++ {0.0} {i-1.c} {898.N} 122.96091 0.49603 0.98266 ++ {0.0} {i.n} 0.0 66.1541 1 {} 0 104 {814.H} 8.20341 0.03553 0.08086 ++ {0.0} {i.hn} {813.C} 178.90018 0.68222 1.26139 ++ {0.0} {i-1.c} {814.N} 122.54570 0.49735 0.96844 ++ {0.0} {i.n} 0.0 23.7256 1 {} 0 105 {902.H} 8.15783 0.02985 0.05822 ++ {0.0} {i.hn} {901.c} 173.82132 0.60785 1.26645 ++ {0.0} {i-1.c} {902.N} 120.01064 0.48983 0.97559 ++ {0.0} {i.n} 0.0 151.1316 1 {} 0 106 {801.H} 9.17285 0.04123 0.09739 ++ {0.0} {i.hn} {800.c} 175.18599 0.68601 1.15708 ++ {0.0} {i-1.c} {801.N} 119.01101 0.49518 0.92438 ++ {0.0} {i.n} 0.0 9.4065 1 {} 0 107 {882.H} 7.38115 0.03279 0.06596 ++ {0.0} {i.hn} {881.C} 176.12907 0.65050 1.13612 ++ {0.0} {i-1.c} {882.N} 112.61288 0.56444 1.04929 ++ {0.0} {i.n} 0.0 17.3603 0 {} 0 108 {} 7.53211 0.02476 0.04250 ++ {0.0} {} {} 180.48459 0.64648 1.16883 ++ {0.0} {} {} 112.19174 0.58971 1.44043 ++ {0.0} {} 0.0 7.8600 0 {} 0 109 {} 6.95385 0.02577 0.04715 ++ {0.0} {} {} 180.46642 0.65478 1.21869 ++ {0.0} {} {} 112.06744 0.59104 1.71841 ++ {0.0} {} 0.0 8.1190 0 {} 0 110 {} 6.66181 0.02940 0.05130 ++ {0.0} {} {} 179.85187 0.64762 1.14296 ++ {0.0} {} {} 107.99031 0.56341 1.09382 ++ {0.0} {} 0.0 5.7296 0 {} 0 111 {} 6.59446 0.02946 0.05129 ++ {0.0} {} {} 179.18501 0.65311 1.14321 ++ {0.0} {} {} 108.48268 0.52535 0.97058 ++ {0.0} {} 0.0 5.2598 0 {} 0 112 {} 7.47478 0.02762 0.04674 ++ {0.0} {} {} 179.00517 0.64481 1.09266 ++ {0.0} {} {} 110.28745 0.54280 0.99719 ++ {0.0} {} 0.0 4.9244 0 {} 0 113 {} 6.37928 0.03213 0.04263 ++ {0.0} {} {} 175.73177 0.63669 0.78518 ++ {0.0} {} {} 110.82578 0.55381 0.73911 ++ {0.0} {} 0.0 1.2054 0 {} 0 114 {} 7.25419 0.03055 0.04446 ++ {0.0} {} {} 179.92079 0.70260 1.04457 ++ {0.0} {} {} 111.01956 0.59466 0.97606 ++ {0.0} {} 0.0 2.2366 0 {} 0 115 {} 6.93193 0.02556 0.04795 ++ {0.0} {} {} 177.75606 0.64638 1.19272 ++ {0.0} {} {} 111.95167 0.55179 1.05666 ++ {0.0} {} 0.0 9.4332 0 {} 0 116 {} 7.32681 0.02711 0.04212 ++ {0.0} {} {} 178.71922 0.64402 0.99337 ++ {0.0} {} {} 111.99153 0.51188 0.87338 ++ {0.0} {} 0.0 2.7300 0 {} 0 117 {} 7.60667 0.02529 0.04473 ++ {0.0} {} {} 180.67694 0.63434 1.15367 ++ {0.0} {} {} 112.30793 0.50364 0.95942 ++ {0.0} {} 0.0 8.4394 0 {} 0 118 {} 7.71339 0.02724 0.04758 ++ {0.0} {} {} 179.97694 0.68236 1.23396 ++ {0.0} {} {} 112.46563 0.55749 1.04160 ++ {0.0} {} 0.0 6.0935 0 {} 0 119 {} 6.93193 0.02556 0.04264 ++ {0.0} {} {} 177.75606 0.64638 1.03084 ++ {0.0} {} {} 111.95167 0.55179 0.96040 ++ {0.0} {} 0.0 9.4332 0 {} 0 120 {} 7.74573 0.02679 0.02815 ++ {0.0} {} {} 178.12666 0.65967 0.68857 ++ {0.0} {} {} 112.85077 0.54002 0.57491 ++ {0.0} {} 0.0 2.6167 0 {} 0 121 {} 7.99261 0.04810 0.07175 ++ {0.0} {} {} 176.39833 0.66619 1.12004 ++ {0.0} {} {} 114.58028 0.59151 1.05817 ++ {0.0} {} 0.0 11.5962 0 {} 0 122 {821.HD22} 7.25724 0.02953 0.04207 ++ {0.0} {} {821.CG} 176.11397 0.65483 0.91112 ++ {0.0} {} {821.ND2} 115.44750 0.54214 0.82065 ++ {0.0} {} 0.0 5.0335 0 {} 0 123 {} 7.01070 0.02768 0.04204 ++ {0.0} {} {} 176.42763 0.65158 0.95701 ++ {0.0} {} {} 114.43369 0.56620 0.92098 ++ {0.0} {} 0.0 6.5552 0 {} 0 124 {793.H} 7.74656 0.03515 0.04531 ++ {0.0} {i.hn} {792.C} 177.30573 0.65177 0.82121 ++ {0.0} {i-1.c} {793.N} 119.05906 0.54832 0.75091 ++ {0.0} {i.n} 0.0 28.9219 0 {} 0 125 {827.H} 8.70821 0.03682 0.10646 ++ {0.0} {i.hn} {826.C} 179.16637 0.64386 1.34681 ++ {0.0} {i-1.c} {827.N} 123.05278 0.54837 1.07248 ++ {0.0} {i.n} 0.0 18.1338 0 {} 0 126 {865.H} 8.77047 0.05410 0.19440 ++ {0.0} {i.hn} {864.C} 176.82703 0.71600 1.68407 ++ {0.0} {i-1.c} {865.N} 123.02068 0.49390 0.94291 ++ {0.0} {i.n} 0.0 8.8228 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(N) 1 . 7000 Hz . . . . . . 27477 2 2 . . C 13 C 1 . 3770 Hz . . . . . . 27477 2 3 . . N 15 (H)N 1 . 1950 Hz . . . . . . 27477 2 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Method_ID _Spectral_peak_software.Method_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $NMRView . . 27477 2 stop_ save_ save_hncaco _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode hncaco _Spectral_peak_list.Entry_ID 27477 _Spectral_peak_list.ID 3 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 13 _Spectral_peak_list.Experiment_name '3D HN(CA)CO' _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 . _Spectral_peak_list.Assigned_chem_shift_list_label . _Spectral_peak_list.Details . _Spectral_peak_list.Text_data_format text _Spectral_peak_list.Text_data ; label dataset sw sf HN C13 N15 Itch-Clobe_hncaco.nv 3061.7199707 3770.10009766 1949.98303223 599.293029785 150.699996948 60.733001709 HN.L HN.P HN.W HN.B HN.E HN.J HN.U C13.L C13.P C13.W C13.B C13.E C13.J C13.U N15.L N15.P N15.W N15.B N15.E N15.J N15.U vol int stat comment flag0 0 {903.H} 8.12950 0.02917 0.05282 ++ {0.0} {i.hn} {903.C} 181.16055 0.57003 1.05236 ++ {0.0} {i.c} {903.N} 127.44682 0.49923 0.95676 ++ {0.0} {i.n} 0.0 13.8410 1 {} 0 1 {857.H} 9.43638 0.03992 0.05097 ++ {0.0} {i.hn} {857.C} 174.64610 0.65166 0.84787 ++ {0.0} {i.c} {857.N} 128.53401 0.50464 0.69813 ++ {0.0} {i.n} 0.0 1.8749 1 {} 0 2 {903.H} 8.13161 0.02682 0.04862 ++ {0.0} {i.hn} {902.C} 175.15048 0.59598 1.04349 ++ {0.0} {i-1.c} {903.N} 127.41598 0.47973 0.84265 ++ {0.0} {i.n} 0.0 4.7477 1 {} 0 3 {790.H} 8.76327 0.02756 0.03734 ++ {0.0} {i.hn} {790.C} 179.12091 0.67548 0.81127 ++ {0.0} {i.c} {790.N} 126.95852 0.48651 0.62693 ++ {0.0} {i.n} 0.0 1.6251 1 {} 0 4 {853.H} 8.51896 0.02663 0.03896 ++ {0.0} {i.hn} {853.C} 176.04005 0.65163 0.92776 ++ {0.0} {i.c} {853.N} 127.00516 0.48102 0.72215 ++ {0.0} {i.n} 0.0 2.3180 1 {} 0 5 {837.H} 8.28885 0.03271 0.05374 ++ {0.0} {i.hn} {837.C} 175.09984 0.66281 1.10481 ++ {0.0} {i.c} {837.N} 125.50327 0.48454 0.84090 ++ {0.0} {i.n} 0.0 4.3698 1 {} 0 6 {843.H} 9.35929 0.02992 0.04179 ++ {0.0} {i.hn} {843.C} 178.77255 0.66023 0.95019 ++ {0.0} {i.c} {843.N} 123.65488 0.50028 0.76241 ++ {0.0} {i.n} 0.0 2.4284 1 {} 0 7 {846.H} 9.03366 0.03499 0.04574 ++ {0.0} {i.hn} {846.c} 177.34608 0.77460 1.01429 ++ {0.0} {i.c} {846.N} 123.55804 0.47351 0.70202 ++ {0.0} {i.n} 0.0 2.2343 1 {} 0 8 {880.H} 8.29548 0.02929 0.04218 ++ {0.0} {i.hn} {880.c} 176.15846 0.66723 0.92519 ++ {0.0} {i.c} {880.N} 123.98853 0.46838 0.71259 ++ {0.0} {i.n} 0.0 2.4153 1 {} 0 9 {788.H} 8.40338 0.02450 0.03488 ++ {0.0} {i.hn} {788.C} 175.13802 0.63904 0.83428 ++ {0.0} {i.c} {788.N} 124.18850 0.62037 0.94843 ++ {0.0} {i.n} 0.0 2.4534 1 {} 0 10 {829.H} 8.78495 0.02919 0.04297 ++ {0.0} {i.hn} {829.C} 178.60249 0.57868 0.80372 ++ {0.0} {i-1,i.c} {829.N} 123.06736 0.46914 0.72984 ++ {0.0} {i.n} 0.0 2.6018 1 {} 0 11 {839.H} 8.68860 0.03132 0.06651 ++ {0.0} {i.hn} {839.C} 177.63139 0.73384 1.24761 ++ {0.0} {i.c} {839.N} 123.04977 0.47786 0.85610 ++ {0.0} {i.n} 0.0 5.5450 1 {} 0 12 {814.H} 8.20535 0.03411 0.04636 ++ {0.0} {i.hn} {814.C} 177.51698 0.61072 0.86139 ++ {0.0} {i-1,i.c} {814.N} 122.54699 0.50643 0.79982 ++ {0.0} {i.n} 0.0 2.7480 1 {} 0 13 {792.H} 7.87149 0.03341 0.04333 ++ {0.0} {i.hn} {792.C} 177.35139 0.49785 0.62117 ++ {0.0} {i.c} {792.N} 122.07059 0.51424 0.66350 ++ {0.0} {i.n} 0.0 1.6288 1 {} 0 14 {830.H} 8.82905 0.03798 0.05387 ++ {0.0} {i.hn} {830.C} 176.44802 0.55270 0.79194 ++ {0.0} {i.c} {830.N} 122.50072 0.46759 0.73399 ++ {0.0} {i.n} 0.0 2.6868 1 {} 0 15 {787.H} 8.38298 0.02601 0.04834 ++ {0.0} {i.hn} {787.C} 176.33333 0.76177 1.41699 ++ {0.0} {i.c} {787.N} 122.96251 0.51046 0.93495 ++ {0.0} {i.n} 0.0 6.8643 1 {} 0 16 {812.H} 8.46789 0.04515 0.05977 ++ {0.0} {i.hn} {812.C} 176.27711 0.63849 0.83901 ++ {0.0} {i-1,i.c} {812.N} 122.50071 0.46687 0.69658 ++ {0.0} {i.n} 0.0 2.2758 1 {} 0 17 {799.H} 8.33023 0.02767 0.04342 ++ {0.0} {i.hn} {799.c} 176.08324 0.60171 0.89799 ++ {0.0} {i.c} {799.N} 121.53654 0.47891 0.78638 ++ {0.0} {i.n} 0.0 3.2294 1 {} 0 18 {883.H} 7.75232 0.03033 0.03914 ++ {0.0} {i.hn} {883.C} 175.85730 0.42700 0.58191 ++ {0.0} {i.c} {883.N} 122.03490 0.45167 0.63266 ++ {0.0} {i.n} 0.0 1.9290 1 {} 0 19 {797.H} 6.86025 0.03183 0.05183 ++ {0.0} {i.hn} {797.C} 176.69769 0.62257 1.00240 ++ {0.0} {i-1,i.c} {797.N} 121.53462 0.49023 0.86659 ++ {0.0} {i.n} 0.0 4.9768 1 {} 0 20 {787.H} 8.38522 0.02439 0.04172 ++ {0.0} {i.hn} {786.C} 175.41718 0.58146 0.83065 ++ {0.0} {i-1,i.c} {787.N} 122.95428 0.47102 0.78025 ++ {0.0} {i.n} 0.0 3.3656 1 {} 0 21 {786.H} 8.42655 0.03232 0.05286 ++ {0.0} {i.hn} {789.C} 175.45990 0.76377 1.27026 ++ {0.0} {i.c} {786.N} 122.17809 0.52399 0.96465 ++ {0.0} {i.n} 0.0 7.2690 1 {} 0 22 {854.H} 9.40190 0.03249 0.03935 ++ {0.0} {i.hn} {854.C} 173.82106 0.57974 0.69777 ++ {0.0} {i.c} {854.N} 123.01527 0.46531 0.59178 ++ {0.0} {i.n} 0.0 1.5875 1 {} 0 23 {855.H} 8.48525 0.03561 0.04429 ++ {0.0} {i.hn} {855.C} 172.37482 0.60654 0.74834 ++ {0.0} {i.c} {855.N} 121.54447 0.43864 0.60509 ++ {0.0} {i.n} 0.0 1.8630 1 {} 0 24 {828.H} 8.69906 0.02917 0.04412 ++ {0.0} {i.hn} {828.C} 180.55424 0.62019 0.88395 ++ {0.0} {i-1,i.c} {828.N} 121.01857 0.52411 0.82998 ++ {0.0} {i.n} 0.0 2.7763 1 {} 0 25 {822.H} 8.39723 0.03089 0.05203 ++ {0.0} {i.hn} {821.C} 177.16377 0.59089 0.92469 ++ {0.0} {i-1,i.c} {822.N} 119.54633 0.49270 0.85025 ++ {0.0} {i.n} 0.0 4.2142 1 {} 0 26 {823.H} 8.22385 0.03148 0.04248 ++ {0.0} {i.hn} {823.C} 179.06764 0.77315 0.96595 ++ {0.0} {i.c} {823.N} 120.21571 0.48081 0.68688 ++ {0.0} {i.n} 0.0 2.0232 1 {} 0 27 {890.H} 8.30052 0.02980 0.04869 ++ {0.0} {i.hn} {890.C} 178.93666 0.65767 0.96348 ++ {0.0} {i.c} {890.N} 119.45602 0.49459 0.79327 ++ {0.0} {i.n} 0.0 2.9186 1 {} 0 28 {826.H} 7.98207 0.03217 0.05060 ++ {0.0} {i.hn} {826.C} 179.12904 0.71907 1.10172 ++ {0.0} {i-1,i.c} {826.N} 120.01024 0.46497 0.80093 ++ {0.0} {i.n} 0.0 4.1665 1 {} 0 29 {893.H} 7.81320 0.02916 0.04753 ++ {0.0} {i.hn} {893.c} 179.64565 0.62539 0.99751 ++ {0.0} {i.c} {893.N} 120.02573 0.45408 0.76500 ++ {0.0} {i.n} 0.0 3.6667 1 {} 0 30 {824.H} 8.70157 0.03844 0.05415 ++ {0.0} {i.hn} {824.C} 178.41063 0.58545 0.87203 ++ {0.0} {i-1,i.c} {824.N} 120.03260 0.47395 0.74897 ++ {0.0} {i.n} 0.0 2.7543 1 {} 0 31 {811.H} 8.65068 0.02972 0.05243 ++ {0.0} {i.hn} {811.C} 177.18727 0.59144 0.87431 ++ {0.0} {i.c} {811.N} 119.48426 0.47908 0.76828 ++ {0.0} {i.n} 0.0 2.9168 1 {} 0 32 {895.H} 7.68855 0.03292 0.05326 ++ {0.0} {i.hn} {895.C} 177.37888 0.70037 0.94379 ++ {0.0} {i.c} {895.N} 120.96404 0.55198 0.87628 ++ {0.0} {i.n} 0.0 2.8026 1 {} 0 33 {793.H} 7.73643 0.03505 0.04242 ++ {0.0} {i.hn} {793.C} 177.47313 0.77528 0.96144 ++ {0.0} {i.c} {793.N} 119.53191 0.56024 0.78415 ++ {0.0} {i.n} 0.0 1.9256 1 {} 0 34 {785.H} 8.23760 0.02874 0.05378 ++ {0.0} {i.hn} {785.C} 175.89268 0.60363 1.14430 ++ {0.0} {i.c} {785.N} 120.01591 0.50280 0.97545 ++ {0.0} {i.n} 0.0 19.2823 1 {} 0 35 {900.H} 8.11528 0.02650 0.05303 ++ {0.0} {i.hn} {900.C} 176.49265 0.62858 1.12588 ++ {0.0} {i.c} {900.N} 120.03001 0.49511 0.94438 ++ {0.0} {i.n} 0.0 12.4878 1 {} 0 36 {885.H} 7.59739 0.03312 0.04862 ++ {0.0} {i.hn} {885.C} 176.13623 0.62091 0.81571 ++ {0.0} {i.c} {885.N} 119.98495 0.52283 0.75264 ++ {0.0} {i.n} 0.0 2.0627 1 {} 0 37 {806.H} 7.75473 0.03001 0.05076 ++ {0.0} {i.hn} {806.C} 175.92776 0.66658 1.03292 ++ {0.0} {i.c} {806.N} 120.02864 0.48642 0.85607 ++ {0.0} {i.n} 0.0 4.8161 1 {} 0 38 {845.H} 6.68413 0.03325 0.05259 ++ {0.0} {i.hn} {845.c} 176.67764 0.60570 0.96979 ++ {0.0} {i-1,i.c} {845.N} 120.02998 0.50216 0.85658 ++ {0.0} {i.n} 0.0 3.9294 1 {} 0 39 {902.H} 8.16019 0.02635 0.05353 ++ {0.0} {i.hn} {902.c} 175.15688 0.59601 1.13599 ++ {0.0} {i.c} {902.N} 120.01297 0.49883 0.96329 ++ {0.0} {i.n} 0.0 16.7729 1 {} 0 40 {856.H} 8.26511 0.03907 0.04307 ++ {0.0} {i.hn} {856.C} 174.64958 0.61417 0.66408 ++ {0.0} {i.c} {856.N} 119.54578 0.49978 0.56289 ++ {0.0} {i.n} 0.0 1.3231 1 {} 0 41 {900.H} 8.11538 0.02406 0.03985 ++ {0.0} {i.hn} {899.C} 174.17303 0.58795 0.94925 ++ {0.0} {i-1.c} {900.N} 120.03090 0.48087 0.83211 ++ {0.0} {i.n} 0.0 4.2880 1 {} 0 42 {836.H} 7.75147 0.03201 0.05550 ++ {0.0} {i.hn} {836.C} 175.37729 0.64969 0.97133 ++ {0.0} {i-1,i.c} {836.N} 120.95171 0.46751 0.82806 ++ {0.0} {i.n} 0.0 5.0525 1 {} 0 43 {798.H} 8.88104 0.02917 0.03370 ++ {0.0} {i.hn} {798.c} 173.72989 0.59812 0.67015 ++ {0.0} {i.c} {798.N} 120.89380 0.44351 0.52641 ++ {0.0} {i.n} 0.0 1.4218 1 {} 0 44 {785.H} 8.23958 0.02462 0.04393 ++ {0.0} {i.hn} {784.C} 174.01932 0.57693 1.02292 ++ {0.0} {i-1.c} {785.N} 120.01602 0.50793 0.94727 ++ {0.0} {i.n} 0.0 8.5594 1 {} 0 45 {902.H} 8.16157 0.02606 0.04562 ++ {0.0} {i.hn} {901.C} 173.85451 0.63973 1.02532 ++ {0.0} {i-1.c} {902.N} 120.01873 0.50264 0.93429 ++ {0.0} {i.n} 0.0 8.1866 1 {} 0 46 {896.H} 7.76024 0.03356 0.04139 ++ {0.0} {i.hn} {895.C} 177.48219 0.63828 0.77163 ++ {0.0} {i-1,i.c} {896.N} 119.23787 0.47651 0.62003 ++ {0.0} {i.n} 0.0 1.6543 1 {} 0 47 {891.H} 8.36647 0.03502 0.05459 ++ {0.0} {i.hn} {891.C} 179.15860 0.58165 0.81471 ++ {0.0} {i.c} {891.N} 118.12517 0.50268 0.77630 ++ {0.0} {i.n} 0.0 2.5370 1 {} 0 48 {813.H} 8.09681 0.03858 0.05190 ++ {0.0} {i.hn} {813.C} 178.91409 0.55736 0.78577 ++ {0.0} {i-1,i.c} {813.N} 117.46294 0.46373 0.70850 ++ {0.0} {i.n} 0.0 2.4483 1 {} 0 49 {889.H} 7.89063 0.03745 0.05071 ++ {0.0} {i.hn} {889.C} 179.19586 0.57684 0.85819 ++ {0.0} {i.c} {889.N} 117.95872 0.51362 0.81516 ++ {0.0} {i.n} 0.0 2.7996 1 {} 0 50 {842.H} 9.44237 0.02550 0.03041 ++ {0.0} {i.hn} {842.C} 178.55898 0.60002 0.70736 ++ {0.0} {i.c} {842.N} 118.97530 0.46416 0.57959 ++ {0.0} {i.n} 0.0 1.5386 1 {} 0 51 {791.H} 8.34641 0.03528 0.05183 ++ {0.0} {i.hn} {791.C} 177.40819 0.56004 0.81096 ++ {0.0} {i.c} {791.N} 117.99535 0.44971 0.74430 ++ {0.0} {i.n} 0.0 3.3512 1 {} 0 52 {825.H} 8.30246 0.02705 0.04623 ++ {0.0} {i.hn} {825.C} 178.63445 0.67422 1.07924 ++ {0.0} {i.c} {825.N} 118.00938 0.48321 0.85025 ++ {0.0} {i.n} 0.0 4.8087 1 {} 0 53 {816.H} 8.03288 0.03461 0.04917 ++ {0.0} {i.hn} {815.C} 176.65077 0.63481 0.86267 ++ {0.0} {i-1,i.c} {816.N} 117.94433 0.53663 0.78752 ++ {0.0} {i.n} 0.0 2.1711 1 {} 0 54 {818.H} 7.82748 0.03278 0.05176 ++ {0.0} {i.hn} {818.C} 177.83400 0.81512 1.19833 ++ {0.0} {i.c} {818.N} 118.41566 0.47008 0.77646 ++ {0.0} {i.n} 0.0 3.3198 1 {} 0 55 {889.H} 7.88803 0.03044 0.04324 ++ {0.0} {i.hn} {888.C} 179.72849 0.62299 0.86553 ++ {0.0} {i-1.c} {889.N} 118.02756 0.49418 0.75390 ++ {0.0} {i.n} 0.0 2.4367 1 {} 0 56 {817.H} 7.82054 0.02924 0.05196 ++ {0.0} {i.hn} {817.C} 177.32059 0.59975 0.94777 ++ {0.0} {i.c} {817.N} 117.52579 0.50322 0.88692 ++ {0.0} {i.n} 0.0 4.8673 1 {} 0 57 {892.H} 7.68176 0.03529 0.05209 ++ {0.0} {i.hn} {892.C} 177.81326 0.59865 0.92490 ++ {0.0} {i.c} {892.N} 118.02342 0.47092 0.80290 ++ {0.0} {i.n} 0.0 3.9182 1 {} 0 58 {887.H} 8.40921 0.03228 0.04949 ++ {0.0} {i.hn} {887.C} 176.90274 0.65308 0.97572 ++ {0.0} {i.c} {887.N} 119.05589 0.52772 0.88297 ++ {0.0} {i.n} 0.0 3.5372 1 {} 0 59 {896.H} 7.76317 0.02975 0.05106 ++ {0.0} {i.hn} {896.C} 176.95201 0.64959 0.96619 ++ {0.0} {i-1,i.c} {896.N} 119.03736 0.49531 0.86179 ++ {0.0} {i.n} 0.0 4.4450 1 {} 0 60 {849.H} 8.83733 0.02758 0.04275 ++ {0.0} {i.hn} {849.C} 174.53435 0.61580 0.92574 ++ {0.0} {i.c} {849.N} 117.96849 0.50181 0.79834 ++ {0.0} {i.n} 0.0 2.8259 1 {} 0 61 {871.H} 8.23298 0.02977 0.05179 ++ {0.0} {i.hn} {871.C} 174.41756 0.58962 0.97620 ++ {0.0} {i.c} {871.N} 118.00458 0.49388 0.86846 ++ {0.0} {i.n} 0.0 4.7856 1 {} 0 62 {888.H} 7.64029 0.03490 0.05366 ++ {0.0} {i.hn} {888.C} 179.79694 0.61200 0.95226 ++ {0.0} {i.c} {888.N} 116.99110 0.46996 0.79941 ++ {0.0} {i.n} 0.0 3.8665 1 {} 0 63 {884.H} 8.38314 0.02830 0.04466 ++ {0.0} {i.hn} {884.c} 178.69456 0.66631 0.96775 ++ {0.0} {i.c} {884.N} 115.50441 0.52734 0.86781 ++ {0.0} {i.n} 0.0 3.2623 1 {} 0 64 {809.H} 6.42054 0.02932 0.04333 ++ {0.0} {i.hn} {809.C} 177.23001 0.64199 0.86776 ++ {0.0} {i.c} {809.N} 116.51287 0.49782 0.76663 ++ {0.0} {i.n} 0.0 2.5130 1 {} 0 65 {881.H} 9.14283 0.03872 0.05209 ++ {0.0} {i.hn} {881.C} 176.19127 0.60035 0.78657 ++ {0.0} {i.c} {881.N} 116.01197 0.46815 0.69647 ++ {0.0} {i.n} 0.0 2.2567 1 {} 0 66 {821.H} 8.80666 0.03385 0.04222 ++ {0.0} {i.hn} {821.C} 176.98445 0.77655 1.03117 ++ {0.0} {i.c} {821.N} 116.12879 0.52513 0.72897 ++ {0.0} {i.n} 0.0 1.8895 1 {} 0 67 {820.H} 7.44413 0.02639 0.03889 ++ {0.0} {i.hn} {820.C} 176.71181 0.61872 0.87640 ++ {0.0} {i.c} {820.N} 115.53641 0.49960 0.76800 ++ {0.0} {i.n} 0.0 2.4981 1 {} 0 68 {848.H} 8.58000 0.02859 0.04605 ++ {0.0} {i.hn} {848.C} 175.36285 0.68955 1.00256 ++ {0.0} {i.c} {848.N} 116.02031 0.50177 0.80325 ++ {0.0} {i.n} 0.0 2.8961 1 {} 0 69 {868.H} 8.59685 0.03895 0.06245 ++ {0.0} {i.hn} {868.C} 173.51897 0.62521 0.94888 ++ {0.0} {i.c} {868.N} 115.44374 0.49430 0.82003 ++ {0.0} {i.n} 0.0 3.3899 1 {} 0 70 {835.H} 8.17353 0.02959 0.03966 ++ {0.0} {i.hn} {835.C} 172.96880 0.67646 0.85629 ++ {0.0} {i.c} {835.N} 116.58486 0.58269 0.84185 ++ {0.0} {i.n} 0.0 2.0820 1 {} 0 71 {872.H} 7.30540 0.03872 0.04954 ++ {0.0} {i.hn} {872.C} 173.22745 0.60004 0.75829 ++ {0.0} {i-1,i.c} {872.N} 115.52929 0.49842 0.70370 ++ {0.0} {i.n} 0.0 1.9655 1 {} 0 72 {835.H} 8.17181 0.02890 0.03370 ++ {0.0} {i.hn} {834.C} 170.77234 0.65826 0.75883 ++ {0.0} {i-1.c} {835.N} 116.58123 0.41082 0.50152 ++ {0.0} {i.n} 0.0 1.4836 1 {} 0 73 {897.H} 7.78666 0.02753 0.03985 ++ {0.0} {i.hn} {896.C} 176.89522 0.64218 0.85065 ++ {0.0} {i-1.c} {897.N} 114.01965 0.52408 0.77620 ++ {0.0} {i.n} 0.0 2.2277 1 {} 0 74 {831.H} 8.01288 0.03987 0.04576 ++ {0.0} {i.hn} {831.C} 174.40288 0.61501 0.74103 ++ {0.0} {i-1,i.c} {831.N} 114.65799 0.57822 0.74080 ++ {0.0} {i.n} 0.0 1.6082 1 {} 0 75 {897.H} 7.78867 0.03301 0.05549 ++ {0.0} {i.hn} {897.C} 174.74486 0.59895 1.00349 ++ {0.0} {i.c} {897.N} 114.01421 0.49058 0.89923 ++ {0.0} {i.n} 0.0 6.9225 1 {} 0 76 {819.H} 7.25055 0.03019 0.05252 ++ {0.0} {i.hn} {819.c} 174.09854 0.62856 1.00796 ++ {0.0} {i-1,i.c} {819.N} 113.48511 0.50756 0.87930 ++ {0.0} {i.n} 0.0 4.3202 1 {} 0 77 {844.H} 7.14183 0.02616 0.03083 ++ {0.0} {i.hn} {844.C} 175.13089 0.72074 0.83757 ++ {0.0} {i.c} {844.N} 114.87441 0.45174 0.55630 ++ {0.0} {i.n} 0.0 1.5042 1 {} 0 78 {802.H} 7.44948 0.02913 0.05425 ++ {0.0} {i.hn} {802.C} 173.92152 0.59325 0.96189 ++ {0.0} {i-1,i.c} {802.N} 114.48444 0.46180 0.82428 ++ {0.0} {i.n} 0.0 5.3752 1 {} 0 79 {874.H} 7.09311 0.03254 0.04777 ++ {0.0} {i.hn} {874.C} 173.98930 0.59978 0.86240 ++ {0.0} {i.c} {874.N} 114.48620 0.46544 0.72861 ++ {0.0} {i.n} 0.0 2.6600 1 {} 0 80 {834.H} 8.06228 0.03330 0.04865 ++ {0.0} {i.hn} {834.C} 170.74799 0.60797 0.86681 ++ {0.0} {i.c} {834.N} 114.90344 0.47986 0.75571 ++ {0.0} {i.n} 0.0 2.7192 1 {} 0 81 {808.H} 7.65777 0.03070 0.04577 ++ {0.0} {i.hn} {807.C} 176.51523 0.73312 1.06718 ++ {0.0} {i-1,i.c} {808.N} 111.48149 0.54155 0.90009 ++ {0.0} {i.n} 0.0 3.4209 1 {} 0 82 {833.H} 8.55467 0.02974 0.04458 ++ {0.0} {i.hn} {833.c} 173.27512 0.56817 0.81087 ++ {0.0} {i-1,i.c} {833.N} 111.97670 0.49973 0.78010 ++ {0.0} {i.n} 0.0 2.6336 1 {} 0 83 {901.H} 8.45421 0.03187 0.05185 ++ {0.0} {i.hn} {900.C} 176.51874 0.53742 0.85404 ++ {0.0} {i-1.c} {901.N} 111.04314 0.46064 0.77821 ++ {0.0} {i.n} 0.0 3.7219 1 {} 0 84 {899.H} 8.38822 0.03302 0.04940 ++ {0.0} {i.hn} {898.C} 176.93207 0.62196 0.87227 ++ {0.0} {i-1.c} {899.N} 109.40022 0.53174 0.82322 ++ {0.0} {i.n} 0.0 2.5585 1 {} 0 85 {894.H} 7.73611 0.04081 0.04917 ++ {0.0} {i.hn} {894.C} 176.88957 0.62026 0.75441 ++ {0.0} {i.c} {894.N} 109.94102 0.56112 0.75187 ++ {0.0} {i.n} 0.0 1.7514 1 {} 0 86 {784.H} 8.61599 0.02622 0.04257 ++ {0.0} {i.hn} {783.C} 175.01369 0.59033 0.91331 ++ {0.0} {i-1,i.c} {784.N} 111.01061 0.55653 0.90185 ++ {0.0} {i.n} 0.0 3.0461 1 {} 0 87 {899.H} 8.38534 0.03093 0.05466 ++ {0.0} {i.hn} {899.C} 174.15602 0.61525 1.08555 ++ {0.0} {i.c} {899.N} 109.42992 0.49690 0.92085 ++ {0.0} {i.n} 0.0 7.8755 1 {} 0 88 {784.H} 8.61413 0.03322 0.05711 ++ {0.0} {i.hn} {784.c} 174.00842 0.60994 1.10320 ++ {0.0} {i-1,i.c} {784.N} 111.00056 0.50023 0.95480 ++ {0.0} {i.n} 0.0 12.6658 1 {} 0 89 {901.H} 8.45400 0.03087 0.05651 ++ {0.0} {i.hn} {901.C} 173.83678 0.61191 1.10847 ++ {0.0} {i.c} {901.N} 111.03249 0.50864 0.96216 ++ {0.0} {i.n} 0.0 10.6672 1 {} 0 90 {840.H} 8.61045 0.03745 0.04449 ++ {0.0} {i.hn} {840.C} 174.85002 0.57201 0.71135 ++ {0.0} {i.c} {840.N} 107.88040 0.51621 0.70677 ++ {0.0} {i.n} 0.0 1.8325 1 {} 0 91 {841.H} 7.90875 0.03464 0.05029 ++ {0.0} {i.hn} {841.C} 174.28595 0.64377 0.94242 ++ {0.0} {i-1,i.c} {841.N} 108.00718 0.50854 0.81814 ++ {0.0} {i.n} 0.0 2.9550 1 {} 0 92 {850.H} 7.50063 0.02757 0.04981 ++ {0.0} {i.hn} {850.C} 170.67723 0.62604 1.03199 ++ {0.0} {i-1,i.c} {850.N} 107.97289 0.48738 0.89219 ++ {0.0} {i.n} 0.0 6.8231 1 {} 0 93 {832.H} 8.38563 0.04068 0.04620 ++ {0.0} {i.hn} {832.C} 177.05215 0.63583 0.74375 ++ {0.0} {i-1,i.c} {832.N} 103.02943 0.49409 0.60130 ++ {0.0} {i.n} 0.0 1.4764 1 {} 0 94 {805.H} 6.86577 0.03681 0.05072 ++ {0.0} {i.hn} {805.C} 175.49997 0.61515 0.87446 ++ {0.0} {i.c} {805.N} 99.80114 0.50594 0.78754 ++ {0.0} {i.n} 0.0 2.6071 1 {} 0 95 {876.H} 9.36038 0.02080 0.02972 ++ {0.0} {i.hn} {875.c} 173.13301 0.23831 0.34044 ++ {0.0} {i-1.c} {876.N} 130.03989 0.45271 0.31054 ++ {0.0} {i.n} 0.0 0.5630 1 {} 0 96 {876.H} 9.36330 0.02743 0.02823 ++ {0.0} {i.hn} {876.C} 174.00941 0.52257 0.54135 ++ {0.0} {i.c} {876.N} 130.07124 0.42761 0.44593 ++ {0.0} {i.n} 0.0 0.7730 1 {} 0 97 {875.H} 9.12009 0.02918 0.03191 ++ {0.0} {i.hn} {875.c} 173.13223 0.57797 0.64746 ++ {0.0} {i.c} {875.N} 129.54216 0.49827 0.55770 ++ {0.0} {i.n} 0.0 0.8401 1 {} 0 98 {875.H} 9.11069 0.01468 0.02097 ++ {0.0} {i.hn} {874.C} 173.96736 0.22409 0.32014 ++ {0.0} {i-1.c} {875.N} 129.43419 0.56617 0.33403 ++ {0.0} {i.n} 0.0 0.5247 1 {} 0 99 {789.H} 9.21774 0.03247 0.03859 ++ {0.0} {i.hn} {788.C} 175.26855 0.48080 0.56317 ++ {0.0} {i-1,i.c} {789.N} 129.03506 0.50699 0.65182 ++ {0.0} {i.n} 0.0 1.0357 1 {} 0 100 {789.H} 9.21090 0.04304 0.05083 ++ {0.0} {i.hn} {789.C} 176.40671 0.54780 0.64562 ++ {0.0} {i-1,i.c} {789.N} 129.03412 0.43597 0.55938 ++ {0.0} {i.n} 0.0 1.0320 1 {} 0 101 {877.H} 9.01732 0.01526 0.02180 ++ {0.0} {i.hn} {877.C} 174.06140 0.34019 0.48598 ++ {0.0} {i.c} {877.N} 127.07077 0.42827 0.40032 ++ {0.0} {i.n} 0.0 0.5556 1 {} 0 102 {790.H} 8.76178 0.03187 0.04388 ++ {0.0} {i.hn} {789.C} 176.36574 0.63772 0.83091 ++ {0.0} {i-1.c} {790.N} 126.97754 0.47929 0.69693 ++ {0.0} {i.n} 0.0 1.0842 1 {} 0 103 {853.H} 8.52827 0.03314 0.03723 ++ {0.0} {i.hn} {852.C} 173.20374 0.56938 0.62425 ++ {0.0} {i-1.c} {853.N} 126.94772 0.38905 0.44671 ++ {0.0} {i.n} 0.0 0.6949 1 {} 0 104 {858.H} 7.21888 0.03380 0.03904 ++ {0.0} {i.hn} {858.C} 175.02063 0.59171 0.73142 ++ {0.0} {i.c} {858.N} 126.98298 0.69693 0.82038 ++ {0.0} {i.n} 0.0 0.7193 1 {} 0 105 {807.H} 9.10081 0.03199 0.04211 ++ {0.0} {i.hn} {807.C} 176.41583 0.76227 1.06725 ++ {0.0} {i.c} {807.N} 126.41387 0.44877 0.66611 ++ {0.0} {i.n} 0.0 1.1478 1 {} 0 106 {852.H} 8.43287 0.02084 0.03136 ++ {0.0} {i.hn} {851.C} 176.83664 0.50575 0.74777 ++ {0.0} {i-1.c} {852.N} 125.44756 0.46237 0.70134 ++ {0.0} {i.n} 0.0 1.2251 1 {} 0 107 {852.H} 8.43698 0.03008 0.03786 ++ {0.0} {i.hn} {852.C} 173.04324 0.70658 0.93972 ++ {0.0} {i.c} {852.N} 125.46668 0.59930 0.83676 ++ {0.0} {i.n} 0.0 0.9803 1 {} 0 108 {880.H} 8.29543 0.03508 0.03673 ++ {0.0} {i.hn} {879.C} 175.21570 0.52754 0.55175 ++ {0.0} {i-1.c} {880.N} 123.97685 0.56037 0.60521 ++ {0.0} {i.n} 0.0 0.6434 1 {} 0 109 {788.H} 8.40160 0.02807 0.04277 ++ {0.0} {i.hn} {787.C} 176.26961 0.56072 1.02610 ++ {0.0} {i-1.c} {788.N} 124.15063 0.40775 0.66359 ++ {0.0} {i.n} 0.0 1.5886 1 {} 0 110 {846.H} 9.02959 0.02992 0.04844 ++ {0.0} {i.hn} {845.c} 176.65105 0.66023 1.11930 ++ {0.0} {i-1.c} {846.N} 123.65488 0.50028 0.87863 ++ {0.0} {i.n} 0.0 2.4284 1 {} 0 111 {800.H} 9.13150 0.03088 0.04224 ++ {0.0} {i.hn} {800.C} 175.20029 0.60198 0.79664 ++ {0.0} {i.c} {800.N} 122.99401 0.42872 0.66663 ++ {0.0} {i.n} 0.0 1.3299 1 {} 0 112 {800.H} 9.12557 0.02720 0.03480 ++ {0.0} {i.hn} {799.C} 176.10962 0.58542 0.78142 ++ {0.0} {i-1.c} {800.N} 122.93957 0.49159 0.73676 ++ {0.0} {i.n} 0.0 1.1808 1 {} 0 113 {854.H} 9.40354 0.04163 0.04635 ++ {0.0} {i.hn} {853.C} 176.03273 0.54707 0.60277 ++ {0.0} {i-1.c} {854.N} 122.98033 0.42043 0.49251 ++ {0.0} {i.n} 0.0 0.7144 1 {} 0 114 {898.H} 8.38812 0.02313 0.02921 ++ {0.0} {i.hn} {897.C} 174.76601 0.53867 0.69376 ++ {0.0} {i-1,i.c} {898.N} 123.01269 0.69505 0.95598 ++ {0.0} {i.n} 0.0 0.9476 1 {} 0 115 {898.H} 8.39312 0.02313 0.02921 ++ {0.0} {i.hn} {898.c} 176.90829 0.53867 0.69376 ++ {0.0} {i-1,i.c} {898.N} 123.01269 0.69505 0.95598 ++ {0.0} {i.n} 0.0 0.9476 1 {} 0 116 {815.H} 8.78950 0.02313 0.02921 ++ {0.0} {i.hn} {814.C} 177.5013 0.53867 0.69376 ++ {0.0} {i-1,i.c} {815.N} 123.01269 0.69505 0.95598 ++ {0.0} {i.n} 0.0 0.9476 -1 {} 0 117 {815.H} 8.74374 0.03520 0.04812 ++ {0.0} {i.hn} {815.C} 176.47656 0.67687 0.86154 ++ {0.0} {i.c} {815.N} 122.86388 0.45087 0.68608 ++ {0.0} {i.n} 0.0 1.2375 1 {} 0 118 {829.H} 8.78233 0.02313 0.02921 ++ {0.0} {i.hn} {828.c} 180.55933 0.53867 0.69376 ++ {0.0} {i-1.c} {829.N} 123.01269 0.69505 0.95598 ++ {0.0} {i.n} 0.0 0.9476 1 {} 0 119 {830.H} 8.82872 0.03432 0.04337 ++ {0.0} {i.hn} {829.C} 178.70576 0.36717 0.47425 ++ {0.0} {i-1.c} {830.N} 122.50739 0.39535 0.54894 ++ {0.0} {i.n} 0.0 0.9679 1 {} 0 120 {814.H} 8.20524 0.03178 0.03940 ++ {0.0} {i.hn} {813.C} 178.97586 0.65206 0.78296 ++ {0.0} {i-1,i.c} {814.N} 122.56515 0.40564 0.55615 ++ {0.0} {i.n} 0.0 0.9410 1 {} 0 121 {812.H} 8.47041 0.02545 0.03217 ++ {0.0} {i.hn} {811.C} 177.27005 0.67523 0.92837 ++ {0.0} {i-1,i.c} {812.N} 122.52103 0.53117 0.74544 ++ {0.0} {i.n} 0.0 0.9921 1 {} 0 122 {883.H} 7.75682 0.02279 0.03620 ++ {0.0} {i.hn} {882.C} 172.14853 0.50082 0.60384 ++ {0.0} {i-1.c} {883.N} 122.03145 0.43354 0.58141 ++ {0.0} {i.n} 0.0 0.8983 1 {} 0 123 {855.H} 8.48834 0.02340 0.02703 ++ {0.0} {i.hn} {854.C} 173.87167 0.52538 0.59821 ++ {0.0} {i-1.c} {855.N} 121.54669 0.56299 0.65743 ++ {0.0} {i.n} 0.0 0.7112 1 {} 0 124 {799.H} 8.33604 0.03113 0.04348 ++ {0.0} {i.hn} {798.C} 173.75241 0.55242 0.74526 ++ {0.0} {i-1.c} {799.N} 121.54089 0.46066 0.68740 ++ {0.0} {i.n} 0.0 1.1656 1 {} 0 125 {797.H} 6.86428 0.02380 0.03140 ++ {0.0} {i.hn} {796.C} 172.55347 0.46959 0.57417 ++ {0.0} {i-1,i.c} {797.N} 121.54821 0.45460 0.63291 ++ {0.0} {i.n} 0.0 0.9739 1 {} 0 126 {836.H} 7.76136 0.04522 0.05037 ++ {0.0} {i.hn} {835.C} 172.86302 0.70185 0.77505 ++ {0.0} {i-1,i.c} {836.N} 120.92860 0.50459 0.57907 ++ {0.0} {i.n} 0.0 0.6944 1 {} 0 127 {828.H} 8.70099 0.02455 0.02363 ++ {0.0} {i.hn} {827.C} 177.91455 0.34043 0.48633 ++ {0.0} {i-1,i.c} {828.N} 120.97926 0.64926 0.62091 ++ {0.0} {i.n} 0.0 0.5671 1 {} 0 128 {803.H} 8.83538 0.03149 0.03928 ++ {0.0} {i.hn} {802.C} 173.97649 0.40570 0.46571 ++ {0.0} {i-1,i.c} {803.N} 121.02736 0.57419 0.68947 ++ {0.0} {i.n} 0.0 0.7406 1 {} 0 129 {798.H} 8.89137 0.02213 0.02443 ++ {0.0} {i.hn} {797.C} 176.72215 0.67741 0.72654 ++ {0.0} {i-1.c} {798.N} 120.62131 0.46130 0.52037 ++ {0.0} {i.n} 0.0 0.6788 1 {} 0 130 {803.H} 8.83378 0.04147 0.05513 ++ {0.0} {i.hn} {803.c} 178.04832 0.63174 0.94625 ++ {0.0} {i-1,i.c} {803.N} 120.92213 0.50744 0.81186 ++ {0.0} {i.n} 0.0 1.4795 1 {} 0 131 {823.H} 8.21763 0.02213 0.02443 ++ {0.0} {i.hn} {822.c} 179.53720 0.67741 0.72654 ++ {0.0} {i-1.c} {823.N} 120.62131 0.46130 0.52037 ++ {0.0} {i.n} 0.0 0.6788 1 {} 0 132 {824.H} 8.69440 0.03844 0.06524 ++ {0.0} {i.hn} {823.C} 178.94101 0.58545 1.03253 ++ {0.0} {i-1,i.c} {824.N} 120.03260 0.47395 0.84604 ++ {0.0} {i.n} 0.0 2.7543 1 {} 0 133 {893.H} 7.81292 0.02071 0.02986 ++ {0.0} {i.hn} {892.C} 177.81078 0.61910 0.84208 ++ {0.0} {i-1.c} {893.N} 120.02625 0.57341 0.83026 ++ {0.0} {i.n} 0.0 1.0721 1 {} 0 134 {885.H} 7.59557 0.02598 0.03200 ++ {0.0} {i.hn} {884.C} 178.68320 0.47074 0.54370 ++ {0.0} {i-1.c} {885.N} 119.98384 0.41536 0.53014 ++ {0.0} {i.n} 0.0 0.8179 1 {} 0 135 {845.H} 6.68557 0.02597 0.03229 ++ {0.0} {i.hn} {844.C} 175.18001 0.54685 0.68893 ++ {0.0} {i-1,i.c} {845.N} 120.02022 0.50211 0.66799 ++ {0.0} {i.n} 0.0 0.8839 1 {} 0 136 {826.H} 7.98149 0.04444 0.06614 ++ {0.0} {i.hn} {825.C} 178.59161 0.61501 0.89312 ++ {0.0} {i-1,i.c} {826.N} 120.02340 0.53198 0.86626 ++ {0.0} {i.n} 0.0 1.5927 1 {} 0 137 {886.H} 7.17005 0.04444 0.06614 ++ {0.0} {i.hn} {886.C} 176.89539 0.61501 0.89312 ++ {0.0} {i-1,i.c} {886.N} 120.02340 0.53198 0.86626 ++ {0.0} {i.n} 0.0 1.5927 1 {} 0 138 {886.H} 7.17005 0.04444 0.06614 ++ {0.0} {i.hn} {885.C} 176.25082 0.61501 0.89312 ++ {0.0} {i-1,i.c} {886.N} 120.02340 0.53198 0.86626 ++ {0.0} {i.n} 0.0 1.5927 1 {} 0 139 {856.H} 8.25931 0.03476 0.04057 ++ {0.0} {i.hn} {855.C} 172.36966 0.60712 0.71953 ++ {0.0} {i-1.c} {856.N} 119.50109 0.46971 0.61256 ++ {0.0} {i.n} 0.0 0.8506 1 {} 0 140 {804.H} 8.98430 0.03109 0.04787 ++ {0.0} {i.hn} {804.C} 175.40305 0.66363 0.92491 ++ {0.0} {i.c} {804.N} 119.64939 0.49808 0.81229 ++ {0.0} {i.n} 0.0 1.6034 1 {} 0 141 {804.H} 8.98485 0.02907 0.04096 ++ {0.0} {i.hn} {803.C} 178.00209 0.66536 0.87758 ++ {0.0} {i-1.c} {804.N} 119.54964 0.56496 0.84050 ++ {0.0} {i.n} 0.0 1.1554 1 {} 0 142 {822.H} 8.40357 0.03089 0.05756 ++ {0.0} {i.hn} {822.c} 179.50456 0.59089 1.01108 ++ {0.0} {i-1,i.c} {822.N} 119.54633 0.49270 0.91621 ++ {0.0} {i.n} 0.0 4.2142 1 {} 0 143 {811.H} 8.64981 0.01871 0.02238 ++ {0.0} {i.hn} {810.C} 181.14729 0.55331 0.63738 ++ {0.0} {i-1.c} {811.N} 119.49013 0.41538 0.52516 ++ {0.0} {i.n} 0.0 0.8045 1 {} 0 144 {870.H} 9.04539 0.03554 0.05937 ++ {0.0} {i.hn} {870.C} 177.60310 0.59995 0.87585 ++ {0.0} {i.c} {870.N} 119.11665 0.46141 0.72834 ++ {0.0} {i.n} 0.0 1.4043 1 {} 0 145 {801.H} 9.17470 0.01151 0.01644 ++ {0.0} {i.hn} {800.C} 175.22859 0.27055 0.38649 ++ {0.0} {i-1.c} {801.N} 119.07076 0.41532 0.28385 ++ {0.0} {i.n} 0.0 0.4496 1 {} 0 146 {801.H} 9.17236 0.01473 0.02105 ++ {0.0} {i.hn} {801.C} 172.88683 0.84285 0.80670 ++ {0.0} {i.c} {801.N} 118.97353 0.50123 0.45081 ++ {0.0} {i.n} 0.0 0.5378 1 {} 0 147 {842.H} 9.44538 0.03444 0.04510 ++ {0.0} {i.hn} {841.c} 174.27571 0.56260 0.72419 ++ {0.0} {i-1.c} {842.N} 118.97055 0.42871 0.58170 ++ {0.0} {i.n} 0.0 0.9203 1 {} 0 148 {810.H} 7.60289 0.01985 0.02146 ++ {0.0} {i.hn} {809.C} 177.35861 0.55789 0.59851 ++ {0.0} {i-1.c} {810.N} 119.12148 0.61861 0.68120 ++ {0.0} {i.n} 0.0 0.6585 1 {} 0 149 {810.H} 7.60810 0.03356 0.05119 ++ {0.0} {i.hn} {810.C} 181.14604 0.63828 0.95262 ++ {0.0} {i.c} {810.N} 119.23787 0.47651 0.78253 ++ {0.0} {i.n} 0.0 1.6543 1 {} 0 150 {869.H} 8.90696 0.01993 0.03169 ++ {0.0} {i.hn} {868.C} 173.48010 0.44498 0.63383 ++ {0.0} {i-1.c} {869.N} 118.52947 0.49566 0.69412 ++ {0.0} {i.n} 0.0 0.9871 1 {} 0 151 {869.H} 8.90150 0.03387 0.04657 ++ {0.0} {i.hn} {869.C} 177.29422 0.59175 0.83707 ++ {0.0} {i.c} {869.N} 118.56264 0.50192 0.76279 ++ {0.0} {i.n} 0.0 1.2324 1 {} 0 152 {818.H} 7.82381 0.03387 0.04657 ++ {0.0} {i.hn} {817.c} 177.32814 0.59175 0.83707 ++ {0.0} {i-1.c} {818.N} 118.56264 0.50192 0.76279 ++ {0.0} {i.n} 0.0 1.2324 1 {} 0 153 {892.H} 7.67620 0.02781 0.04316 ++ {0.0} {i.hn} {891.C} 179.18565 0.64972 0.84048 ++ {0.0} {i-1.c} {892.N} 118.01221 0.55540 0.81554 ++ {0.0} {i.n} 0.0 1.1134 1 {} 0 154 {795.H} 7.90071 0.03044 0.05077 ++ {0.0} {i.hn} {794.C} 179.08392 0.62299 1.01423 ++ {0.0} {i-1,i.c} {795.N} 118.02756 0.49418 0.86832 ++ {0.0} {i.n} 0.0 2.4367 1 {} 0 155 {795.H} 7.90071 0.03044 0.05077 ++ {0.0} {i.hn} {795.C} 177.42163 0.62299 1.01423 ++ {0.0} {i-1,i.c} {795.N} 118.02756 0.49418 0.86832 ++ {0.0} {i.n} 0.0 2.4367 1 {} 0 156 {816.H} 8.03288 0.03461 0.05793 ++ {0.0} {i.hn} {816.C} 177.26141 0.63481 1.01227 ++ {0.0} {i-1,i.c} {816.N} 117.94433 0.53663 0.92696 ++ {0.0} {i.n} 0.0 2.1711 1 {} 0 157 {871.H} 8.23223 0.03028 0.03586 ++ {0.0} {i.hn} {870.C} 177.66544 0.69311 0.79760 ++ {0.0} {i-1.c} {871.N} 117.96432 0.34837 0.43588 ++ {0.0} {i.n} 0.0 0.7904 1 {} 0 158 {849.H} 8.83948 0.03313 0.03496 ++ {0.0} {i.hn} {848.C} 175.54289 0.62289 0.68899 ++ {0.0} {i-1.c} {849.N} 117.91295 0.49056 0.53505 ++ {0.0} {i.n} 0.0 0.6509 1 {} 0 159 {862.H} 8.95901 0.02969 0.04356 ++ {0.0} {i.hn} {862.C} 173.56967 0.68999 0.90006 ++ {0.0} {i.c} {862.N} 117.50959 0.52737 0.81029 ++ {0.0} {i.n} 0.0 1.2769 1 {} 0 160 {862.H} 8.95575 0.01539 0.02199 ++ {0.0} {i.hn} {861.C} 176.57353 0.26422 0.37746 ++ {0.0} {i-1.c} {862.N} 117.54090 0.55556 0.43374 ++ {0.0} {i.n} 0.0 0.4854 1 {} 0 161 {867.H} 8.14267 0.04731 0.06401 ++ {0.0} {i.hn} {867.C} 173.62805 0.53787 0.83027 ++ {0.0} {i-1,i.c} {867.N} 117.68781 0.54884 0.83552 ++ {0.0} {i.n} 0.0 1.2391 1 {} 0 162 {867.H} 8.15187 0.03265 0.03988 ++ {0.0} {i.hn} {866.C} 175.17677 0.54271 0.63201 ++ {0.0} {i-1,i.c} {867.N} 117.60586 0.42226 0.55253 ++ {0.0} {i.n} 0.0 0.8560 1 {} 0 163 {813.H} 8.09676 0.02997 0.02482 ++ {0.0} {i.hn} {812.C} 176.15306 0.45210 0.42426 ++ {0.0} {i-1,i.c} {813.N} 117.42500 0.39489 0.35125 ++ {0.0} {i.n} 0.0 0.5330 1 {} 0 164 {873.H} 7.87745 0.02950 0.03914 ++ {0.0} {i.hn} {873.c} 171.79529 0.59849 0.75790 ++ {0.0} {i.c} {873.N} 117.44021 0.46912 0.69124 ++ {0.0} {i.n} 0.0 1.1241 1 {} 0 165 {873.H} 7.88445 0.02026 0.02198 ++ {0.0} {i.hn} {872.C} 173.22850 0.63510 0.67858 ++ {0.0} {i-1.c} {873.N} 117.50165 0.43785 0.49325 ++ {0.0} {i.n} 0.0 0.6776 1 {} 0 166 {888.H} 7.63543 0.03028 0.03710 ++ {0.0} {i.hn} {887.C} 176.94293 0.45001 0.55091 ++ {0.0} {i-1.c} {888.N} 116.97001 0.41294 0.54970 ++ {0.0} {i.n} 0.0 0.8850 1 {} 0 167 {884.H} 8.38280 0.02954 0.03711 ++ {0.0} {i.hn} {883.C} 175.84807 0.50208 0.62447 ++ {0.0} {i-1.c} {884.N} 115.53765 0.45819 0.60048 ++ {0.0} {i.n} 0.0 0.8585 1 {} 0 168 {820.H} 7.43990 0.02219 0.04056 ++ {0.0} {i.hn} {819.C} 174.08284 0.63748 0.91603 ++ {0.0} {i-1.c} {820.N} 115.57903 0.40320 0.62183 ++ {0.0} {i.n} 0.0 1.2930 1 {} 0 169 {872.H} 7.30358 0.02560 0.02969 ++ {0.0} {i.hn} {871.C} 174.45378 0.53354 0.58668 ++ {0.0} {i-1,i.c} {872.N} 115.50595 0.45324 0.53034 ++ {0.0} {i.n} 0.0 0.7132 1 {} 0 170 {796.H} 7.17007 0.04122 0.05952 ++ {0.0} {i.hn} {796.C} 172.49097 0.68011 1.04120 ++ {0.0} {i.c} {796.N} 115.37875 0.49824 0.82776 ++ {0.0} {i.n} 0.0 1.7479 1 {} 0 171 {796.H} 7.16373 0.04122 0.05952 ++ {0.0} {i.hn} {795.C} 177.37608 0.68011 1.04120 ++ {0.0} {i-1.c} {796.N} 115.37875 0.49824 0.82776 ++ {0.0} {i.n} 0.0 1.7479 1 {} 0 172 {834.H} 8.06285 0.02967 0.02897 ++ {0.0} {i.hn} {833.c} 173.27455 0.33748 0.48212 ++ {0.0} {i-1.c} {834.N} 114.94470 0.48401 0.47111 ++ {0.0} {i.n} 0.0 0.5765 1 {} 0 173 {831.H} 8.02441 0.01926 0.02162 ++ {0.0} {i.hn} {830.C} 176.46449 0.52633 0.57284 ++ {0.0} {i-1,i.c} {831.N} 114.59611 0.39950 0.45404 ++ {0.0} {i.n} 0.0 0.6855 1 {} 0 174 {802.H} 7.44596 0.02489 0.03001 ++ {0.0} {i.hn} {801.C} 172.67038 0.55644 0.64492 ++ {0.0} {i-1,i.c} {802.N} 114.48624 0.45974 0.59835 ++ {0.0} {i.n} 0.0 0.8473 1 {} 0 175 {844.H} 7.15298 0.02474 0.02699 ++ {0.0} {i.hn} {843.C} 178.76099 0.56469 0.63450 ++ {0.0} {i-1.c} {844.N} 114.62049 0.43788 0.52066 ++ {0.0} {i.n} 0.0 0.7299 1 {} 0 176 {874.H} 7.10085 0.00361 0.00516 ++ {0.0} {i.hn} {873.c} 171.80145 0.11690 0.16700 ++ {0.0} {i-1.c} {874.N} 114.51730 0.27456 0.39223 ++ {0.0} {i.n} 0.0 0.3516 1 {} 0 177 {794.H} 7.43836 0.01554 0.02220 ++ {0.0} {i.hn} {793.C} 177.53920 0.25669 0.36670 ++ {0.0} {i-1.c} {794.N} 113.47215 0.45640 0.41251 ++ {0.0} {i.n} 0.0 0.5400 1 {} 0 178 {794.H} 7.43079 0.03389 0.04758 ++ {0.0} {i.hn} {794.C} 179.12666 0.60724 0.83809 ++ {0.0} {i.c} {794.N} 113.49098 0.47548 0.75978 ++ {0.0} {i.n} 0.0 1.4721 1 {} 0 179 {819.H} 7.25062 0.01754 0.01933 ++ {0.0} {i.hn} {818.C} 177.77901 0.52943 0.57049 ++ {0.0} {i-1,i.c} {819.N} 113.46204 0.45154 0.50813 ++ {0.0} {i.n} 0.0 0.6767 1 {} 0 180 {847.H} 8.60835 0.02623 0.02848 ++ {0.0} {i.hn} {846.c} 177.36783 0.52864 0.56076 ++ {0.0} {i-1.c} {847.N} 112.54047 0.41765 0.46158 ++ {0.0} {i.n} 0.0 0.6615 1 {} 0 181 {847.H} 8.61621 0.02823 0.04827 ++ {0.0} {i.hn} {847.C} 175.12288 0.59877 0.88295 ++ {0.0} {i.c} {847.N} 112.47824 0.51054 0.82349 ++ {0.0} {i.n} 0.0 1.5293 1 {} 0 182 {833.H} 8.56501 0.01889 0.01974 ++ {0.0} {i.hn} {832.C} 176.91988 0.60699 0.62330 ++ {0.0} {i-1,i.c} {833.N} 112.04253 0.43655 0.46021 ++ {0.0} {i.n} 0.0 0.6258 1 {} 0 183 {808.H} 7.65777 0.03070 0.05235 ++ {0.0} {i.hn} {808.C} 176.99017 0.73312 1.19745 ++ {0.0} {i-1,i.c} {808.N} 111.48149 0.54155 0.98939 ++ {0.0} {i.n} 0.0 3.4209 1 {} 0 184 {894.H} 7.74817 0.02327 0.03324 ++ {0.0} {i.hn} {893.C} 179.64204 0.48707 0.43478 ++ {0.0} {i-1.c} {894.N} 109.87022 0.32946 0.28081 ++ {0.0} {i.n} 0.0 0.5157 1 {} 0 185 {841.H} 7.90530 0.02475 0.05559 ++ {0.0} {i.hn} {840.C} 174.72935 0.59343 0.65911 ++ {0.0} {i-1,i.c} {841.N} 107.88119 0.34049 0.39352 ++ {0.0} {i.n} 0.0 0.7011 1 {} 0 186 {840.H} 8.60897 0.02475 0.02676 ++ {0.0} {i.hn} {839.C} 177.61293 0.59343 0.65911 ++ {0.0} {i-1.c} {840.N} 107.88119 0.34049 0.39352 ++ {0.0} {i.n} 0.0 0.7011 1 {} 0 187 {850.H} 7.49320 0.02497 0.02897 ++ {0.0} {i.hn} {849.C} 174.58826 0.49625 0.61841 ++ {0.0} {i-1,i.c} {850.N} 107.93886 0.46802 0.55365 ++ {0.0} {i.n} 0.0 0.7244 1 {} 0 188 {860.H} 7.75462 0.03832 0.05139 ++ {0.0} {i.hn} {859.C} 173.64857 0.87111 0.99068 ++ {0.0} {i-1,i.c} {860.N} 106.99866 0.63588 0.83897 ++ {0.0} {i.n} 0.0 0.8696 1 {} 0 189 {860.H} 7.75462 0.03832 0.05139 ++ {0.0} {i.hn} {860.C} 173.27541 0.87111 0.99068 ++ {0.0} {i-1,i.c} {860.N} 106.99866 0.63588 0.83897 ++ {0.0} {i.n} 0.0 0.8696 1 {} 0 190 {832.H} 8.38632 0.02686 0.02817 ++ {0.0} {i.hn} {831.C} 174.47350 0.56599 0.59150 ++ {0.0} {i-1,i.c} {832.N} 103.00287 0.45340 0.48274 ++ {0.0} {i.n} 0.0 0.6328 1 {} 0 191 {882.H} 7.38451 0.03236 0.05392 ++ {0.0} {i.hn} {882.C} 172.15193 0.66292 1.04760 ++ {0.0} {i.c} {882.N} 112.60165 0.51125 0.88212 ++ {0.0} {i.n} 0.0 2.6944 0 {} 0 192 {882.H} 7.37110 0.02730 0.02662 ++ {0.0} {i.hn} {881.C} 176.09134 0.52713 0.51318 ++ {0.0} {i.c} {882.N} 112.53286 0.53866 0.52113 ++ {0.0} {i.n} 0.0 0.4586 0 {} 0 193 {865.H} 8.75930 0.06878 0.02247 ++ {0.0} {i.hn} {865.C} 174.37372 0.56516 0.35260 ++ {0.0} {i.c} {865.N} 123.04478 0.40612 0.18848 ++ {0.0} {i.n} 0.0 0.7527 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(N) 1 . 3061 Hz . . . . . . 27477 3 2 . . C 13 C 1 . 3770 Hz . . . . . . 27477 3 3 . . N 15 (H)N 1 . 1950 Hz . . . . . . 27477 3 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Method_ID _Spectral_peak_software.Method_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $NMRView . . 27477 3 stop_ save_ save_chsqc-aromatic _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode chsqc-aromatic _Spectral_peak_list.Entry_ID 27477 _Spectral_peak_list.ID 4 _Spectral_peak_list.Sample_ID 2 _Spectral_peak_list.Sample_label $sample_2 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 4 _Spectral_peak_list.Experiment_name '2D 1H-13C HSQC aromatic' _Spectral_peak_list.Experiment_class . _Spectral_peak_list.Experiment_type . _Spectral_peak_list.Number_of_spectral_dimensions 2 _Spectral_peak_list.Chemical_shift_list . _Spectral_peak_list.Assigned_chem_shift_list_ID . _Spectral_peak_list.Assigned_chem_shift_list_label . _Spectral_peak_list.Details . _Spectral_peak_list.Text_data_format text _Spectral_peak_list.Text_data ; label dataset sw sf H1 C13 Itch-Clobe_chsqc-aro.nv 1868.39929199 4500.0 599.293029785 150.697006226 H1.L H1.P H1.W H1.B H1.E H1.J H1.U C13.L C13.P C13.W C13.B C13.E C13.J C13.U vol int stat comment flag0 0 {796.HD2} 7.58733 0.05299 0.05290 ++ {0.0} {} {796.CD2} 121.66448 0.20350 0.20330 ++ {0.0} {} 0.0 -0.7467 0 {} 0 1 {796.HE1} 7.98105 0.05507 0.10285 ++ {0.0} {} {796.CE1} 138.23007 0.16281 0.25972 ++ {0.0} {} 0.0 2.6604 0 {} 0 2 {801.HD2} 7.14356 0.03683 0.08662 ++ {0.0} {} {801.CD2} 119.55442 0.11747 0.22822 ++ {0.0} {} 0.0 -12.9306 0 {} 0 3 {869.HE1} 8.20607 0.03474 0.07470 ++ {0.0} {} {869.CE1} 137.58638 0.15519 0.29968 ++ {0.0} {} 0.0 20.2029 0 {} 0 4 {869.HD2} 6.75781 0.05192 0.07027 ++ {0.0} {} {869.CD2} 120.33183 0.17035 0.22794 ++ {0.0} {} 0.0 -4.0025 0 {} 0 5 {801.HE1} 8.35207 0.03762 0.06230 ++ {0.0} {} {801.CE1} 136.12167 0.14669 0.22892 ++ {0.0} {} 0.0 5.8016 0 {} 0 6 {799.HE1} 6.77369 0.04466 0.09299 ++ {0.0} {} {799.CE1} 117.96780 0.12753 0.30323 ++ {0.0} {} 0.0 8.7418 0 {} 0 7 {799.HD1} 7.04570 0.04612 0.09578 ++ {0.0} {} {799.CD1} 132.47757 0.18291 0.32716 ++ {0.0} {} 0.0 5.8581 0 {} 0 8 {802.HD1} 6.79914 0.05182 0.10501 ++ {0.0} {} {802.CD1} 132.43069 0.14724 0.28452 ++ {0.0} {} 0.0 6.9526 0 {} 0 9 {802.HE1} 6.90901 0.04608 0.10092 ++ {0.0} {} {802.CE1} 118.24928 0.17870 0.33108 ++ {0.0} {} 0.0 8.3940 0 {} 0 10 {883.HE1} 7.22296 0.03608 0.03591 ++ {0.0} {} {883.CE1} 120.38596 0.22741 0.22664 ++ {0.0} {} 0.0 0.7445 0 {} 0 11 {883.HD1} 6.79824 0.04350 0.04665 ++ {0.0} {} {883.CD1} 132.06363 0.19848 0.21128 ++ {0.0} {} 0.0 0.8289 0 {} 0 12 {880.HD1} 7.23509 0.04700 0.11752 ++ {0.0} {} {880.CD1} 132.31071 0.19954 0.30882 ++ {0.0} {} 0.0 3.0351 0 {} 0 13 {880.HE1} 6.93940 0.05459 0.12570 ++ {0.0} {} {880.CE1} 118.71086 0.20065 0.31760 ++ {0.0} {} 0.0 4.2439 0 {} 0 14 {793.HD1} 6.44061 0.05106 0.13338 ++ {0.0} {} {793.CD1} 124.10303 0.13088 0.24417 ++ {0.0} {} 0.0 -3.1079 0 {} 0 15 {864.HD1} 7.29379 0.04941 0.09085 ++ {0.0} {} {864.CD1} 124.47710 0.16674 0.24230 ++ {0.0} {} 0.0 -3.3513 0 {} 0 16 {813.HD1} 7.28942 0.05177 0.07755 ++ {0.0} {} {813.CD1} 129.23720 0.20787 0.31207 ++ {0.0} {} 0.0 -2.7685 0 {} 0 17 {811.HD1} 7.22939 0.04941 0.09085 ++ {0.0} {} {811.CD1} 124.46284 0.16674 0.24230 ++ {0.0} {} 0.0 -3.3513 0 {} 0 18 {842.HD1} 7.47069 0.05242 0.10754 ++ {0.0} {} {842.CD1} 131.03969 0.18669 0.32543 ++ {0.0} {} 0.0 1.6177 0 {} 0 19 {842.HE1} 6.54607 0.05878 0.10235 ++ {0.0} {} {842.CE1} 130.64552 0.16771 0.22899 ++ {0.0} {} 0.0 1.0969 0 {} 0 20 {842.HZ} 5.52268 0.05678 0.07580 ++ {0.0} {} {842.CZ} 128.55173 0.20277 0.25936 ++ {0.0} {} 0.0 0.6430 0 {} 0 21 {793.HZ2} 6.91270 0.04810 0.11700 ++ {0.0} {} {793.CZ2} 112.10593 0.17182 0.33188 ++ {0.0} {} 0.0 4.2245 0 {} 0 22 {793.HH2} 7.12885 0.05144 0.08748 ++ {0.0} {} {793.CH2} 123.57522 0.17528 0.28709 ++ {0.0} {} 0.0 1.3812 0 {} 0 23 {793.HZ3} 6.78298 0.03842 0.04137 ++ {0.0} {} {793.CZ3} 120.91229 0.27394 0.28311 ++ {0.0} {} 0.0 0.5062 0 {} 0 24 {813.HZ2} 7.30848 0.04939 0.11206 ++ {0.0} {} {813.CZ2} 113.90472 0.16278 0.35414 ++ {0.0} {} 0.0 3.9714 0 {} 0 25 {813.HH2} 5.92582 0.05537 0.10834 ++ {0.0} {} {813.CH2} 124.09155 0.19336 0.37196 ++ {0.0} {} 0.0 1.9022 0 {} 0 26 {813.HZ3} 5.69907 0.04760 0.07528 ++ {0.0} {} {813.CZ3} 121.36954 0.20824 0.28815 ++ {0.0} {} 0.0 0.9535 0 {} 0 27 {813.HE3} 7.06772 0.05033 0.08308 ++ {0.0} {} {813.CE3} 120.20727 0.18690 0.24458 ++ {0.0} {} 0.0 1.1272 0 {} 0 28 {864.HE3} 7.64500 0.05198 0.11396 ++ {0.0} {} {864.CE3} 120.92659 0.18330 0.34141 ++ {0.0} {} 0.0 2.4540 0 {} 0 29 {864.HZ2} 7.56268 0.04590 0.10767 ++ {0.0} {} {864.CZ2} 114.99886 0.28256 0.49887 ++ {0.0} {} 0.0 4.3063 0 {} 0 30 {864.HZ3} 7.06481 0.04411 0.04615 ++ {0.0} {} {864.CZ3} 122.78273 0.24022 0.24852 ++ {0.0} {} 0.0 0.5040 0 {} 0 31 {864.HH2} 7.26768 0.05571 0.11433 ++ {0.0} {} {864.CH2} 125.51831 0.24832 0.37879 ++ {0.0} {} 0.0 1.9430 0 {} 0 32 {811.HZ2} 7.55950 0.04590 0.10767 ++ {0.0} {} {811.CZ2} 114.79887 0.28256 0.49887 ++ {0.0} {} 0.0 4.3063 0 {} 0 33 {811.HH2} 6.99914 0.04679 0.09475 ++ {0.0} {} {811.CH2} 124.12825 0.19206 0.32639 ++ {0.0} {} 0.0 2.2077 0 {} 0 34 {811.HZ3} 7.02927 0.04208 0.09072 ++ {0.0} {} {811.CZ3} 121.92661 0.19448 0.32149 ++ {0.0} {} 0.0 1.5724 0 {} 0 35 {812.HZ} 6.59680 0.04815 0.07519 ++ {0.0} {} {812.CZ} 127.79617 0.21589 0.29054 ++ {0.0} {} 0.0 0.7203 0 {} 0 36 {815.HE1} 6.80427 0.04821 0.04440 ++ {0.0} {} {815.CD1} 131.56514 0.24125 0.22552 ++ {0.0} {} 0.0 1.3472 0 {} 0 37 {815.HE1} 7.03189 0.03162 0.04791 ++ {0.0} {} {815.CE1} 131.14157 0.14058 0.19491 ++ {0.0} {} 0.0 3.9160 0 {} 0 38 {854.HE1} 7.06190 0.03162 0.04985 ++ {0.0} {} {854.CE1} 131.39629 0.14058 0.20137 ++ {0.0} {} 0.0 3.9160 0 {} 0 39 {854.HD1} 7.38884 0.04110 0.05823 ++ {0.0} {} {854.CD1} 132.34465 0.26372 0.36335 ++ {0.0} {} 0.0 2.6316 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(N) 1 . 3845 Hz . . . . . . 27477 4 2 . . C 13 C 1 . 4500 Hz . . . . . . 27477 4 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Method_ID _Spectral_peak_software.Method_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $NMRView . . 27477 4 stop_ save_ save_chsqc-aliphatic _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode chsqc-aliphatic _Spectral_peak_list.Entry_ID 27477 _Spectral_peak_list.ID 5 _Spectral_peak_list.Sample_ID 2 _Spectral_peak_list.Sample_label $sample_2 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 3 _Spectral_peak_list.Experiment_name '2D 1H-13C HSQC aliphatic' _Spectral_peak_list.Experiment_class . _Spectral_peak_list.Experiment_type . _Spectral_peak_list.Number_of_spectral_dimensions 2 _Spectral_peak_list.Chemical_shift_list . _Spectral_peak_list.Assigned_chem_shift_list_ID . _Spectral_peak_list.Assigned_chem_shift_list_label . _Spectral_peak_list.Details . _Spectral_peak_list.Text_data_format text _Spectral_peak_list.Text_data ; label dataset sw sf H1 C13 Itch-Clobe_chsqc-ali.nv 3845.90209961 12000.0 599.293029785 150.697006226 H1.L H1.P H1.W H1.B H1.E H1.J H1.U C13.L C13.P C13.W C13.B C13.E C13.J C13.U vol int stat comment flag0 0 {797.HB1} 1.64735 0.03084 0.05514 ++ {0.0} {} {797.CB} 20.72516 0.21657 0.42463 ++ {0.0} {} 0.0 39.3130 0 {} 0 1 {803.HB1} 1.48037 0.02624 0.04844 ++ {0.0} {} {803.CB} 22.05559 0.22542 0.43031 ++ {0.0} {} 0.0 56.6949 0 {} 0 2 {893.HB1} 1.14381 0.03546 0.05506 ++ {0.0} {} {893.CB} 18.19923 0.32105 0.46302 ++ {0.0} {} 0.0 38.8053 0 {} 0 3 {843.HB1} 0.76421 0.02801 0.05194 ++ {0.0} {} {843.CB} 18.07081 0.24666 0.43108 ++ {0.0} {} 0.0 39.7495 0 {} 0 4 {897.HG21} 1.29160 0.02977 0.05133 ++ {0.0} {} {897.CG2} 21.63648 0.21727 0.40885 ++ {0.0} {} 0.0 100.0870 0 {} 0 5 {805.HG21} 1.14083 0.03228 0.04942 ++ {0.0} {} {805.CG2} 21.76488 0.35929 0.50003 ++ {0.0} {} 0.0 47.7858 0 {} 0 6 {834.HG21} 1.14183 0.02882 0.04958 ++ {0.0} {} {834.CG2} 20.02125 0.23732 0.44889 ++ {0.0} {} 0.0 75.4276 0 {} 0 7 {832.HG21} 1.37409 0.02990 0.04052 ++ {0.0} {} {832.CG2} 21.15061 0.26456 0.36376 ++ {0.0} {} 0.0 30.7645 0 {} 0 8 {870.HG21} 1.10830 0.03228 0.03855 ++ {0.0} {} {870.CG2} 21.69488 0.35929 0.41074 ++ {0.0} {} 0.0 47.7858 0 {} 0 9 {871.HB2} 2.62553 0.04370 0.09777 ++ {0.0} {} {871.CB} 26.89183 0.25165 0.48277 ++ {0.0} {} 0.0 7.2459 0 {} 0 10 {} 3.90319 0.04398 0.08075 ++ {0.0} {} {} 58.31954 0.26985 0.77674 ++ {0.0} {} 0.0 2.9540 0 {} 0 11 {} 3.90319 0.04398 0.08075 ++ {0.0} {} {} 58.31954 0.26985 0.77674 ++ {0.0} {} 0.0 2.9540 0 {} 0 12 {788.HG21} 1.03410 0.02191 0.04421 ++ {0.0} {} {788.CG2} 18.69260 0.24927 0.46060 ++ {0.0} {} 0.0 62.5964 0 {} 0 13 {788.HD11} 0.79813 0.02957 0.04953 ++ {0.0} {} {788.CD1} 13.67490 0.23655 0.45260 ++ {0.0} {} 0.0 70.6872 0 {} 0 14 {798.HG21} 0.84947 0.02949 0.04871 ++ {0.0} {} {798.CG2} 17.69087 0.21288 0.42889 ++ {0.0} {} 0.0 98.2296 0 {} 0 15 {798.HD11} 0.84211 0.02596 0.04986 ++ {0.0} {} {798.CD1} 12.91588 0.25646 0.48042 ++ {0.0} {} 0.0 92.3659 0 {} 0 16 {809.HG21} 0.74433 0.02788 0.04273 ++ {0.0} {} {809.CG2} 19.31073 0.19940 0.28522 ++ {0.0} {} 0.0 33.5258 0 {} 0 17 {809.HD11} -0.01844 0.03737 0.03745 ++ {0.0} {} {809.CD1} 8.47677 0.17278 0.17330 ++ {0.0} {} 0.0 19.1546 0 {} 0 18 {819.HG21} 0.37458 0.02515 0.04026 ++ {0.0} {} {819.CG2} 17.07560 0.19783 0.29755 ++ {0.0} {} 0.0 38.5107 0 {} 0 19 {819.HD11} 0.21454 0.03121 0.04187 ++ {0.0} {} {819.CD1} 12.78326 0.22025 0.29726 ++ {0.0} {} 0.0 29.3650 0 {} 0 20 {856.HD11} 0.07070 0.03563 0.04679 ++ {0.0} {} {856.CD1} 12.97928 0.17879 0.23854 ++ {0.0} {} 0.0 28.6816 0 {} 0 21 {856.HG21} 0.73724 0.02537 0.03202 ++ {0.0} {} {856.CG2} 19.90214 0.27398 0.32970 ++ {0.0} {} 0.0 23.9714 0 {} 0 22 {894.HG21} 0.79351 0.02833 0.04570 ++ {0.0} {} {894.CG2} 16.92176 0.22066 0.33819 ++ {0.0} {} 0.0 40.8615 0 {} 0 23 {894.HD11} 0.98339 0.03543 0.04985 ++ {0.0} {} {894.CD1} 14.52415 0.17900 0.26461 ++ {0.0} {} 0.0 36.6045 0 {} 0 24 {897.HG21} 1.30500 0.02143 0.04162 ++ {0.0} {} {897.CG2} 21.70060 0.21727 0.36647 ++ {0.0} {} 0.0 100.0870 0 {} 0 25 {816.HG11} -0.06055 0.03033 0.04896 ++ {0.0} {} {816.CG1} 23.02285 0.25030 0.44399 ++ {0.0} {} 0.0 48.9723 0 {} 0 26 {816.HG12} 0.63905 0.02447 0.04941 ++ {0.0} {} {816.CG2} 23.73035 0.18731 0.30664 ++ {0.0} {} 0.0 42.0943 0 {} 0 27 {831.HG11} 0.67228 0.02615 0.04676 ++ {0.0} {} {831.CG1} 22.31026 0.18551 0.29724 ++ {0.0} {} 0.0 38.4142 0 {} 0 28 {831.HG21} 1.46211 0.03446 0.04961 ++ {0.0} {} {831.CG2} 24.95169 0.22085 0.33727 ++ {0.0} {} 0.0 32.3054 0 {} 0 29 {839.HG21} 1.02983 0.02813 0.05567 ++ {0.0} {} {839.CG2} 21.49241 0.23027 0.52762 ++ {0.0} {} 0.0 202.1330 0 {} 0 30 {839.HG11} 0.95807 0.02321 0.05769 ++ {0.0} {} {839.CG1} 20.82369 0.22317 0.51897 ++ {0.0} {} 0.0 191.0100 0 {} 0 31 {859.HG21} 0.77638 0.02779 0.02856 ++ {0.0} {} {859.CG2} 20.71565 0.30320 0.31017 ++ {0.0} {} 0.0 15.6369 0 {} 0 32 {891.HG} 0.91306 0.03345 0.04209 ++ {0.0} {} {891.CG} 25.80539 0.24153 0.32019 ++ {0.0} {} 0.0 44.2476 0 {} 0 33 {891.HD11} 0.99613 0.03245 0.03884 ++ {0.0} {} {891.CD1} 22.73370 0.38190 0.45201 ++ {0.0} {} 0.0 43.3068 0 {} 0 34 {790.HD11} 0.98336 0.03120 0.04581 ++ {0.0} {} {790.CD1} 23.64128 0.35506 0.50019 ++ {0.0} {} 0.0 80.4076 0 {} 0 35 {790.HD21} 0.95603 0.02139 0.04605 ++ {0.0} {} {790.CD2} 24.38160 0.20234 0.37224 ++ {0.0} {} 0.0 118.1800 0 {} 0 36 {846.HE1} 2.02970 0.01732 0.04121 ++ {0.0} {} {846.CE} 16.79366 0.19328 0.54727 ++ {0.0} {} 0.0 -204.4790 0 {} 0 37 {810.HE1} 2.01146 0.01732 0.04121 ++ {0.0} {} {810.CE} 16.42249 0.19328 0.54727 ++ {0.0} {} 0.0 -204.4790 0 {} 0 38 {785.HE1} 2.11440 0.01982 0.04636 ++ {0.0} {} {785.CE} 17.08008 0.24541 0.55382 ++ {0.0} {} 0.0 -522.3780 0 {} 0 39 {825.HE1} 2.10983 0.01982 0.04636 ++ {0.0} {} {825.CE} 17.25683 0.24541 0.55382 ++ {0.0} {} 0.0 -522.3780 0 {} 0 40 {837.HD11} 0.04018 0.03216 0.06255 ++ {0.0} {} {837.CD1} 23.39497 0.18037 0.33727 ++ {0.0} {} 0.0 60.1236 0 {} 0 41 {837.CD2} 0.32396 0.03506 0.06479 ++ {0.0} {} {837.HD21} 25.68690 0.22681 0.48363 ++ {0.0} {} 0.0 47.3791 0 {} 0 42 {828.HD21} 0.74920 0.02657 0.04996 ++ {0.0} {} {828.CD2} 24.27414 0.35810 0.53110 ++ {0.0} {} 0.0 36.0124 0 {} 0 43 {828.HD11} 0.54282 0.03535 0.05952 ++ {0.0} {} {828.CD1} 25.59363 0.21764 0.39946 ++ {0.0} {} 0.0 26.8877 0 {} 0 44 {845.HD11} 1.07662 0.02769 0.04239 ++ {0.0} {} {845.CD1} 25.18075 0.25545 0.41228 ++ {0.0} {} 0.0 85.0256 0 {} 0 45 {845.HD21} 1.00250 0.02769 0.04239 ++ {0.0} {} {845.CD2} 25.11716 0.25545 0.41228 ++ {0.0} {} 0.0 85.0256 0 {} 0 46 {875.HD11} 1.11111 0.03039 0.04787 ++ {0.0} {} {875.CD1} 23.48293 0.35580 0.50102 ++ {0.0} {} 0.0 25.5270 0 {} 0 47 {875.HG} 0.89098 0.02877 0.06527 ++ {0.0} {} {875.CG} 27.75128 0.20908 0.40159 ++ {0.0} {} 0.0 19.2372 0 {} 0 48 {859.HG11} 0.86066 0.02942 0.04952 ++ {0.0} {} {859.CG1} 21.08926 0.19429 0.35289 ++ {0.0} {} 0.0 107.4310 0 {} 0 49 {861.HG2} 1.13879 0.02522 0.04896 ++ {0.0} {} {861.CG} 24.79656 0.20216 0.18332 ++ {0.0} {} 0.0 -7.1552 0 {} 0 50 {858.HG2} 0.83422 0.02903 0.05380 ++ {0.0} {} {858.CG} 24.04692 0.18323 0.34375 ++ {0.0} {} 0.0 74.8521 0 {} 0 51 {} 0.74612 0.03379 0.06695 ++ {0.0} {} {} 25.78984 0.25175 0.52041 ++ {0.0} {} 0.0 56.5291 0 {} 0 52 {827.CD1} 1.35159 0.02588 0.04863 ++ {0.0} {} {827.HD11} 23.82142 0.24487 0.46872 ++ {0.0} {} 0.0 44.5961 0 {} 0 53 {877.HG} 1.13293 0.03669 0.04371 ++ {0.0} {} {877.CG} 24.27343 0.34774 0.40636 ++ {0.0} {} 0.0 13.3344 0 {} 0 54 {877.HD11} 0.65573 0.04443 0.04490 ++ {0.0} {} {877.CD1} 26.09414 0.30116 0.30583 ++ {0.0} {} 0.0 9.9315 0 {} 0 55 {886.HD11} 0.56113 0.03535 0.05952 ++ {0.0} {} {886.CD1} 25.82910 0.21764 0.39946 ++ {0.0} {} 0.0 26.8877 0 {} 0 56 {827.HD21} 1.20329 0.03113 0.04730 ++ {0.0} {} {827.CD2} 27.69307 0.26022 0.42385 ++ {0.0} {} 0.0 36.3609 0 {} 0 57 {865.HG} 1.04270 0.02949 0.06295 ++ {0.0} {} {865.CG} 25.51691 0.25545 0.48986 ++ {0.0} {} 0.0 85.0256 0 {} 0 58 {} 0.98575 0.02640 0.05056 ++ {0.0} {} {} 25.31029 0.25203 0.53773 ++ {0.0} {} 0.0 126.9975 0 {} 0 59 {886.HG} 1.47281 0.03536 0.06710 ++ {0.0} {} {886.CG} 29.98240 0.21444 0.41588 ++ {0.0} {} 0.0 21.2955 0 {} 0 60 {837.HG} 1.16838 0.04156 0.04173 ++ {0.0} {} {837.CG} 26.46495 0.23647 0.23789 ++ {0.0} {} 0.0 4.0289 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(N) 1 . 3845 Hz . . . . . . 27477 5 2 . . C 13 C 1 . 12000 Hz . . . . . . 27477 5 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Method_ID _Spectral_peak_software.Method_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $NMRView . . 27477 5 stop_ save_ save_hnca _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode hnca _Spectral_peak_list.Entry_ID 27477 _Spectral_peak_list.ID 6 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 9 _Spectral_peak_list.Experiment_name '3D HNCA' _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 . _Spectral_peak_list.Assigned_chem_shift_list_label . _Spectral_peak_list.Details . _Spectral_peak_list.Text_data_format text _Spectral_peak_list.Text_data ; label dataset sw sf HN C13 N15 Itch-Clobe_hnca.nv 3061.7199707 4500.0 1949.98303223 599.293029785 150.699996948 60.733001709 HN.L HN.P HN.W HN.B HN.E HN.J HN.U C13.L C13.P C13.W C13.B C13.E C13.J C13.U N15.L N15.P N15.W N15.B N15.E N15.J N15.U vol int stat comment flag0 0 {857.H} 9.42936 0.05575 0.07965 ++ {0.0} {i.hn} {857.ca} 53.20325 0.12248 0.17496 ++ {0.0} {i-1,i.ca} {857.N} 128.79826 2.04331 2.90590 ++ {0.0} {i.n} 0.0 1.2766 1 {} 0 1 {876.H} 9.35497 0.04230 0.12516 ++ {0.0} {i.hn} {876.ca} 53.02972 0.57678 0.88147 ++ {0.0} {i.ca} {876.N} 129.61960 1.61043 2.68021 ++ {0.0} {i.n} 0.0 2.1974 1 {} 0 2 {789.H} 9.21673 0.03556 0.04941 ++ {0.0} {i.hn} {788.ca} 61.79315 0.41011 0.53076 ++ {0.0} {i-1.ca} {789.N} 129.40025 1.36759 1.76241 ++ {0.0} {i.n} 0.0 1.0371 1 {} 0 3 {789.H} 9.21379 0.05712 0.10167 ++ {0.0} {i.hn} {789.ca} 53.34305 0.54112 0.84056 ++ {0.0} {i.ca} {789.N} 129.36110 1.66185 2.56787 ++ {0.0} {i.n} 0.0 1.6220 1 {} 0 4 {875.H} 9.12009 0.04508 0.05087 ++ {0.0} {i.hn} {874.CA} 54.19526 0.50354 0.57561 ++ {0.0} {i-1.ca} {875.N} 129.41689 1.59482 1.89092 ++ {0.0} {i.n} 0.0 0.9059 1 {} 0 5 {875.H} 9.12045 0.04012 0.08253 ++ {0.0} {i.hn} {875.ca} 53.06908 0.60535 0.83447 ++ {0.0} {i.ca} {875.N} 129.41013 1.59432 2.41607 ++ {0.0} {i.n} 0.0 1.5224 1 {} 0 6 {857.H} 9.42936 0.05575 0.07965 ++ {0.0} {i.hn} {857.ca} 53.20325 0.12248 0.17496 ++ {0.0} {i-1,i.ca} {857.N} 128.79826 2.04331 2.90590 ++ {0.0} {i.n} 0.0 1.2766 1 {} 0 7 {857.H} 9.43502 0.02288 0.03269 ++ {0.0} {i.hn} {856.CA} 60.26435 0.24298 0.34712 ++ {0.0} {i-1.ca} {857.N} 128.05850 1.39065 0.87048 ++ {0.0} {i.n} 0.0 0.5369 1 {} 0 8 {877.H} 9.01709 0.03057 0.03813 ++ {0.0} {i.hn} {} 52.95734 0.36493 0.54664 ++ {0.0} {i-1.ca} {877.N} 127.67782 1.33171 1.75498 ++ {0.0} {i.n} 0.0 1.0814 1 {} 0 9 {877.H} 9.01458 0.03092 0.03612 ++ {0.0} {i.hn} {877.CA} 50.55856 0.30836 0.37247 ++ {0.0} {i.ca} {877.N} 127.54781 1.45662 1.76067 ++ {0.0} {i.n} 0.0 0.9323 1 {} 0 10 {790.H} 8.76629 0.03918 0.06276 ++ {0.0} {i.hn} {} 58.10940 0.51596 0.74717 ++ {0.0} {i.ca} {790.N} 126.37727 1.50738 2.50737 ++ {0.0} {i.n} 0.0 2.1916 1 {} 0 11 {853.H} 8.52220 0.03033 0.06970 ++ {0.0} {i.hn} {853.CA} 58.14550 0.54369 0.84410 ++ {0.0} {i.ca} {853.N} 126.57630 1.55620 2.64280 ++ {0.0} {i.n} 0.0 2.4447 1 {} 0 12 {853.H} 8.51947 0.04801 0.05563 ++ {0.0} {i.hn} {852.CA} 55.63520 0.50764 0.58055 ++ {0.0} {i-1.ca} {853.N} 126.67924 1.83441 2.23348 ++ {0.0} {i.n} 0.0 0.9428 1 {} 0 13 {903.H} 8.12970 0.03432 0.08143 ++ {0.0} {i.hn} {903.CA} 58.19664 0.48499 1.09284 ++ {0.0} {i.ca} {903.N} 127.65495 1.54374 3.02113 ++ {0.0} {i.n} 0.0 17.1641 1 {} 0 14 {903.H} 8.13032 0.03419 0.06825 ++ {0.0} {i.hn} {902.ca} 55.74076 0.50424 1.00302 ++ {0.0} {i-1.ca} {903.N} 127.64417 1.56762 2.97285 ++ {0.0} {i.n} 0.0 7.1211 1 {} 0 15 {858.H} 7.21000 0.04322 0.05700 ++ {0.0} {i.hn} {} 57.16083 0.56429 0.71674 ++ {0.0} {i.ca} {858.N} 126.50883 1.29996 1.81598 ++ {0.0} {i.n} 0.0 0.9786 1 {} 0 16 {858.H} 7.20716 0.05053 0.05202 ++ {0.0} {i.hn} {} 53.09293 0.47177 0.48661 ++ {0.0} {i-1.ca} {858.N} 126.45102 1.48587 1.59126 ++ {0.0} {i.n} 0.0 0.6352 1 {} 0 17 {837.H} 8.28889 0.04185 0.08112 ++ {0.0} {i.hn} {837.CA} 51.82090 0.61333 1.04794 ++ {0.0} {i.ca} {837.N} 125.37274 1.65419 3.03013 ++ {0.0} {i.n} 0.0 3.5085 1 {} 0 18 {837.H} 8.28808 0.03828 0.06731 ++ {0.0} {i.hn} {836.ca} 55.11661 0.43341 0.69433 ++ {0.0} {i-1.ca} {837.N} 125.07393 1.60540 2.66890 ++ {0.0} {i.n} 0.0 1.7484 1 {} 0 19 {790.H} 8.75719 0.02037 0.04414 ++ {0.0} {i.hn} {789.CA} 53.34208 0.35617 0.55998 ++ {0.0} {i-1.ca} {790.N} 126.39922 1.29019 2.14183 ++ {0.0} {i.n} 0.0 1.7362 1 {} 0 20 {807.H} 9.10322 0.03404 0.05710 ++ {0.0} {i.hn} {807.ca} 59.42947 0.59166 0.81574 ++ {0.0} {i.ca} {807.N} 126.26844 1.56607 2.42340 ++ {0.0} {i.n} 0.0 1.3041 1 {} 0 21 {807.H} 9.09878 0.04153 0.05624 ++ {0.0} {i.hn} {} 60.38672 0.50660 0.70927 ++ {0.0} {i-1.ca} {807.N} 126.24753 1.72812 2.43371 ++ {0.0} {i.n} 0.0 0.9974 1 {} 0 22 {852.H} 8.43352 0.03677 0.06098 ++ {0.0} {i.hn} {} 64.65097 0.49068 0.66032 ++ {0.0} {i-1.ca} {852.N} 124.97887 1.46640 2.11012 ++ {0.0} {i.n} 0.0 1.0519 1 {} 0 23 {786.H} 8.42398 0.03553 0.16960 ++ {0.0} {i.hn} {786.ca} 55.67399 0.50146 1.42502 ++ {0.0} {i-1,i.ca} {786.N} 122.42765 1.69036 2.41480 ++ {0.0} {i.n} 0.0 12.2125 1 {} 0 24 {859.H} 6.53613 0.03543 0.04210 ++ {0.0} {i.hn} {859.ca} 60.11056 0.29938 0.37948 ++ {0.0} {i-1,i.ca} {859.N} 124.83772 1.38486 1.77747 ++ {0.0} {i.n} 0.0 0.8237 1 {} 0 25 {843.H} 9.35995 0.03817 0.07326 ++ {0.0} {i.hn} {843.CA} 55.24383 0.53820 0.98829 ++ {0.0} {i.ca} {843.N} 123.57353 1.61150 2.85267 ++ {0.0} {i.n} 0.0 2.5681 1 {} 0 26 {843.H} 9.36708 0.03324 0.03684 ++ {0.0} {i.hn} {842.ca} 63.22199 0.47536 0.50444 ++ {0.0} {i-1.ca} {843.N} 124.23390 1.50049 1.76199 ++ {0.0} {i.n} 0.0 0.7147 1 {} 0 27 {846.H} 9.03560 0.02980 0.04370 ++ {0.0} {i.hn} {} 56.70834 0.50232 0.62506 ++ {0.0} {i-1.ca} {846.N} 123.29575 1.57054 2.09814 ++ {0.0} {i.n} 0.0 0.8887 1 {} 0 28 {846.H} 9.03277 0.03734 0.10841 ++ {0.0} {i.hn} {846.ca} 53.90749 0.54295 0.84295 ++ {0.0} {i.ca} {846.N} 123.29913 1.43120 2.42495 ++ {0.0} {i.n} 0.0 1.9309 1 {} 0 29 {898.H} 8.39302 0.03679 0.10323 ++ {0.0} {i.hn} {898.CA} 57.11628 0.48686 0.89712 ++ {0.0} {i.ca} {898.N} 123.04630 1.58713 3.09379 ++ {0.0} {i.n} 0.0 11.6404 1 {} 0 30 {788.H} 8.40219 0.03578 0.09650 ++ {0.0} {i.hn} {788.ca} 61.75082 0.58795 0.99147 ++ {0.0} {i.ca} {788.N} 124.55886 1.43337 2.68503 ++ {0.0} {i.n} 0.0 4.6552 1 {} 0 31 {880.H} 8.29900 0.04526 0.10241 ++ {0.0} {i.hn} {880.ca} 59.40009 0.44139 0.89450 ++ {0.0} {i.ca} {880.N} 123.71336 1.87682 4.81612 ++ {0.0} {i.n} 0.0 2.1752 1 {} 0 32 {854.H} 9.40584 0.04469 0.09240 ++ {0.0} {i.hn} {854.CA} 58.83651 0.59063 0.91629 ++ {0.0} {i.ca} {854.N} 123.00785 1.59580 2.64347 ++ {0.0} {i.n} 0.0 1.7182 1 {} 0 33 {854.H} 9.40413 0.04145 0.06452 ++ {0.0} {i.hn} {853.CA} 58.16979 0.36743 0.52489 ++ {0.0} {i-1.ca} {854.N} 122.93596 1.40805 1.91124 ++ {0.0} {i.n} 0.0 0.9184 1 {} 0 34 {800.H} 9.12183 0.03793 0.06738 ++ {0.0} {i.hn} {799.ca} 55.87968 0.61238 0.87482 ++ {0.0} {i-1.ca} {800.N} 122.97072 1.45621 2.42156 ++ {0.0} {i.n} 0.0 1.7508 1 {} 0 35 {800.H} 9.12372 0.03831 0.07324 ++ {0.0} {i.hn} {800.CA} 55.10817 0.45754 0.87105 ++ {0.0} {i.ca} {800.N} 122.98741 1.42942 2.47830 ++ {0.0} {i.n} 0.0 2.2168 1 {} 0 36 {829.H} 8.77977 0.05430 0.06074 ++ {0.0} {i.hn} {} 57.22058 0.53351 0.57791 ++ {0.0} {i.ca} {829.N} 123.04730 1.40145 1.58632 ++ {0.0} {i.n} 0.0 0.6798 1 {} 0 37 {839.H} 8.68736 0.03821 0.08002 ++ {0.0} {i.hn} {} 62.03842 0.39323 0.84316 ++ {0.0} {i-1.ca} {839.N} 123.05798 1.48766 2.70885 ++ {0.0} {i.n} 0.0 3.2948 1 {} 0 38 {839.H} 8.68723 0.03850 0.07794 ++ {0.0} {i.hn} {839.ca} 65.61958 0.57865 1.03704 ++ {0.0} {i.ca} {839.N} 123.03065 1.61641 3.00641 ++ {0.0} {i.n} 0.0 4.2133 1 {} 0 39 {812.H} 8.46847 0.04265 0.06717 ++ {0.0} {i.hn} {812.ca} 63.07681 0.60829 0.89816 ++ {0.0} {i.ca} {812.N} 122.74174 1.61817 2.77049 ++ {0.0} {i.n} 0.0 2.0500 1 {} 0 40 {898.H} 8.39135 0.03791 0.06772 ++ {0.0} {i.hn} {897.ca} 62.61777 0.60977 1.02669 ++ {0.0} {i-1.ca} {898.N} 123.02126 1.56143 2.84398 ++ {0.0} {i.n} 0.0 3.3042 1 {} 0 41 {814.H} 8.20244 0.03327 0.07992 ++ {0.0} {i.hn} {} 59.53424 0.60401 1.06085 ++ {0.0} {i.ca} {814.N} 122.76530 1.63246 3.01412 ++ {0.0} {i.n} 0.0 3.8414 1 {} 0 42 {792.H} 7.86673 0.04037 0.05386 ++ {0.0} {i.hn} {} 56.48771 0.63033 0.79481 ++ {0.0} {i-1.ca} {792.N} 121.68182 1.60074 2.07838 ++ {0.0} {i.n} 0.0 0.8411 1 {} 0 43 {836.H} 7.75358 0.04303 0.06945 ++ {0.0} {i.hn} {} 61.74705 0.35473 0.56733 ++ {0.0} {i-1,i.ca} {836.N} 121.53342 1.52491 2.56858 ++ {0.0} {i.n} 0.0 1.8700 1 {} 0 44 {836.H} 7.75688 0.03284 0.05562 ++ {0.0} {i.hn} {} 56.22506 0.53568 0.81843 ++ {0.0} {i-1,i.ca} {836.N} 121.45512 1.71107 2.78521 ++ {0.0} {i.n} 0.0 1.5855 1 {} 0 45 {797.H} 6.85851 0.03314 0.09438 ++ {0.0} {i.hn} {797.ca} 51.18731 0.49909 1.14435 ++ {0.0} {i.ca} {797.N} 121.45088 1.58271 3.04881 ++ {0.0} {i.n} 0.0 8.0094 1 {} 0 46 {830.H} 8.82469 0.04296 0.10241 ++ {0.0} {i.hn} {830.CA} 60.43646 0.53018 0.85350 ++ {0.0} {i.ca} {830.N} 122.83011 1.55717 2.72352 ++ {0.0} {i.n} 0.0 2.3514 1 {} 0 47 {815.H} 8.74204 0.04580 0.09504 ++ {0.0} {i.hn} {815.ca} 60.62081 0.54456 0.99292 ++ {0.0} {i.ca} {815.N} 122.99012 1.54865 2.75114 ++ {0.0} {i.n} 0.0 2.6403 1 {} 0 48 {829.H} 8.78656 0.05235 0.12516 ++ {0.0} {i.hn} {} 59.01718 0.57729 1.10053 ++ {0.0} {i-1.ca} {829.N} 123.02251 1.63358 3.07301 ++ {0.0} {i.n} 0.0 4.9658 1 {} 0 49 {828.H} 8.69656 0.04352 0.09180 ++ {0.0} {i.hn} {828.ca} 58.92324 0.69332 1.24980 ++ {0.0} {i.ca} {828.N} 121.46967 2.27897 5.56414 ++ {0.0} {i.n} 0.0 3.2189 1 {} 0 50 {812.H} 8.47289 0.04687 0.05772 ++ {0.0} {i.hn} {811.ca} 57.75110 0.40470 0.48829 ++ {0.0} {i-1.ca} {812.N} 122.79440 1.42500 2.00168 ++ {0.0} {i.n} 0.0 0.9914 1 {} 0 51 {797.H} 6.85899 0.03230 0.05164 ++ {0.0} {i.hn} {796.ca} 56.09040 0.62486 0.94464 ++ {0.0} {i-1.ca} {797.N} 121.41978 1.58112 2.54692 ++ {0.0} {i.n} 0.0 1.5165 1 {} 0 52 {836.H} 7.75192 0.04512 0.10724 ++ {0.0} {i.hn} {836.ca} 55.08960 0.53482 1.10205 ++ {0.0} {i-1,i.ca} {836.N} 121.15023 1.60160 3.05890 ++ {0.0} {i.n} 0.0 6.5502 1 {} 0 53 {895.H} 7.68837 0.03381 0.08778 ++ {0.0} {i.hn} {895.CA} 57.73694 0.35702 0.80341 ++ {0.0} {i.ca} {895.N} 121.25123 1.45867 2.70182 ++ {0.0} {i.n} 0.0 3.9942 1 {} 0 54 {803.H} 8.83338 0.04042 0.08280 ++ {0.0} {i.hn} {803.CA} 50.20012 0.45224 0.91439 ++ {0.0} {i.ca} {803.N} 121.19810 1.54850 2.79505 ++ {0.0} {i.n} 0.0 3.0265 1 {} 0 55 {798.H} 8.88061 0.04171 0.05772 ++ {0.0} {i.hn} {797.ca} 51.23576 0.42420 0.56454 ++ {0.0} {i-1.ca} {798.N} 121.20238 1.44205 2.14459 ++ {0.0} {i.n} 0.0 1.1508 1 {} 0 56 {803.H} 8.83435 0.04503 0.06168 ++ {0.0} {i.hn} {} 56.57996 0.53803 0.66883 ++ {0.0} {i-1.ca} {803.N} 121.13142 1.52598 2.08181 ++ {0.0} {i.n} 0.0 0.9283 1 {} 0 57 {798.H} 8.88821 0.03034 0.08621 ++ {0.0} {i.hn} {798.ca} 59.18924 0.54285 0.82392 ++ {0.0} {i.ca} {798.N} 121.08131 1.85495 3.07491 ++ {0.0} {i.n} 0.0 1.7240 1 {} 0 58 {902.H} 8.15846 0.02813 0.07965 ++ {0.0} {i.hn} {901.ca} 45.45933 0.46219 0.91441 ++ {0.0} {i-1.ca} {902.N} 119.85426 1.59443 3.08512 ++ {0.0} {i.n} 0.0 9.0701 1 {} 0 59 {785.H} 8.23658 0.02503 0.07965 ++ {0.0} {i.hn} {784.ca} 45.37885 0.48992 0.90770 ++ {0.0} {i-1.ca} {785.N} 119.83819 1.58042 3.06414 ++ {0.0} {i.n} 0.0 9.6451 1 {} 0 60 {900.H} 8.11505 0.04377 0.10844 ++ {0.0} {i.hn} {900.ca} 57.94888 0.58557 1.26503 ++ {0.0} {i.ca} {900.N} 119.85880 1.60051 3.13389 ++ {0.0} {i.n} 0.0 14.0725 1 {} 0 61 {902.H} 8.15981 0.04383 0.08775 ++ {0.0} {i.hn} {902.ca} 55.75226 0.54443 1.26033 ++ {0.0} {i.ca} {902.N} 119.82119 1.57044 3.09490 ++ {0.0} {i.n} 0.0 20.1551 1 {} 0 62 {785.H} 8.23805 0.04653 0.10241 ++ {0.0} {i.hn} {785.ca} 55.51689 0.55711 1.24698 ++ {0.0} {i.ca} {785.N} 119.84245 1.59760 3.15189 ++ {0.0} {i.n} 0.0 21.7643 1 {} 0 63 {799.H} 8.33614 0.04808 0.12516 ++ {0.0} {i.hn} {799.ca} 55.85786 0.56914 1.15916 ++ {0.0} {i.ca} {799.N} 121.46543 1.71282 3.18328 ++ {0.0} {i.n} 0.0 4.1709 1 {} 0 64 {855.H} 8.48481 0.02834 0.06002 ++ {0.0} {i.hn} {854.CA} 58.86314 0.44603 0.62250 ++ {0.0} {i-1.ca} {855.N} 121.43207 1.70537 2.66976 ++ {0.0} {i.n} 0.0 1.3583 1 {} 0 65 {895.H} 7.68611 0.03874 0.05243 ++ {0.0} {i.hn} {894.ca} 63.56359 0.44629 0.59094 ++ {0.0} {i-1.ca} {895.N} 121.21386 1.47879 2.04285 ++ {0.0} {i.n} 0.0 0.9541 1 {} 0 66 {806.H} 7.75447 0.04072 0.10553 ++ {0.0} {i.hn} {806.ca} 60.24574 0.53936 1.26034 ++ {0.0} {i.ca} {806.N} 119.86913 1.55052 2.97804 ++ {0.0} {i.n} 0.0 7.4389 1 {} 0 67 {826.H} 7.98336 0.03578 0.08794 ++ {0.0} {i.hn} {826.CA} 59.20860 0.53210 1.22079 ++ {0.0} {i.ca} {826.N} 119.84279 1.59493 3.02712 ++ {0.0} {i.n} 0.0 5.7835 1 {} 0 68 {822.H} 8.40239 0.03301 0.12721 ++ {0.0} {i.hn} {} 60.21815 0.29638 1.45804 ++ {0.0} {i.ca} {822.N} 119.69955 1.25804 2.39308 ++ {0.0} {i.n} 0.0 6.0362 1 {} 0 69 {845.H} 6.68327 0.04075 0.09330 ++ {0.0} {i.hn} {845.ca} 56.78861 0.49286 1.17721 ++ {0.0} {i.ca} {845.N} 119.87016 1.56033 2.95069 ++ {0.0} {i.n} 0.0 5.4178 1 {} 0 70 {842.H} 9.43684 0.04481 0.06082 ++ {0.0} {i.hn} {841.ca} 44.69859 0.45622 0.63455 ++ {0.0} {i-1.ca} {842.N} 118.58072 1.61210 2.45648 ++ {0.0} {i.n} 0.0 1.2392 1 {} 0 71 {842.H} 9.44575 0.06067 0.08106 ++ {0.0} {i.hn} {842.ca} 63.24269 0.49691 0.67962 ++ {0.0} {i.ca} {842.N} 118.42544 1.58736 2.45440 ++ {0.0} {i.n} 0.0 1.3005 1 {} 0 72 {870.H} 9.04255 0.03882 0.07695 ++ {0.0} {i.hn} {870.CA} 65.21534 0.47564 0.73877 ++ {0.0} {i.ca} {870.N} 119.62865 1.53030 2.56828 ++ {0.0} {i.n} 0.0 1.8344 1 {} 0 73 {870.H} 9.04256 0.02841 0.04144 ++ {0.0} {i.hn} {869.ca} 53.37614 0.49122 0.67183 ++ {0.0} {i-1.ca} {870.N} 119.55759 1.36572 2.06164 ++ {0.0} {i.n} 0.0 1.2034 1 {} 0 74 {804.H} 8.98505 0.03726 0.08070 ++ {0.0} {i.hn} {804.ca} 58.33986 0.52332 0.91755 ++ {0.0} {i.ca} {804.N} 119.77538 1.55114 2.83402 ++ {0.0} {i.n} 0.0 3.4125 1 {} 0 75 {804.H} 8.98448 0.03767 0.07595 ++ {0.0} {i.hn} {803.ca} 50.13409 0.44831 0.80370 ++ {0.0} {i-1.ca} {804.N} 119.79524 1.61789 2.84061 ++ {0.0} {i.n} 0.0 2.4162 1 {} 0 76 {801.H} 9.18081 0.04121 0.04802 ++ {0.0} {i.hn} {} 58.22786 0.54842 0.60212 ++ {0.0} {i.ca} {801.N} 118.64077 1.65566 1.87147 ++ {0.0} {i.n} 0.0 0.6786 1 {} 0 77 {801.H} 9.16716 0.02539 0.02868 ++ {0.0} {i.hn} {800.ca} 55.14971 0.39498 0.49213 ++ {0.0} {i-1.ca} {801.N} 119.57432 1.51706 1.67647 ++ {0.0} {i.n} 0.0 0.6595 1 {} 0 78 {824.H} 8.70276 0.03736 0.08671 ++ {0.0} {i.hn} {824.ca} 61.04932 0.59380 0.97608 ++ {0.0} {i.ca} {824.N} 119.85993 1.62549 2.96514 ++ {0.0} {i.n} 0.0 3.3562 1 {} 0 79 {824.H} 8.70246 0.03534 0.05863 ++ {0.0} {i.hn} {} 59.71429 0.53073 0.75818 ++ {0.0} {i-1.ca} {824.N} 119.84933 1.73330 2.63818 ++ {0.0} {i.n} 0.0 1.2348 1 {} 0 80 {811.H} 8.65086 0.04908 0.09082 ++ {0.0} {i.hn} {811.ca} 57.78199 0.47071 1.12544 ++ {0.0} {i.ca} {811.N} 119.69754 1.48656 2.71588 ++ {0.0} {i.n} 0.0 3.4106 1 {} 0 81 {822.H} 8.40391 0.03081 0.07321 ++ {0.0} {i.hn} {821.ca} 57.82534 0.25991 0.40933 ++ {0.0} {i-1.ca} {822.N} 119.70023 1.28936 2.32102 ++ {0.0} {i.n} 0.0 2.9528 1 {} 0 82 {890.H} 8.30212 0.04318 0.12736 ++ {0.0} {i.hn} {890.CA} 58.03424 0.51570 1.40803 ++ {0.0} {i.ca} {890.N} 119.68182 1.42290 2.64313 ++ {0.0} {i.n} 0.0 4.1435 1 {} 0 83 {871.H} 8.23388 0.03525 0.08976 ++ {0.0} {i.hn} {871.ca} 60.16315 0.53051 1.00711 ++ {0.0} {i.ca} {871.N} 118.35996 2.71290 3.87558 ++ {0.0} {i.n} 0.0 5.6728 1 {} 0 84 {814.H} 8.20244 0.03327 0.07992 ++ {0.0} {i.hn} {813.ca} 59.53424 0.60401 1.06085 ++ {0.0} {i-1.ca} {814.N} 122.76530 1.63246 3.01412 ++ {0.0} {i.n} 0.0 3.8414 1 {} 0 85 {885.H} 7.60387 0.04943 0.07098 ++ {0.0} {i.hn} {} 60.33467 0.77568 1.10811 ++ {0.0} {i-1,i.ca} {885.N} 119.78237 1.54785 2.40848 ++ {0.0} {i.n} 0.0 1.3292 1 {} 0 86 {885.H} 7.60176 0.05315 0.13392 ++ {0.0} {i.hn} {} 58.93929 0.82257 1.17509 ++ {0.0} {i-1,i.ca} {885.N} 119.73270 1.48689 2.79362 ++ {0.0} {i.n} 0.0 4.8707 1 {} 0 87 {886.H} 7.17358 0.05474 0.09504 ++ {0.0} {i.hn} {886.CA} 59.47763 0.51155 0.86275 ++ {0.0} {i.ca} {886.N} 119.85170 1.53791 2.66310 ++ {0.0} {i.n} 0.0 2.1992 1 {} 0 88 {886.H} 7.16695 0.03140 0.04038 ++ {0.0} {i.hn} {} 58.77678 0.36743 0.52489 ++ {0.0} {i-1.ca} {886.N} 119.83826 1.58275 2.11690 ++ {0.0} {i.n} 0.0 0.8908 1 {} 0 89 {845.H} 6.68183 0.04252 0.05072 ++ {0.0} {i.hn} {844.ca} 53.22742 0.52490 0.64437 ++ {0.0} {i-1.ca} {845.N} 119.79969 1.66067 2.12726 ++ {0.0} {i.n} 0.0 0.8208 1 {} 0 90 {896.H} 7.76431 0.04912 0.10435 ++ {0.0} {i.hn} {896.ca} 57.02314 0.89808 1.30339 ++ {0.0} {i.ca} {896.N} 119.47607 1.52697 2.79864 ++ {0.0} {i.n} 0.0 3.5299 1 {} 0 91 {893.H} 7.81199 0.03709 0.05419 ++ {0.0} {i.hn} {892.ca} 61.14349 0.43578 0.69754 ++ {0.0} {i-1.ca} {893.N} 119.79498 1.68673 2.65399 ++ {0.0} {i.n} 0.0 1.3836 1 {} 0 92 {893.H} 7.81288 0.03952 0.10241 ++ {0.0} {i.hn} {893.ca} 54.74745 0.55283 1.11547 ++ {0.0} {i.ca} {893.N} 119.86507 1.66797 3.10517 ++ {0.0} {i.n} 0.0 4.2656 1 {} 0 93 {869.H} 8.90081 0.05791 0.12084 ++ {0.0} {i.hn} {869.ca} 53.39179 0.58095 1.03685 ++ {0.0} {i.ca} {869.N} 118.31849 1.50406 2.56216 ++ {0.0} {i.n} 0.0 1.9904 1 {} 0 94 {869.H} 8.89297 0.03766 0.07011 ++ {0.0} {i.hn} {868.ca} 55.26163 0.41071 0.62456 ++ {0.0} {i-1.ca} {869.N} 118.30709 1.34304 2.27433 ++ {0.0} {i.n} 0.0 1.9250 1 {} 0 95 {862.H} 8.95655 0.02963 0.05802 ++ {0.0} {i.hn} {} 53.66991 0.66320 0.91968 ++ {0.0} {i-1.ca} {862.N} 118.02966 1.55722 2.36038 ++ {0.0} {i.n} 0.0 1.2187 1 {} 0 96 {849.H} 8.83906 0.03482 0.05969 ++ {0.0} {i.hn} {848.ca} 61.29126 0.47124 0.70285 ++ {0.0} {i-1.ca} {849.N} 118.10925 1.44183 2.29567 ++ {0.0} {i.n} 0.0 1.4472 1 {} 0 97 {862.H} 8.95040 0.03117 0.05690 ++ {0.0} {i.hn} {} 59.19305 0.34021 0.66802 ++ {0.0} {i.ca} {862.N} 118.03630 1.62377 2.67704 ++ {0.0} {i.n} 0.0 1.6798 1 {} 0 98 {871.H} 8.23419 0.02870 0.04077 ++ {0.0} {i.hn} {870.ca} 65.20136 0.41045 0.57452 ++ {0.0} {i-1.ca} {871.N} 118.13928 1.53338 2.20505 ++ {0.0} {i.n} 0.0 1.0502 1 {} 0 99 {816.H} 8.03359 0.05401 0.10503 ++ {0.0} {i.hn} {816.ca} 66.55981 0.52405 0.94116 ++ {0.0} {i.ca} {816.N} 118.09940 1.51855 2.73992 ++ {0.0} {i.n} 0.0 3.0156 1 {} 0 100 {817.H} 7.82202 0.03545 0.04349 ++ {0.0} {i.hn} {816.ca} 66.60782 0.51799 0.61638 ++ {0.0} {i-1.ca} {817.N} 117.75744 1.52296 1.97175 ++ {0.0} {i.n} 0.0 0.8367 1 {} 0 101 {867.H} 8.13970 0.05422 0.07004 ++ {0.0} {i.hn} {} 62.84332 0.62507 0.86395 ++ {0.0} {i-1.ca} {867.N} 117.84747 1.70169 2.44582 ++ {0.0} {i.n} 0.0 1.0488 1 {} 0 102 {813.H} 8.09128 0.04843 0.05651 ++ {0.0} {i.hn} {812.ca} 63.03776 0.48517 0.57062 ++ {0.0} {i-1.ca} {813.N} 117.04234 1.57118 1.91182 ++ {0.0} {i.n} 0.0 0.7535 1 {} 0 103 {816.H} 8.03772 0.03801 0.05621 ++ {0.0} {i.hn} {815.ca} 60.58973 0.51632 0.73984 ++ {0.0} {i-1.ca} {816.N} 118.13316 1.45850 2.18102 ++ {0.0} {i.n} 0.0 1.1695 1 {} 0 104 {813.H} 8.09736 0.04581 0.07965 ++ {0.0} {i.hn} {813.ca} 59.55407 0.59371 1.01539 ++ {0.0} {i.ca} {813.N} 116.89826 2.64776 3.78252 ++ {0.0} {i.n} 0.0 2.8505 1 {} 0 105 {867.H} 8.14832 0.05934 0.09941 ++ {0.0} {i.hn} {867.ca} 54.72433 0.46551 0.76332 ++ {0.0} {i.ca} {867.N} 117.95894 1.47582 2.60322 ++ {0.0} {i.n} 0.0 2.4998 1 {} 0 106 {873.H} 7.88194 0.04160 0.06778 ++ {0.0} {i.hn} {873.CA} 54.87428 0.69754 1.16894 ++ {0.0} {i.ca} {873.N} 117.12098 1.58215 2.72449 ++ {0.0} {i.n} 0.0 2.1231 1 {} 0 107 {817.H} 7.82308 0.04569 0.11774 ++ {0.0} {i.hn} {817.ca} 59.24701 0.53073 0.75818 ++ {0.0} {i.ca} {817.N} 117.98766 1.55372 2.90814 ++ {0.0} {i.n} 0.0 4.6009 1 {} 0 108 {818.H} 7.82988 0.03925 0.07965 ++ {0.0} {i.hn} {818.ca} 58.55334 0.56501 0.99147 ++ {0.0} {i.ca} {818.N} 118.23622 1.53116 2.90949 ++ {0.0} {i.n} 0.0 5.9125 1 {} 0 109 {795.H} 7.89490 0.04073 0.07965 ++ {0.0} {i.hn} {795.CA} 58.34594 0.69462 0.99232 ++ {0.0} {i-1,i.ca} {795.N} 118.17138 1.59973 3.05808 ++ {0.0} {i.n} 0.0 6.6779 1 {} 0 110 {795.H} 7.89490 0.04073 0.07965 ++ {0.0} {i.hn} {795.ca} 58.34594 0.69462 0.99232 ++ {0.0} {i-1,i.ca} {795.N} 118.17138 1.59973 3.05808 ++ {0.0} {i.n} 0.0 6.6779 1 {} 0 111 {892.H} 7.68483 0.03755 0.06532 ++ {0.0} {i.hn} {} 58.40302 0.40534 0.57749 ++ {0.0} {i-1.ca} {892.N} 118.18943 1.51404 2.52481 ++ {0.0} {i.n} 0.0 1.7754 1 {} 0 112 {892.H} 7.68208 0.05049 0.10577 ++ {0.0} {i.hn} {892.ca} 61.14171 0.51960 0.98689 ++ {0.0} {i.ca} {892.N} 118.15879 1.61253 2.99479 ++ {0.0} {i.n} 0.0 4.1327 1 {} 0 113 {825.H} 8.30008 0.03878 0.05684 ++ {0.0} {i.hn} {824.CA} 61.07511 0.62654 0.89419 ++ {0.0} {i-1.ca} {825.N} 118.17308 1.65823 2.58453 ++ {0.0} {i.n} 0.0 1.3371 1 {} 0 114 {825.H} 8.30056 0.03680 0.08975 ++ {0.0} {i.hn} {825.ca} 59.14783 0.42778 0.70310 ++ {0.0} {i.ca} {825.N} 118.19079 1.52793 2.86733 ++ {0.0} {i.n} 0.0 4.7832 1 {} 0 115 {887.H} 8.40378 0.03692 0.06501 ++ {0.0} {i.hn} {887.CA} 58.79708 0.59608 1.10811 ++ {0.0} {i.ca} {887.N} 119.16776 1.42145 2.38746 ++ {0.0} {i.n} 0.0 1.8419 1 {} 0 116 {809.H} 6.41935 0.04019 0.05423 ++ {0.0} {i.hn} {808.CA} 61.28243 0.48781 0.65185 ++ {0.0} {i-1.ca} {809.N} 116.53062 1.42966 1.99576 ++ {0.0} {i.n} 0.0 0.9770 1 {} 0 117 {809.H} 6.41941 0.05534 0.11371 ++ {0.0} {i.hn} {809.ca} 59.88183 0.47374 0.89579 ++ {0.0} {i.ca} {809.N} 116.62100 1.59425 2.80064 ++ {0.0} {i.n} 0.0 2.4258 1 {} 0 118 {820.H} 7.43553 0.03419 0.05189 ++ {0.0} {i.hn} {819.ca} 61.48534 0.46094 0.64021 ++ {0.0} {i-1.ca} {820.N} 115.25321 1.57251 2.36933 ++ {0.0} {i.n} 0.0 1.1964 1 {} 0 119 {820.H} 7.44252 0.03673 0.08914 ++ {0.0} {i.hn} {820.ca} 52.43965 0.53174 0.92191 ++ {0.0} {i.ca} {820.N} 115.37524 1.57188 2.83478 ++ {0.0} {i.n} 0.0 3.0023 1 {} 0 120 {872.H} 7.30517 0.03450 0.08665 ++ {0.0} {i.hn} {872.ca} 55.12931 0.54177 0.90202 ++ {0.0} {i.ca} {872.N} 115.24665 1.62541 2.85882 ++ {0.0} {i.n} 0.0 2.4471 1 {} 0 121 {872.H} 7.30662 0.04184 0.04124 ++ {0.0} {i.hn} {871.CA} 60.18616 0.32456 0.46366 ++ {0.0} {i-1.ca} {872.N} 115.29060 1.39513 1.37769 ++ {0.0} {i.n} 0.0 0.5829 1 {} 0 122 {888.H} 7.64139 0.03575 0.08537 ++ {0.0} {i.hn} {888.ca} 59.40186 0.59005 1.02328 ++ {0.0} {i-1,i.ca} {888.N} 116.72535 1.51204 2.80970 ++ {0.0} {i.n} 0.0 4.1624 1 {} 0 123 {888.H} 7.64139 0.03575 0.08537 ++ {0.0} {i.hn} {888.ca} 59.40186 0.59005 1.02328 ++ {0.0} {i-1,i.ca} {888.N} 116.72535 1.51204 2.80970 ++ {0.0} {i.n} 0.0 4.1624 1 {} 0 124 {848.H} 8.57763 0.03527 0.08814 ++ {0.0} {i.hn} {848.ca} 61.32747 0.57925 0.93053 ++ {0.0} {i.ca} {848.N} 116.49648 1.54499 2.80673 ++ {0.0} {i.n} 0.0 3.2190 1 {} 0 125 {848.H} 8.58131 0.02718 0.06249 ++ {0.0} {i.hn} {847.CA} 43.75877 0.49086 0.75446 ++ {0.0} {i-1.ca} {848.N} 116.49303 1.56315 2.70699 ++ {0.0} {i.n} 0.0 2.2001 1 {} 0 126 {821.H} 8.81189 0.03250 0.07831 ++ {0.0} {i.hn} {} 52.55684 0.60090 0.99843 ++ {0.0} {i-1,i.ca} {821.N} 116.52832 1.58727 2.82582 ++ {0.0} {i.n} 0.0 2.6863 1 {} 0 127 {881.H} 9.14056 0.03947 0.07775 ++ {0.0} {i.hn} {881.CA} 56.95671 0.44361 0.67458 ++ {0.0} {i.ca} {881.N} 116.42150 1.55133 2.48644 ++ {0.0} {i.n} 0.0 1.4857 1 {} 0 128 {881.H} 9.14611 0.07367 0.08211 ++ {0.0} {i.hn} {880.ca} 59.41145 0.58104 0.62771 ++ {0.0} {i-1.ca} {881.N} 116.12880 1.57060 1.88659 ++ {0.0} {i.n} 0.0 0.7388 1 {} 0 129 {835.H} 8.17099 0.04775 0.10078 ++ {0.0} {i.hn} {835.CA} 57.71402 0.44804 1.47278 ++ {0.0} {i.ca} {835.N} 116.61951 1.54973 2.92800 ++ {0.0} {i.n} 0.0 5.3339 1 {} 0 130 {868.H} 8.59615 0.03936 0.10426 ++ {0.0} {i.hn} {868.CA} 55.30635 0.55102 1.67772 ++ {0.0} {i.ca} {868.N} 115.07436 1.45404 2.75668 ++ {0.0} {i.n} 0.0 5.6684 1 {} 0 131 {884.H} 8.38370 0.03560 0.10031 ++ {0.0} {i.hn} {884.ca} 60.49330 0.48172 1.00052 ++ {0.0} {i.ca} {884.N} 115.17863 1.54595 2.79683 ++ {0.0} {i.n} 0.0 3.0919 1 {} 0 132 {791.H} 8.34646 0.03742 0.07872 ++ {0.0} {i.hn} {791.ca} 56.42323 0.55318 0.98456 ++ {0.0} {i.ca} {791.N} 118.15489 1.51358 2.84342 ++ {0.0} {i.n} 0.0 4.8614 1 {} 0 133 {834.H} 8.05988 0.04934 0.06111 ++ {0.0} {i.hn} {833.CA} 45.39898 0.41016 0.57309 ++ {0.0} {i-1.ca} {834.N} 114.97162 1.51965 2.17280 ++ {0.0} {i.n} 0.0 1.0350 1 {} 0 134 {844.H} 7.14700 0.05387 0.10985 ++ {0.0} {i.hn} {844.ca} 53.18382 0.60003 1.02743 ++ {0.0} {i.ca} {844.N} 114.93068 1.56966 2.90769 ++ {0.0} {i.n} 0.0 3.9992 1 {} 0 135 {796.H} 7.16968 0.05591 0.09210 ++ {0.0} {i.hn} {796.ca} 56.13465 0.52266 0.74666 ++ {0.0} {i.ca} {796.N} 115.05386 1.56393 2.88651 ++ {0.0} {i.n} 0.0 3.8244 1 {} 0 136 {796.H} 7.16556 0.03245 0.05288 ++ {0.0} {i.hn} {795.CA} 58.40141 0.38109 0.59394 ++ {0.0} {i-1.ca} {796.N} 115.07744 1.30906 1.92753 ++ {0.0} {i.n} 0.0 1.1187 1 {} 0 137 {794.H} 7.43327 0.04440 0.09295 ++ {0.0} {i.hn} {794.CA} 58.68646 0.56512 0.86195 ++ {0.0} {i.ca} {794.N} 113.40339 1.50911 2.59460 ++ {0.0} {i.n} 0.0 2.1024 1 {} 0 138 {802.H} 7.44741 0.03589 0.08020 ++ {0.0} {i.hn} {802.ca} 56.49049 0.47672 1.10123 ++ {0.0} {i.ca} {802.N} 114.76981 1.58954 3.03534 ++ {0.0} {i.n} 0.0 6.5264 1 {} 0 139 {897.H} 7.78620 0.03492 0.06088 ++ {0.0} {i.hn} {} 56.94946 0.58937 0.92867 ++ {0.0} {i-1.ca} {897.N} 113.81730 1.74886 2.97366 ++ {0.0} {i.n} 0.0 1.9694 1 {} 0 140 {897.H} 7.78944 0.03619 0.08357 ++ {0.0} {i.hn} {897.ca} 62.58783 0.53277 1.12439 ++ {0.0} {i.ca} {897.N} 113.77334 1.56700 2.98841 ++ {0.0} {i.n} 0.0 6.3518 1 {} 0 141 {831.H} 8.01183 0.05635 0.10685 ++ {0.0} {i.hn} {831.ca} 65.76800 0.54364 0.89274 ++ {0.0} {i.ca} {831.N} 114.93709 1.51123 2.71775 ++ {0.0} {i.n} 0.0 2.9269 1 {} 0 142 {831.H} 8.00773 0.03068 0.03833 ++ {0.0} {i.hn} {830.CA} 60.44963 0.12248 0.17496 ++ {0.0} {i-1.ca} {831.N} 114.98354 2.38655 3.05992 ++ {0.0} {i.n} 0.0 0.8221 1 {} 0 143 {884.H} 8.37675 0.02222 0.02742 ++ {0.0} {i.hn} {883.CA} 61.56639 0.20413 0.29161 ++ {0.0} {i-1.ca} {884.N} 115.27435 1.03545 1.19762 ++ {0.0} {i.n} 0.0 0.6998 1 {} 0 144 {849.H} 8.83885 0.03389 0.10012 ++ {0.0} {i.hn} {849.ca} 52.62640 0.53629 1.09212 ++ {0.0} {i.ca} {849.N} 118.07988 1.60793 3.03295 ++ {0.0} {i.n} 0.0 5.1880 1 {} 0 145 {802.H} 7.45237 0.04957 0.12474 ++ {0.0} {i.hn} {801.ca} 58.07923 0.55551 1.00933 ++ {0.0} {i-1.ca} {802.N} 114.80487 1.49545 2.70698 ++ {0.0} {i.n} 0.0 3.1085 1 {} 0 146 {874.H} 7.09349 0.04957 0.12474 ++ {0.0} {i.hn} {874.ca} 54.20445 0.55551 1.00933 ++ {0.0} {i.ca} {874.N} 114.80487 1.49545 2.70698 ++ {0.0} {i.n} 0.0 3.1085 1 {} 0 147 {844.H} 7.14476 0.04957 0.21075 ++ {0.0} {i.hn} {843.ca} 55.20902 0.55551 1.00933 ++ {0.0} {i-1.ca} {844.N} 114.80487 1.49545 2.70698 ++ {0.0} {i.n} 0.0 3.1085 1 {} 0 148 {819.H} 7.24875 0.05260 0.11599 ++ {0.0} {i.hn} {819.ca} 61.53395 0.51164 1.13673 ++ {0.0} {i.ca} {819.N} 113.38593 1.57042 2.98320 ++ {0.0} {i.n} 0.0 5.8794 1 {} 0 149 {794.H} 7.43657 0.03183 0.03992 ++ {0.0} {i.hn} {793.CA} 58.10977 0.51233 0.58275 ++ {0.0} {i-1.ca} {794.N} 113.42174 1.51302 1.92078 ++ {0.0} {i.n} 0.0 0.8079 1 {} 0 150 {847.H} 8.60778 0.04196 0.06677 ++ {0.0} {i.hn} {} 53.81040 0.27762 0.44803 ++ {0.0} {i-1,i.ca} {847.N} 111.86674 1.59570 2.34630 ++ {0.0} {i.n} 0.0 1.1143 1 {} 0 151 {847.H} 8.60257 0.05590 0.08596 ++ {0.0} {i.hn} {847.ca} 43.80880 0.44425 0.75571 ++ {0.0} {i-1,i.ca} {847.N} 112.49799 1.52513 2.49674 ++ {0.0} {i.n} 0.0 1.6261 1 {} 0 152 {834.H} 8.06295 0.03790 0.10102 ++ {0.0} {i.hn} {834.ca} 59.64912 0.49404 1.04776 ++ {0.0} {i.ca} {834.N} 114.99179 1.75353 2.50504 ++ {0.0} {i.n} 0.0 5.8152 1 {} 0 153 {784.H} 8.61356 0.04586 0.06897 ++ {0.0} {i.hn} {} 58.49971 0.51465 0.91704 ++ {0.0} {i-1.ca} {784.N} 111.29160 1.58255 2.82898 ++ {0.0} {i.n} 0.0 2.7787 1 {} 0 154 {901.H} 8.45316 0.03242 0.06496 ++ {0.0} {i.hn} {900.CA} 57.90469 0.55046 0.99767 ++ {0.0} {i-1.ca} {901.N} 111.40744 1.52514 2.78274 ++ {0.0} {i.n} 0.0 3.3644 1 {} 0 155 {901.H} 8.45134 0.03331 0.08366 ++ {0.0} {i.hn} {901.ca} 45.47036 0.44040 0.88103 ++ {0.0} {i.ca} {901.N} 111.40677 1.56282 3.03848 ++ {0.0} {i.n} 0.0 10.5811 1 {} 0 156 {833.H} 8.55325 0.03982 0.05689 ++ {0.0} {i.hn} {833.ca} 45.40683 0.45790 0.91293 ++ {0.0} {i.ca} {833.N} 111.80640 1.67405 3.08989 ++ {0.0} {i.n} 0.0 3.8262 1 {} 0 157 {784.H} 8.61314 0.03411 0.07965 ++ {0.0} {i.hn} {784.ca} 45.37828 0.47610 0.81613 ++ {0.0} {i.ca} {784.N} 111.37177 1.58223 3.06862 ++ {0.0} {i.n} 0.0 9.7431 1 {} 0 158 {808.H} 7.66043 0.03193 0.05472 ++ {0.0} {i.hn} {807.ca} 59.41999 0.54840 0.78161 ++ {0.0} {i-1.ca} {808.N} 111.71239 1.53321 2.41293 ++ {0.0} {i.n} 0.0 1.3846 1 {} 0 159 {808.H} 7.65807 0.05231 0.08833 ++ {0.0} {i.hn} {808.ca} 61.29105 0.48679 0.98406 ++ {0.0} {i.ca} {808.N} 111.68153 1.48429 2.70840 ++ {0.0} {i.n} 0.0 3.3669 1 {} 0 160 {833.H} 8.55369 0.03609 0.03618 ++ {0.0} {i.hn} {832.CA} 61.71136 0.47361 0.47497 ++ {0.0} {i-1.ca} {833.N} 111.82567 1.60471 1.61163 ++ {0.0} {i.n} 0.0 0.5927 1 {} 0 161 {894.H} 7.74040 0.05057 0.09738 ++ {0.0} {i.hn} {894.ca} 63.63526 0.47325 0.83303 ++ {0.0} {i.ca} {894.N} 110.09090 1.55793 2.79571 ++ {0.0} {i.n} 0.0 2.8719 1 {} 0 162 {894.H} 7.74495 0.04060 0.05669 ++ {0.0} {i.hn} {893.ca} 54.68190 0.41636 0.53081 ++ {0.0} {i-1.ca} {894.N} 110.09130 1.53168 2.17219 ++ {0.0} {i.n} 0.0 1.0143 1 {} 0 163 {899.H} 8.38170 0.03403 0.06658 ++ {0.0} {i.hn} {898.CA} 57.07108 0.48303 0.77412 ++ {0.0} {i-1.ca} {899.N} 108.92720 1.55801 2.82112 ++ {0.0} {i.n} 0.0 3.1179 1 {} 0 164 {899.H} 8.38364 0.03127 0.08928 ++ {0.0} {i.hn} {899.CA} 45.34214 0.45373 0.89236 ++ {0.0} {i.ca} {899.N} 109.01963 1.57933 3.03797 ++ {0.0} {i.n} 0.0 7.7225 1 {} 0 165 {841.H} 7.90719 0.03463 0.08786 ++ {0.0} {i.hn} {841.ca} 44.65447 0.51085 0.96757 ++ {0.0} {i.ca} {841.N} 108.43594 1.51874 2.86350 ++ {0.0} {i.n} 0.0 5.1516 1 {} 0 166 {850.H} 7.49902 0.04964 0.11060 ++ {0.0} {i.hn} {850.CA} 44.41941 0.45812 0.92640 ++ {0.0} {i.ca} {850.N} 108.22906 1.55312 2.97831 ++ {0.0} {i.n} 0.0 7.1649 1 {} 0 167 {850.H} 7.50013 0.02932 0.03634 ++ {0.0} {i.hn} {849.CA} 52.63382 0.41091 0.49114 ++ {0.0} {i-1.ca} {850.N} 108.32581 1.18976 1.61167 ++ {0.0} {i.n} 0.0 0.9144 1 {} 0 168 {840.H} 8.60820 0.03742 0.08082 ++ {0.0} {i.hn} {840.ca} 44.50820 0.36520 0.69620 ++ {0.0} {i.ca} {840.N} 108.23354 1.41890 2.53930 ++ {0.0} {i.n} 0.0 2.8053 1 {} 0 169 {840.H} 8.60931 0.03092 0.03659 ++ {0.0} {i.hn} {} 65.72502 0.30170 0.49108 ++ {0.0} {i-1.ca} {840.N} 108.17915 1.50748 1.86903 ++ {0.0} {i.n} 0.0 0.7764 1 {} 0 170 {860.H} 7.75501 0.04886 0.08689 ++ {0.0} {i.hn} {860.CA} 43.65885 0.45319 0.74057 ++ {0.0} {i.ca} {860.N} 107.01041 1.52834 2.59147 ++ {0.0} {i.n} 0.0 1.9388 1 {} 0 171 {860.H} 7.76059 0.03418 0.04119 ++ {0.0} {i.hn} {859.ca} 60.17105 0.36788 0.41676 ++ {0.0} {i-1.ca} {860.N} 107.01054 1.39934 1.68999 ++ {0.0} {i.n} 0.0 0.7449 1 {} 0 172 {832.H} 8.37967 0.04286 0.07794 ++ {0.0} {i.hn} {832.ca} 61.72493 0.55288 0.97514 ++ {0.0} {i.ca} {832.N} 103.46597 1.38743 2.30177 ++ {0.0} {i.n} 0.0 1.7308 1 {} 0 173 {832.H} 8.39147 0.03751 0.04383 ++ {0.0} {i.hn} {831.ca} 65.78347 0.40130 0.45368 ++ {0.0} {i-1.ca} {832.N} 103.45358 1.67224 2.09284 ++ {0.0} {i.n} 0.0 0.7885 1 {} 0 174 {786.H} 8.42398 0.03553 0.16960 ++ {0.0} {i.hn} {786.ca} 55.67399 0.50146 1.42502 ++ {0.0} {i-1,i.ca} {786.N} 122.42765 1.69036 2.41480 ++ {0.0} {i.n} 0.0 12.2125 1 {} 0 175 {859.H} 6.53228 0.01372 0.01383 ++ {0.0} {i.hn} {} 57.10840 0.32822 0.32960 ++ {0.0} {i-1,i.ca} {859.N} 125.07205 1.62903 1.64112 ++ {0.0} {i.n} 0.0 0.3805 1 {} 0 176 {792.H} 7.86752 0.04813 0.07266 ++ {0.0} {i.hn} {792.CA} 57.24306 0.43391 0.99147 ++ {0.0} {i.ca} {792.N} 122.07536 1.80469 2.93628 ++ {0.0} {i.n} 0.0 1.5823 1 {} 0 177 {799.H} 8.33454 0.04346 0.06473 ++ {0.0} {i.hn} {798.ca} 59.21349 0.48670 0.67622 ++ {0.0} {i-1.ca} {799.N} 121.48605 1.64944 2.72127 ++ {0.0} {i.n} 0.0 1.6853 1 {} 0 178 {855.H} 8.48465 0.03982 0.05689 ++ {0.0} {i.hn} {855.CA} 55.71008 0.53608 1.03343 ++ {0.0} {i.ca} {855.N} 121.49873 1.58024 2.90367 ++ {0.0} {i.n} 0.0 3.6314 1 {} 0 179 {900.H} 8.11565 0.02389 0.03414 ++ {0.0} {i.hn} {899.ca} 45.32750 0.49145 0.87764 ++ {0.0} {i-1.ca} {900.N} 119.84904 1.54877 2.91967 ++ {0.0} {i.n} 0.0 5.1389 1 {} 0 180 {824.H} 8.70276 0.03736 0.08671 ++ {0.0} {i.hn} {} 59.70989 0.59380 0.97608 ++ {0.0} {i-1.ca} {824.N} 119.85993 1.62549 2.96514 ++ {0.0} {i.n} 0.0 3.3562 1 {} 0 181 {835.H} 8.17074 0.05777 0.10241 ++ {0.0} {i.hn} {834.ca} 59.62730 0.59205 1.05856 ++ {0.0} {i-1.ca} {835.N} 116.62467 1.64915 2.95803 ++ {0.0} {i.n} 0.0 2.8603 1 {} 0 182 {821.H} 8.80457 0.03250 0.07831 ++ {0.0} {i.hn} {821.ca} 57.86672 0.60090 0.99843 ++ {0.0} {i-1,i.ca} {821.N} 116.52832 1.58727 2.82582 ++ {0.0} {i.n} 0.0 2.6863 1 {} 0 183 {819.H} 7.24615 0.03183 0.03992 ++ {0.0} {i.hn} {} 58.44463 0.51233 0.58275 ++ {0.0} {i-1.ca} {819.N} 113.42174 1.51302 1.92078 ++ {0.0} {i.n} 0.0 0.8079 1 {} 0 184 {863.H} 7.83535 0.02057 0.03261 ++ {0.0} {i.hn} {} 53.03988 0.36025 0.45949 ++ {0.0} {i.ca} {863.N} 111.54834 1.13362 1.53464 ++ {0.0} {i.n} 0.0 0.3740 1 {} 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(N) 1 . 3061 Hz . . . . . . 27477 6 2 . . C 13 CA 1 . 4500 Hz . . . . . . 27477 6 3 . . N 15 (H)N 1 . 1950 Hz . . . . . . 27477 6 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Method_ID _Spectral_peak_software.Method_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $NMRView . . 27477 6 stop_ save_ save_hncoca _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode hncoca _Spectral_peak_list.Entry_ID 27477 _Spectral_peak_list.ID 7 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 11 _Spectral_peak_list.Experiment_name '3D HN(CO)CA' _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 . _Spectral_peak_list.Assigned_chem_shift_list_label . _Spectral_peak_list.Details . _Spectral_peak_list.Text_data_format text _Spectral_peak_list.Text_data ; label dataset sw sf HN C13 N15 Itch-Clobe_hncoca.nv 3061.7199707 4500.0 1949.98303223 599.293029785 150.699996948 60.733001709 HN.L HN.P HN.W HN.B HN.E HN.J HN.U C13.L C13.P C13.W C13.B C13.E C13.J C13.U N15.L N15.P N15.W N15.B N15.E N15.J N15.U vol int stat comment flag0 0 {875.H} 9.12136 0.05904 0.14189 ++ {0.0} {i.hn} {874.ca} 54.20203 0.55191 0.92035 ++ {0.0} {i-1.ca} {875.N} 129.53067 0.49237 0.87982 ++ {0.0} {i.n} 0.0 5.3110 1 {} 0 1 {876.H} 9.35529 0.04033 0.15818 ++ {0.0} {i.hn} {875.CA} 53.04235 0.50876 1.12883 ++ {0.0} {i-1.ca} {876.N} 130.04587 0.48471 0.88715 ++ {0.0} {i.n} 0.0 6.6671 1 {} 0 2 {857.H} 9.43624 0.04533 0.13503 ++ {0.0} {i.hn} {} 60.19386 0.55024 1.11545 ++ {0.0} {i-1.ca} {857.N} 128.54393 0.48659 0.89044 ++ {0.0} {i.n} 0.0 6.6558 1 {} 0 3 {789.H} 9.21337 0.05388 0.15921 ++ {0.0} {i.hn} {788.ca} 61.71501 0.54646 1.00674 ++ {0.0} {i-1.ca} {789.N} 129.04475 0.48868 0.90365 ++ {0.0} {i.n} 0.0 7.5017 1 {} 0 4 {903.H} 8.12922 0.03497 0.17253 ++ {0.0} {i.hn} {902.ca} 55.71277 0.54346 0.77637 ++ {0.0} {i-1.ca} {903.N} 127.42574 0.49738 0.98591 ++ {0.0} {i.n} 0.0 63.6235 1 {} 0 5 {807.H} 9.10094 0.03768 0.12058 ++ {0.0} {i.hn} {806.ca} 60.23872 0.53535 0.98758 ++ {0.0} {i-1.ca} {807.N} 126.50903 0.49758 0.89471 ++ {0.0} {i.n} 0.0 5.6061 1 {} 0 6 {877.H} 9.01263 0.04135 0.08474 ++ {0.0} {i.hn} {} 52.93097 0.53202 0.97546 ++ {0.0} {i-1.ca} {877.N} 127.07401 0.48707 0.84614 ++ {0.0} {i.n} 0.0 4.3067 1 {} 0 7 {790.H} 8.76237 0.05388 0.10321 ++ {0.0} {i.hn} {789.ca} 53.36358 0.54997 1.04351 ++ {0.0} {i-1.ca} {790.N} 126.91281 0.49326 0.90129 ++ {0.0} {i.n} 0.0 6.5500 1 {} 0 8 {853.H} 8.51935 0.03547 0.10257 ++ {0.0} {i.hn} {852.CA} 55.60353 0.57050 1.10826 ++ {0.0} {i-1.ca} {853.N} 127.01546 0.52568 0.98927 ++ {0.0} {i.n} 0.0 9.5807 1 {} 0 9 {837.H} 8.28859 0.04224 0.13544 ++ {0.0} {i.hn} {836.CA} 55.06371 0.51766 1.15643 ++ {0.0} {i-1.ca} {837.N} 125.50717 0.48424 0.94202 ++ {0.0} {i.n} 0.0 20.7128 1 {} 0 10 {858.H} 7.21045 0.04248 0.08211 ++ {0.0} {i.hn} {857.ca} 53.14796 0.47486 0.76037 ++ {0.0} {i-1.ca} {858.N} 126.97352 0.48555 0.82217 ++ {0.0} {i.n} 0.0 3.6898 1 {} 0 11 {859.H} 6.53862 0.03892 0.05864 ++ {0.0} {i.hn} {858.CA} 57.24666 0.54536 0.75645 ++ {0.0} {i-1.ca} {859.N} 125.49017 0.49189 0.73813 ++ {0.0} {i.n} 0.0 2.2662 1 {} 0 12 {843.H} 9.36045 0.04634 0.10132 ++ {0.0} {i.hn} {842.CA} 63.18013 0.57321 1.08798 ++ {0.0} {i-1.ca} {843.N} 123.68793 0.50405 0.93580 ++ {0.0} {i.n} 0.0 7.8891 1 {} 0 13 {846.H} 9.03280 0.05723 0.13293 ++ {0.0} {i.hn} {845.ca} 56.76285 0.53484 1.06939 ++ {0.0} {i-1.ca} {846.N} 123.55685 0.48434 0.91591 ++ {0.0} {i.n} 0.0 10.3859 1 {} 0 14 {852.H} 8.43639 0.04187 0.08896 ++ {0.0} {i.hn} {} 64.64126 0.54304 0.93255 ++ {0.0} {i-1.ca} {852.N} 125.25124 0.51287 0.93498 ++ {0.0} {i.n} 0.0 6.3948 1 {} 0 15 {788.H} 8.40574 0.03566 0.09043 ++ {0.0} {i.hn} {787.CA} 56.19441 0.54450 1.02047 ++ {0.0} {i-1.ca} {788.N} 124.22421 0.51807 0.98604 ++ {0.0} {i.n} 0.0 11.7004 1 {} 0 16 {880.H} 8.29546 0.03358 0.08617 ++ {0.0} {i.hn} {} 60.78542 0.58185 1.13978 ++ {0.0} {i-1.ca} {880.N} 123.97509 0.48374 0.88876 ++ {0.0} {i.n} 0.0 6.9555 1 {} 0 17 {854.H} 9.40606 0.05476 0.14931 ++ {0.0} {i.hn} {853.CA} 58.12063 0.58310 0.98365 ++ {0.0} {i-1.ca} {854.N} 123.00876 0.48451 0.88744 ++ {0.0} {i.n} 0.0 6.7218 1 {} 0 18 {800.H} 9.12623 0.03765 0.12216 ++ {0.0} {i.hn} {799.ca} 55.86300 0.49515 0.95415 ++ {0.0} {i-1.ca} {800.N} 122.97990 0.48797 0.89955 ++ {0.0} {i.n} 0.0 7.2302 1 {} 0 19 {839.H} 8.68689 0.03895 0.12662 ++ {0.0} {i.hn} {} 62.00729 0.51476 1.03715 ++ {0.0} {i-1.ca} {839.N} 123.04449 0.49523 0.95972 ++ {0.0} {i.n} 0.0 18.2367 1 {} 0 20 {829.H} 8.78494 0.04878 0.10241 ++ {0.0} {i.hn} {828.ca} 58.96455 0.50971 1.28699 ++ {0.0} {i-1.ca} {829.N} 123.04715 0.55143 1.76158 ++ {0.0} {i.n} 0.0 11.5354 1 {} 0 21 {830.H} 8.82985 0.03441 0.12924 ++ {0.0} {i.hn} {} 59.05348 0.58291 1.10353 ++ {0.0} {i-1.ca} {830.N} 122.52192 0.54189 1.37686 ++ {0.0} {i.n} 0.0 9.7098 1 {} 0 22 {898.H} 8.39317 0.03635 0.13056 ++ {0.0} {i.hn} {897.ca} 62.58641 0.55515 1.12220 ++ {0.0} {i-1.ca} {898.N} 123.15974 0.51810 1.24570 ++ {0.0} {i.n} 0.0 22.1916 1 {} 0 23 {855.H} 8.48621 0.04572 0.11378 ++ {0.0} {i.hn} {} 58.90673 0.49891 1.02222 ++ {0.0} {i-1.ca} {855.N} 121.54270 0.49035 0.92160 ++ {0.0} {i.n} 0.0 9.3899 1 {} 0 24 {799.H} 8.33378 0.04788 0.12834 ++ {0.0} {i.hn} {798.ca} 59.18395 0.49429 1.10072 ++ {0.0} {i-1.ca} {799.N} 121.53121 0.49626 0.94850 ++ {0.0} {i.n} 0.0 12.7618 1 {} 0 25 {812.H} 8.47053 0.04196 0.13015 ++ {0.0} {i.hn} {811.CA} 57.70223 0.52710 1.07628 ++ {0.0} {i-1.ca} {812.N} 122.51539 0.46435 0.88090 ++ {0.0} {i.n} 0.0 10.9922 1 {} 0 26 {787.H} 8.38201 0.04183 0.11168 ++ {0.0} {i.hn} {786.ca} 55.71918 0.52759 0.75371 ++ {0.0} {i-1.ca} {787.N} 122.94542 0.49076 0.96658 ++ {0.0} {i.n} 0.0 37.1724 1 {} 0 27 {786.H} 8.42681 0.03346 0.11089 ++ {0.0} {i.hn} {785.ca} 55.47964 0.52888 1.15138 ++ {0.0} {i-1.ca} {786.N} 122.20065 0.51111 1.64837 ++ {0.0} {i.n} 0.0 40.6528 1 {} 0 28 {814.H} 8.20618 0.04899 0.11321 ++ {0.0} {i.hn} {813.ca} 59.54551 0.50111 1.06265 ++ {0.0} {i-1.ca} {814.N} 122.54881 0.47823 0.91333 ++ {0.0} {i.n} 0.0 12.5504 1 {} 0 29 {792.H} 7.86713 0.04179 0.11821 ++ {0.0} {i.hn} {791.ca} 56.37608 0.55879 1.00721 ++ {0.0} {i-1.ca} {792.N} 122.07550 0.49131 0.90653 ++ {0.0} {i.n} 0.0 7.3077 1 {} 0 30 {883.H} 7.75518 0.04192 0.13532 ++ {0.0} {i.hn} {882.CA} 56.30790 0.55907 1.36012 ++ {0.0} {i-1.ca} {883.N} 122.01595 0.46421 0.88125 ++ {0.0} {i.n} 0.0 11.1384 1 {} 0 31 {797.H} 6.86071 0.03218 0.09408 ++ {0.0} {i.hn} {796.CA} 56.09712 0.54240 1.23265 ++ {0.0} {i-1.ca} {797.N} 121.53677 0.48877 0.94604 ++ {0.0} {i.n} 0.0 17.5577 1 {} 0 32 {828.H} 8.69835 0.04183 0.11825 ++ {0.0} {i.hn} {} 58.47672 0.55620 1.29556 ++ {0.0} {i-1.ca} {828.N} 121.01505 0.46612 0.89353 ++ {0.0} {i.n} 0.0 13.6267 1 {} 0 33 {824.H} 8.70143 0.03531 0.11815 ++ {0.0} {i.hn} {} 59.73284 0.50733 1.09315 ++ {0.0} {i-1.ca} {824.N} 120.02586 0.47626 0.90938 ++ {0.0} {i.n} 0.0 12.4940 1 {} 0 34 {803.H} 8.83277 0.04139 0.12537 ++ {0.0} {i.hn} {802.CA} 56.49714 0.49439 1.02194 ++ {0.0} {i-1.ca} {803.N} 120.92758 0.50768 0.94604 ++ {0.0} {i.n} 0.0 8.2887 1 {} 0 35 {798.H} 8.88384 0.03857 0.11712 ++ {0.0} {i.hn} {797.ca} 51.16600 0.54627 1.06613 ++ {0.0} {i-1.ca} {798.N} 120.64040 0.49654 0.91401 ++ {0.0} {i.n} 0.0 7.1066 1 {} 0 36 {804.H} 8.98602 0.03722 0.10645 ++ {0.0} {i.hn} {803.CA} 50.16374 0.54745 1.03248 ++ {0.0} {i-1.ca} {804.N} 119.61662 0.50052 0.93607 ++ {0.0} {i.n} 0.0 8.7204 1 {} 0 37 {811.H} 8.65123 0.03696 0.09342 ++ {0.0} {i.hn} {810.ca} 59.15086 0.55060 1.12184 ++ {0.0} {i-1.ca} {811.N} 119.49768 0.49255 0.93816 ++ {0.0} {i.n} 0.0 11.8749 1 {} 0 38 {822.H} 8.40421 0.04139 0.18804 ++ {0.0} {i.hn} {821.CA} 57.80010 0.54590 1.45027 ++ {0.0} {i-1.ca} {822.N} 119.54182 0.47741 0.92794 ++ {0.0} {i.n} 0.0 20.1025 1 {} 0 39 {823.H} 8.22131 0.04069 0.10212 ++ {0.0} {i.hn} {822.ca} 60.29530 0.48499 0.93825 ++ {0.0} {i-1.ca} {823.N} 120.38090 0.49810 0.93168 ++ {0.0} {i.n} 0.0 8.7364 1 {} 0 40 {826.H} 7.98359 0.03807 0.12128 ++ {0.0} {i.hn} {825.CA} 59.17160 0.57376 1.15462 ++ {0.0} {i-1.ca} {826.N} 120.01388 0.48637 0.93745 ++ {0.0} {i.n} 0.0 15.5986 1 {} 0 41 {890.H} 8.30156 0.04116 0.11024 ++ {0.0} {i.hn} {} 58.22546 0.53965 1.11362 ++ {0.0} {i-1.ca} {890.N} 119.47692 0.47994 0.90937 ++ {0.0} {i.n} 0.0 10.7513 1 {} 0 42 {856.H} 8.26565 0.05147 0.12183 ++ {0.0} {i.hn} {855.CA} 55.68172 0.49355 1.01946 ++ {0.0} {i-1.ca} {856.N} 119.51102 0.48991 0.91977 ++ {0.0} {i.n} 0.0 9.2329 1 {} 0 43 {895.H} 7.68978 0.03453 0.14867 ++ {0.0} {i.hn} {894.ca} 63.55033 0.63544 1.24646 ++ {0.0} {i-1.ca} {895.N} 120.97038 0.48586 0.92416 ++ {0.0} {i.n} 0.0 11.5611 1 {} 0 44 {893.H} 7.81367 0.03508 0.09300 ++ {0.0} {i.hn} {892.ca} 61.12737 0.57385 0.81978 ++ {0.0} {i-1.ca} {893.N} 120.01957 0.49776 0.95944 ++ {0.0} {i.n} 0.0 15.6181 1 {} 0 45 {806.H} 7.75492 0.03811 0.15037 ++ {0.0} {i.hn} {805.ca} 60.06577 0.50682 1.19198 ++ {0.0} {i-1.ca} {806.N} 120.02156 0.49020 0.95097 ++ {0.0} {i.n} 0.0 18.8476 1 {} 0 46 {885.H} 7.59991 0.03401 0.11750 ++ {0.0} {i.hn} {884.CA} 60.43910 0.50421 1.23363 ++ {0.0} {i-1.ca} {885.N} 119.98496 0.47563 0.90382 ++ {0.0} {i.n} 0.0 11.3472 1 {} 0 47 {836.H} 7.75303 0.03990 0.15312 ++ {0.0} {i.hn} {835.ca} 57.69837 0.54304 1.33504 ++ {0.0} {i-1.ca} {836.N} 120.96777 0.48740 0.94788 ++ {0.0} {i.n} 0.0 20.4872 1 {} 0 48 {806.H} 7.75179 0.02775 0.02682 ++ {0.0} {i.hn} {} 56.76064 0.39427 0.38508 ++ {0.0} {i-1.ca} {806.N} 119.47256 0.38666 0.37507 ++ {0.0} {i.n} 0.0 1.0988 1 {} 0 49 {886.H} 7.17508 0.04289 0.12127 ++ {0.0} {i.hn} {} 58.72679 0.53274 1.03551 ++ {0.0} {i-1.ca} {886.N} 120.03372 0.49669 0.92337 ++ {0.0} {i.n} 0.0 8.0292 1 {} 0 50 {845.H} 6.68447 0.04175 0.13572 ++ {0.0} {i.hn} {844.ca} 53.18485 0.55016 1.15809 ++ {0.0} {i-1.ca} {845.N} 120.02127 0.50276 0.96725 ++ {0.0} {i.n} 0.0 14.8663 1 {} 0 51 {842.H} 9.44009 0.04117 0.10769 ++ {0.0} {i.hn} {841.ca} 44.64754 0.59372 1.11128 ++ {0.0} {i-1.ca} {842.N} 119.00085 0.49504 0.92706 ++ {0.0} {i.n} 0.0 8.8910 1 {} 0 52 {801.H} 9.17289 0.06175 0.11198 ++ {0.0} {i.hn} {800.ca} 55.09548 0.46594 0.82799 ++ {0.0} {i-1.ca} {801.N} 119.01857 0.49442 0.86748 ++ {0.0} {i.n} 0.0 4.6106 1 {} 0 53 {870.H} 9.04675 0.03210 0.08322 ++ {0.0} {i.hn} {869.ca} 53.33572 0.58004 1.01737 ++ {0.0} {i-1.ca} {870.N} 119.13204 0.49237 0.90022 ++ {0.0} {i.n} 0.0 6.5932 1 {} 0 54 {849.H} 8.83825 0.05062 0.13479 ++ {0.0} {i.hn} {848.ca} 61.29679 0.55049 1.16958 ++ {0.0} {i-1.ca} {849.N} 117.96214 0.49204 0.94268 ++ {0.0} {i.n} 0.0 13.4524 1 {} 0 55 {869.H} 8.89865 0.05692 0.13255 ++ {0.0} {i.hn} {868.ca} 55.26468 0.62284 1.15103 ++ {0.0} {i-1.ca} {869.N} 118.53661 0.50126 0.93386 ++ {0.0} {i.n} 0.0 8.2619 1 {} 0 56 {862.H} 8.95574 0.03747 0.08418 ++ {0.0} {i.hn} {} 53.69902 0.54413 1.15031 ++ {0.0} {i-1.ca} {862.N} 117.53497 0.50908 0.92476 ++ {0.0} {i.n} 0.0 6.1688 1 {} 0 57 {887.H} 8.40704 0.03527 0.13419 ++ {0.0} {i.hn} {886.CA} 59.48799 0.42813 0.92266 ++ {0.0} {i-1.ca} {887.N} 119.01743 0.45745 0.87192 ++ {0.0} {i.n} 0.0 12.0453 1 {} 0 58 {791.H} 8.35190 0.05122 0.19975 ++ {0.0} {i.hn} {790.ca} 58.02576 0.50781 1.13947 ++ {0.0} {i-1.ca} {791.N} 118.02146 0.52477 1.38524 ++ {0.0} {i.n} 0.0 20.2654 1 {} 0 59 {871.H} 8.23187 0.03932 0.12092 ++ {0.0} {i.hn} {} 65.15466 0.54082 1.02581 ++ {0.0} {i-1.ca} {871.N} 118.00009 0.48680 0.93863 ++ {0.0} {i.n} 0.0 15.7595 1 {} 0 60 {867.H} 8.14700 0.05575 0.07965 ++ {0.0} {i.hn} {} 62.85384 0.51296 1.01999 ++ {0.0} {i-1.ca} {867.N} 117.66841 0.53810 0.98847 ++ {0.0} {i.n} 0.0 6.9417 1 {} 0 61 {813.H} 8.09504 0.04446 0.14524 ++ {0.0} {i.hn} {812.ca} 63.04337 0.50782 1.06587 ++ {0.0} {i-1.ca} {813.N} 117.46432 0.49824 0.94341 ++ {0.0} {i.n} 0.0 10.6262 1 {} 0 62 {825.H} 8.30221 0.03800 0.14299 ++ {0.0} {i.hn} {824.ca} 61.03257 0.55055 1.08760 ++ {0.0} {i-1.ca} {825.N} 118.01512 0.48858 0.93987 ++ {0.0} {i.n} 0.0 14.8270 1 {} 0 63 {816.H} 8.03265 0.03590 0.13410 ++ {0.0} {i.hn} {815.ca} 60.57807 0.58926 1.08593 ++ {0.0} {i-1.ca} {816.N} 117.96600 0.48212 0.90226 ++ {0.0} {i.n} 0.0 8.8031 1 {} 0 64 {817.H} 7.82092 0.03953 0.18084 ++ {0.0} {i.hn} {816.ca} 66.55128 0.57872 0.82674 ++ {0.0} {i-1.ca} {817.N} 117.51047 0.49697 0.95873 ++ {0.0} {i.n} 0.0 15.9756 1 {} 0 65 {810.H} 7.60948 0.03561 0.08513 ++ {0.0} {i.hn} {809.CA} 59.82239 0.44216 1.09681 ++ {0.0} {i-1.ca} {810.N} 119.17661 0.47280 0.87196 ++ {0.0} {i.n} 0.0 7.2665 1 {} 0 66 {818.H} 7.82870 0.03414 0.12528 ++ {0.0} {i.hn} {817.CA} 59.18306 0.50593 1.00863 ++ {0.0} {i-1.ca} {818.N} 118.36799 0.48848 0.92799 ++ {0.0} {i.n} 0.0 11.2904 1 {} 0 67 {795.H} 7.90005 0.04007 0.12705 ++ {0.0} {i.hn} {794.CA} 58.71143 0.69403 0.99147 ++ {0.0} {i-1.ca} {795.N} 118.02773 0.49582 0.93990 ++ {0.0} {i.n} 0.0 10.8466 1 {} 0 68 {889.H} 7.88993 0.05086 0.07965 ++ {0.0} {i.hn} {888.CA} 59.38718 0.46868 0.85820 ++ {0.0} {i-1.ca} {889.N} 117.97461 0.48988 0.92820 ++ {0.0} {i.n} 0.0 10.7541 1 {} 0 69 {889.H} 7.88199 0.04958 0.16115 ++ {0.0} {i.hn} {888.ca} 59.32869 0.50828 1.15954 ++ {0.0} {i-1.ca} {889.N} 118.01293 0.49111 0.94501 ++ {0.0} {i.n} 0.0 14.9400 1 {} 0 70 {896.H} 7.76692 0.03659 0.11031 ++ {0.0} {i.hn} {895.CA} 57.67612 0.46932 1.11451 ++ {0.0} {i-1.ca} {896.N} 119.03657 0.49218 0.95346 ++ {0.0} {i.n} 0.0 18.0232 1 {} 0 71 {873.H} 7.88127 0.03916 0.11490 ++ {0.0} {i.hn} {872.CA} 55.11618 0.53794 1.13815 ++ {0.0} {i-1.ca} {873.N} 117.44776 0.49398 0.91978 ++ {0.0} {i.n} 0.0 8.1991 1 {} 0 72 {881.H} 9.14327 0.05343 0.14945 ++ {0.0} {i.hn} {880.ca} 59.39541 0.55243 0.97412 ++ {0.0} {i-1.ca} {881.N} 115.99986 0.49498 0.91580 ++ {0.0} {i.n} 0.0 7.5534 1 {} 0 73 {821.H} 8.80942 0.03637 0.11924 ++ {0.0} {i.hn} {820.CA} 52.42083 0.51530 0.97852 ++ {0.0} {i-1.ca} {821.N} 116.19868 0.52077 0.94516 ++ {0.0} {i.n} 0.0 6.1152 1 {} 0 74 {884.H} 8.38331 0.03516 0.13567 ++ {0.0} {i.hn} {883.ca} 61.58804 0.51937 1.16158 ++ {0.0} {i-1.ca} {884.N} 115.51151 0.47926 0.92115 ++ {0.0} {i.n} 0.0 14.5189 1 {} 0 75 {868.H} 8.59568 0.04453 0.13442 ++ {0.0} {i.hn} {867.CA} 54.68490 0.60841 1.14578 ++ {0.0} {i-1.ca} {868.N} 115.45130 0.48847 0.93298 ++ {0.0} {i.n} 0.0 12.5784 1 {} 0 76 {848.H} 8.58002 0.03188 0.13298 ++ {0.0} {i.hn} {847.ca} 43.75978 0.52609 1.22171 ++ {0.0} {i-1.ca} {848.N} 116.02329 0.49540 0.95637 ++ {0.0} {i.n} 0.0 16.2854 1 {} 0 77 {835.H} 8.17325 0.04050 0.13101 ++ {0.0} {i.hn} {834.CA} 59.60717 0.52338 1.04788 ++ {0.0} {i-1.ca} {835.N} 116.59693 0.50795 0.96111 ++ {0.0} {i.n} 0.0 10.4917 1 {} 0 78 {888.H} 7.64137 0.04253 0.15621 ++ {0.0} {i.hn} {887.CA} 58.82559 0.59446 1.24027 ++ {0.0} {i-1.ca} {888.N} 116.99426 0.47264 0.91115 ++ {0.0} {i.n} 0.0 15.6715 1 {} 0 79 {820.H} 7.44409 0.04942 0.15913 ++ {0.0} {i.hn} {819.ca} 61.50354 0.58364 1.14445 ++ {0.0} {i-1.ca} {820.N} 115.55730 0.49705 0.93876 ++ {0.0} {i.n} 0.0 10.1637 1 {} 0 80 {872.H} 7.30635 0.03877 0.14106 ++ {0.0} {i.hn} {871.ca} 60.08707 0.54017 1.03742 ++ {0.0} {i-1.ca} {872.N} 115.52191 0.49742 0.94184 ++ {0.0} {i.n} 0.0 10.6221 1 {} 0 81 {796.H} 7.16833 0.05667 0.11329 ++ {0.0} {i.hn} {795.ca} 58.36193 0.48994 1.02830 ++ {0.0} {i-1.ca} {796.N} 115.33124 0.49741 0.91530 ++ {0.0} {i.n} 0.0 7.0791 1 {} 0 82 {809.H} 6.42130 0.05056 0.11807 ++ {0.0} {i.hn} {808.ca} 61.25224 0.54843 1.07235 ++ {0.0} {i-1.ca} {809.N} 116.51692 0.49926 0.93603 ++ {0.0} {i.n} 0.0 9.0415 1 {} 0 83 {831.H} 8.01256 0.04042 0.08991 ++ {0.0} {i.hn} {830.ca} 60.42960 0.57085 1.02749 ++ {0.0} {i-1.ca} {831.N} 114.71149 0.52788 0.95598 ++ {0.0} {i.n} 0.0 5.9878 1 {} 0 84 {834.H} 8.06271 0.04649 0.19292 ++ {0.0} {i.hn} {833.ca} 45.37461 0.51542 1.07432 ++ {0.0} {i-1.ca} {834.N} 114.92496 0.50097 0.95559 ++ {0.0} {i.n} 0.0 12.2330 1 {} 0 85 {897.H} 7.78912 0.03776 0.11462 ++ {0.0} {i.hn} {} 56.92109 0.52670 1.15797 ++ {0.0} {i-1.ca} {897.N} 114.00984 0.49856 0.97895 ++ {0.0} {i.n} 0.0 31.0672 1 {} 0 86 {802.H} 7.44870 0.03694 0.10791 ++ {0.0} {i.hn} {801.CA} 58.08213 0.55604 1.21642 ++ {0.0} {i-1.ca} {802.N} 114.49638 0.49930 0.97225 ++ {0.0} {i.n} 0.0 21.4381 1 {} 0 87 {794.H} 7.43143 0.04440 0.14402 ++ {0.0} {i.hn} {} 58.19278 0.45110 0.85657 ++ {0.0} {i-1.ca} {794.N} 113.47943 0.44547 0.81526 ++ {0.0} {i.n} 0.0 6.6613 1 {} 0 88 {819.H} 7.25001 0.05188 0.16154 ++ {0.0} {i.hn} {} 58.47309 0.59942 1.20560 ++ {0.0} {i-1.ca} {819.N} 113.48103 0.48823 0.94014 ++ {0.0} {i.n} 0.0 15.2096 1 {} 0 89 {844.H} 7.14972 0.05063 0.18939 ++ {0.0} {i.hn} {843.ca} 55.22412 0.51860 1.02989 ++ {0.0} {i-1.ca} {844.N} 114.61366 0.52506 0.99106 ++ {0.0} {i.n} 0.0 10.0620 1 {} 0 90 {874.H} 7.09470 0.04446 0.13617 ++ {0.0} {i.hn} {} 54.78115 0.60138 1.36245 ++ {0.0} {i-1.ca} {874.N} 114.49065 0.49466 0.93555 ++ {0.0} {i.n} 0.0 10.4104 1 {} 0 91 {833.H} 8.55355 0.04059 0.14661 ++ {0.0} {i.hn} {} 61.63454 0.51654 1.04231 ++ {0.0} {i-1.ca} {833.N} 111.99570 0.49918 0.94811 ++ {0.0} {i.n} 0.0 11.2420 1 {} 0 92 {847.H} 8.60882 0.04157 0.15290 ++ {0.0} {i.hn} {846.ca} 53.92225 0.53157 1.04546 ++ {0.0} {i-1.ca} {847.N} 112.50832 0.47586 0.90460 ++ {0.0} {i.n} 0.0 11.4298 1 {} 0 93 {808.H} 7.65978 0.04841 0.14634 ++ {0.0} {i.hn} {807.CA} 59.45196 0.55727 1.09262 ++ {0.0} {i-1.ca} {808.N} 111.48563 0.49532 0.94917 ++ {0.0} {i.n} 0.0 13.5154 1 {} 0 94 {784.H} 8.61536 0.03191 0.15466 ++ {0.0} {i.hn} {} 58.47096 0.52678 0.75255 ++ {0.0} {i-1.ca} {784.N} 110.99648 0.50782 1.78379 ++ {0.0} {i.n} 0.0 58.6817 1 {} 0 95 {901.H} 8.45325 0.05092 0.17672 ++ {0.0} {i.hn} {900.ca} 57.91982 0.57151 0.81645 ++ {0.0} {i-1.ca} {901.N} 111.02946 0.50228 0.99347 ++ {0.0} {i.n} 0.0 51.2724 1 {} 0 96 {899.H} 8.38165 0.04413 0.14843 ++ {0.0} {i.hn} {} 57.02688 0.49498 1.11508 ++ {0.0} {i-1.ca} {899.N} 109.40448 0.49824 0.97919 ++ {0.0} {i.n} 0.0 32.6286 1 {} 0 97 {894.H} 7.74098 0.04064 0.12178 ++ {0.0} {i.hn} {893.ca} 54.69447 0.52987 1.09038 ++ {0.0} {i-1.ca} {894.N} 109.91899 0.49255 0.91683 ++ {0.0} {i.n} 0.0 8.1644 1 {} 0 98 {840.H} 8.61182 0.03387 0.11725 ++ {0.0} {i.hn} {839.ca} 65.60081 0.49503 0.96434 ++ {0.0} {i-1.ca} {840.N} 107.93080 0.49194 0.93179 ++ {0.0} {i.n} 0.0 10.6889 1 {} 0 99 {841.H} 7.90906 0.03646 0.13488 ++ {0.0} {i.hn} {840.ca} 44.49598 0.54969 1.09785 ++ {0.0} {i-1.ca} {841.N} 108.01232 0.49866 0.95778 ++ {0.0} {i.n} 0.0 14.2715 1 {} 0 100 {850.H} 7.50053 0.04610 0.12878 ++ {0.0} {i.hn} {849.ca} 52.58043 0.64291 1.31551 ++ {0.0} {i-1.ca} {850.N} 107.97043 0.49563 0.97365 ++ {0.0} {i.n} 0.0 31.8400 1 {} 0 101 {860.H} 7.75759 0.04392 0.08829 ++ {0.0} {i.hn} {859.CA} 60.12096 0.51258 0.79934 ++ {0.0} {i-1.ca} {860.N} 107.14252 0.51890 0.85512 ++ {0.0} {i.n} 0.0 3.2146 1 {} 0 102 {832.H} 8.38498 0.03883 0.08957 ++ {0.0} {i.hn} {831.CA} 65.73335 0.52381 0.90177 ++ {0.0} {i-1.ca} {832.N} 103.04731 0.51097 0.91699 ++ {0.0} {i.n} 0.0 5.5096 1 {} 0 103 {805.H} 6.86288 0.04944 0.16720 ++ {0.0} {i.hn} {804.CA} 58.27880 0.56805 1.04235 ++ {0.0} {i-1.ca} {805.N} 99.79002 0.50216 0.94165 ++ {0.0} {i.n} 0.0 9.0692 1 {} 0 104 {785.H} 8.23816 0.04631 0.10241 ++ {0.0} {i.hn} {784.ca} 45.35987 0.43139 0.92689 ++ {0.0} {i-1.ca} {785.N} 120.01336 0.49570 0.98637 ++ {0.0} {i.n} 0.0 111.6344 1 {} 0 105 {902.H} 8.15924 0.02982 0.07965 ++ {0.0} {i.hn} {901.CA} 45.43557 0.48484 1.05971 ++ {0.0} {i-1.ca} {902.N} 120.00973 0.49101 0.97661 ++ {0.0} {i.n} 0.0 102.9395 1 {} 0 106 {900.H} 8.11673 0.02389 0.03414 ++ {0.0} {i.hn} {899.ca} 45.32261 0.51529 1.86505 ++ {0.0} {i-1.ca} {900.N} 120.02442 0.49909 0.98961 ++ {0.0} {i.n} 0.0 65.8809 1 {} 0 107 {863.H} 7.83381 0.03800 0.02743 ++ {0.0} {i.hn} {} 58.95714 0.23991 0.34274 ++ {0.0} {i-1.ca} {863.N} 111.51191 0.41738 0.27688 ++ {0.0} {i.n} 0.0 0.4335 1 {} 0 108 {892.H} 7.68318 0.04958 0.16115 ++ {0.0} {i.hn} {891.CA} 58.37685 0.50828 1.15954 ++ {0.0} {i-1.ca} {892.N} 118.01293 0.49111 0.94501 ++ {0.0} {i.n} 0.0 14.9400 1 {} 0 109 {882.H} 7.38568 0.04373 0.12008 ++ {0.0} {i.hn} {881.CA} 56.94841 0.55179 1.28867 ++ {0.0} {i-1.ca} {882.N} 112.59883 0.55318 1.05527 ++ {0.0} {i.n} 0.0 9.8019 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(N) 1 . 3061 Hz . . . . . . 27477 7 2 . . C 13 CA 1 . 4500 Hz . . . . . . 27477 7 3 . . N 15 (H)N 1 . 1950 Hz . . . . . . 27477 7 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Method_ID _Spectral_peak_software.Method_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $NMRView . . 27477 7 stop_ save_ save_hncacb _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode hncacb _Spectral_peak_list.Entry_ID 27477 _Spectral_peak_list.ID 8 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 10 _Spectral_peak_list.Experiment_name '3D HNCACB' _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 . _Spectral_peak_list.Assigned_chem_shift_list_label . _Spectral_peak_list.Details . _Spectral_peak_list.Text_data_format text _Spectral_peak_list.Text_data ; label dataset sw sf HN C13 N15 Itch-Clobe_hncacb.nv 3061.7199707 10856.2001953 1949.98303223 599.293029785 150.697998047 60.733001709 HN.L HN.P HN.W HN.B HN.E HN.J HN.U C13.L C13.P C13.W C13.B C13.E C13.J C13.U N15.L N15.P N15.W N15.B N15.E N15.J N15.U vol int stat comment flag0 0 {876.H} 9.35153 0.03847 0.06546 ++ {0.0} {i.hn} {875.ca} 52.99801 1.09950 1.60224 ++ {0.0} {i-1.ca} {876.N} 130.04826 0.47736 0.74563 ++ {0.0} {i.n} 0.0 3.7048 1 {} 0 1 {875.H} 9.11976 0.04624 0.05955 ++ {0.0} {i.hn} {} 53.21243 1.25972 1.45658 ++ {0.0} {i,i-1.ca} {875.N} 129.51407 0.45079 0.55928 ++ {0.0} {i.n} 0.0 2.1371 1 {} 0 2 {789.H} 9.21235 0.04096 0.05315 ++ {0.0} {i.hn} {788.ca} 61.74063 1.07634 1.34488 ++ {0.0} {i-1.ca} {789.N} 129.05217 0.48749 0.64193 ++ {0.0} {i.n} 0.0 2.3754 1 {} 0 3 {903.H} 8.12938 0.03500 0.09059 ++ {0.0} {i.hn} {903.ca} 58.18995 1.26641 1.80915 ++ {0.0} {i.ca} {903.N} 127.40843 0.50571 0.99658 ++ {0.0} {i.n} 0.0 55.3228 1 {} 0 4 {903.H} 8.13019 0.03366 0.07136 ++ {0.0} {i.hn} {902.ca} 55.74105 1.24967 2.12405 ++ {0.0} {i-1.ca} {903.N} 127.40030 0.50037 0.96435 ++ {0.0} {i.n} 0.0 22.3199 1 {} 0 5 {857.H} 9.43237 0.03728 0.06384 ++ {0.0} {i.hn} {857.ca} 53.20832 0.99542 1.40126 ++ {0.0} {i.ca} {857.N} 128.54596 0.50132 0.77063 ++ {0.0} {i.n} 0.0 3.5065 1 {} 0 6 {789.H} 9.21206 0.04721 0.08818 ++ {0.0} {i.hn} {789.ca} 53.41013 1.09031 1.59727 ++ {0.0} {i.ca} {789.N} 129.04134 0.55100 0.84831 ++ {0.0} {i.n} 0.0 3.5247 1 {} 0 7 {852.H} 8.43339 0.03908 0.04437 ++ {0.0} {i.hn} {851.CA} 64.60186 1.08120 1.21334 ++ {0.0} {i-1.ca} {852.N} 125.32076 0.46309 0.53558 ++ {0.0} {i.n} 0.0 1.9240 1 {} 0 8 {807.H} 9.10462 0.03988 0.06485 ++ {0.0} {i.hn} {} 59.71421 1.36988 1.80324 ++ {0.0} {i.ca} {807.N} 126.48750 0.49391 0.68081 ++ {0.0} {i.n} 0.0 2.6107 1 {} 0 9 {790.H} 8.75951 0.03473 0.05675 ++ {0.0} {i.hn} {790.ca} 58.09757 1.28146 1.78753 ++ {0.0} {i.ca} {790.N} 126.96918 0.52695 0.78901 ++ {0.0} {i.n} 0.0 3.2283 1 {} 0 10 {853.H} 8.52078 0.03616 0.08029 ++ {0.0} {i.hn} {853.CA} 58.13979 1.07602 1.75495 ++ {0.0} {i.ca} {853.N} 127.02152 0.53764 0.92437 ++ {0.0} {i.n} 0.0 5.7814 1 {} 0 11 {853.H} 8.51790 0.03151 0.03693 ++ {0.0} {i.hn} {852.CA} 55.57731 1.13707 1.32568 ++ {0.0} {i-1.ca} {853.N} 127.01051 0.48595 0.59268 ++ {0.0} {i.n} 0.0 2.0796 1 {} 0 12 {852.H} 8.43362 0.04956 0.06269 ++ {0.0} {i.hn} {852.CA} 55.58471 1.08387 1.39879 ++ {0.0} {i.ca} {852.N} 125.36635 0.46620 0.63540 ++ {0.0} {i.n} 0.0 2.5473 1 {} 0 13 {790.H} 8.76344 0.04539 0.05690 ++ {0.0} {i.hn} {789.ca} 53.41338 1.02349 1.19094 ++ {0.0} {i-1.ca} {790.N} 126.88670 0.53119 0.64440 ++ {0.0} {i.n} 0.0 2.0623 1 {} 0 14 {877.H} 9.01590 0.03482 0.03384 ++ {0.0} {i.hn} {876.ca} 52.94053 0.58807 0.84010 ++ {0.0} {i-1.ca} {877.N} 127.08954 0.41110 0.39866 ++ {0.0} {i.n} 0.0 1.5752 1 {} 0 15 {837.H} 8.29043 0.03812 0.06617 ++ {0.0} {i.hn} {836.ca} 55.05425 1.03750 1.72710 ++ {0.0} {i-1.ca} {837.N} 125.50260 0.48677 0.83104 ++ {0.0} {i.n} 0.0 5.5435 1 {} 0 16 {837.H} 8.28916 0.04051 0.10315 ++ {0.0} {i.hn} {837.ca} 51.84366 1.05641 2.03501 ++ {0.0} {i.ca} {837.N} 125.51130 0.48711 0.90571 ++ {0.0} {i.n} 0.0 11.5399 1 {} 0 17 {843.H} 9.36109 0.03661 0.03658 ++ {0.0} {i.hn} {842.ca} 63.25869 1.11062 1.10993 ++ {0.0} {i-1.ca} {843.N} 123.60176 0.61090 0.61040 ++ {0.0} {i.n} 0.0 1.6215 1 {} 0 18 {880.H} 8.29955 0.04084 0.06755 ++ {0.0} {i.hn} {} 60.64677 1.07201 1.58213 ++ {0.0} {i-1.ca} {880.N} 124.14956 1.36800 1.81771 ++ {0.0} {i.n} 0.0 5.1191 1 {} 0 19 {843.H} 9.36266 0.03934 0.07315 ++ {0.0} {i.hn} {843.ca} 55.26134 1.12176 1.79682 ++ {0.0} {i.ca} {843.N} 123.67892 0.48233 0.81785 ++ {0.0} {i.n} 0.0 5.3312 1 {} 0 20 {846.H} 9.03588 0.04164 0.05707 ++ {0.0} {i.hn} {845.ca} 56.84633 1.13612 1.42519 ++ {0.0} {i-1.ca} {846.N} 123.55011 0.45970 0.60412 ++ {0.0} {i.n} 0.0 2.3662 1 {} 0 21 {788.H} 8.40378 0.03319 0.07848 ++ {0.0} {i.hn} {} 56.06298 0.97382 1.72725 ++ {0.0} {i-1.ca} {788.N} 124.10490 0.40687 0.71693 ++ {0.0} {i.n} 0.0 6.8200 1 {} 0 22 {880.H} 8.29169 0.03752 0.06693 ++ {0.0} {i.hn} {880.CA} 59.43459 1.14085 1.73652 ++ {0.0} {i.ca} {880.N} 123.98193 0.48876 0.80647 ++ {0.0} {i.n} 0.0 4.6373 1 {} 0 23 {846.H} 9.03146 0.04280 0.08034 ++ {0.0} {i.hn} {846.CA} 53.93359 1.03164 1.66127 ++ {0.0} {i.ca} {846.N} 123.55745 0.51136 0.86264 ++ {0.0} {i.n} 0.0 5.1841 1 {} 0 24 {839.H} 8.68746 0.04031 0.09506 ++ {0.0} {i.hn} {839.ca} 65.60897 1.09055 1.89592 ++ {0.0} {i.ca} {839.N} 123.04962 0.49773 0.88668 ++ {0.0} {i.n} 0.0 7.4245 1 {} 0 25 {839.H} 8.68688 0.04206 0.08144 ++ {0.0} {i.hn} {838.CA} 61.98473 1.12539 1.82301 ++ {0.0} {i-1.ca} {839.N} 123.04028 0.51704 0.90206 ++ {0.0} {i.n} 0.0 6.3551 1 {} 0 26 {815.H} 8.74133 0.03949 0.06246 ++ {0.0} {i.hn} {815.ca} 60.51773 1.08341 1.54772 ++ {0.0} {i.ca} {815.N} 122.83751 0.50140 0.73959 ++ {0.0} {i.n} 0.0 3.0915 1 {} 0 27 {830.H} 8.82779 0.03661 0.12516 ++ {0.0} {i.hn} {830.ca} 60.47742 1.15576 1.84675 ++ {0.0} {i.ca} {830.N} 122.52128 0.52097 0.90516 ++ {0.0} {i.n} 0.0 6.1810 1 {} 0 28 {898.H} 8.38717 0.03475 0.06900 ++ {0.0} {i.hn} {897.ca} 62.67023 1.15387 1.83258 ++ {0.0} {i-1.ca} {898.N} 123.08817 0.58167 0.98702 ++ {0.0} {i.n} 0.0 5.3536 1 {} 0 29 {812.H} 8.46920 0.04245 0.08921 ++ {0.0} {i.hn} {812.ca} 63.07538 1.11879 1.84987 ++ {0.0} {i.ca} {812.N} 122.50918 0.49228 0.81967 ++ {0.0} {i.n} 0.0 4.8447 1 {} 0 30 {883.H} 7.75625 0.04346 0.08699 ++ {0.0} {i.hn} {883.ca} 61.55011 1.11098 1.71044 ++ {0.0} {i.ca} {883.N} 122.02763 0.49792 0.80911 ++ {0.0} {i.n} 0.0 4.3275 1 {} 0 31 {854.H} 9.40579 0.05637 0.09213 ++ {0.0} {i.hn} {} 58.66633 1.50119 2.19848 ++ {0.0} {i.ca} {854.N} 123.01012 0.50594 0.75735 ++ {0.0} {i.n} 0.0 3.2257 1 {} 0 32 {800.H} 9.12387 0.04014 0.07340 ++ {0.0} {i.hn} {} 55.42972 1.47798 2.08828 ++ {0.0} {i.ca} {800.N} 122.95536 0.48612 0.76700 ++ {0.0} {i.n} 0.0 3.8436 1 {} 0 33 {829.H} 8.78216 0.05611 0.10241 ++ {0.0} {i.hn} {828.CA} 59.03501 1.37167 1.95953 ++ {0.0} {i-1.ca} {829.N} 123.05612 0.53050 0.95882 ++ {0.0} {i.n} 0.0 8.4252 1 {} 0 34 {787.H} 8.38281 0.03179 0.15420 ++ {0.0} {i.hn} {787.CA} 56.22929 1.66988 2.38555 ++ {0.0} {i.ca} {787.N} 122.96800 0.85403 3.08959 ++ {0.0} {i.n} 0.0 40.0180 1 {} 0 35 {812.H} 8.47002 0.04147 0.05486 ++ {0.0} {i.hn} {811.ca} 57.69498 1.19666 1.54348 ++ {0.0} {i-1.ca} {812.N} 122.53436 0.54120 0.70490 ++ {0.0} {i.n} 0.0 2.3265 1 {} 0 36 {786.H} 8.42573 0.03817 0.18952 ++ {0.0} {i.hn} {785.CA} 55.65516 1.06698 1.52425 ++ {0.0} {i-1.ca} {786.N} 122.20057 0.52427 2.07563 ++ {0.0} {i.n} 0.0 49.8218 1 {} 0 37 {799.H} 8.33390 0.04421 0.06101 ++ {0.0} {i.hn} {798.CA} 59.12930 1.02025 1.35332 ++ {0.0} {i-1.ca} {799.N} 121.53460 0.47644 0.67457 ++ {0.0} {i.n} 0.0 2.7781 1 {} 0 38 {855.H} 8.48353 0.04084 0.04944 ++ {0.0} {i.hn} {854.CA} 58.82355 1.16273 1.34567 ++ {0.0} {i-1.ca} {855.N} 121.55006 0.50296 0.62794 ++ {0.0} {i.n} 0.0 2.1594 1 {} 0 39 {799.H} 8.33392 0.04372 0.08920 ++ {0.0} {i.hn} {799.CA} 55.90220 1.08918 1.90450 ++ {0.0} {i.ca} {799.N} 121.54205 0.49249 0.88261 ++ {0.0} {i.n} 0.0 7.8069 1 {} 0 40 {855.H} 8.48649 0.03979 0.07965 ++ {0.0} {i.hn} {855.CA} 55.67443 1.13141 1.71395 ++ {0.0} {i.ca} {855.N} 121.62666 0.49013 0.82067 ++ {0.0} {i.n} 0.0 4.9836 1 {} 0 41 {830.H} 8.82913 0.05136 0.09797 ++ {0.0} {i.hn} {} 59.07956 1.26833 2.08278 ++ {0.0} {i-1.ca} {830.N} 122.54428 0.49359 0.90004 ++ {0.0} {i.n} 0.0 9.1909 1 {} 0 42 {792.H} 7.86351 0.03947 0.07440 ++ {0.0} {i.hn} {792.CA} 57.24612 1.29411 1.84614 ++ {0.0} {i.ca} {792.N} 122.07802 0.48483 0.77665 ++ {0.0} {i.n} 0.0 4.0763 1 {} 0 43 {792.H} 7.86234 0.04217 0.06586 ++ {0.0} {i.hn} {791.CA} 56.37403 0.92016 1.37942 ++ {0.0} {i-1.ca} {792.N} 122.01780 0.49108 0.74565 ++ {0.0} {i.n} 0.0 3.3696 1 {} 0 44 {797.H} 6.85899 0.03101 0.03969 ++ {0.0} {i.hn} {796.ca} 56.07060 1.12264 1.42921 ++ {0.0} {i-1.ca} {797.N} 121.54042 0.49550 0.65866 ++ {0.0} {i.n} 0.0 2.4195 1 {} 0 45 {797.H} 6.85805 0.03540 0.09871 ++ {0.0} {i.hn} {797.ca} 51.18072 1.22239 2.19518 ++ {0.0} {i.ca} {797.N} 121.53841 0.48512 0.92394 ++ {0.0} {i.n} 0.0 17.0078 1 {} 0 46 {824.H} 8.70157 0.03920 0.08002 ++ {0.0} {i.hn} {824.ca} 61.01220 1.15295 1.90085 ++ {0.0} {i.ca} {824.N} 120.01770 0.50300 0.87196 ++ {0.0} {i.n} 0.0 6.0900 1 {} 0 47 {822.H} 8.40356 0.03904 0.08645 ++ {0.0} {i.hn} {822.CA} 60.29654 1.02383 1.83175 ++ {0.0} {i,i-1.ca} {822.N} 119.54681 0.50181 0.92096 ++ {0.0} {i.n} 0.0 9.8513 1 {} 0 48 {823.H} 8.22317 0.05035 0.09418 ++ {0.0} {i.hn} {823.CA} 59.81218 1.19148 1.98582 ++ {0.0} {i.ca} {823.N} 120.32793 0.48600 0.83414 ++ {0.0} {i.n} 0.0 5.7209 1 {} 0 49 {856.H} 8.26005 0.05382 0.07239 ++ {0.0} {i.hn} {} 55.50703 1.11247 1.49087 ++ {0.0} {i-1.ca} {856.N} 119.52039 0.74208 1.09070 ++ {0.0} {i.n} 0.0 2.8753 1 {} 0 50 {893.H} 7.80868 0.02389 0.03414 ++ {0.0} {i.hn} {} 60.80706 1.52340 1.83386 ++ {0.0} {i,i-1.ca} {893.N} 120.01267 0.46869 0.66702 ++ {0.0} {i.n} 0.0 2.8133 1 {} 0 51 {806.H} 7.75409 0.04078 0.08853 ++ {0.0} {i.hn} {805.CA} 60.21371 1.20032 1.71475 ++ {0.0} {i-1.ca} {806.N} 120.02284 0.48717 0.91267 ++ {0.0} {i.n} 0.0 12.8201 1 {} 0 52 {828.H} 8.69831 0.04479 0.10317 ++ {0.0} {i.hn} {828.ca} 58.88201 1.37936 1.97051 ++ {0.0} {i.ca} {828.N} 121.00613 0.47883 0.86749 ++ {0.0} {i.n} 0.0 8.6167 1 {} 0 53 {798.H} 8.88039 0.04884 0.07308 ++ {0.0} {i.hn} {798.ca} 59.18723 1.06441 1.48040 ++ {0.0} {i.ca} {798.N} 120.60748 0.50455 0.75422 ++ {0.0} {i.n} 0.0 3.2123 1 {} 0 54 {804.H} 8.98742 0.03721 0.06621 ++ {0.0} {i.hn} {804.ca} 58.30604 1.31042 1.79895 ++ {0.0} {i.ca} {804.N} 119.60847 0.49744 0.80653 ++ {0.0} {i.n} 0.0 4.2861 1 {} 0 55 {822.H} 8.40226 0.03951 0.08347 ++ {0.0} {i.hn} {} 57.97512 1.29101 1.92737 ++ {0.0} {i,i-1.ca} {822.N} 119.52924 0.56394 0.92458 ++ {0.0} {i.n} 0.0 4.5017 1 {} 0 56 {811.H} 8.64996 0.05062 0.08549 ++ {0.0} {i.hn} {811.ca} 57.73511 1.09471 1.83684 ++ {0.0} {i.ca} {811.N} 119.49728 0.47337 0.83333 ++ {0.0} {i.n} 0.0 6.7739 1 {} 0 57 {826.H} 7.98301 0.04058 0.11643 ++ {0.0} {i.hn} {825.ca} 59.17578 1.09477 1.96912 ++ {0.0} {i-1.ca} {826.N} 120.01380 0.49730 0.92261 ++ {0.0} {i.n} 0.0 11.2107 1 {} 0 58 {900.H} 8.11506 0.04447 0.12882 ++ {0.0} {i.hn} {900.ca} 57.93183 1.21727 1.73896 ++ {0.0} {i.ca} {900.N} 120.02334 0.51177 1.42393 ++ {0.0} {i.n} 0.0 45.6073 1 {} 0 59 {785.H} 8.23212 0.04057 0.03757 ++ {0.0} {i.hn} {} 57.47960 0.67240 0.64642 ++ {0.0} {i,i-1.ca} {785.N} 120.01276 0.60970 0.54824 ++ {0.0} {i.n} 0.0 1.4742 1 {} 0 60 {902.H} 8.15863 0.02915 0.07965 ++ {0.0} {i.hn} {902.ca} 55.74128 1.08976 1.55680 ++ {0.0} {i,i-1.ca} {902.N} 120.00797 0.50149 0.99140 ++ {0.0} {i.n} 0.0 70.2617 1 {} 0 61 {785.H} 8.23719 0.02547 0.07965 ++ {0.0} {i.hn} {785.CA} 55.50106 1.29918 1.85597 ++ {0.0} {i,i-1.ca} {785.N} 120.01862 0.52673 2.07366 ++ {0.0} {i.n} 0.0 84.9725 1 {} 0 62 {890.H} 8.29998 0.04447 0.10519 ++ {0.0} {i.hn} {890.CA} 58.03249 1.33041 2.04452 ++ {0.0} {i.ca} {890.N} 119.45665 0.52413 0.92200 ++ {0.0} {i.n} 0.0 6.7362 1 {} 0 63 {836.H} 7.75044 0.03982 0.05689 ++ {0.0} {i.hn} {835.CA} 57.65507 1.12961 1.66867 ++ {0.0} {i-1.ca} {836.N} 120.98087 0.48841 0.75096 ++ {0.0} {i.n} 0.0 3.5091 1 {} 0 64 {895.H} 7.69067 0.03737 0.09340 ++ {0.0} {i.hn} {895.ca} 57.68113 1.20088 1.99499 ++ {0.0} {i.ca} {895.N} 120.98960 0.49484 0.89448 ++ {0.0} {i.n} 0.0 8.4357 1 {} 0 65 {793.H} 7.74716 0.05244 0.09359 ++ {0.0} {i.hn} {793.CB} 29.93127 1.52865 2.21549 ++ {0.0} {i.cb} {793.N} 119.52246 0.54655 0.88664 ++ {0.0} {i.n} 0.0 -4.2959 1 {} 0 66 {885.H} 7.59028 0.05119 0.08426 ++ {0.0} {i.hn} {} 60.24899 1.44089 2.00610 ++ {0.0} {i.ca} {885.N} 120.05224 0.43969 0.71211 ++ {0.0} {i.n} 0.0 4.2657 1 {} 0 67 {845.H} 6.68362 0.04360 0.09494 ++ {0.0} {i.hn} {845.CA} 56.79805 1.08535 1.92945 ++ {0.0} {i.ca} {845.N} 120.02369 0.49190 0.89998 ++ {0.0} {i.n} 0.0 9.5238 1 {} 0 68 {798.H} 8.88435 0.05578 0.06482 ++ {0.0} {i.hn} {797.CA} 51.10268 1.30157 1.49296 ++ {0.0} {i-1.ca} {798.N} 120.57877 0.57485 0.69071 ++ {0.0} {i.n} 0.0 2.0324 1 {} 0 69 {902.H} 8.15671 0.03116 0.04433 ++ {0.0} {i.hn} {} 51.10302 1.31748 1.58633 ++ {0.0} {i,i-1.ca} {902.N} 119.98272 0.46467 0.62755 ++ {0.0} {i.n} 0.0 2.4987 1 {} 0 70 {785.H} 8.23689 0.02382 0.03061 ++ {0.0} {i.hn} {} 50.93816 1.24228 1.45137 ++ {0.0} {i,i-1.ca} {785.N} 120.01558 0.58892 0.72971 ++ {0.0} {i.n} 0.0 2.1327 1 {} 0 71 {836.H} 7.75203 0.04011 0.11853 ++ {0.0} {i.hn} {836.ca} 55.07042 1.32350 1.89071 ++ {0.0} {i.ca} {836.N} 120.95768 0.49065 0.93017 ++ {0.0} {i.n} 0.0 15.5728 1 {} 0 72 {893.H} 7.81416 0.03563 0.08657 ++ {0.0} {i.hn} {893.CA} 54.72327 1.14782 1.93769 ++ {0.0} {i,i-1.ca} {893.N} 120.03152 0.50698 0.92606 ++ {0.0} {i.n} 0.0 9.3599 1 {} 0 73 {845.H} 6.68137 0.04029 0.04186 ++ {0.0} {i.hn} {844.ca} 53.17030 1.19309 1.22674 ++ {0.0} {i-1.ca} {845.N} 120.01844 0.52818 0.55113 ++ {0.0} {i.n} 0.0 1.6965 1 {} 0 74 {803.H} 8.83422 0.04728 0.09273 ++ {0.0} {i.hn} {803.ca} 50.17155 1.12137 1.97508 ++ {0.0} {i.ca} {803.N} 120.91080 0.49683 0.85067 ++ {0.0} {i.n} 0.0 5.6390 1 {} 0 75 {804.H} 8.98456 0.04364 0.06752 ++ {0.0} {i.hn} {803.ca} 50.19127 1.29524 1.83621 ++ {0.0} {i-1.ca} {804.N} 119.57606 0.52175 0.82598 ++ {0.0} {i.n} 0.0 3.8925 1 {} 0 76 {902.H} 8.15815 0.02963 0.07965 ++ {0.0} {i.hn} {901.ca} 45.42601 1.13772 1.62532 ++ {0.0} {i-1.ca} {902.N} 120.01125 0.50471 0.99547 ++ {0.0} {i.n} 0.0 58.6879 1 {} 0 77 {785.H} 8.23717 0.02558 0.07965 ++ {0.0} {i.hn} {784.CA} 45.36012 1.21407 2.07966 ++ {0.0} {i-1.ca} {785.N} 120.01350 0.51415 1.64698 ++ {0.0} {i.n} 0.0 73.1413 1 {} 0 78 {900.H} 8.11779 0.02389 0.03414 ++ {0.0} {i.hn} {899.CA} 45.31813 1.11044 1.87180 ++ {0.0} {i-1.ca} {900.N} 120.02786 0.50054 0.97292 ++ {0.0} {i.n} 0.0 28.8526 1 {} 0 79 {785.H} 8.23739 0.01942 0.02339 ++ {0.0} {i.hn} {} 42.20474 1.20548 1.59361 ++ {0.0} {i,i-1.ca} {785.N} 120.02518 0.44633 0.53425 ++ {0.0} {i.n} 0.0 2.0209 1 {} 0 80 {870.H} 9.04347 0.04175 0.04992 ++ {0.0} {i.hn} {} 65.04970 0.98209 1.14299 ++ {0.0} {i.ca} {870.N} 119.13702 0.53461 0.64844 ++ {0.0} {i.n} 0.0 2.0618 1 {} 0 81 {816.H} 8.03287 0.03711 0.06466 ++ {0.0} {i.hn} {816.ca} 66.54077 1.06123 1.56464 ++ {0.0} {i.ca} {816.N} 117.96951 0.53147 0.83983 ++ {0.0} {i.n} 0.0 3.8658 1 {} 0 82 {871.H} 8.23155 0.03510 0.03469 ++ {0.0} {i.hn} {} 65.09413 1.05555 1.04284 ++ {0.0} {i-1.ca} {871.N} 118.00662 0.53767 0.52936 ++ {0.0} {i.n} 0.0 1.5981 1 {} 0 83 {817.H} 7.82676 0.03215 0.04213 ++ {0.0} {i.hn} {816.CA} 66.58282 1.13307 1.39179 ++ {0.0} {i-1.ca} {817.N} 117.49696 0.42700 0.55172 ++ {0.0} {i.n} 0.0 2.2924 1 {} 0 84 {842.H} 9.44059 0.04223 0.06001 ++ {0.0} {i.hn} {842.ca} 63.20834 1.15812 1.55443 ++ {0.0} {i.ca} {842.N} 118.98449 0.46752 0.65909 ++ {0.0} {i.n} 0.0 2.7494 1 {} 0 85 {849.H} 8.84221 0.03364 0.03629 ++ {0.0} {i.hn} {848.CA} 61.21765 1.22882 1.29229 ++ {0.0} {i-1.ca} {849.N} 117.97285 0.45290 0.49464 ++ {0.0} {i.n} 0.0 1.7875 1 {} 0 86 {825.H} 8.30022 0.04458 0.06141 ++ {0.0} {i.hn} {824.ca} 61.01162 1.03840 1.38668 ++ {0.0} {i-1.ca} {825.N} 118.01429 0.46221 0.66389 ++ {0.0} {i.n} 0.0 2.8791 1 {} 0 87 {816.H} 8.03642 0.04076 0.05279 ++ {0.0} {i.hn} {815.CA} 60.57501 1.37262 1.55053 ++ {0.0} {i-1.ca} {816.N} 117.98065 0.49405 0.59575 ++ {0.0} {i.n} 0.0 2.0434 1 {} 0 88 {871.H} 8.23155 0.04196 0.09012 ++ {0.0} {i.hn} {871.ca} 60.10599 1.13148 2.14984 ++ {0.0} {i.ca} {871.N} 118.00135 0.48732 0.90359 ++ {0.0} {i.n} 0.0 11.1320 1 {} 0 89 {867.H} 8.15010 0.04730 0.05668 ++ {0.0} {i.hn} {} 63.03405 1.04007 1.15245 ++ {0.0} {i,i-1.ca} {867.N} 117.62205 0.43763 0.50212 ++ {0.0} {i.n} 0.0 1.9033 1 {} 0 90 {813.H} 8.10415 0.03982 0.05689 ++ {0.0} {i.hn} {812.ca} 62.99532 1.05855 1.14888 ++ {0.0} {i-1.ca} {813.N} 117.47909 0.50503 0.56249 ++ {0.0} {i.n} 0.0 1.8311 1 {} 0 91 {892.H} 7.68518 0.04666 0.10205 ++ {0.0} {i.hn} {892.ca} 61.14426 1.06166 1.85193 ++ {0.0} {i.ca} {892.N} 118.02274 0.49252 0.88610 ++ {0.0} {i.n} 0.0 8.0777 1 {} 0 92 {801.H} 9.17423 0.05055 0.05225 ++ {0.0} {i.hn} {801.ca} 58.06673 1.03195 1.06979 ++ {0.0} {i.ca} {801.N} 119.01921 0.51398 0.54180 ++ {0.0} {i.n} 0.0 1.7157 1 {} 0 93 {869.H} 8.89735 0.03436 0.05392 ++ {0.0} {i.hn} {868.CA} 55.25640 1.14854 1.48172 ++ {0.0} {i-1.ca} {869.N} 118.54343 0.45264 0.63712 ++ {0.0} {i.n} 0.0 2.7391 1 {} 0 94 {862.H} 8.95688 0.05097 0.08326 ++ {0.0} {i.hn} {862.CA} 59.09184 0.99780 1.53831 ++ {0.0} {i.ca} {862.N} 117.54218 0.46384 0.74273 ++ {0.0} {i.n} 0.0 4.0700 1 {} 0 95 {887.H} 8.40849 0.03848 0.09151 ++ {0.0} {i.hn} {} 58.96498 1.06478 1.89490 ++ {0.0} {i.ca} {887.N} 119.00744 0.54534 0.94523 ++ {0.0} {i.n} 0.0 6.0848 1 {} 0 96 {891.H} 8.36516 0.04816 0.12094 ++ {0.0} {i.hn} {891.CA} 58.27707 1.24576 1.77966 ++ {0.0} {i.ca} {891.N} 118.10780 0.50578 0.89280 ++ {0.0} {i.n} 0.0 6.9113 1 {} 0 97 {791.H} 8.34737 0.04027 0.09847 ++ {0.0} {i.hn} {791.ca} 56.38368 1.17103 1.67290 ++ {0.0} {i.ca} {791.N} 118.00033 0.48501 0.88837 ++ {0.0} {i.n} 0.0 9.6406 1 {} 0 98 {825.H} 8.30217 0.04077 0.12516 ++ {0.0} {i.hn} {825.ca} 59.17763 1.19863 1.71232 ++ {0.0} {i.ca} {825.N} 118.01743 0.48373 0.87405 ++ {0.0} {i.n} 0.0 8.4042 1 {} 0 99 {813.H} 8.09317 0.04792 0.08305 ++ {0.0} {i.hn} {813.CA} 59.56340 1.09972 1.77490 ++ {0.0} {i.ca} {813.N} 117.45647 0.48727 0.84592 ++ {0.0} {i.n} 0.0 6.1475 1 {} 0 100 {896.H} 7.77457 0.04837 0.10959 ++ {0.0} {i.hn} {896.ca} 57.02568 1.46000 2.08571 ++ {0.0} {i.ca} {896.N} 119.05586 0.50220 0.92965 ++ {0.0} {i.n} 0.0 10.9031 1 {} 0 101 {818.H} 7.82675 0.03311 0.08320 ++ {0.0} {i.hn} {818.CA} 58.57343 1.08951 2.14317 ++ {0.0} {i.ca} {818.N} 118.38046 0.46396 0.83590 ++ {0.0} {i.n} 0.0 8.1822 1 {} 0 102 {795.H} 7.89520 0.04282 0.10241 ++ {0.0} {i.hn} {795.ca} 58.38953 1.25692 1.79560 ++ {0.0} {i.ca} {795.N} 118.01182 0.56318 1.39375 ++ {0.0} {i.n} 0.0 12.5417 1 {} 0 103 {892.H} 7.68047 0.03452 0.04802 ++ {0.0} {i.hn} {891.CA} 58.24078 1.08965 1.45897 ++ {0.0} {i-1.ca} {892.N} 118.00245 0.52487 0.74631 ++ {0.0} {i.n} 0.0 2.8070 1 {} 0 104 {817.H} 7.82304 0.04305 0.11218 ++ {0.0} {i.hn} {817.ca} 59.19375 1.06440 1.77638 ++ {0.0} {i.ca} {817.N} 117.56387 0.52972 0.95517 ++ {0.0} {i.n} 0.0 8.2440 1 {} 0 105 {870.H} 9.03110 0.03746 0.04077 ++ {0.0} {i.hn} {869.CA} 53.45588 0.96124 1.04506 ++ {0.0} {i-1.ca} {870.N} 119.06569 0.54384 0.59775 ++ {0.0} {i.n} 0.0 1.8014 1 {} 0 106 {869.H} 8.90001 0.04152 0.06386 ++ {0.0} {i.hn} {869.CA} 53.32896 1.10267 1.52365 ++ {0.0} {i.ca} {869.N} 118.55055 0.54319 0.79575 ++ {0.0} {i.n} 0.0 3.0331 1 {} 0 107 {849.H} 8.83873 0.03565 0.08679 ++ {0.0} {i.hn} {849.ca} 52.60845 1.13140 1.89742 ++ {0.0} {i.ca} {849.N} 117.96571 0.50743 0.92516 ++ {0.0} {i.n} 0.0 9.1801 1 {} 0 108 {862.H} 8.95837 0.03469 0.03615 ++ {0.0} {i.hn} {861.CA} 53.77055 1.16361 1.24083 ++ {0.0} {i-1.ca} {862.N} 117.55290 0.42981 0.45321 ++ {0.0} {i.n} 0.0 1.7162 1 {} 0 109 {867.H} 8.14836 0.05750 0.08502 ++ {0.0} {i.hn} {867.ca} 54.74636 1.22437 1.66477 ++ {0.0} {i,i-1.ca} {867.N} 117.69073 0.53102 0.81810 ++ {0.0} {i.n} 0.0 3.5325 1 {} 0 110 {873.H} 7.88005 0.03929 0.07451 ++ {0.0} {i.hn} {873.ca} 54.91728 1.18910 1.78593 ++ {0.0} {i.ca} {873.N} 117.42809 0.47697 0.76379 ++ {0.0} {i.n} 0.0 4.0707 1 {} 0 111 {842.H} 9.43971 0.04309 0.06687 ++ {0.0} {i.hn} {841.CA} 44.66864 1.04113 1.52712 ++ {0.0} {i-1.ca} {842.N} 118.98355 0.45587 0.72808 ++ {0.0} {i.n} 0.0 4.0281 1 {} 0 112 {848.H} 8.58042 0.03791 0.08258 ++ {0.0} {i.hn} {848.CA} 61.25346 1.23454 1.66422 ++ {0.0} {i.ca} {848.N} 116.02582 0.48718 0.82630 ++ {0.0} {i.n} 0.0 5.3396 1 {} 0 113 {884.H} 8.38208 0.03872 0.09260 ++ {0.0} {i.hn} {884.ca} 60.50332 1.27762 2.15748 ++ {0.0} {i.ca} {884.N} 115.50726 0.48991 0.87924 ++ {0.0} {i.n} 0.0 7.9037 1 {} 0 114 {820.H} 7.44001 0.03606 0.03505 ++ {0.0} {i.hn} {819.ca} 61.43816 1.16417 1.13821 ++ {0.0} {i-1.ca} {820.N} 115.57452 0.53290 0.51640 ++ {0.0} {i.n} 0.0 1.5741 1 {} 0 115 {809.H} 6.42186 0.04714 0.07520 ++ {0.0} {i.hn} {809.ca} 59.87898 1.37892 1.96541 ++ {0.0} {i.ca} {809.N} 116.51660 0.51080 0.81088 ++ {0.0} {i.n} 0.0 3.9337 1 {} 0 116 {881.H} 9.14235 0.04739 0.05605 ++ {0.0} {i.hn} {880.CA} 59.37563 1.07369 1.22395 ++ {0.0} {i-1.ca} {881.N} 115.99082 0.48715 0.59364 ++ {0.0} {i.n} 0.0 2.0768 1 {} 0 117 {881.H} 9.13828 0.05095 0.07574 ++ {0.0} {i.hn} {881.CA} 57.00297 1.15881 1.53301 ++ {0.0} {i.ca} {881.N} 115.99925 0.51472 0.76396 ++ {0.0} {i.n} 0.0 3.1464 1 {} 0 118 {821.H} 8.80884 0.03570 0.05349 ++ {0.0} {i.hn} {821.CA} 57.78107 1.26076 1.61187 ++ {0.0} {i.ca} {821.N} 116.21021 0.49591 0.71273 ++ {0.0} {i.n} 0.0 2.8836 1 {} 0 119 {868.H} 8.59562 0.04701 0.09954 ++ {0.0} {i.hn} {868.ca} 55.18331 1.27704 1.82435 ++ {0.0} {i.ca} {868.N} 115.46018 0.49251 0.89557 ++ {0.0} {i.n} 0.0 8.9342 1 {} 0 120 {835.H} 8.16865 0.03152 0.04410 ++ {0.0} {i.hn} {834.ca} 59.56957 1.21046 1.54631 ++ {0.0} {i-1.ca} {835.N} 116.65218 0.50520 0.73742 ++ {0.0} {i.n} 0.0 3.0034 1 {} 0 121 {835.H} 8.17318 0.04038 0.08758 ++ {0.0} {i.hn} {835.ca} 57.72387 1.26066 1.80094 ++ {0.0} {i.ca} {835.N} 116.61115 0.50408 0.86269 ++ {0.0} {i.n} 0.0 5.6231 1 {} 0 122 {888.H} 7.64062 0.04231 0.10379 ++ {0.0} {i.hn} {888.CA} 59.27323 1.24756 1.78223 ++ {0.0} {i.ca} {888.N} 116.99165 0.47479 0.88018 ++ {0.0} {i.n} 0.0 11.1011 1 {} 0 123 {872.H} 7.30523 0.06233 0.09855 ++ {0.0} {i.hn} {872.ca} 55.12863 1.13766 1.77495 ++ {0.0} {i,i-1.ca} {872.N} 115.52361 0.49937 0.84924 ++ {0.0} {i.n} 0.0 5.4207 1 {} 0 124 {796.H} 7.16917 0.04283 0.06449 ++ {0.0} {i.hn} {796.ca} 56.09230 1.08301 1.58695 ++ {0.0} {i,i-1.ca} {796.N} 115.33336 0.49722 0.77458 ++ {0.0} {i.n} 0.0 3.6702 1 {} 0 125 {821.H} 8.80398 0.03203 0.04055 ++ {0.0} {i.hn} {820.ca} 52.43026 1.09548 1.30411 ++ {0.0} {i-1.ca} {821.N} 116.19279 0.54747 0.71061 ++ {0.0} {i.n} 0.0 2.3117 1 {} 0 126 {820.H} 7.44061 0.03544 0.08715 ++ {0.0} {i.hn} {820.CA} 52.44818 1.14848 1.94428 ++ {0.0} {i.ca} {820.N} 115.55238 0.50210 0.89047 ++ {0.0} {i.n} 0.0 7.1638 1 {} 0 127 {848.H} 8.57817 0.03021 0.06488 ++ {0.0} {i.hn} {847.ca} 43.78912 1.34033 1.91475 ++ {0.0} {i-1.ca} {848.N} 116.01791 0.48228 0.84248 ++ {0.0} {i.n} 0.0 6.4107 1 {} 0 128 {831.H} 8.01180 0.04059 0.06594 ++ {0.0} {i.hn} {831.ca} 65.69577 1.16707 1.50293 ++ {0.0} {i.ca} {831.N} 114.84318 0.55863 0.77354 ++ {0.0} {i.n} 0.0 2.6374 1 {} 0 129 {834.H} 8.06172 0.04375 0.10824 ++ {0.0} {i.hn} {834.ca} 59.58469 1.03400 1.78021 ++ {0.0} {i.ca} {834.N} 114.92303 0.48670 0.88146 ++ {0.0} {i.n} 0.0 8.5897 1 {} 0 130 {897.H} 7.78773 0.04112 0.09512 ++ {0.0} {i.hn} {897.ca} 62.57898 1.22926 1.75609 ++ {0.0} {i.ca} {897.N} 114.00533 0.51322 0.98619 ++ {0.0} {i.n} 0.0 20.6888 1 {} 0 131 {819.H} 7.24898 0.03917 0.11328 ++ {0.0} {i.hn} {819.ca} 61.51562 1.13468 2.15312 ++ {0.0} {i.ca} {819.N} 113.48290 0.49085 0.90231 ++ {0.0} {i.n} 0.0 10.0329 1 {} 0 132 {897.H} 7.78674 0.04100 0.07060 ++ {0.0} {i.hn} {896.CA} 56.93149 1.05094 1.65016 ++ {0.0} {i-1.ca} {897.N} 114.00774 0.50502 0.88989 ++ {0.0} {i.n} 0.0 6.8208 1 {} 0 133 {844.H} 7.14829 0.03861 0.08436 ++ {0.0} {i.hn} {} 55.07435 1.14430 1.63472 ++ {0.0} {i,i-1.ca} {844.N} 114.49589 0.50264 0.95377 ++ {0.0} {i.n} 0.0 15.8379 1 {} 0 134 {794.H} 7.43427 0.05623 0.08600 ++ {0.0} {i.hn} {} 58.36309 1.24709 1.84238 ++ {0.0} {i.ca} {794.N} 113.48982 0.49511 0.81276 ++ {0.0} {i.n} 0.0 4.5279 1 {} 0 135 {819.H} 7.25157 0.04626 0.05867 ++ {0.0} {i.hn} {818.CA} 58.48714 1.20022 1.33218 ++ {0.0} {i-1.ca} {819.N} 113.48385 0.48416 0.56610 ++ {0.0} {i.n} 0.0 1.9534 1 {} 0 136 {874.H} 7.09342 0.04767 0.08925 ++ {0.0} {i.hn} {874.ca} 54.27126 1.25983 1.79976 ++ {0.0} {i.ca} {874.N} 114.48277 0.47004 0.83612 ++ {0.0} {i.n} 0.0 7.3370 1 {} 0 137 {844.H} 7.14778 0.04366 0.07858 ++ {0.0} {i.hn} {844.ca} 53.25031 1.22055 1.74364 ++ {0.0} {i,i-1.ca} {844.N} 114.63919 0.50700 0.83137 ++ {0.0} {i.n} 0.0 4.5053 1 {} 0 138 {834.H} 8.05905 0.04423 0.05281 ++ {0.0} {i.hn} {833.ca} 45.33210 1.07203 1.26955 ++ {0.0} {i-1.ca} {834.N} 114.92570 0.45601 0.56759 ++ {0.0} {i.n} 0.0 2.1485 1 {} 0 139 {808.H} 7.65829 0.05123 0.08808 ++ {0.0} {i.hn} {808.CA} 61.24930 1.08735 1.55336 ++ {0.0} {i.ca} {808.N} 111.48074 0.50516 0.88148 ++ {0.0} {i.n} 0.0 6.3631 1 {} 0 140 {808.H} 7.66028 0.03324 0.04677 ++ {0.0} {i.hn} {807.ca} 59.49239 1.18189 1.54475 ++ {0.0} {i-1.ca} {808.N} 111.48853 0.47696 0.68963 ++ {0.0} {i.n} 0.0 2.9286 1 {} 0 141 {847.H} 8.60468 0.05114 0.05924 ++ {0.0} {i.hn} {846.ca} 53.95648 0.80871 1.00210 ++ {0.0} {i-1.ca} {847.N} 112.53015 0.50539 0.63291 ++ {0.0} {i.n} 0.0 2.1704 1 {} 0 142 {847.H} 8.60807 0.05168 0.10459 ++ {0.0} {i.hn} {847.ca} 43.78154 1.24088 1.77268 ++ {0.0} {i.ca} {847.N} 112.49354 0.48516 0.87007 ++ {0.0} {i.n} 0.0 7.8535 1 {} 0 143 {833.H} 8.55009 0.05260 0.10465 ++ {0.0} {i.hn} {833.ca} 45.39698 1.07108 1.82125 ++ {0.0} {i.ca} {833.N} 111.97092 0.50599 0.91707 ++ {0.0} {i.n} 0.0 8.6507 1 {} 0 144 {894.H} 7.74058 0.05008 0.07389 ++ {0.0} {i.hn} {894.ca} 63.58543 1.20375 1.71081 ++ {0.0} {i.ca} {894.N} 109.92442 0.49908 0.79146 ++ {0.0} {i.n} 0.0 3.9183 1 {} 0 145 {784.H} 8.61399 0.03134 0.08880 ++ {0.0} {i.hn} {783.CB} 58.46469 1.28123 1.83033 ++ {0.0} {i-1.ca} {784.N} 111.00146 0.51560 0.97700 ++ {0.0} {i.n} 0.0 15.4371 1 {} 0 146 {901.H} 8.45207 0.03213 0.07847 ++ {0.0} {i.hn} {900.ca} 57.92370 1.09129 1.99643 ++ {0.0} {i-1.ca} {901.N} 111.01327 0.52008 0.97843 ++ {0.0} {i.n} 0.0 13.6748 1 {} 0 147 {899.H} 8.38240 0.03599 0.08055 ++ {0.0} {i.hn} {898.ca} 57.03611 1.01793 1.75033 ++ {0.0} {i-1.ca} {899.N} 109.37846 0.49855 0.90448 ++ {0.0} {i.n} 0.0 8.7358 1 {} 0 148 {894.H} 7.74054 0.04233 0.04415 ++ {0.0} {i.hn} {893.ca} 54.75855 0.90934 0.94260 ++ {0.0} {i-1.ca} {894.N} 109.93395 0.45795 0.48104 ++ {0.0} {i.n} 0.0 1.7090 1 {} 0 149 {899.H} 8.37962 0.04119 0.14593 ++ {0.0} {i.hn} {899.ca} 45.34622 1.02886 2.11463 ++ {0.0} {i.ca} {899.N} 109.38155 0.49322 0.96660 ++ {0.0} {i.n} 0.0 40.3523 1 {} 0 150 {850.H} 7.49830 0.03489 0.05920 ++ {0.0} {i.hn} {849.ca} 52.57584 1.19846 1.77907 ++ {0.0} {i-1.ca} {850.N} 107.97103 0.47608 0.72795 ++ {0.0} {i.n} 0.0 3.4458 1 {} 0 151 {840.H} 8.61209 0.03584 0.08644 ++ {0.0} {i.hn} {840.ca} 44.54890 1.18196 2.09616 ++ {0.0} {i.ca} {840.N} 107.93486 0.47857 0.86641 ++ {0.0} {i.n} 0.0 8.5587 1 {} 0 152 {841.H} 7.90702 0.03443 0.08642 ++ {0.0} {i.hn} {841.ca} 44.66740 1.36479 1.94970 ++ {0.0} {i.ca} {841.N} 108.00895 0.49590 0.93449 ++ {0.0} {i.n} 0.0 14.0410 1 {} 0 153 {850.H} 7.49716 0.03085 0.11357 ++ {0.0} {i.hn} {850.ca} 44.42990 1.21616 1.73737 ++ {0.0} {i.ca} {850.N} 107.96806 0.48557 0.94698 ++ {0.0} {i.n} 0.0 32.6075 1 {} 0 154 {860.H} 7.75954 0.05019 0.07166 ++ {0.0} {i.hn} {860.ca} 43.65493 1.12101 1.40188 ++ {0.0} {i.ca} {860.N} 107.14323 0.44224 0.58830 ++ {0.0} {i.n} 0.0 2.4231 1 {} 0 155 {832.H} 8.38744 0.02755 0.02646 ++ {0.0} {i.hn} {831.ca} 65.85555 1.08285 1.05569 ++ {0.0} {i-1.ca} {832.N} 103.00650 0.46902 0.44844 ++ {0.0} {i.n} 0.0 1.5546 1 {} 0 156 {832.H} 8.38240 0.04651 0.06755 ++ {0.0} {i.hn} {832.ca} 61.70036 1.01823 1.39516 ++ {0.0} {i.ca} {832.N} 103.02761 0.51280 0.75973 ++ {0.0} {i.n} 0.0 3.1300 1 {} 0 157 {805.H} 6.86347 0.05110 0.08773 ++ {0.0} {i.hn} {805.CA} 60.10655 1.30461 1.95767 ++ {0.0} {i.ca} {805.N} 99.81416 0.47552 0.81148 ++ {0.0} {i.n} 0.0 5.5292 1 {} 0 158 {876.H} 9.35053 0.03442 0.03460 ++ {0.0} {i.hn} {} 44.05831 0.91367 0.91889 ++ {0.0} {i-1.cb} {876.N} 130.05048 0.43716 0.43996 ++ {0.0} {i.n} 0.0 -1.6332 1 {} 0 159 {876.H} 9.35548 0.04069 0.05951 ++ {0.0} {i.hn} {876.CB} 40.11115 1.22451 1.50701 ++ {0.0} {i.cb} {876.N} 130.04677 0.49137 0.65231 ++ {0.0} {i.n} 0.0 -2.4133 1 {} 0 160 {789.H} 9.21630 0.03804 0.06496 ++ {0.0} {i.hn} {789.CB} 41.76860 1.29259 1.75627 ++ {0.0} {i.cb} {789.N} 129.03864 0.47269 0.72339 ++ {0.0} {i.n} 0.0 -3.4555 1 {} 0 161 {857.H} 9.43282 0.03260 0.04352 ++ {0.0} {i.hn} {857.cb} 33.86314 1.12848 1.35702 ++ {0.0} {i,i-1.cb} {857.N} 128.53398 0.49239 0.64245 ++ {0.0} {i.n} 0.0 -2.3341 1 {} 0 162 {903.H} 8.12967 0.03410 0.08146 ++ {0.0} {i.hn} {903.CB} 31.03406 1.18863 1.69804 ++ {0.0} {i.cb} {903.N} 127.41103 0.50492 0.98929 ++ {0.0} {i.n} 0.0 -39.8657 1 {} 0 163 {790.H} 8.76326 0.05130 0.09076 ++ {0.0} {i.hn} {790.CB} 41.88218 1.07304 1.56560 ++ {0.0} {i.cb} {790.N} 126.91469 0.46184 0.73230 ++ {0.0} {i.n} 0.0 -3.9161 1 {} 0 164 {837.H} 8.28911 0.04130 0.08902 ++ {0.0} {i.hn} {837.CB} 43.29220 1.26826 2.05829 ++ {0.0} {i.cb} {837.N} 125.50861 0.47847 0.86535 ++ {0.0} {i.n} 0.0 -8.4775 1 {} 0 165 {853.H} 8.52336 0.05256 0.06957 ++ {0.0} {i.hn} {853.CB} 33.30827 1.29059 1.79075 ++ {0.0} {i.cb} {853.N} 127.00178 0.49396 0.75363 ++ {0.0} {i.n} 0.0 -3.4213 1 {} 0 166 {807.H} 9.10168 0.03092 0.03018 ++ {0.0} {i.hn} {807.CB} 31.06175 1.24038 1.22062 ++ {0.0} {i.cb} {807.N} 126.49220 0.50144 0.49135 ++ {0.0} {i.n} 0.0 -1.5908 1 {} 0 167 {852.H} 8.43163 0.03002 0.03662 ++ {0.0} {i.hn} {852.cb} 30.00456 1.20499 1.38862 ++ {0.0} {i.cb} {852.N} 125.34476 0.41456 0.49696 ++ {0.0} {i.n} 0.0 -2.0253 1 {} 0 168 {852.H} 8.43143 0.04038 0.06675 ++ {0.0} {i.hn} {} 32.41661 1.21080 1.73003 ++ {0.0} {i-1.cb} {852.N} 125.49905 0.48748 0.78434 ++ {0.0} {i.n} 0.0 -4.1500 1 {} 0 169 {788.H} 8.40287 0.04375 0.07906 ++ {0.0} {i.hn} {788.CB} 38.83763 1.18627 1.79234 ++ {0.0} {i,i-1.cb} {788.N} 124.21437 0.50897 0.84197 ++ {0.0} {i.n} 0.0 -4.6940 1 {} 0 170 {880.H} 8.29623 0.03786 0.06361 ++ {0.0} {i.hn} {880.CB} 39.67771 1.23726 1.75240 ++ {0.0} {i,i-1.cb} {880.N} 123.98505 0.51856 0.77499 ++ {0.0} {i.n} 0.0 -3.2104 1 {} 0 171 {846.H} 9.03257 0.03966 0.06320 ++ {0.0} {i.hn} {846.CB} 34.45821 1.18052 1.68259 ++ {0.0} {i.cb} {846.N} 123.55757 0.49788 0.76629 ++ {0.0} {i.n} 0.0 -3.5210 1 {} 0 172 {843.H} 9.36060 0.03527 0.04933 ++ {0.0} {i.hn} {843.cb} 18.11282 1.13662 1.45051 ++ {0.0} {i,i-1.cb} {843.N} 123.64882 0.49282 0.70295 ++ {0.0} {i.n} 0.0 -2.8291 1 {} 0 173 {799.H} 8.33434 0.04298 0.08221 ++ {0.0} {i.hn} {799.cb} 41.82312 1.34909 1.92727 ++ {0.0} {i.cb} {799.N} 121.52510 0.48837 0.83919 ++ {0.0} {i.n} 0.0 -5.7617 1 {} 0 174 {792.H} 7.86697 0.04428 0.06378 ++ {0.0} {i.hn} {792.CB} 42.79523 1.28032 1.60571 ++ {0.0} {i.cb} {792.N} 122.09084 0.45432 0.60838 ++ {0.0} {i.n} 0.0 -2.4554 1 {} 0 175 {830.H} 8.82924 0.03793 0.06583 ++ {0.0} {i.hn} {830.CB} 39.59423 1.05118 1.48552 ++ {0.0} {i.cb} {830.N} 122.51686 0.49208 0.74987 ++ {0.0} {i.n} 0.0 -3.4084 1 {} 0 176 {812.H} 8.47116 0.03776 0.05508 ++ {0.0} {i.hn} {812.cb} 38.42699 1.18906 1.58788 ++ {0.0} {i,i-1.cb} {812.N} 122.49051 0.45992 0.65778 ++ {0.0} {i.n} 0.0 -2.8481 1 {} 0 177 {883.H} 7.75528 0.04147 0.06238 ++ {0.0} {i.hn} {883.cb} 37.59699 1.13574 1.56354 ++ {0.0} {i.cb} {883.N} 122.01777 0.48419 0.69046 ++ {0.0} {i.n} 0.0 -2.8273 1 {} 0 178 {786.H} 8.42454 0.03849 0.07701 ++ {0.0} {i.hn} {785.CB} 33.23748 1.33416 1.90594 ++ {0.0} {i-1.cb} {786.N} 122.19695 0.53115 0.97742 ++ {0.0} {i.n} 0.0 -10.1558 1 {} 0 179 {800.H} 9.12737 0.04141 0.05150 ++ {0.0} {i.hn} {800.cb} 32.03446 1.35781 1.63576 ++ {0.0} {i.cb} {800.N} 122.98696 0.50138 0.66359 ++ {0.0} {i.n} 0.0 -2.3990 1 {} 0 180 {839.H} 8.68639 0.04248 0.08219 ++ {0.0} {i.hn} {838.CB} 31.82433 1.40466 2.00665 ++ {0.0} {i.cb} {839.N} 123.04688 0.50320 0.88496 ++ {0.0} {i.n} 0.0 -6.7239 1 {} 0 181 {829.H} 8.78336 0.05507 0.07560 ++ {0.0} {i.hn} {829.cb} 28.40353 1.22270 1.70319 ++ {0.0} {i,i-1.cb} {829.N} 123.05648 0.54237 0.83182 ++ {0.0} {i.n} 0.0 -3.4801 1 {} 0 182 {898.H} 8.38475 0.03095 0.10507 ++ {0.0} {i.hn} {} 30.48086 1.34934 1.92762 ++ {0.0} {i.cb} {898.N} 123.00470 0.72754 1.99637 ++ {0.0} {i.n} 0.0 -34.5160 1 {} 0 183 {786.H} 8.42556 0.03494 0.11528 ++ {0.0} {i.hn} {786.CB} 29.90742 1.09099 1.55856 ++ {0.0} {i.cb} {786.N} 122.18420 0.51045 0.98800 ++ {0.0} {i.n} 0.0 -25.1851 1 {} 0 184 {814.H} 8.20491 0.03480 0.06143 ++ {0.0} {i.hn} {} 28.21716 1.51477 2.12383 ++ {0.0} {i.cb} {814.N} 122.55763 0.47795 0.76694 ++ {0.0} {i.n} 0.0 -4.1046 1 {} 0 185 {797.H} 6.85786 0.03666 0.07788 ++ {0.0} {i.hn} {797.CB} 20.79844 1.16904 1.92410 ++ {0.0} {i.cb} {797.N} 121.53418 0.51302 0.94567 ++ {0.0} {i.n} 0.0 -10.3595 1 {} 0 186 {902.H} 8.15838 0.03044 0.06787 ++ {0.0} {i.hn} {} 46.70767 0.39838 0.51946 ++ {0.0} {i,i-1.cb} {902.N} 119.99734 0.47568 0.77584 ++ {0.0} {i.n} 0.0 -4.3980 1 {} 0 187 {785.H} 8.23709 0.02576 0.05999 ++ {0.0} {i.hn} {} 46.63260 0.28722 0.37706 ++ {0.0} {i,i-1.cb} {785.N} 120.00451 0.55992 0.95352 ++ {0.0} {i.n} 0.0 -5.4633 1 {} 0 188 {900.H} 8.11485 0.03982 0.05689 ++ {0.0} {i.hn} {} 46.59691 0.40393 0.51728 ++ {0.0} {i,i-1.cb} {900.N} 120.02318 0.53537 0.80088 ++ {0.0} {i.n} 0.0 -3.2194 1 {} 0 189 {828.H} 8.69667 0.04137 0.08879 ++ {0.0} {i.hn} {828.CB} 41.92068 1.23993 1.97926 ++ {0.0} {i.cb} {828.N} 121.01472 0.48396 0.84041 ++ {0.0} {i.n} 0.0 -6.1594 1 {} 0 190 {886.H} 7.17449 0.04581 0.06621 ++ {0.0} {i.hn} {886.CB} 41.71817 1.25264 1.67782 ++ {0.0} {i.cb} {886.N} 120.03577 0.46717 0.65812 ++ {0.0} {i.n} 0.0 -2.7446 1 {} 0 191 {845.H} 6.68341 0.04390 0.09021 ++ {0.0} {i.hn} {845.CB} 43.04192 1.23633 1.76619 ++ {0.0} {i.cb} {845.N} 120.01376 0.50310 0.89812 ++ {0.0} {i.n} 0.0 -7.5537 1 {} 0 192 {798.H} 8.88303 0.04075 0.05370 ++ {0.0} {i.hn} {798.CB} 40.24663 1.28619 1.53483 ++ {0.0} {i.cb} {798.N} 120.64439 0.48052 0.63734 ++ {0.0} {i.n} 0.0 -2.4090 1 {} 0 193 {822.H} 8.40449 0.03638 0.04933 ++ {0.0} {i.hn} {821.CB} 39.51169 1.12677 1.39784 ++ {0.0} {i-1.cb} {822.N} 119.57300 0.43374 0.60142 ++ {0.0} {i.n} 0.0 -2.6456 1 {} 0 194 {900.H} 8.11482 0.04484 0.11357 ++ {0.0} {i.hn} {900.CB} 39.61492 1.08609 1.55156 ++ {0.0} {i,i-1.cb} {900.N} 120.02469 0.50712 0.98966 ++ {0.0} {i.n} 0.0 -33.4848 1 {} 0 195 {890.H} 8.29688 0.04098 0.08796 ++ {0.0} {i.hn} {890.CB} 41.22710 1.27667 1.85705 ++ {0.0} {i.cb} {890.N} 119.46455 0.45703 0.76798 ++ {0.0} {i.n} 0.0 -5.0774 1 {} 0 196 {893.H} 7.80688 0.04679 0.04590 ++ {0.0} {i.hn} {892.cb} 38.87894 1.03873 1.01004 ++ {0.0} {i-1.cb} {893.N} 120.01035 0.52044 0.50128 ++ {0.0} {i.n} 0.0 -1.5652 1 {} 0 197 {845.H} 6.68217 0.03466 0.04040 ++ {0.0} {i.hn} {844.cb} 41.15827 1.28412 1.46970 ++ {0.0} {i-1.cb} {845.N} 120.00121 0.46116 0.55971 ++ {0.0} {i.n} 0.0 -2.0638 1 {} 0 198 {824.H} 8.70297 0.02907 0.02942 ++ {0.0} {i.hn} {} 32.79343 1.14396 1.15662 ++ {0.0} {i-1.cb} {824.N} 120.03050 0.47640 0.48232 ++ {0.0} {i.n} 0.0 -1.6432 1 {} 0 199 {785.H} 8.23701 0.02557 0.08423 ++ {0.0} {i.hn} {785.CB} 33.25025 1.10679 1.58112 ++ {0.0} {i,i-1.cb} {785.N} 120.02280 0.52793 1.84349 ++ {0.0} {i.n} 0.0 -50.1710 1 {} 0 200 {824.H} 8.70231 0.03590 0.06529 ++ {0.0} {i.hn} {824.CB} 30.80237 1.27406 1.75911 ++ {0.0} {i.cb} {824.N} 120.01299 0.59411 0.90129 ++ {0.0} {i.n} 0.0 -3.3601 1 {} 0 201 {804.H} 8.99016 0.05989 0.07096 ++ {0.0} {i.hn} {804.CB} 29.74470 1.17855 1.47436 ++ {0.0} {i.cb} {804.N} 119.60699 0.60357 0.76692 ++ {0.0} {i.n} 0.0 -2.2250 1 {} 0 202 {811.H} 8.65092 0.04629 0.07859 ++ {0.0} {i.hn} {811.CB} 31.08545 1.25814 1.84308 ++ {0.0} {i.cb} {811.N} 119.50023 0.54876 0.91533 ++ {0.0} {i.n} 0.0 -4.8878 1 {} 0 203 {822.H} 8.40294 0.03786 0.07541 ++ {0.0} {i.hn} {822.CB} 28.83322 1.21633 1.94139 ++ {0.0} {i.cb} {822.N} 119.53124 0.50878 0.88975 ++ {0.0} {i.n} 0.0 -6.4598 1 {} 0 204 {826.H} 7.98315 0.04209 0.07055 ++ {0.0} {i.hn} {826.CB} 30.23637 1.20805 1.80345 ++ {0.0} {i.cb} {826.N} 120.02551 0.49662 0.83824 ++ {0.0} {i.n} 0.0 -5.1994 1 {} 0 205 {836.H} 7.75208 0.04663 0.10330 ++ {0.0} {i.hn} {836.CB} 31.67581 1.27687 1.82410 ++ {0.0} {i.cb} {836.N} 120.95638 0.49696 0.92166 ++ {0.0} {i.n} 0.0 -11.1625 1 {} 0 206 {895.H} 7.69071 0.03479 0.06812 ++ {0.0} {i.hn} {895.CB} 29.81325 1.18989 1.84061 ++ {0.0} {i.cb} {895.N} 120.99374 0.50634 0.86206 ++ {0.0} {i.n} 0.0 -5.4553 1 {} 0 207 {885.H} 7.59945 0.04274 0.06725 ++ {0.0} {i.hn} {885.CB} 30.02822 1.31243 1.70876 ++ {0.0} {i,i-1.cb} {885.N} 119.96120 0.45355 0.66692 ++ {0.0} {i.n} 0.0 -3.0644 1 {} 0 208 {810.H} 7.60643 0.04685 0.04913 ++ {0.0} {i.hn} {} 30.85974 2.07111 2.13210 ++ {0.0} {i,i-1.cb} {810.N} 119.46156 0.93496 0.97658 ++ {0.0} {i.n} 0.0 -1.6984 1 {} 0 209 {803.H} 8.83229 0.05426 0.07903 ++ {0.0} {i.hn} {803.CB} 22.09320 1.17707 1.66422 ++ {0.0} {i.cb} {803.N} 120.90551 0.50776 0.78434 ++ {0.0} {i.n} 0.0 -3.5643 1 {} 0 210 {804.H} 8.98453 0.03463 0.04463 ++ {0.0} {i.hn} {803.CB} 22.13485 1.02703 1.30172 ++ {0.0} {i-1.cb} {804.N} 119.59006 0.50638 0.68272 ++ {0.0} {i.n} 0.0 -2.4899 1 {} 0 211 {885.H} 7.59024 0.03716 0.06356 ++ {0.0} {i.hn} {} 28.67178 1.20854 1.71612 ++ {0.0} {i,i-1.cb} {885.N} 120.02557 0.47741 0.81126 ++ {0.0} {i.n} 0.0 -5.3970 1 {} 0 212 {849.H} 8.83818 0.03725 0.10844 ++ {0.0} {i.hn} {849.CB} 39.42534 1.10243 1.99144 ++ {0.0} {i,i-1.cb} {849.N} 117.95647 0.50263 0.92798 ++ {0.0} {i.n} 0.0 -10.5557 1 {} 0 213 {791.H} 8.34634 0.04032 0.07920 ++ {0.0} {i.hn} {791.cb} 38.08013 1.27515 2.02842 ++ {0.0} {i.cb} {791.N} 118.00098 0.49296 0.88152 ++ {0.0} {i.n} 0.0 -7.6623 1 {} 0 214 {892.H} 7.68381 0.03896 0.05242 ++ {0.0} {i.hn} {891.CB} 41.15431 1.23749 1.46671 ++ {0.0} {i-1.cb} {892.N} 117.99886 0.47412 0.61932 ++ {0.0} {i.n} 0.0 -2.3392 1 {} 0 215 {892.H} 7.68464 0.04600 0.08146 ++ {0.0} {i.hn} {892.cb} 38.91541 1.10014 1.78004 ++ {0.0} {i.cb} {892.N} 118.01183 0.49716 0.84453 ++ {0.0} {i.n} 0.0 -5.3863 1 {} 0 216 {873.H} 7.88034 0.04479 0.07679 ++ {0.0} {i.hn} {873.cb} 37.63311 1.11863 1.66269 ++ {0.0} {i.cb} {873.N} 117.43945 0.49922 0.78108 ++ {0.0} {i.n} 0.0 -3.7272 1 {} 0 217 {825.H} 8.29964 0.04840 0.08068 ++ {0.0} {i.hn} {825.CB} 32.76023 1.17807 1.70350 ++ {0.0} {i.cb} {825.N} 118.00661 0.49636 0.75044 ++ {0.0} {i.n} 0.0 -3.3247 1 {} 0 218 {867.H} 8.14838 0.03831 0.05983 ++ {0.0} {i.hn} {867.cb} 34.10799 1.10597 1.51251 ++ {0.0} {i.cb} {867.N} 117.68501 0.46440 0.64472 ++ {0.0} {i.n} 0.0 -2.6529 1 {} 0 219 {817.H} 7.82089 0.04290 0.08003 ++ {0.0} {i.hn} {817.CB} 32.75640 1.11249 1.88634 ++ {0.0} {i.cb} {817.N} 117.54508 0.50553 0.87315 ++ {0.0} {i.n} 0.0 -5.9487 1 {} 0 220 {869.H} 8.89878 0.04716 0.06414 ++ {0.0} {i.hn} {869.CB} 29.32906 1.29111 1.55941 ++ {0.0} {i.cb} {869.N} 118.53402 0.49754 0.68317 ++ {0.0} {i.n} 0.0 -2.5886 1 {} 0 221 {862.H} 8.95382 0.03351 0.04031 ++ {0.0} {i.hn} {} 29.30607 0.95680 1.11145 ++ {0.0} {i.cb} {862.N} 117.52202 0.47222 0.58488 ++ {0.0} {i.n} 0.0 -2.1313 1 {} 0 222 {887.H} 8.40724 0.03531 0.06336 ++ {0.0} {i.hn} {887.CB} 32.22331 1.13586 1.57467 ++ {0.0} {i.cb} {887.N} 119.02097 0.46130 0.72545 ++ {0.0} {i.n} 0.0 -3.7971 1 {} 0 223 {816.H} 8.03553 0.04047 0.05490 ++ {0.0} {i.hn} {816.CB} 31.47742 1.23571 1.55613 ++ {0.0} {i.cb} {816.N} 117.92801 0.46353 0.62789 ++ {0.0} {i.n} 0.0 -2.5144 1 {} 0 224 {825.H} 8.29741 0.04344 0.04362 ++ {0.0} {i.hn} {824.CB} 30.73275 1.02024 1.02523 ++ {0.0} {i-1.cb} {825.N} 118.01945 0.46860 0.47092 ++ {0.0} {i.n} 0.0 -1.6308 1 {} 0 225 {813.H} 8.09577 0.04245 0.06853 ++ {0.0} {i.hn} {813.cb} 29.06828 1.17392 1.75257 ++ {0.0} {i.cb} {813.N} 117.47733 0.47468 0.75199 ++ {0.0} {i.n} 0.0 -3.9028 1 {} 0 226 {896.H} 7.77406 0.04947 0.10083 ++ {0.0} {i.hn} {896.cb} 29.70873 1.30279 1.86113 ++ {0.0} {i.cb} {896.N} 119.06293 0.49278 0.89449 ++ {0.0} {i.n} 0.0 -8.7819 1 {} 0 227 {818.H} 7.82630 0.03552 0.07476 ++ {0.0} {i.hn} {} 30.77802 1.12999 1.82911 ++ {0.0} {i,i-1.cb} {818.N} 118.39563 0.51311 0.85332 ++ {0.0} {i.n} 0.0 -4.8157 1 {} 0 228 {889.H} 7.89103 0.04669 0.07899 ++ {0.0} {i.hn} {889.CB} 31.95649 1.28039 1.82913 ++ {0.0} {i,i-1.cb} {889.N} 117.98250 0.50262 0.77978 ++ {0.0} {i.n} 0.0 -3.6177 1 {} 0 229 {795.H} 7.90005 0.04307 0.06529 ++ {0.0} {i.hn} {795.CB} 30.57124 1.39946 1.99923 ++ {0.0} {i.cb} {795.N} 118.04070 0.51588 0.83076 ++ {0.0} {i.n} 0.0 -4.1651 1 {} 0 230 {801.H} 9.17097 0.04015 0.03993 ++ {0.0} {i.hn} {801.cb} 27.53260 1.14962 1.14395 ++ {0.0} {i.cb} {801.N} 119.01418 0.49324 0.49039 ++ {0.0} {i.n} 0.0 -1.6135 1 {} 0 231 {889.H} 7.88932 0.04134 0.08449 ++ {0.0} {i.hn} {} 29.33442 1.01151 1.85017 ++ {0.0} {i,i-1.cb} {889.N} 117.99255 0.47486 0.84864 ++ {0.0} {i.n} 0.0 -7.6240 1 {} 0 232 {821.H} 8.80474 0.03106 0.03799 ++ {0.0} {i.hn} {820.cb} 41.97443 1.03652 1.18767 ++ {0.0} {i-1.cb} {821.N} 116.15827 0.43373 0.52398 ++ {0.0} {i.n} 0.0 -2.0492 1 {} 0 233 {820.H} 7.44279 0.03655 0.08285 ++ {0.0} {i.hn} {820.CB} 41.95281 1.14600 1.88614 ++ {0.0} {i,i-1.cb} {820.N} 115.55410 0.50706 0.86647 ++ {0.0} {i.n} 0.0 -5.5732 1 {} 0 234 {821.H} 8.80798 0.03900 0.04694 ++ {0.0} {i.hn} {821.cb} 39.54129 1.22792 1.39317 ++ {0.0} {i.cb} {821.N} 116.15827 0.47200 0.56121 ++ {0.0} {i.n} 0.0 -2.0010 1 {} 0 235 {884.H} 8.38025 0.03841 0.04119 ++ {0.0} {i.hn} {883.cb} 37.54258 1.00701 1.07838 ++ {0.0} {i-1.cb} {884.N} 115.52582 0.46487 0.51415 ++ {0.0} {i.n} 0.0 -1.8153 1 {} 0 236 {872.H} 7.30463 0.03341 0.06031 ++ {0.0} {i.hn} {872.cb} 41.11392 1.11945 1.73866 ++ {0.0} {i.cb} {872.N} 115.52906 0.50124 0.83721 ++ {0.0} {i.n} 0.0 -4.9217 1 {} 0 237 {881.H} 9.14360 0.04361 0.06567 ++ {0.0} {i.hn} {881.CB} 34.04149 1.22146 1.56384 ++ {0.0} {i.cb} {881.N} 116.00412 0.53876 0.75491 ++ {0.0} {i.n} 0.0 -2.7101 1 {} 0 238 {868.H} 8.59899 0.03506 0.03787 ++ {0.0} {i.hn} {867.cb} 34.10922 1.13951 1.22797 ++ {0.0} {i-1.cb} {868.N} 115.47487 0.49070 0.54047 ++ {0.0} {i.n} 0.0 -1.8060 1 {} 0 239 {809.H} 6.41721 0.03668 0.05410 ++ {0.0} {i.hn} {} 34.28725 1.29301 1.66328 ++ {0.0} {i.cb} {809.N} 116.51820 0.47426 0.68169 ++ {0.0} {i.n} 0.0 -2.8843 1 {} 0 240 {884.H} 8.38156 0.03720 0.06577 ++ {0.0} {i.hn} {884.CB} 28.51843 1.25920 1.85599 ++ {0.0} {i.cb} {884.N} 115.51286 0.47883 0.80484 ++ {0.0} {i.n} 0.0 -5.0848 1 {} 0 241 {796.H} 7.16594 0.03857 0.06076 ++ {0.0} {i.hn} {796.cb} 30.64734 1.28184 1.79435 ++ {0.0} {i.cb} {796.N} 115.34218 0.51118 0.79200 ++ {0.0} {i.n} 0.0 -3.6011 1 {} 0 242 {819.H} 7.24935 0.05513 0.09904 ++ {0.0} {i.hn} {819.CB} 38.43924 1.19073 2.02488 ++ {0.0} {i,i-1.cb} {819.N} 113.48183 0.50373 0.89475 ++ {0.0} {i.n} 0.0 -7.2525 1 {} 0 243 {844.H} 7.14762 0.05326 0.08500 ++ {0.0} {i.hn} {844.cb} 41.19514 1.19858 1.91801 ++ {0.0} {i.cb} {844.N} 114.61699 0.49397 0.84320 ++ {0.0} {i.n} 0.0 -5.5387 1 {} 0 244 {874.H} 7.09061 0.03719 0.04277 ++ {0.0} {i.hn} {873.cb} 37.64111 1.14089 1.28905 ++ {0.0} {i-1.cb} {874.N} 114.46666 0.47627 0.55385 ++ {0.0} {i.n} 0.0 -1.9386 1 {} 0 245 {831.H} 8.00973 0.04205 0.04457 ++ {0.0} {i.hn} {831.cb} 33.24496 1.14202 2.24189 ++ {0.0} {i.cb} {831.N} 114.84318 0.49768 0.53730 ++ {0.0} {i.n} 0.0 -1.7632 1 {} 0 246 {874.H} 7.09399 0.04820 0.07916 ++ {0.0} {i.hn} {874.CB} 36.02589 1.19636 1.76164 ++ {0.0} {i.cb} {874.N} 114.47483 0.46693 0.77311 ++ {0.0} {i.n} 0.0 -4.7137 1 {} 0 247 {897.H} 7.78637 0.04344 0.06873 ++ {0.0} {i.hn} {896.cb} 29.74214 1.09933 1.73124 ++ {0.0} {i-1.cb} {897.N} 114.00326 0.51898 0.86797 ++ {0.0} {i.n} 0.0 -4.9543 1 {} 0 248 {794.H} 7.43190 0.04680 0.06757 ++ {0.0} {i.hn} {794.CB} 29.05252 1.25740 1.63951 ++ {0.0} {i.cb} {794.N} 113.49694 0.46995 0.57792 ++ {0.0} {i.n} 0.0 -2.1069 1 {} 0 249 {802.H} 7.45006 0.03212 0.04391 ++ {0.0} {i.hn} {801.cb} 27.54837 1.15176 1.58862 ++ {0.0} {i-1.cb} {802.N} 114.54047 0.48664 0.69099 ++ {0.0} {i.n} 0.0 -2.7975 1 {} 0 250 {808.H} 7.66060 0.04326 0.04779 ++ {0.0} {i.hn} {807.cb} 30.93433 1.17297 1.23689 ++ {0.0} {i-1.cb} {808.N} 111.50590 0.48195 0.52678 ++ {0.0} {i.n} 0.0 -1.7892 1 {} 0 251 {808.H} 7.65906 0.03664 0.06561 ++ {0.0} {i.hn} {808.CB} 26.29152 1.22081 1.66816 ++ {0.0} {i.cb} {808.N} 111.46936 0.46002 0.72982 ++ {0.0} {i.n} 0.0 -3.9246 1 {} 0 252 {784.H} 8.61656 0.02976 0.04449 ++ {0.0} {i.hn} {} 46.68480 0.34519 0.41220 ++ {0.0} {i.cb} {784.N} 111.00258 0.49317 0.77688 ++ {0.0} {i.n} 0.0 -3.8209 1 {} 0 253 {901.H} 8.45168 0.03178 0.07489 ++ {0.0} {i.hn} {} 39.58800 1.03149 1.82560 ++ {0.0} {i.cb} {901.N} 111.01504 0.50825 0.93495 ++ {0.0} {i.n} 0.0 -10.1147 1 {} 0 254 {894.H} 7.73891 0.04144 0.06504 ++ {0.0} {i.hn} {894.CB} 38.16895 1.24505 1.73322 ++ {0.0} {i.cb} {894.N} 109.92635 0.40893 0.62647 ++ {0.0} {i.n} 0.0 -3.4671 1 {} 0 255 {899.H} 8.38118 0.03612 0.06815 ++ {0.0} {i.hn} {} 30.36562 1.22071 1.88348 ++ {0.0} {i.cb} {899.N} 109.37343 0.49275 0.84456 ++ {0.0} {i.n} 0.0 -5.6741 1 {} 0 256 {850.H} 7.49639 0.03287 0.05264 ++ {0.0} {i.hn} {} 39.40154 1.18017 1.65234 ++ {0.0} {i.cb} {850.N} 107.95987 0.44420 0.68944 ++ {0.0} {i.n} 0.0 -3.6231 1 {} 0 257 {844.H} 7.14754 0.03163 0.02297 ++ {0.0} {i.hn} {843.cb} 18.16959 0.53948 0.77069 ++ {0.0} {i-1.cb} {844.N} 114.56538 0.55528 0.39711 ++ {0.0} {i.n} 0.0 -1.2630 1 {} 0 258 {894.H} 7.74704 0.03931 0.03218 ++ {0.0} {i.hn} {893.cb} 18.26864 1.05640 0.92984 ++ {0.0} {i-1.cb} {894.N} 109.96951 0.47759 0.39266 ++ {0.0} {i.n} 0.0 -1.3778 1 {} 0 259 {898.H} 8.38736 0.03781 0.06677 ++ {0.0} {i.hn} {897.cb} 69.84441 1.08923 1.73102 ++ {0.0} {i-1.cb} {898.N} 123.11435 0.49253 0.78175 ++ {0.0} {i.n} 0.0 -3.9314 1 {} 0 260 {855.H} 8.48645 0.03898 0.06604 ++ {0.0} {i.hn} {855.CB} 67.60412 0.98945 1.46353 ++ {0.0} {i.cb} {855.N} 121.54137 0.48933 0.79706 ++ {0.0} {i.n} 0.0 -4.3725 1 {} 0 261 {883.H} 7.75607 0.03496 0.04169 ++ {0.0} {i.hn} {882.CB} 66.00507 1.06308 1.24356 ++ {0.0} {i-1.cb} {883.N} 122.00475 0.46247 0.56483 ++ {0.0} {i.n} 0.0 -2.0840 1 {} 0 262 {856.H} 8.26308 0.04078 0.04858 ++ {0.0} {i.hn} {855.CB} 67.63644 1.05489 1.20515 ++ {0.0} {i-1.cb} {856.N} 119.48732 0.44061 0.52620 ++ {0.0} {i.n} 0.0 -2.0140 1 {} 0 263 {836.H} 7.75314 0.03764 0.04477 ++ {0.0} {i.hn} {835.cb} 64.10976 1.09319 1.26978 ++ {0.0} {i-1.cb} {836.N} 120.84283 0.44094 0.55568 ++ {0.0} {i.n} 0.0 -2.1936 1 {} 0 264 {806.H} 7.75362 0.04254 0.09224 ++ {0.0} {i.hn} {806.cb} 63.66077 1.04101 1.86092 ++ {0.0} {i.cb} {806.N} 120.04708 0.48305 0.87446 ++ {0.0} {i.n} 0.0 -8.5533 1 {} 0 265 {869.H} 8.89976 0.04388 0.06272 ++ {0.0} {i.hn} {868.cb} 67.69921 1.04905 1.26092 ++ {0.0} {i-1.cb} {869.N} 118.52813 0.51552 0.65632 ++ {0.0} {i.n} 0.0 -2.2326 1 {} 0 266 {849.H} 8.84036 0.04004 0.03949 ++ {0.0} {i.hn} {} 63.04537 1.04845 1.03815 ++ {0.0} {i,i-1.cb} {849.N} 117.96214 0.44768 0.44024 ++ {0.0} {i.n} 0.0 -1.5963 1 {} 0 267 {835.H} 8.16822 0.04009 0.05431 ++ {0.0} {i.hn} {834.CB} 69.90063 1.04393 1.29953 ++ {0.0} {i-1.cb} {835.N} 116.57825 0.52417 0.71036 ++ {0.0} {i.n} 0.0 -2.5168 1 {} 0 268 {868.H} 8.59452 0.04611 0.08165 ++ {0.0} {i.hn} {868.CB} 67.69697 1.24877 1.95328 ++ {0.0} {i.cb} {868.N} 115.45057 0.50573 0.88594 ++ {0.0} {i.n} 0.0 -6.5385 1 {} 0 269 {848.H} 8.58028 0.03483 0.06725 ++ {0.0} {i.hn} {} 63.05771 1.14110 1.56710 ++ {0.0} {i.cb} {848.N} 116.02843 0.51160 0.84943 ++ {0.0} {i.n} 0.0 -4.7777 1 {} 0 270 {835.H} 8.17265 0.04952 0.08335 ++ {0.0} {i.hn} {835.CB} 64.07161 1.11047 1.90651 ++ {0.0} {i.cb} {835.N} 116.60982 0.49951 0.85745 ++ {0.0} {i.n} 0.0 -5.7260 1 {} 0 271 {834.H} 8.06141 0.04238 0.10031 ++ {0.0} {i.hn} {834.CB} 69.88659 1.12481 1.80195 ++ {0.0} {i.cb} {834.N} 114.91665 0.49350 0.86160 ++ {0.0} {i.n} 0.0 -6.3860 1 {} 0 272 {897.H} 7.78744 0.04182 0.09624 ++ {0.0} {i.hn} {897.CB} 69.79726 1.19573 1.70819 ++ {0.0} {i.cb} {897.N} 114.00762 0.50684 0.96185 ++ {0.0} {i.n} 0.0 -15.8701 1 {} 0 273 {784.H} 8.61429 0.04871 0.08858 ++ {0.0} {i.hn} {} 63.96257 1.28979 1.84256 ++ {0.0} {i-1.cb} {784.N} 111.00684 0.49733 0.93821 ++ {0.0} {i.n} 0.0 -14.2980 1 {} 0 274 {832.H} 8.38486 0.04113 0.05061 ++ {0.0} {i.hn} {} 71.98310 1.16297 1.33630 ++ {0.0} {i.cb} {832.N} 103.01215 0.49936 0.60870 ++ {0.0} {i.n} 0.0 -2.0777 1 {} 0 275 {805.H} 6.86262 0.05902 0.09112 ++ {0.0} {i.hn} {805.cb} 68.72985 1.12901 1.75356 ++ {0.0} {i,i-1.cb} {805.N} 99.78977 0.48675 0.80541 ++ {0.0} {i.n} 0.0 -4.6991 1 {} 0 276 {875.H} 9.12034 0.04202 0.06003 ++ {0.0} {i.hn} {} 54.08223 1.02188 0.89319 ++ {0.0} {i.cb} {875.N} 129.49562 0.44418 0.36946 ++ {0.0} {i.n} 0.0 -1.1113 1 {} 0 277 {875.H} 9.12012 0.04227 0.03901 ++ {0.0} {i.hn} {874.CB} 35.89647 0.76505 1.09293 ++ {0.0} {i-1.cb} {875.N} 129.54225 0.67569 0.60620 ++ {0.0} {i.n} 0.0 -1.1772 1 {} 0 278 {875.H} 9.12796 0.04202 0.06003 ++ {0.0} {i.hn} {} 44.32066 1.02188 0.89319 ++ {0.0} {i,i-1.ca} {875.N} 129.49562 0.44418 0.36946 ++ {0.0} {i.n} 0.0 1.1113 1 {} 0 279 {789.H} 9.21142 0.04070 0.05011 ++ {0.0} {i.hn} {788.CB} 38.83750 1.15236 1.37467 ++ {0.0} {i-1.cb} {789.N} 128.97638 0.39525 0.50351 ++ {0.0} {i.n} 0.0 -1.7879 1 {} 0 280 {857.H} 9.43334 0.04393 0.05785 ++ {0.0} {i.hn} {} 60.12514 1.06608 1.20598 ++ {0.0} {i-1.ca} {857.N} 128.54735 0.48543 0.57257 ++ {0.0} {i.n} 0.0 1.5823 1 {} 0 281 {857.H} 9.42666 0.04105 0.03638 ++ {0.0} {i.hn} {} 41.34282 1.31709 1.20989 ++ {0.0} {i,i-1.cb} {857.N} 128.56995 0.42761 0.35360 ++ {0.0} {i.n} 0.0 -1.1067 1 {} 0 282 {903.H} 8.12414 0.03353 0.05158 ++ {0.0} {i.hn} {902.cb} 29.77113 1.12519 1.48436 ++ {0.0} {i-1.cb} {903.N} 127.42004 0.50937 0.83407 ++ {0.0} {i.n} 0.0 -4.4763 1 {} 0 283 {858.H} 7.20704 0.05212 0.06640 ++ {0.0} {i.hn} {858.CA} 57.22081 1.20666 1.49790 ++ {0.0} {i.ca} {858.N} 126.96427 0.50905 0.68372 ++ {0.0} {i.n} 0.0 1.9764 1 {} 0 284 {858.H} 7.20861 0.03830 0.03277 ++ {0.0} {i.hn} {857.CA} 53.26741 0.52046 0.74351 ++ {0.0} {i-1.ca} {858.N} 126.94173 0.59913 0.47476 ++ {0.0} {i.n} 0.0 1.0751 1 {} 0 285 {858.H} 7.21793 0.02801 0.02649 ++ {0.0} {i.hn} {857.cb} 33.87888 0.78381 1.11972 ++ {0.0} {i-1.cb} {858.N} 127.04549 0.73714 0.70260 ++ {0.0} {i.n} 0.0 -0.7937 1 {} 0 286 {858.H} 7.20206 0.03624 0.04515 ++ {0.0} {i.hn} {858.CB} 31.56599 1.19993 1.36900 ++ {0.0} {i.cb} {858.N} 126.96017 0.49676 0.60655 ++ {0.0} {i.n} 0.0 -1.0666 1 {} 0 287 {853.H} 8.52412 0.04078 0.04191 ++ {0.0} {i.hn} {852.cb} 29.98083 1.07153 1.09299 ++ {0.0} {i-1.cb} {853.N} 126.99317 0.47248 0.48663 ++ {0.0} {i.n} 0.0 -1.6729 1 {} 0 288 {877.H} 9.01271 0.04115 0.04821 ++ {0.0} {i.hn} {877.ca} 50.51853 1.10796 1.27034 ++ {0.0} {i.ca} {877.N} 127.08710 0.45810 0.54668 ++ {0.0} {i.n} 0.0 1.6095 1 {} 0 289 {877.H} 9.01238 0.04345 0.05726 ++ {0.0} {i.hn} {} 46.29071 1.18705 1.40435 ++ {0.0} {i,i-1.cb} {877.N} 127.09150 0.44573 0.57587 ++ {0.0} {i.n} 0.0 -1.8336 1 {} 0 290 {877.H} 9.01701 0.04827 0.05362 ++ {0.0} {i.hn} {} 40.24058 1.18933 1.28844 ++ {0.0} {i,i-1.cb} {877.N} 127.04192 0.54834 0.61957 ++ {0.0} {i.n} 0.0 -1.4921 1 {} 0 291 {807.H} 9.09894 0.03132 0.02886 ++ {0.0} {i.hn} {806.cb} 63.60851 1.10082 0.98932 ++ {0.0} {i-1.cb} {807.N} 126.40780 0.37950 0.32990 ++ {0.0} {i.n} 0.0 -0.9185 1 {} 0 292 {859.H} 6.54322 0.04206 0.05466 ++ {0.0} {i.hn} {859.ca} 60.17694 1.02689 1.30091 ++ {0.0} {i.ca} {859.N} 125.49995 0.50207 0.65813 ++ {0.0} {i.n} 0.0 1.2056 1 {} 0 293 {859.H} 6.54597 0.05996 0.05247 ++ {0.0} {i.hn} {859.CB} 36.13359 1.36621 1.28870 ++ {0.0} {i.cb} {859.N} 125.37670 0.51454 0.45366 ++ {0.0} {i.n} 0.0 -0.7430 1 {} 0 294 {837.H} 8.28984 0.05095 0.09712 ++ {0.0} {i.hn} {836.cb} 31.70002 1.32203 1.88861 ++ {0.0} {i-1.cb} {837.N} 125.49905 0.48748 0.87737 ++ {0.0} {i.n} 0.0 -4.1500 1 {} 0 295 {788.H} 8.39500 0.04375 0.09003 ++ {0.0} {i.hn} {} 30.83561 1.32840 1.89772 ++ {0.0} {i,i-1.cb} {788.N} 124.21437 0.50897 0.90532 ++ {0.0} {i.n} 0.0 -4.6940 1 {} 0 296 {880.H} 8.30087 0.03369 0.03146 ++ {0.0} {i.hn} {} 28.00641 0.92701 0.85656 ++ {0.0} {i,i-1.cb} {880.N} 124.01469 0.60101 0.53806 ++ {0.0} {i.n} 0.0 -0.7521 1 {} 0 297 {788.H} 8.40181 0.04084 0.08652 ++ {0.0} {i.hn} {788.ca} 61.84110 1.07201 1.75124 ++ {0.0} {i.ca} {788.N} 124.14956 1.36800 1.91957 ++ {0.0} {i.n} 0.0 5.1191 1 {} 0 298 {846.H} 9.04070 0.04422 0.05890 ++ {0.0} {i.hn} {} 42.88728 1.20096 1.43248 ++ {0.0} {i-1.cb} {846.N} 123.57536 0.44375 0.57155 ++ {0.0} {i.n} 0.0 -1.4587 1 {} 0 299 {843.H} 9.35671 0.03073 0.03455 ++ {0.0} {i.hn} {} 39.38139 1.47723 1.58588 ++ {0.0} {i,i-1.cb} {843.N} 123.58250 0.45801 0.50693 ++ {0.0} {i.n} 0.0 -1.1628 1 {} 0 300 {815.H} 8.74096 0.04340 0.05899 ++ {0.0} {i.hn} {815.CB} 38.18208 1.05316 1.33307 ++ {0.0} {i.cb} {815.N} 122.85689 0.45755 0.62273 ++ {0.0} {i.n} 0.0 -1.6254 1 {} 0 301 {800.H} 9.12371 0.04153 0.05137 ++ {0.0} {i.hn} {799.CB} 41.79765 1.18520 1.43443 ++ {0.0} {i-1.cb} {800.N} 122.91823 0.46335 0.57902 ++ {0.0} {i.n} 0.0 -1.3841 1 {} 0 302 {854.H} 9.40323 0.04916 0.06341 ++ {0.0} {i.hn} {854.CB} 40.38165 1.16991 1.51930 ++ {0.0} {i.cb} {854.N} 123.01627 0.55233 0.78416 ++ {0.0} {i.n} 0.0 -1.7899 1 {} 0 303 {854.H} 9.40513 0.03721 0.03796 ++ {0.0} {i.hn} {853.CB} 33.28836 1.16524 1.18362 ++ {0.0} {i-1.cb} {854.N} 122.98709 0.48176 0.49217 ++ {0.0} {i.n} 0.0 -1.0615 1 {} 0 304 {814.H} 8.20491 0.03480 0.07189 ++ {0.0} {i.hn} {813.cb} 29.04049 1.48705 2.12436 ++ {0.0} {i-1.cb} {814.N} 122.55763 0.47795 0.83497 ++ {0.0} {i.n} 0.0 -4.1046 1 {} 0 305 {812.H} 8.46809 0.03776 0.06752 ++ {0.0} {i.hn} {} 30.62951 1.18906 1.83440 ++ {0.0} {i,i-1.cb} {812.N} 122.49051 0.45992 0.75212 ++ {0.0} {i.n} 0.0 -2.8481 1 {} 0 306 {830.H} 8.83484 0.03705 0.04097 ++ {0.0} {i.hn} {829.cb} 28.33891 1.11437 1.22883 ++ {0.0} {i-1.cb} {830.N} 122.56155 0.59530 0.67949 ++ {0.0} {i.n} 0.0 -1.2097 1 {} 0 307 {814.H} 8.20565 0.05136 0.10929 ++ {0.0} {i.hn} {813.CA} 59.55213 1.14159 1.63084 ++ {0.0} {i-1.ca} {814.N} 122.54428 0.49359 0.93141 ++ {0.0} {i.n} 0.0 9.1909 1 {} 0 308 {792.H} 7.86081 0.03898 0.05006 ++ {0.0} {i.hn} {791.cb} 37.97303 1.07985 1.22801 ++ {0.0} {i-1.cb} {792.N} 122.09809 0.48680 0.60156 ++ {0.0} {i.n} 0.0 -1.3590 1 {} 0 309 {883.H} 7.75451 0.04916 0.09745 ++ {0.0} {i.hn} {882.CA} 56.28336 0.92016 1.68156 ++ {0.0} {i-1.ca} {883.N} 122.01780 0.49108 0.86106 ++ {0.0} {i.n} 0.0 3.3696 1 {} 0 310 {855.H} 8.47659 0.04988 0.06135 ++ {0.0} {i.hn} {854.CB} 40.29103 1.00522 1.19606 ++ {0.0} {i-1.cb} {855.N} 121.54931 0.43084 0.54780 ++ {0.0} {i.n} 0.0 -1.1405 1 {} 0 311 {799.H} 8.33581 0.04988 0.06135 ++ {0.0} {i.hn} {798.cb} 40.29103 1.00522 1.19606 ++ {0.0} {i-1.cb} {799.N} 121.54931 0.43084 0.54780 ++ {0.0} {i.n} 0.0 -1.1405 1 {} 0 312 {797.H} 6.86007 0.03397 0.04979 ++ {0.0} {i.hn} {796.CB} 30.60582 1.11007 1.65065 ++ {0.0} {i-1.cb} {797.N} 121.52690 0.54812 0.84518 ++ {0.0} {i.n} 0.0 -1.8140 1 {} 0 313 {895.H} 7.69265 0.03002 0.03948 ++ {0.0} {i.hn} {894.CA} 63.52632 0.94788 1.24504 ++ {0.0} {i-1.ca} {895.N} 120.96861 0.53145 0.72905 ++ {0.0} {i.n} 0.0 1.3227 1 {} 0 314 {895.H} 7.68904 0.05171 0.06075 ++ {0.0} {i.hn} {894.cb} 38.15225 1.02608 1.21207 ++ {0.0} {i-1.cb} {895.N} 120.94496 0.41235 0.53275 ++ {0.0} {i.n} 0.0 -1.1735 1 {} 0 315 {803.H} 8.83406 0.04347 0.05952 ++ {0.0} {i.hn} {802.ca} 56.43276 1.21004 1.50944 ++ {0.0} {i-1.ca} {803.N} 120.95246 0.55387 0.78747 ++ {0.0} {i.n} 0.0 1.4369 1 {} 0 316 {803.H} 8.83547 0.03789 0.04236 ++ {0.0} {i.hn} {802.cb} 44.89349 1.08647 1.21475 ++ {0.0} {i-1.cb} {803.N} 120.93250 0.39950 0.46060 ++ {0.0} {i.n} 0.0 -0.9809 1 {} 0 317 {798.H} 8.87864 0.04416 0.04981 ++ {0.0} {i.hn} {797.cb} 20.79491 1.15523 1.36282 ++ {0.0} {i-1.cb} {798.N} 120.62533 0.44923 0.55425 ++ {0.0} {i.n} 0.0 -1.0844 1 {} 0 318 {824.H} 8.70157 0.03920 0.09664 ++ {0.0} {i.hn} {823.CA} 59.71181 1.15295 2.14478 ++ {0.0} {i-1.ca} {824.N} 120.01770 0.50300 0.93737 ++ {0.0} {i.n} 0.0 6.0900 1 {} 0 319 {806.H} 7.75029 0.03289 0.04956 ++ {0.0} {i.hn} {805.CB} 68.71564 1.08190 1.50742 ++ {0.0} {i-1.cb} {806.N} 119.99838 0.49543 0.74443 ++ {0.0} {i.n} 0.0 -1.6704 1 {} 0 320 {826.H} 7.97887 0.04870 0.06165 ++ {0.0} {i.hn} {825.CB} 32.74180 1.28158 1.58007 ++ {0.0} {i-1.cb} {826.N} 120.03414 0.51306 0.63969 ++ {0.0} {i.n} 0.0 -1.1031 1 {} 0 321 {810.H} 7.60564 0.04600 0.12419 ++ {0.0} {i.hn} {810.CA} 59.08434 1.40288 2.00412 ++ {0.0} {i.ca} {810.N} 119.48094 1.27690 1.86722 ++ {0.0} {i.n} 0.0 5.8336 1 {} 0 322 {886.H} 7.17335 0.05119 0.10111 ++ {0.0} {i.hn} {} 59.29352 1.41753 2.02504 ++ {0.0} {i.ca} {886.N} 120.05224 0.43969 0.79374 ++ {0.0} {i.n} 0.0 4.2657 1 {} 0 323 {811.H} 8.64996 0.05062 0.10121 ++ {0.0} {i.hn} {810.CA} 59.20890 1.09471 2.00890 ++ {0.0} {i-1.ca} {811.N} 119.49728 0.47337 0.88867 ++ {0.0} {i.n} 0.0 6.7739 1 {} 0 324 {842.H} 9.43897 0.04280 0.06055 ++ {0.0} {i.hn} {842.CB} 39.15652 1.01449 1.37687 ++ {0.0} {i.cb} {842.N} 118.96683 0.44791 0.67824 ++ {0.0} {i.n} 0.0 -1.7104 1 {} 0 325 {801.H} 9.17665 0.07262 0.10131 ++ {0.0} {i.hn} {800.cb} 32.08932 1.20243 1.52364 ++ {0.0} {i-1.cb} {801.N} 118.99055 0.47972 0.65341 ++ {0.0} {i.n} 0.0 -1.3024 1 {} 0 326 {801.H} 9.17783 0.04270 0.06586 ++ {0.0} {i.hn} {800.ca} 55.12198 0.97595 1.32542 ++ {0.0} {i-1.ca} {801.N} 119.01125 0.48075 0.74413 ++ {0.0} {i.n} 0.0 1.8376 1 {} 0 327 {870.H} 9.04375 0.03082 0.06145 ++ {0.0} {i.hn} {870.cb} 68.17746 0.94411 1.35805 ++ {0.0} {i.cb} {870.N} 119.12901 0.46790 0.73615 ++ {0.0} {i.n} 0.0 -1.9472 1 {} 0 328 {870.H} 9.04449 0.05178 0.06106 ++ {0.0} {i.hn} {} 29.12046 1.09313 1.34283 ++ {0.0} {i-1.cb} {870.N} 119.13915 0.43243 0.57927 ++ {0.0} {i.n} 0.0 -1.2581 1 {} 0 329 {810.H} 7.60481 0.02707 0.03593 ++ {0.0} {i.hn} {} 34.21394 1.10114 1.39158 ++ {0.0} {i,i-1.cb} {810.N} 119.33996 0.44268 0.55127 ++ {0.0} {i.n} 0.0 -1.1009 1 {} 0 330 {818.H} 7.82893 0.04716 0.08546 ++ {0.0} {i.hn} {} 32.91205 1.29111 1.81724 ++ {0.0} {i,i-1.cb} {818.N} 118.53402 0.49754 0.83538 ++ {0.0} {i.n} 0.0 -2.5886 1 {} 0 331 {871.H} 8.23015 0.04498 0.05668 ++ {0.0} {i.hn} {870.CB} 68.23943 1.19308 1.43515 ++ {0.0} {i-1.cb} {871.N} 117.99319 0.63664 0.83761 ++ {0.0} {i.n} 0.0 -1.2141 1 {} 0 332 {816.H} 8.03073 0.06395 0.07772 ++ {0.0} {i.hn} {815.cb} 38.18540 1.49569 1.70607 ++ {0.0} {i-1.cb} {816.N} 117.88155 0.42939 0.57158 ++ {0.0} {i.n} 0.0 -1.2422 1 {} 0 333 {862.H} 8.95701 0.04037 0.04147 ++ {0.0} {i.hn} {861.CB} 36.13528 1.10652 1.13355 ++ {0.0} {i-1.cb} {862.N} 117.57442 0.49098 0.50993 ++ {0.0} {i.n} 0.0 -0.8642 1 {} 0 334 {873.H} 7.88095 0.04622 0.05992 ++ {0.0} {i.hn} {872.CB} 41.03400 1.00999 1.25893 ++ {0.0} {i-1.cb} {873.N} 117.45310 0.44453 0.61753 ++ {0.0} {i.n} 0.0 -1.3603 1 {} 0 335 {813.H} 8.09455 0.03880 0.03908 ++ {0.0} {i.hn} {812.CB} 38.41293 1.08967 1.09720 ++ {0.0} {i-1.cb} {813.N} 117.49020 0.53927 0.54548 ++ {0.0} {i.n} 0.0 -1.0507 1 {} 0 336 {888.H} 7.63968 0.04220 0.08676 ++ {0.0} {i.hn} {888.CB} 29.74533 1.13521 1.62173 ++ {0.0} {i.cb} {888.N} 116.99272 0.50932 0.92590 ++ {0.0} {i.n} 0.0 -5.7035 1 {} 0 337 {888.H} 7.64102 0.03714 0.05445 ++ {0.0} {i.hn} {887.CB} 32.29635 1.16184 1.55092 ++ {0.0} {i-1.cb} {888.N} 116.98180 0.42688 0.63015 ++ {0.0} {i.n} 0.0 -1.9828 1 {} 0 338 {809.H} 6.41603 0.03899 0.03222 ++ {0.0} {i.hn} {} 26.12566 0.75921 1.08459 ++ {0.0} {i-1.cb} {809.N} 116.49183 0.51338 0.41340 ++ {0.0} {i.n} 0.0 -0.8693 1 {} 0 339 {809.H} 6.42186 0.04714 0.08732 ++ {0.0} {i.hn} {808.ca} 61.19275 1.37892 2.23516 ++ {0.0} {i-1.ca} {809.N} 116.51660 0.51080 0.88674 ++ {0.0} {i.n} 0.0 3.9337 1 {} 0 340 {881.H} 9.14289 0.03815 0.04910 ++ {0.0} {i.hn} {880.cb} 39.63589 1.23114 1.52984 ++ {0.0} {i-1.cb} {881.N} 116.01259 0.48557 0.65987 ++ {0.0} {i.n} 0.0 -1.6202 1 {} 0 341 {796.H} 7.16909 0.03386 0.03299 ++ {0.0} {i.hn} {} 58.18954 1.28654 1.25710 ++ {0.0} {i,i-1.ca} {796.N} 115.32271 0.44270 0.43150 ++ {0.0} {i.n} 0.0 1.2662 1 {} 0 342 {872.H} 7.30185 0.04999 0.05416 ++ {0.0} {i.hn} {} 59.89339 1.25567 1.33426 ++ {0.0} {i,i-1.ca} {872.N} 115.50141 0.52050 0.57586 ++ {0.0} {i.n} 0.0 1.4528 1 {} 0 343 {820.H} 7.44492 0.04366 0.04340 ++ {0.0} {i.hn} {} 38.49790 1.24739 1.23991 ++ {0.0} {i,i-1.cb} {820.N} 115.56799 0.50113 0.49738 ++ {0.0} {i.n} 0.0 -1.2886 1 {} 0 344 {884.H} 8.37536 0.04701 0.10764 ++ {0.0} {i.hn} {883.ca} 61.51327 1.27704 1.82435 ++ {0.0} {i-1.ca} {884.N} 115.46018 0.49251 0.91346 ++ {0.0} {i.n} 0.0 8.9342 1 {} 0 345 {802.H} 7.44765 0.03844 0.08135 ++ {0.0} {i.hn} {802.cb} 44.93210 1.07750 1.90456 ++ {0.0} {i.cb} {802.N} 114.49828 0.50510 0.94239 ++ {0.0} {i.n} 0.0 -12.0887 1 {} 0 346 {802.H} 7.44722 0.03861 0.08436 ++ {0.0} {i.hn} {} 57.82132 1.14430 1.63472 ++ {0.0} {i,i-1.ca} {802.N} 114.49589 0.50264 0.95377 ++ {0.0} {i.n} 0.0 15.8379 1 {} 0 347 {802.H} 7.44722 0.03861 0.08436 ++ {0.0} {i.hn} {802.ca} 56.50755 1.14430 1.63472 ++ {0.0} {i,i-1.ca} {802.N} 114.49589 0.50264 0.95377 ++ {0.0} {i.n} 0.0 15.8379 1 {} 0 348 {831.H} 8.01305 0.04205 0.06756 ++ {0.0} {i.hn} {830.CB} 39.49281 1.14202 1.61952 ++ {0.0} {i-1.cb} {831.N} 114.84318 0.49768 0.76083 ++ {0.0} {i.n} 0.0 -1.7632 1 {} 0 349 {831.H} 8.00399 0.04423 0.06638 ++ {0.0} {i.hn} {830.ca} 60.50011 1.14009 1.52456 ++ {0.0} {i-1.ca} {831.N} 114.92570 0.45601 0.73567 ++ {0.0} {i.n} 0.0 2.1485 1 {} 0 350 {794.H} 7.43517 0.03686 0.03983 ++ {0.0} {i.hn} {793.CB} 30.00763 1.27739 1.35531 ++ {0.0} {i-1.cb} {794.N} 113.41838 0.49984 0.55724 ++ {0.0} {i.n} 0.0 -0.9387 1 {} 0 351 {847.H} 8.60222 0.05457 0.06380 ++ {0.0} {i.hn} {} 34.34221 1.14520 1.46323 ++ {0.0} {i.cb} {847.N} 112.55511 0.46937 0.65050 ++ {0.0} {i.n} 0.0 -1.3530 1 {} 0 352 {833.H} 8.55101 0.03836 0.06147 ++ {0.0} {i.hn} {832.ca} 61.62619 1.09130 1.42568 ++ {0.0} {i-1.ca} {833.N} 111.99966 0.47883 0.69366 ++ {0.0} {i.n} 0.0 1.2056 1 {} 0 353 {833.H} 8.53863 0.02863 0.03139 ++ {0.0} {i.hn} {} 71.89462 1.03042 1.10303 ++ {0.0} {i.cb} {833.N} 111.93899 0.45273 0.50491 ++ {0.0} {i.n} 0.0 -0.7513 1 {} 0 354 {901.H} 8.45290 0.02989 0.16721 ++ {0.0} {i.hn} {901.CA} 45.46032 1.07428 2.21732 ++ {0.0} {i.ca} {901.N} 111.02071 0.66361 2.76269 ++ {0.0} {i.n} 0.0 78.1465 1 {} 0 355 {784.H} 8.61508 0.04646 0.23895 ++ {0.0} {i.hn} {784.ca} 45.38046 1.24248 1.77498 ++ {0.0} {i.ca} {784.N} 110.99926 0.56686 3.05857 ++ {0.0} {i.n} 0.0 111.2228 1 {} 0 356 {840.H} 8.61314 0.03016 0.04080 ++ {0.0} {i.hn} {839.CA} 65.60130 1.18575 1.56282 ++ {0.0} {i-1.ca} {840.N} 107.92081 0.46382 0.66740 ++ {0.0} {i.n} 0.0 1.4809 1 {} 0 357 {840.H} 8.61411 0.02602 0.03286 ++ {0.0} {i.hn} {} 31.56036 0.89965 1.02213 ++ {0.0} {i.cb} {840.N} 107.93723 0.49758 0.58912 ++ {0.0} {i.n} 0.0 -1.0182 1 {} 0 358 {860.H} 7.74164 0.03982 0.05689 ++ {0.0} {i.hn} {859.ca} 60.07576 1.16310 1.13208 ++ {0.0} {i-1.ca} {860.N} 107.12809 0.63048 0.60934 ++ {0.0} {i.n} 0.0 0.8039 1 {} 0 359 {860.H} 7.75372 0.04376 0.03503 ++ {0.0} {i.hn} {} 36.04340 0.68856 0.98366 ++ {0.0} {i.cb} {860.N} 107.14323 0.51239 0.37987 ++ {0.0} {i.n} 0.0 -0.6601 1 {} 0 360 {832.H} 8.38079 0.02937 0.03214 ++ {0.0} {i.hn} {831.CB} 33.14396 1.03951 1.18214 ++ {0.0} {i-1.cb} {832.N} 102.94910 0.49343 0.56657 ++ {0.0} {i.n} 0.0 -0.9755 1 {} 0 361 {805.H} 6.86458 0.05001 0.06124 ++ {0.0} {i.hn} {} 29.79854 1.08150 1.28900 ++ {0.0} {i,i-1.cb} {805.N} 99.84019 0.42052 0.56351 ++ {0.0} {i.n} 0.0 -1.2589 1 {} 0 362 {805.H} 6.86386 0.03237 0.04670 ++ {0.0} {i.hn} {804.ca} 58.20415 1.08341 1.54772 ++ {0.0} {i-1.ca} {805.N} 99.81785 0.46432 0.67606 ++ {0.0} {i.n} 0.0 1.5274 1 {} 0 363 {902.H} 8.15866 0.04709 0.11295 ++ {0.0} {i.hn} {902.cb} 29.87150 1.32325 1.89035 ++ {0.0} {i,i-1.cb} {902.N} 120.00766 0.50261 0.99695 ++ {0.0} {i.n} 0.0 -50.5109 1 {} 0 364 {823.H} 8.22090 0.03479 0.09402 ++ {0.0} {i.hn} {} 28.83470 1.18989 2.02730 ++ {0.0} {i.cb} {823.N} 120.99374 0.50634 0.93556 ++ {0.0} {i.n} 0.0 -5.4553 1 {} 0 365 {893.H} 7.81416 0.03563 0.10168 ++ {0.0} {i.hn} {} 60.92630 1.14782 2.05315 ++ {0.0} {i,i-1.ca} {893.N} 120.03152 0.50698 0.95771 ++ {0.0} {i.n} 0.0 9.3599 1 {} 0 366 {893.H} 7.81227 0.03716 0.06975 ++ {0.0} {i.hn} {893.CB} 18.23941 1.20854 1.83363 ++ {0.0} {i.cb} {893.N} 120.02557 0.47741 0.86294 ++ {0.0} {i.n} 0.0 -5.3970 1 {} 0 367 {890.H} 8.30229 0.04447 0.04124 ++ {0.0} {i.hn} {889.CB} 31.99859 0.55818 0.79740 ++ {0.0} {i-1.cb} {890.N} 119.36856 0.46307 0.41096 ++ {0.0} {i.n} 0.0 -0.9335 1 {} 0 368 {793.H} 7.74328 0.04388 0.04582 ++ {0.0} {i.hn} {792.CB} 42.72952 0.95747 0.99190 ++ {0.0} {i-1.cb} {793.N} 119.55905 0.36683 0.38709 ++ {0.0} {i.n} 0.0 -1.0993 1 {} 0 369 {891.H} 8.36550 0.05812 0.10619 ++ {0.0} {i.hn} {} 41.42956 1.24221 1.97650 ++ {0.0} {i.cb} {891.N} 118.11237 0.49549 0.88166 ++ {0.0} {i.n} 0.0 -4.7073 1 {} 0 370 {887.H} 8.39799 0.03531 0.07852 ++ {0.0} {i.hn} {} 42.09177 1.13586 1.71193 ++ {0.0} {i-1.cb} {887.N} 119.02097 0.46130 0.79642 ++ {0.0} {i.n} 0.0 -3.7971 1 {} 0 371 {871.H} 8.23162 0.04015 0.10534 ++ {0.0} {i.hn} {871.CB} 26.93780 1.01151 2.01201 ++ {0.0} {i.cb} {871.N} 117.99255 0.47486 0.88503 ++ {0.0} {i.n} 0.0 -7.6240 1 {} 0 372 {817.H} 7.82483 0.04479 0.09727 ++ {0.0} {i.hn} {} 31.28910 1.11863 1.86126 ++ {0.0} {i-1.cb} {817.N} 117.43945 0.49922 0.85932 ++ {0.0} {i.n} 0.0 -3.7272 1 {} 0 373 {819.H} 7.25014 0.03686 0.03410 ++ {0.0} {i.hn} {} 30.85350 1.27739 1.20515 ++ {0.0} {i,i-1.cb} {819.N} 113.41838 0.49984 0.44663 ++ {0.0} {i.n} 0.0 -0.9387 1 {} 0 374 {863.H} 7.82318 0.03488 0.03004 ++ {0.0} {i.hn} {} 52.69963 0.64284 0.91835 ++ {0.0} {i.ca} {863.N} 111.52517 0.41040 0.30584 ++ {0.0} {i.n} 0.0 0.8277 1 {} 0 375 {863.H} 7.82866 0.00268 0.00383 ++ {0.0} {i.hn} {863.CB} 37.70337 0.30890 0.44129 ++ {0.0} {i.cb} {863.N} 111.54345 0.40253 0.05628 ++ {0.0} {i.n} 0.0 -0.5583 1 {} 0 376 {886.H} 7.15053 0.04618 0.05897 ++ {0.0} {i.hn} {885.CB} 30.08241 1.36332 1.82017 ++ {0.0} {i-1.cb} {886.N} 120.03402 0.51931 0.73661 ++ {0.0} {} 0.0 -1.1430 0 {} 0 377 {} 7.29959 0.03813 0.03527 ++ {0.0} {} {} 26.85827 0.73388 1.04840 ++ {0.0} {} {} 115.50434 0.89281 0.79612 ++ {0.0} {} 0.0 -1.1714 0 {} 0 378 {882.H} 7.38239 0.04081 0.08676 ++ {0.0} {i.hn} {882.CB} 66.07211 1.25198 1.96310 ++ {0.0} {i,i-1.cb} {882.N} 112.62672 0.55357 1.01938 ++ {0.0} {i.n} 0.0 -5.2407 0 {} 0 379 {882.H} 7.37665 0.05368 0.04813 ++ {0.0} {i.hn} {} 33.74807 1.28553 1.17258 ++ {0.0} {i,i-1.cb} {882.N} 112.65241 0.44428 0.38431 ++ {0.0} {i.n} 0.0 -0.7321 0 {} 0 380 {882.H} 7.38183 0.03770 0.08757 ++ {0.0} {i.hn} {882.CA} 56.35618 1.24430 2.07011 ++ {0.0} {i.ca} {882.N} 112.64143 0.54863 1.02748 ++ {0.0} {i.n} 0.0 6.5321 0 {} 0 381 {793.H} 7.74120 0.04501 0.14348 ++ {0.0} {i.hn} {793.ca} 57.99150 1.32466 2.16839 ++ {0.0} {i.ca} {793.N} 119.51610 0.55242 1.05222 ++ {0.0} {i.n} 0.0 10.9031 0 {} 0 382 {856.H} 8.26800 0.04478 0.11089 ++ {0.0} {i.hn} {856.CA} 60.28890 1.29285 2.17683 ++ {0.0} {i.ca} {856.N} 119.51610 0.53460 0.94789 ++ {0.0} {i.n} 0.0 5.7209 0 {} 0 383 {827.H} 8.71018 0.05514 0.08761 ++ {0.0} {i.hn} {} 58.71743 1.37257 1.96081 ++ {0.0} {i.ca} {827.N} 123.05975 0.51642 0.93153 ++ {0.0} {i.n} 0.0 6.6169 0 {} 0 384 {827.H} 8.71076 0.02156 0.08804 ++ {0.0} {i.hn} {827.CB} 41.84282 1.19108 1.74997 ++ {0.0} {i.cb} {827.N} 123.06039 0.58435 0.93231 ++ {0.0} {i.n} 0.0 -3.2092 0 {} 0 385 {865.H} 8.77152 0.05195 0.10248 ++ {0.0} {i.hn} {} 53.13627 1.18184 1.64334 ++ {0.0} {i.ca} {865.N} 123.03913 0.50015 0.76403 ++ {0.0} {i.n} 0.0 2.7482 0 {} 0 386 {865.H} 8.78064 0.04783 0.05630 ++ {0.0} {i.hn} {865.CA} 57.29861 0.97507 1.39295 ++ {0.0} {i.ca} {865.N} 123.01273 0.60595 0.71168 ++ {0.0} {i.n} 0.0 1.5726 0 {} 0 387 {865.H} 8.77915 0.05662 0.08088 ++ {0.0} {i.hn} {865.CB} 41.58066 1.39683 1.95019 ++ {0.0} {i.cb} {865.N} 123.04552 0.52165 0.79207 ++ {0.0} {i.n} 0.0 -2.6957 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(N) . . 3061 Hz . . . . . . 27477 8 2 . . C 13 CA,CB . . 10856 Hz . . . . . . 27477 8 3 . . N 15 N . . 1950 Hz . . . . . . 27477 8 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Method_ID _Spectral_peak_software.Method_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $NMRView . . 27477 8 stop_ save_ save_cbca(co)nh _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode cbca(co)nh _Spectral_peak_list.Entry_ID 27477 _Spectral_peak_list.ID 9 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 1 _Spectral_peak_list.Experiment_name '3D CBCA(CO)NH' _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 . _Spectral_peak_list.Assigned_chem_shift_list_label . _Spectral_peak_list.Details . _Spectral_peak_list.Text_data_format text _Spectral_peak_list.Text_data ; label dataset sw sf HN C13 N15 Itch-Clobe_cbcaconh.nv 3061.7199707 10856.2001953 1949.98303223 599.293029785 150.697998047 60.733001709 HN.L HN.P HN.W HN.B HN.E HN.J HN.U C13.L C13.P C13.W C13.B C13.E C13.J C13.U N15.L N15.P N15.W N15.B N15.E N15.J N15.U vol int stat comment flag0 0 {876.H} 9.35547 0.04135 0.08600 ++ {0.0} {i.hn} {875.ca} 53.05090 1.08450 1.71869 ++ {0.0} {i-1.ca} {876.N} 130.04832 0.49909 0.86676 ++ {0.0} {i.n} 0.0 6.1732 1 {} 0 1 {875.H} 9.12115 0.05526 0.08919 ++ {0.0} {i.hn} {874.ca} 54.23183 0.97124 1.53958 ++ {0.0} {i-1.ca} {875.N} 129.52249 0.48776 0.79459 ++ {0.0} {i.n} 0.0 4.3821 1 {} 0 2 {876.H} 9.35474 0.03967 0.06030 ++ {0.0} {i.hn} {875.CB} 44.14231 1.03883 1.42781 ++ {0.0} {i-1.cb} {876.N} 130.05617 0.47881 0.74040 ++ {0.0} {i.n} 0.0 3.5830 1 {} 0 3 {875.H} 9.11785 0.05172 0.06086 ++ {0.0} {i.hn} {874.cb} 35.96883 0.95192 1.05504 ++ {0.0} {i-1.cb} {875.N} 129.51118 0.40783 0.47329 ++ {0.0} {i.n} 0.0 1.9364 1 {} 0 4 {857.H} 9.43365 0.04201 0.09780 ++ {0.0} {i.hn} {856.CA} 60.17122 0.96540 1.45343 ++ {0.0} {i-1.ca} {857.N} 128.53540 0.47332 0.79394 ++ {0.0} {i.n} 0.0 5.0389 1 {} 0 5 {857.H} 9.43441 0.03951 0.03655 ++ {0.0} {i.hn} {856.CB} 41.11365 1.07407 1.01850 ++ {0.0} {i-1.cb} {857.N} 128.56799 0.44520 0.40544 ++ {0.0} {i.n} 0.0 1.4923 1 {} 0 6 {789.H} 9.21335 0.05462 0.13447 ++ {0.0} {i.hn} {788.CA} 61.72311 1.03260 1.71778 ++ {0.0} {i-1.ca} {789.N} 129.03578 0.47239 0.84877 ++ {0.0} {i.n} 0.0 7.9991 1 {} 0 7 {789.H} 9.21245 0.04320 0.06558 ++ {0.0} {i.hn} {788.cb} 38.77950 1.00644 1.37880 ++ {0.0} {i-1.cb} {789.N} 129.05157 0.50332 0.74791 ++ {0.0} {i.n} 0.0 3.1623 1 {} 0 8 {903.H} 8.12961 0.03509 0.16971 ++ {0.0} {i.hn} {902.CA} 55.77298 1.28964 1.84235 ++ {0.0} {i-1.ca} {903.N} 127.40607 0.49271 0.97656 ++ {0.0} {i.n} 0.0 90.4486 1 {} 0 9 {903.H} 8.12964 0.03524 0.08878 ++ {0.0} {i.hn} {902.CB} 29.78817 1.19129 1.70185 ++ {0.0} {i-1.cb} {903.N} 127.40437 0.49311 0.96886 ++ {0.0} {i.n} 0.0 46.1516 1 {} 0 10 {807.H} 9.10364 0.04578 0.07929 ++ {0.0} {i.hn} {806.CA} 60.27648 1.05728 1.48049 ++ {0.0} {i-1.ca} {807.N} 126.49789 0.49772 0.76734 ++ {0.0} {i.n} 0.0 3.5471 1 {} 0 11 {807.H} 9.10061 0.03988 0.04983 ++ {0.0} {i.hn} {806.CB} 63.73008 1.00567 1.14254 ++ {0.0} {i-1.cb} {807.N} 126.49141 0.51866 0.63131 ++ {0.0} {i.n} 0.0 2.0766 1 {} 0 12 {877.H} 9.01634 0.04562 0.07754 ++ {0.0} {i.hn} {876.CA} 52.94962 0.97490 1.43617 ++ {0.0} {i-1.ca} {877.N} 127.07623 0.48294 0.77600 ++ {0.0} {i.n} 0.0 4.1347 1 {} 0 13 {790.H} 8.76359 0.04780 0.08675 ++ {0.0} {i.hn} {789.ca} 53.39536 1.00415 1.69965 ++ {0.0} {i-1.ca} {790.N} 126.92156 0.48237 0.84288 ++ {0.0} {i.n} 0.0 6.4343 1 {} 0 14 {790.H} 8.76106 0.03351 0.06756 ++ {0.0} {i.hn} {789.CB} 41.79411 1.17384 1.71151 ++ {0.0} {i-1.cb} {790.N} 126.92816 0.48144 0.79346 ++ {0.0} {i.n} 0.0 4.6194 1 {} 0 15 {877.H} 9.01524 0.04356 0.06510 ++ {0.0} {i.hn} {876.CB} 40.04790 1.02795 1.43908 ++ {0.0} {i-1.cb} {877.N} 127.07564 0.49907 0.77539 ++ {0.0} {i.n} 0.0 3.6421 1 {} 0 16 {853.H} 8.52024 0.03560 0.08222 ++ {0.0} {i.hn} {852.CA} 55.66580 1.05800 1.87979 ++ {0.0} {i-1.ca} {853.N} 127.01022 0.50661 0.92179 ++ {0.0} {i.n} 0.0 9.0065 1 {} 0 17 {853.H} 8.51972 0.03809 0.07094 ++ {0.0} {i.hn} {852.CB} 29.87034 1.02930 1.57941 ++ {0.0} {i-1.cb} {853.N} 127.02096 0.53333 0.87463 ++ {0.0} {i.n} 0.0 4.5147 1 {} 0 18 {837.H} 8.28851 0.04325 0.12701 ++ {0.0} {i.hn} {836.ca} 55.11937 1.18242 2.04406 ++ {0.0} {i-1.ca} {837.N} 125.50571 0.48573 0.93675 ++ {0.0} {i.n} 0.0 22.7505 1 {} 0 19 {837.H} 8.28887 0.04241 0.10394 ++ {0.0} {i.hn} {836.CB} 31.60531 1.04423 1.85164 ++ {0.0} {i-1.cb} {837.N} 125.50589 0.47880 0.89500 ++ {0.0} {i.n} 0.0 12.4332 1 {} 0 20 {858.H} 7.21129 0.04675 0.08178 ++ {0.0} {i.hn} {857.ca} 53.18948 1.01270 1.38020 ++ {0.0} {i-1.ca} {858.N} 126.96525 0.47231 0.72611 ++ {0.0} {i.n} 0.0 3.5138 1 {} 0 21 {858.H} 7.20987 0.04489 0.04371 ++ {0.0} {i.hn} {857.CB} 33.85987 1.01514 0.99021 ++ {0.0} {i-1.cb} {858.N} 126.97324 0.51784 0.50107 ++ {0.0} {i.n} 0.0 1.5746 1 {} 0 22 {859.H} 6.53937 0.03842 0.05120 ++ {0.0} {i.hn} {858.ca} 57.25422 1.03676 1.29597 ++ {0.0} {i-1.ca} {859.N} 125.48344 0.48133 0.65901 ++ {0.0} {i.n} 0.0 2.5767 1 {} 0 23 {843.H} 9.36281 0.04056 0.07549 ++ {0.0} {i.hn} {842.ca} 63.19921 1.02592 1.57528 ++ {0.0} {i-1.ca} {843.N} 123.66241 0.49074 0.80969 ++ {0.0} {i.n} 0.0 4.6438 1 {} 0 24 {843.H} 9.36146 0.03651 0.04318 ++ {0.0} {i.hn} {842.CB} 39.16776 0.96140 1.12907 ++ {0.0} {i-1.cb} {843.N} 123.68075 0.47551 0.58528 ++ {0.0} {i.n} 0.0 2.1135 1 {} 0 25 {846.H} 9.03283 0.03950 0.09132 ++ {0.0} {i.hn} {845.CA} 56.79153 1.00189 1.67147 ++ {0.0} {i-1.ca} {846.N} 123.55512 0.48402 0.87615 ++ {0.0} {i.n} 0.0 8.5622 1 {} 0 26 {846.H} 9.03355 0.03944 0.06722 ++ {0.0} {i.hn} {845.CB} 42.98736 0.95208 1.44016 ++ {0.0} {i-1.cb} {846.N} 123.55072 0.49474 0.81967 ++ {0.0} {i.n} 0.0 4.7362 1 {} 0 27 {852.H} 8.43293 0.03883 0.08091 ++ {0.0} {i.hn} {851.CA} 64.67993 1.00220 1.50331 ++ {0.0} {i-1.ca} {852.N} 125.25392 0.57591 0.94429 ++ {0.0} {i.n} 0.0 4.5109 1 {} 0 28 {788.H} 8.40410 0.03872 0.10149 ++ {0.0} {i.hn} {787.ca} 56.19460 1.08095 1.84646 ++ {0.0} {i-1.ca} {788.N} 124.16951 0.47974 0.91222 ++ {0.0} {i.n} 0.0 16.5010 1 {} 0 29 {852.H} 8.43498 0.04756 0.05978 ++ {0.0} {i.hn} {851.CB} 32.14651 1.01909 1.27485 ++ {0.0} {i-1.cb} {852.N} 125.21664 0.47972 0.64214 ++ {0.0} {i.n} 0.0 2.4577 1 {} 0 30 {788.H} 8.40430 0.03782 0.09030 ++ {0.0} {i.hn} {787.CB} 30.66802 1.10717 1.86323 ++ {0.0} {i-1.cb} {788.N} 124.18414 0.50592 0.92332 ++ {0.0} {i.n} 0.0 9.2909 1 {} 0 31 {880.H} 8.29533 0.03428 0.06750 ++ {0.0} {i.hn} {879.CA} 60.83162 0.97996 1.58733 ++ {0.0} {i-1.ca} {880.N} 123.97752 0.47063 0.80550 ++ {0.0} {i.n} 0.0 5.6352 1 {} 0 32 {880.H} 8.29391 0.03122 0.04194 ++ {0.0} {i.hn} {879.CB} 27.82438 0.97660 1.16019 ++ {0.0} {i-1.cb} {880.N} 123.98462 0.48033 0.62508 ++ {0.0} {i.n} 0.0 2.3267 1 {} 0 33 {854.H} 9.40572 0.04248 0.09597 ++ {0.0} {i.hn} {853.CA} 58.14867 0.99816 1.58609 ++ {0.0} {i-1.ca} {854.N} 123.01010 0.45797 0.78524 ++ {0.0} {i.n} 0.0 5.6956 1 {} 0 34 {800.H} 9.12602 0.03986 0.08442 ++ {0.0} {i.hn} {799.CA} 55.87038 1.05456 1.65537 ++ {0.0} {i-1.ca} {800.N} 122.97240 0.46963 0.80040 ++ {0.0} {i.n} 0.0 5.4975 1 {} 0 35 {800.H} 9.12274 0.03934 0.05725 ++ {0.0} {i.hn} {799.cb} 41.73761 1.03462 1.38891 ++ {0.0} {i-1.cb} {800.N} 122.99424 0.52050 0.75517 ++ {0.0} {i.n} 0.0 2.9601 1 {} 0 36 {854.H} 9.40193 0.05476 0.06774 ++ {0.0} {i.hn} {853.CB} 33.25830 0.94360 1.17887 ++ {0.0} {i-1.cb} {854.N} 123.00161 0.43981 0.58239 ++ {0.0} {i.n} 0.0 2.4053 1 {} 0 37 {839.H} 8.68640 0.04080 0.11198 ++ {0.0} {i.hn} {838.CA} 62.03089 1.09128 1.94931 ++ {0.0} {i-1.ca} {839.N} 123.04285 0.50184 0.95180 ++ {0.0} {i.n} 0.0 15.7231 1 {} 0 38 {829.H} 8.78157 0.05575 0.07965 ++ {0.0} {i.hn} {828.ca} 59.01598 1.07808 1.89678 ++ {0.0} {i-1.ca} {829.N} 123.01998 0.59019 1.54176 ++ {0.0} {i.n} 0.0 10.8400 1 {} 0 39 {830.H} 8.83080 0.03766 0.10282 ++ {0.0} {i.hn} {829.CB} 59.09568 1.07794 1.86008 ++ {0.0} {i-1.ca} {830.N} 122.51992 0.56115 1.32206 ++ {0.0} {i.n} 0.0 9.5153 1 {} 0 40 {829.H} 8.78487 0.03624 0.06734 ++ {0.0} {i.hn} {828.CB} 41.88785 1.01874 1.48166 ++ {0.0} {i-1.cb} {829.N} 123.05970 0.49583 0.81848 ++ {0.0} {i.n} 0.0 4.6542 1 {} 0 41 {839.H} 8.68696 0.04000 0.07421 ++ {0.0} {i.hn} {838.CB} 32.13610 0.94165 1.61080 ++ {0.0} {i-1.cb} {839.N} 123.04062 0.52306 0.90248 ++ {0.0} {i.n} 0.0 5.9196 1 {} 0 42 {830.H} 8.82855 0.05539 0.08301 ++ {0.0} {i.hn} {829.CB} 28.31021 1.02540 1.50557 ++ {0.0} {i-1.cb} {830.N} 122.53442 0.48060 0.76319 ++ {0.0} {i.n} 0.0 3.9456 1 {} 0 43 {815.H} 8.74436 0.04366 0.05670 ++ {0.0} {i.hn} {814.CB} 28.01753 1.05889 1.27201 ++ {0.0} {i-1.cb} {815.N} 122.88619 0.49911 0.64195 ++ {0.0} {i.n} 0.0 2.2773 1 {} 0 44 {898.H} 8.39068 0.04059 0.09216 ++ {0.0} {i.hn} {897.CB} 69.86612 1.03566 1.78480 ++ {0.0} {i-1.cb} {898.N} 123.12099 0.51300 0.94274 ++ {0.0} {i.n} 0.0 10.0151 1 {} 0 45 {898.H} 8.39087 0.03957 0.12312 ++ {0.0} {i.hn} {897.CA} 62.63942 1.05953 1.98305 ++ {0.0} {i-1.ca} {898.N} 123.12457 0.51053 0.98204 ++ {0.0} {i.n} 0.0 21.2653 1 {} 0 46 {787.H} 8.38180 0.04116 0.11167 ++ {0.0} {i.hn} {786.CA} 55.78255 1.26311 2.21085 ++ {0.0} {i-1.ca} {787.N} 122.92678 0.49540 0.97472 ++ {0.0} {i.n} 0.0 50.1018 1 {} 0 47 {812.H} 8.47024 0.04011 0.08588 ++ {0.0} {i.hn} {811.ca} 57.75892 0.97481 1.69703 ++ {0.0} {i-1.ca} {812.N} 122.51264 0.48173 0.88567 ++ {0.0} {i.n} 0.0 10.0662 1 {} 0 48 {786.H} 8.42638 0.03925 0.14954 ++ {0.0} {i.hn} {785.ca} 55.53327 1.17811 2.13051 ++ {0.0} {i-1.ca} {786.N} 122.19624 0.51395 2.00671 ++ {0.0} {i.n} 0.0 64.3855 1 {} 0 49 {855.H} 8.48758 0.03623 0.08030 ++ {0.0} {i.hn} {854.CA} 58.87617 0.95214 1.59033 ++ {0.0} {i-1.ca} {855.N} 121.55016 0.49042 0.86484 ++ {0.0} {i.n} 0.0 6.8724 1 {} 0 50 {799.H} 8.33427 0.04561 0.12433 ++ {0.0} {i.hn} {798.ca} 59.16493 1.03441 1.82835 ++ {0.0} {i-1.ca} {799.N} 121.52454 0.49998 0.93549 ++ {0.0} {i.n} 0.0 12.6053 1 {} 0 51 {855.H} 8.48703 0.03746 0.06612 ++ {0.0} {i.hn} {854.CB} 40.33296 1.09661 1.65432 ++ {0.0} {i-1.cb} {855.N} 121.53516 0.49992 0.81336 ++ {0.0} {i.n} 0.0 4.3580 1 {} 0 52 {799.H} 8.33257 0.04177 0.07541 ++ {0.0} {i.hn} {798.CB} 40.22753 1.09272 1.63778 ++ {0.0} {i-1.cb} {799.N} 121.52563 0.48891 0.81632 ++ {0.0} {i.n} 0.0 4.9211 1 {} 0 53 {786.H} 8.42583 0.03646 0.09040 ++ {0.0} {i.hn} {785.cb} 33.16525 1.21326 1.73323 ++ {0.0} {i-1.cb} {786.N} 122.19028 0.52550 1.61522 ++ {0.0} {i.n} 0.0 25.7263 1 {} 0 54 {787.H} 8.38207 0.03380 0.11135 ++ {0.0} {i.hn} {786.CB} 29.81489 1.15176 1.64538 ++ {0.0} {i-1.cb} {787.N} 122.93903 0.49356 0.95720 ++ {0.0} {i.n} 0.0 26.8178 1 {} 0 55 {812.H} 8.46797 0.04150 0.07178 ++ {0.0} {i.hn} {811.CB} 30.96720 1.06400 1.50746 ++ {0.0} {i-1.cb} {812.N} 122.50020 0.49521 0.74779 ++ {0.0} {i.n} 0.0 3.3178 1 {} 0 56 {814.H} 8.20650 0.03876 0.08838 ++ {0.0} {i.hn} {813.ca} 59.57510 0.98372 1.81276 ++ {0.0} {i-1.ca} {814.N} 122.54323 0.50168 0.92521 ++ {0.0} {i.n} 0.0 10.4341 1 {} 0 57 {814.H} 8.20731 0.03891 0.06366 ++ {0.0} {i.hn} {813.CB} 29.03477 1.05421 1.62755 ++ {0.0} {i-1.cb} {814.N} 122.55082 0.49355 0.77317 ++ {0.0} {i.n} 0.0 3.7503 1 {} 0 58 {883.H} 7.75310 0.04373 0.06807 ++ {0.0} {i.hn} {882.CB} 66.12299 1.13823 1.64325 ++ {0.0} {i-1.cb} {883.N} 122.00787 0.45559 0.74835 ++ {0.0} {i.n} 0.0 4.5483 1 {} 0 59 {792.H} 7.86594 0.04317 0.11063 ++ {0.0} {i.hn} {791.ca} 56.39481 1.13056 1.93884 ++ {0.0} {i-1.ca} {792.N} 122.07956 0.49531 0.89286 ++ {0.0} {i.n} 0.0 8.2361 1 {} 0 60 {883.H} 7.75557 0.04088 0.10496 ++ {0.0} {i.hn} {882.CA} 56.38822 1.06462 1.79114 ++ {0.0} {i-1.ca} {883.N} 122.01174 0.48280 0.87263 ++ {0.0} {i.n} 0.0 8.4420 1 {} 0 61 {792.H} 7.86613 0.05385 0.09658 ++ {0.0} {i.hn} {791.CB} 38.00268 1.17687 1.77899 ++ {0.0} {i-1.cb} {792.N} 122.07239 0.51889 0.90009 ++ {0.0} {i.n} 0.0 6.1258 1 {} 0 62 {797.H} 6.85978 0.03395 0.07228 ++ {0.0} {i.hn} {796.ca} 56.16141 1.04858 1.76377 ++ {0.0} {i-1.ca} {797.N} 121.53722 0.50104 0.91855 ++ {0.0} {i.n} 0.0 9.7501 1 {} 0 63 {797.H} 6.85876 0.03777 0.06217 ++ {0.0} {i.hn} {796.cb} 30.54635 1.14076 1.59970 ++ {0.0} {i-1.cb} {797.N} 121.52417 0.50955 0.81452 ++ {0.0} {i.n} 0.0 4.0489 1 {} 0 64 {824.H} 8.70277 0.03569 0.08364 ++ {0.0} {i.hn} {823.ca} 59.76390 1.06452 1.86419 ++ {0.0} {i-1.ca} {824.N} 120.01236 0.52351 0.96717 ++ {0.0} {i.n} 0.0 10.6573 1 {} 0 65 {803.H} 8.83498 0.05003 0.08939 ++ {0.0} {i.hn} {802.ca} 56.48738 1.12502 1.79807 ++ {0.0} {i-1.ca} {803.N} 120.90826 0.48454 0.82161 ++ {0.0} {i.n} 0.0 5.3414 1 {} 0 66 {828.H} 8.69781 0.04553 0.10814 ++ {0.0} {i.hn} {827.CA} 58.47062 0.92429 1.69729 ++ {0.0} {i-1.ca} {828.N} 121.01190 0.50338 0.93258 ++ {0.0} {i.n} 0.0 11.0308 1 {} 0 67 {798.H} 8.88336 0.04387 0.10075 ++ {0.0} {i.hn} {797.ca} 51.18419 1.07327 1.75209 ++ {0.0} {i-1.ca} {798.N} 120.60928 0.52433 0.92517 ++ {0.0} {i.n} 0.0 6.9019 1 {} 0 68 {804.H} 8.98705 0.03813 0.11281 ++ {0.0} {i.hn} {803.ca} 50.17348 1.05123 1.81004 ++ {0.0} {i-1.ca} {804.N} 119.59557 0.50505 0.91235 ++ {0.0} {i.n} 0.0 8.3986 1 {} 0 69 {803.H} 8.83282 0.04054 0.06197 ++ {0.0} {i.hn} {802.CB} 44.90473 0.99587 1.34166 ++ {0.0} {i-1.cb} {803.N} 120.87652 0.50980 0.75392 ++ {0.0} {i.n} 0.0 3.1193 1 {} 0 70 {828.H} 8.69784 0.04456 0.07802 ++ {0.0} {i.hn} {827.CB} 41.76234 1.05062 1.57254 ++ {0.0} {i-1.cb} {828.N} 121.01123 0.49669 0.82945 ++ {0.0} {i.n} 0.0 4.9253 1 {} 0 71 {824.H} 8.70406 0.03759 0.06766 ++ {0.0} {i.hn} {823.CB} 32.82897 1.02792 1.58336 ++ {0.0} {i-1.cb} {824.N} 120.03660 0.46121 0.76367 ++ {0.0} {i.n} 0.0 4.7225 1 {} 0 72 {798.H} 8.88186 0.04602 0.08606 ++ {0.0} {i.hn} {797.CB} 20.70022 1.17252 1.74469 ++ {0.0} {i-1.cb} {798.N} 120.60501 0.52583 0.90163 ++ {0.0} {i.n} 0.0 5.6972 1 {} 0 73 {804.H} 8.98747 0.03413 0.06875 ++ {0.0} {i.hn} {803.cb} 22.03777 0.99355 1.57356 ++ {0.0} {i-1.cb} {804.N} 119.59758 0.48692 0.85240 ++ {0.0} {i.n} 0.0 6.5176 1 {} 0 74 {811.H} 8.65171 0.04517 0.12209 ++ {0.0} {i.hn} {810.ca} 59.16113 0.98530 1.76711 ++ {0.0} {i-1.ca} {811.N} 119.49618 0.48690 0.90998 ++ {0.0} {i.n} 0.0 12.4021 1 {} 0 75 {822.H} 8.40362 0.03868 0.12516 ++ {0.0} {i.hn} {821.ca} 57.80973 1.04218 1.90855 ++ {0.0} {i-1.ca} {822.N} 119.53640 0.50835 0.95520 ++ {0.0} {i.n} 0.0 13.4361 1 {} 0 76 {822.H} 8.40456 0.03756 0.08537 ++ {0.0} {i.hn} {821.cb} 39.45232 1.00071 1.84778 ++ {0.0} {i-1.cb} {822.N} 119.54028 0.48691 0.90081 ++ {0.0} {i.n} 0.0 10.8398 1 {} 0 77 {811.H} 8.65134 0.03879 0.05828 ++ {0.0} {i.hn} {810.CB} 31.38321 1.13085 1.54564 ++ {0.0} {i-1.cb} {811.N} 119.50765 0.49833 0.75587 ++ {0.0} {i.n} 0.0 3.3642 1 {} 0 78 {856.H} 8.26562 0.05247 0.08960 ++ {0.0} {i.hn} {855.CB} 67.64496 1.00885 1.59168 ++ {0.0} {i-1.cb} {856.N} 119.51075 0.50075 0.85729 ++ {0.0} {i.n} 0.0 5.6446 1 {} 0 79 {823.H} 8.22206 0.04017 0.12372 ++ {0.0} {i.hn} {822.CA} 60.30051 1.00103 1.72035 ++ {0.0} {i-1.ca} {823.N} 120.33932 0.49721 0.89524 ++ {0.0} {i.n} 0.0 8.1497 1 {} 0 80 {826.H} 7.98404 0.03927 0.10544 ++ {0.0} {i.hn} {825.ca} 59.19164 1.05610 1.90301 ++ {0.0} {i-1.ca} {826.N} 120.00883 0.48757 0.91978 ++ {0.0} {i.n} 0.0 14.3160 1 {} 0 81 {890.H} 8.30070 0.04374 0.12235 ++ {0.0} {i.hn} {889.CA} 58.25934 1.08169 1.84868 ++ {0.0} {i-1.ca} {890.N} 119.46265 0.48698 0.89017 ++ {0.0} {i.n} 0.0 9.4475 1 {} 0 82 {856.H} 8.26427 0.04700 0.11224 ++ {0.0} {i.hn} {855.CA} 55.72354 1.06219 1.71539 ++ {0.0} {i-1.ca} {856.N} 119.50483 0.47855 0.86199 ++ {0.0} {i.n} 0.0 8.1792 1 {} 0 83 {902.H} 8.15891 0.03066 0.07965 ++ {0.0} {i.hn} {901.ca} 45.44374 1.12790 1.61128 ++ {0.0} {i-1.ca} {902.N} 120.00833 0.53158 0.75940 ++ {0.0} {i.n} 0.0 206.1256 1 {} 0 84 {826.H} 7.98531 0.04145 0.07672 ++ {0.0} {i.hn} {825.CB} 32.60909 0.97110 1.35309 ++ {0.0} {i-1.cb} {826.N} 120.00060 0.47880 0.75158 ++ {0.0} {i.n} 0.0 3.7778 1 {} 0 85 {823.H} 8.22198 0.03838 0.06365 ++ {0.0} {i.hn} {822.CB} 28.78094 0.93917 1.33780 ++ {0.0} {i-1.cb} {823.N} 120.36652 0.47195 0.74090 ++ {0.0} {i.n} 0.0 3.7791 1 {} 0 86 {890.H} 8.30061 0.03915 0.05937 ++ {0.0} {i.hn} {889.cb} 31.89208 1.04650 1.43196 ++ {0.0} {i-1.cb} {890.N} 119.47894 0.52850 0.79586 ++ {0.0} {i.n} 0.0 3.2899 1 {} 0 87 {806.H} 7.75460 0.03937 0.08417 ++ {0.0} {i.hn} {805.cb} 68.76651 1.06299 1.72500 ++ {0.0} {i-1.cb} {806.N} 120.02186 0.48883 0.87189 ++ {0.0} {i.n} 0.0 7.5126 1 {} 0 88 {836.H} 7.75317 0.04514 0.10241 ++ {0.0} {i.hn} {835.CB} 64.08143 0.99798 1.83636 ++ {0.0} {i-1.cb} {836.N} 120.95645 0.48323 0.90516 ++ {0.0} {i.n} 0.0 12.8140 1 {} 0 89 {895.H} 7.69210 0.03982 0.05689 ++ {0.0} {i.hn} {894.ca} 63.61235 1.12794 1.90791 ++ {0.0} {i-1.ca} {895.N} 120.95769 0.49175 0.88645 ++ {0.0} {i.n} 0.0 8.2370 1 {} 0 90 {893.H} 7.81332 0.03964 0.15902 ++ {0.0} {i.hn} {892.CA} 61.10003 1.14699 1.63856 ++ {0.0} {i-1.ca} {893.N} 120.01739 0.49825 0.94183 ++ {0.0} {i.n} 0.0 14.8135 1 {} 0 91 {836.H} 7.75304 0.04357 0.12447 ++ {0.0} {i.hn} {835.ca} 57.73256 1.02409 1.88022 ++ {0.0} {i-1.ca} {836.N} 120.95698 0.49473 0.93738 ++ {0.0} {i.n} 0.0 15.4422 1 {} 0 92 {793.H} 7.73766 0.03705 0.03776 ++ {0.0} {i.hn} {792.CA} 57.30143 0.95815 0.97376 ++ {0.0} {i-1.ca} {793.N} 119.52828 0.56750 0.58143 ++ {0.0} {i.n} 0.0 1.6665 1 {} 0 93 {895.H} 7.69207 0.03825 0.05353 ++ {0.0} {i.hn} {894.CB} 38.07020 1.09533 1.42979 ++ {0.0} {i-1.cb} {895.N} 120.93462 0.44629 0.62740 ++ {0.0} {i.n} 0.0 2.7358 1 {} 0 94 {893.H} 7.81439 0.03868 0.08657 ++ {0.0} {i.hn} {892.CB} 38.84024 1.08751 1.78205 ++ {0.0} {i-1.cb} {893.N} 120.01888 0.48665 0.86883 ++ {0.0} {i.n} 0.0 7.5727 1 {} 0 95 {885.H} 7.60019 0.03772 0.06588 ++ {0.0} {i.hn} {884.CB} 28.45557 0.99148 1.49440 ++ {0.0} {i-1.cb} {885.N} 119.98205 0.47603 0.76924 ++ {0.0} {i.n} 0.0 4.2326 1 {} 0 96 {886.H} 7.17407 0.04570 0.11914 ++ {0.0} {i.hn} {885.CA} 58.76363 1.06394 1.90093 ++ {0.0} {i-1.ca} {886.N} 120.03629 0.50255 0.91692 ++ {0.0} {i.n} 0.0 9.2638 1 {} 0 97 {886.H} 7.17762 0.03745 0.05881 ++ {0.0} {i.hn} {885.CB} 29.95733 1.05840 1.36833 ++ {0.0} {i-1.cb} {886.N} 120.02996 0.48285 0.71811 ++ {0.0} {i.n} 0.0 3.1702 1 {} 0 98 {845.H} 6.68414 0.04219 0.09488 ++ {0.0} {i.hn} {844.CA} 53.19781 1.04124 1.80905 ++ {0.0} {i-1.ca} {845.N} 120.02431 0.49800 0.92843 ++ {0.0} {i.n} 0.0 11.9810 1 {} 0 99 {845.H} 6.68447 0.04194 0.10866 ++ {0.0} {i.hn} {844.CB} 41.12809 1.03554 1.89946 ++ {0.0} {i-1.cb} {845.N} 120.02245 0.49311 0.92049 ++ {0.0} {i.n} 0.0 12.1952 1 {} 0 100 {842.H} 9.43960 0.04308 0.10699 ++ {0.0} {i.hn} {841.ca} 44.62341 1.06031 1.88883 ++ {0.0} {i-1.cb,ca} {842.N} 118.99170 0.47590 0.88454 ++ {0.0} {i.n} 0.0 11.5000 1 {} 0 101 {801.H} 9.17474 0.05149 0.10158 ++ {0.0} {i.hn} {800.CA} 55.19731 0.97632 1.45603 ++ {0.0} {i-1.ca} {801.N} 119.00465 0.50032 0.80806 ++ {0.0} {i.n} 0.0 4.2231 1 {} 0 102 {801.H} 9.17700 0.04921 0.06922 ++ {0.0} {i.hn} {800.CB} 31.95089 1.13532 1.46739 ++ {0.0} {i-1.cb} {801.N} 119.00837 0.50332 0.74480 ++ {0.0} {i.n} 0.0 3.1247 1 {} 0 103 {869.H} 8.89912 0.04294 0.07908 ++ {0.0} {i.hn} {868.CB} 67.68528 1.11185 1.60563 ++ {0.0} {i-1.cb} {869.N} 118.53782 0.48157 0.79472 ++ {0.0} {i.n} 0.0 4.6481 1 {} 0 104 {849.H} 8.83886 0.03704 0.08955 ++ {0.0} {i.hn} {848.CB} 63.20585 1.04272 1.82913 ++ {0.0} {i-1.cb,ca} {849.N} 117.96645 0.48738 0.88322 ++ {0.0} {i.n} 0.0 8.6560 1 {} 0 105 {849.H} 8.83899 0.05407 0.11021 ++ {0.0} {i.hn} {848.ca} 61.36354 1.20188 1.71697 ++ {0.0} {i-1.ca,cb} {849.N} 117.95657 0.50089 0.92721 ++ {0.0} {i.n} 0.0 10.9200 1 {} 0 106 {869.H} 8.89999 0.04332 0.09135 ++ {0.0} {i.hn} {868.ca} 55.33897 0.98186 1.58963 ++ {0.0} {i-1.ca} {869.N} 118.53889 0.51692 0.90255 ++ {0.0} {i.n} 0.0 6.4000 1 {} 0 107 {870.H} 9.04467 0.03861 0.07644 ++ {0.0} {i.hn} {869.ca} 53.37508 0.97095 1.45862 ++ {0.0} {i-1.ca} {870.N} 119.13468 0.48570 0.78525 ++ {0.0} {i.n} 0.0 4.2413 1 {} 0 108 {862.H} 8.95487 0.03569 0.05572 ++ {0.0} {i.hn} {861.CA} 53.74616 1.08157 1.47076 ++ {0.0} {i-1.ca} {862.N} 117.56000 0.48338 0.72070 ++ {0.0} {i.n} 0.0 3.1935 1 {} 0 109 {870.H} 9.04151 0.03882 0.04763 ++ {0.0} {i.hn} {869.CB} 29.23848 1.04810 1.23905 ++ {0.0} {i-1.cb} {870.N} 119.12331 0.42449 0.53781 ++ {0.0} {i.n} 0.0 2.2175 1 {} 0 110 {887.H} 8.40801 0.03681 0.09423 ++ {0.0} {i.hn} {886.CA} 59.41471 0.95554 1.62770 ++ {0.0} {i-1.ca} {887.N} 119.01297 0.48586 0.86824 ++ {0.0} {i.n} 0.0 7.6319 1 {} 0 111 {791.H} 8.35422 0.05589 0.14166 ++ {0.0} {i.hn} {790.CA} 58.01558 0.99531 1.92283 ++ {0.0} {i-1.ca} {791.N} 118.02411 0.52721 1.15820 ++ {0.0} {i.n} 0.0 18.7206 1 {} 0 112 {887.H} 8.40894 0.03244 0.04511 ++ {0.0} {i.hn} {886.CB} 41.71757 0.98630 1.26001 ++ {0.0} {i-1.cb} {887.N} 118.95033 0.48194 0.65933 ++ {0.0} {i.n} 0.0 2.5724 1 {} 0 113 {791.H} 8.35251 0.05823 0.12680 ++ {0.0} {i.hn} {790.CB} 41.80912 1.20818 1.96768 ++ {0.0} {i-1.cb} {791.N} 118.01746 0.52689 0.97822 ++ {0.0} {i.n} 0.0 11.3350 1 {} 0 114 {871.H} 8.23249 0.03961 0.06132 ++ {0.0} {i.hn} {870.cb} 68.29792 0.98823 1.50895 ++ {0.0} {i-1.cb,ca} {871.N} 117.99523 0.46765 0.72899 ++ {0.0} {i.n} 0.0 3.6848 1 {} 0 115 {871.H} 8.23268 0.03995 0.08621 ++ {0.0} {i.hn} {870.CA} 65.19156 0.98757 1.64478 ++ {0.0} {i-1.ca,cb} {871.N} 118.00731 0.50580 0.91242 ++ {0.0} {i.n} 0.0 8.2906 1 {} 0 116 {825.H} 8.30249 0.03944 0.09232 ++ {0.0} {i.hn} {824.ca} 61.06049 1.11817 1.91054 ++ {0.0} {i-1.ca} {825.N} 118.00977 0.49507 0.91734 ++ {0.0} {i.n} 0.0 11.0538 1 {} 0 117 {816.H} 8.03489 0.03996 0.11668 ++ {0.0} {i.hn} {815.ca} 60.56895 1.00780 1.71232 ++ {0.0} {i-1.ca} {816.N} 117.94010 0.47827 0.86073 ++ {0.0} {i.n} 0.0 8.1145 1 {} 0 118 {813.H} 8.09623 0.04504 0.12234 ++ {0.0} {i.hn} {812.CA} 63.02903 1.12662 1.87193 ++ {0.0} {i-1.ca} {813.N} 117.46145 0.50604 0.92288 ++ {0.0} {i.n} 0.0 9.2213 1 {} 0 119 {816.H} 8.03520 0.03668 0.05615 ++ {0.0} {i.hn} {815.CB} 38.07419 1.03620 1.43791 ++ {0.0} {i-1.cb} {816.N} 117.89963 0.51082 0.76861 ++ {0.0} {i.n} 0.0 3.2816 1 {} 0 120 {813.H} 8.09407 0.05177 0.08602 ++ {0.0} {i.hn} {812.cb} 38.36205 1.01816 1.39524 ++ {0.0} {i-1.cb} {813.N} 117.44807 0.47683 0.71711 ++ {0.0} {i.n} 0.0 3.2768 1 {} 0 121 {825.H} 8.30415 0.03436 0.05362 ++ {0.0} {i.hn} {824.cb} 30.72302 1.02883 1.50192 ++ {0.0} {i-1.cb} {825.N} 118.00407 0.50107 0.77290 ++ {0.0} {i.n} 0.0 3.5531 1 {} 0 122 {867.H} 8.14839 0.05676 0.06516 ++ {0.0} {i.hn} {866.CB} 32.48068 1.12766 1.42725 ++ {0.0} {i-1.cb} {867.N} 117.77191 0.51236 0.67088 ++ {0.0} {i.n} 0.0 2.3539 1 {} 0 123 {817.H} 7.82100 0.04686 0.09727 ++ {0.0} {i.hn} {816.ca} 66.57534 1.03776 1.84739 ++ {0.0} {i-1.ca} {817.N} 117.50792 0.49387 0.91066 ++ {0.0} {i.n} 0.0 10.4167 1 {} 0 124 {896.H} 7.77011 0.03417 0.08635 ++ {0.0} {i.hn} {895.ca} 57.71903 1.00677 1.83588 ++ {0.0} {i-1.ca} {896.N} 119.05256 0.49662 0.94404 ++ {0.0} {i.n} 0.0 16.4085 1 {} 0 125 {818.H} 7.82900 0.03529 0.11190 ++ {0.0} {i.hn} {817.ca} 59.20588 1.08035 1.89140 ++ {0.0} {i-1.ca} {818.N} 118.33560 0.48401 0.88783 ++ {0.0} {i.n} 0.0 9.8112 1 {} 0 126 {795.H} 7.89530 0.04346 0.07965 ++ {0.0} {i.hn} {794.CA} 59.00309 1.36308 1.94725 ++ {0.0} {i-1.ca} {795.N} 117.99741 0.53740 1.20909 ++ {0.0} {i.n} 0.0 15.8725 1 {} 0 127 {892.H} 7.68452 0.04467 0.09771 ++ {0.0} {i.hn} {891.CA} 58.41212 1.15051 1.93252 ++ {0.0} {i-1.ca} {892.N} 118.01133 0.49286 0.92779 ++ {0.0} {i.n} 0.0 13.8307 1 {} 0 128 {873.H} 7.88129 0.03913 0.07329 ++ {0.0} {i.hn} {872.ca} 55.17063 1.02733 1.60743 ++ {0.0} {i-1.ca} {873.N} 117.42682 0.48608 0.84301 ++ {0.0} {i.n} 0.0 6.1182 1 {} 0 129 {892.H} 7.68459 0.04480 0.08639 ++ {0.0} {i.hn} {891.CB} 41.15938 1.02137 1.64003 ++ {0.0} {i-1.cb} {892.N} 118.00880 0.50118 0.88636 ++ {0.0} {i.n} 0.0 7.0237 1 {} 0 130 {873.H} 7.88174 0.05159 0.08723 ++ {0.0} {i.hn} {872.cb} 41.07800 1.08696 1.58317 ++ {0.0} {i-1.cb} {873.N} 117.42068 0.47458 0.78142 ++ {0.0} {i.n} 0.0 4.5995 1 {} 0 131 {810.H} 7.60860 0.03661 0.03408 ++ {0.0} {i.hn} {809.CB} 34.06036 0.94653 0.89309 ++ {0.0} {i-1.cb} {810.N} 119.14281 0.37943 0.35388 ++ {0.0} {i.n} 0.0 1.5230 1 {} 0 132 {818.H} 7.82971 0.03906 0.08157 ++ {0.0} {i.hn} {817.CB} 32.65251 1.14791 1.68235 ++ {0.0} {i-1.cb} {818.N} 118.37659 0.46511 0.78691 ++ {0.0} {i.n} 0.0 5.2756 1 {} 0 133 {810.H} 7.61005 0.03549 0.07603 ++ {0.0} {i.hn} {809.ca} 59.92296 1.06441 1.83076 ++ {0.0} {i-1.ca} {810.N} 119.04190 0.48185 0.86706 ++ {0.0} {i.n} 0.0 8.1049 1 {} 0 134 {795.H} 7.89725 0.03998 0.08793 ++ {0.0} {i.hn} {794.CB} 29.05563 1.64837 2.35481 ++ {0.0} {i-1.cb} {795.N} 118.00031 0.51478 0.90049 ++ {0.0} {i.n} 0.0 6.4831 1 {} 0 135 {817.H} 7.82105 0.03866 0.06072 ++ {0.0} {i.hn} {816.CB} 31.37183 0.98629 1.35121 ++ {0.0} {i-1.cb} {817.N} 117.51969 0.45204 0.64989 ++ {0.0} {i.n} 0.0 2.8908 1 {} 0 136 {881.H} 9.14347 0.05406 0.10645 ++ {0.0} {i.hn} {880.ca} 59.39785 1.06060 1.66731 ++ {0.0} {i-1.ca} {881.N} 115.98707 0.46543 0.81023 ++ {0.0} {i.n} 0.0 6.2715 1 {} 0 137 {881.H} 9.14248 0.05297 0.07998 ++ {0.0} {i.hn} {880.CB} 39.54641 1.12730 1.52210 ++ {0.0} {i-1.cb} {881.N} 116.00989 0.52395 0.77428 ++ {0.0} {i.n} 0.0 3.1128 1 {} 0 138 {821.H} 8.80852 0.03735 0.08781 ++ {0.0} {i.hn} {820.ca} 52.41356 1.00164 1.66643 ++ {0.0} {i-1.ca} {821.N} 116.15282 0.50842 0.87578 ++ {0.0} {i.n} 0.0 5.8590 1 {} 0 139 {821.H} 8.80897 0.03845 0.06226 ++ {0.0} {i.hn} {820.CB} 41.93036 1.05424 1.46995 ++ {0.0} {i-1.cb} {821.N} 116.22122 0.52108 0.79367 ++ {0.0} {i.n} 0.0 3.4087 1 {} 0 140 {884.H} 8.38313 0.03649 0.10401 ++ {0.0} {i.hn} {883.ca} 61.58706 1.02595 1.75014 ++ {0.0} {i-1.ca} {884.N} 115.50784 0.50472 0.93036 ++ {0.0} {i.n} 0.0 10.3764 1 {} 0 141 {868.H} 8.59585 0.04685 0.11733 ++ {0.0} {i.hn} {867.ca} 54.74990 1.04110 1.76819 ++ {0.0} {i-1.ca} {868.N} 115.44764 0.48164 0.89166 ++ {0.0} {i.n} 0.0 10.9332 1 {} 0 142 {848.H} 8.58013 0.05289 0.20791 ++ {0.0} {i.hn} {847.ca} 43.72540 1.04213 1.86719 ++ {0.0} {i-1.cb,ca} {848.N} 116.01883 0.50720 0.97075 ++ {0.0} {i.n} 0.0 18.8838 1 {} 0 143 {884.H} 8.38275 0.03843 0.06587 ++ {0.0} {i.hn} {883.CB} 37.48120 0.97764 1.45114 ++ {0.0} {i-1.cb} {884.N} 115.49385 0.48152 0.77495 ++ {0.0} {i.n} 0.0 4.1614 1 {} 0 144 {868.H} 8.59569 0.04402 0.09041 ++ {0.0} {i.hn} {867.CB} 34.05146 1.12586 1.76524 ++ {0.0} {i-1.cb} {868.N} 115.43788 0.50746 0.87729 ++ {0.0} {i.n} 0.0 5.9936 1 {} 0 145 {835.H} 8.17255 0.03945 0.07836 ++ {0.0} {i.hn} {834.cb} 69.94574 1.12456 1.74154 ++ {0.0} {i-1.cb} {835.N} 116.60903 0.49487 0.82178 ++ {0.0} {i.n} 0.0 4.7894 1 {} 0 146 {835.H} 8.17191 0.03966 0.11006 ++ {0.0} {i.hn} {834.ca} 59.63682 1.07910 1.83608 ++ {0.0} {i-1.ca} {835.N} 116.59602 0.51128 0.93074 ++ {0.0} {i.n} 0.0 9.0516 1 {} 0 147 {888.H} 7.64115 0.03989 0.10997 ++ {0.0} {i.hn} {887.CA} 58.84698 1.03069 1.91742 ++ {0.0} {i-1.ca} {888.N} 116.99030 0.47630 0.89342 ++ {0.0} {i.n} 0.0 13.0854 1 {} 0 148 {888.H} 7.64130 0.04638 0.08132 ++ {0.0} {i.hn} {887.CB} 32.19530 1.06236 1.59902 ++ {0.0} {i-1.cb} {888.N} 117.00591 0.50275 0.84317 ++ {0.0} {i.n} 0.0 5.0346 1 {} 0 149 {820.H} 7.44218 0.05607 0.10333 ++ {0.0} {i.hn} {819.CA} 61.50701 1.17982 1.92083 ++ {0.0} {i-1.ca} {820.N} 115.55681 0.51646 0.93237 ++ {0.0} {i.n} 0.0 8.3505 1 {} 0 150 {872.H} 7.30608 0.05761 0.10528 ++ {0.0} {i.hn} {871.ca} 60.10771 1.03563 1.86448 ++ {0.0} {i-1.ca} {872.N} 115.52415 0.49544 0.90050 ++ {0.0} {i.n} 0.0 8.9105 1 {} 0 151 {820.H} 7.44395 0.03542 0.05030 ++ {0.0} {i.hn} {819.CB} 38.33198 0.88192 1.16803 ++ {0.0} {i-1.cb} {820.N} 115.55203 0.48617 0.68239 ++ {0.0} {i.n} 0.0 2.7257 1 {} 0 152 {872.H} 7.30592 0.05935 0.10252 ++ {0.0} {i.hn} {871.CB} 26.88981 1.09694 1.76125 ++ {0.0} {i-1.cb} {872.N} 115.52243 0.48766 0.83405 ++ {0.0} {i.n} 0.0 5.6116 1 {} 0 153 {796.H} 7.16925 0.05728 0.11192 ++ {0.0} {i.hn} {795.ca} 58.40200 1.09211 1.79087 ++ {0.0} {i-1.ca} {796.N} 115.30436 0.49413 0.87689 ++ {0.0} {i.n} 0.0 7.2128 1 {} 0 154 {796.H} 7.17149 0.04174 0.06535 ++ {0.0} {i.hn} {795.CB} 30.55478 1.04645 1.47511 ++ {0.0} {i-1.cb} {796.N} 115.32477 0.47520 0.72584 ++ {0.0} {i.n} 0.0 3.4399 1 {} 0 155 {809.H} 6.42016 0.05297 0.11246 ++ {0.0} {i.hn} {808.ca} 61.29371 1.06397 1.78374 ++ {0.0} {i-1.ca} {809.N} 116.50559 0.51281 0.91226 ++ {0.0} {i.n} 0.0 7.3539 1 {} 0 156 {809.H} 6.41885 0.03093 0.03871 ++ {0.0} {i.hn} {808.CB} 26.17161 1.00725 1.17883 ++ {0.0} {i-1.cb} {809.N} 116.49805 0.49643 0.61690 ++ {0.0} {i.n} 0.0 2.1465 1 {} 0 157 {831.H} 8.01392 0.04066 0.07887 ++ {0.0} {i.hn} {830.ca} 60.41854 1.03335 1.64823 ++ {0.0} {i-1.ca} {831.N} 114.68304 0.49533 0.84319 ++ {0.0} {i.n} 0.0 5.4603 1 {} 0 158 {834.H} 8.06330 0.04035 0.11891 ++ {0.0} {i.hn} {833.ca} 45.37320 0.99255 1.83855 ++ {0.0} {i-1.cb,ca} {834.N} 114.91556 0.48532 0.91181 ++ {0.0} {i.n} 0.0 13.4122 1 {} 0 159 {897.H} 7.78842 0.04030 0.10897 ++ {0.0} {i.hn} {896.ca} 56.97536 1.11138 1.99537 ++ {0.0} {i-1.ca} {897.N} 114.00274 0.50759 0.98975 ++ {0.0} {i.n} 0.0 32.4485 1 {} 0 160 {897.H} 7.78817 0.04063 0.09338 ++ {0.0} {i.hn} {896.CB} 29.63367 1.02349 1.83425 ++ {0.0} {i-1.cb} {897.N} 114.00626 0.50024 0.95276 ++ {0.0} {i.n} 0.0 17.0403 1 {} 0 161 {802.H} 7.44905 0.03536 0.09005 ++ {0.0} {i.hn} {801.ca} 58.12928 1.08504 1.84780 ++ {0.0} {i-1.ca} {802.N} 114.50012 0.49268 0.91429 ++ {0.0} {i.n} 0.0 11.2700 1 {} 0 162 {794.H} 7.43329 0.04609 0.10740 ++ {0.0} {i.hn} {793.CA} 58.18713 1.03922 1.75126 ++ {0.0} {i-1.ca} {794.N} 113.49973 0.50681 0.89244 ++ {0.0} {i.n} 0.0 6.7986 1 {} 0 163 {819.H} 7.25041 0.05349 0.13477 ++ {0.0} {i.hn} {818.ca} 58.49493 1.16793 2.01765 ++ {0.0} {i-1.ca} {819.N} 113.47704 0.48528 0.92679 ++ {0.0} {i.n} 0.0 18.0230 1 {} 0 164 {794.H} 7.43079 0.04175 0.05758 ++ {0.0} {i.hn} {793.CB} 30.10352 1.07888 1.32956 ++ {0.0} {i-1.cb} {794.N} 113.45722 0.45984 0.63075 ++ {0.0} {i.n} 0.0 2.5872 1 {} 0 165 {819.H} 7.25072 0.04112 0.09552 ++ {0.0} {i.hn} {818.CB} 30.62667 1.02444 1.68134 ++ {0.0} {i-1.cb} {819.N} 113.47865 0.47878 0.86954 ++ {0.0} {i.n} 0.0 8.8413 1 {} 0 166 {802.H} 7.44774 0.03829 0.07408 ++ {0.0} {i.hn} {801.CB} 27.46155 1.21034 1.92721 ++ {0.0} {i-1.cb} {802.N} 114.49366 0.47919 0.86727 ++ {0.0} {i.n} 0.0 8.5498 1 {} 0 167 {844.H} 7.14927 0.04338 0.17638 ++ {0.0} {i.hn} {843.CA} 55.26205 1.08929 1.94576 ++ {0.0} {i-1.ca} {844.N} 114.60104 0.50611 0.92815 ++ {0.0} {i.n} 0.0 9.7864 1 {} 0 168 {874.H} 7.09566 0.05575 0.07965 ++ {0.0} {i.hn} {873.CA} 54.86473 1.08833 1.68406 ++ {0.0} {i-1.ca} {874.N} 114.47986 0.48943 0.86498 ++ {0.0} {i.n} 0.0 6.9863 1 {} 0 169 {874.H} 7.09483 0.05363 0.11340 ++ {0.0} {i.hn} {873.CB} 37.58872 1.17980 1.87081 ++ {0.0} {i-1.cb} {874.N} 114.49249 0.49711 0.88754 ++ {0.0} {i.n} 0.0 7.5754 1 {} 0 170 {844.H} 7.15026 0.04737 0.08470 ++ {0.0} {i.hn} {843.CB} 18.05243 1.00591 1.64387 ++ {0.0} {i-1.cb} {844.N} 114.61400 0.52133 0.89551 ++ {0.0} {i.n} 0.0 5.7591 1 {} 0 171 {833.H} 8.55305 0.05023 0.07091 ++ {0.0} {i.hn} {832.CB} 72.14111 1.01220 1.40370 ++ {0.0} {i-1.cb} {833.N} 111.98902 0.49244 0.75837 ++ {0.0} {i.n} 0.0 3.5340 1 {} 0 172 {833.H} 8.55281 0.04190 0.10559 ++ {0.0} {i.hn} {832.ca} 61.67901 0.97325 1.70105 ++ {0.0} {i-1.ca} {833.N} 111.98902 0.49983 0.90984 ++ {0.0} {i.n} 0.0 9.0464 1 {} 0 173 {847.H} 8.60754 0.04489 0.10863 ++ {0.0} {i.hn} {846.CA} 53.97301 0.98985 1.83938 ++ {0.0} {i-1.ca} {847.N} 112.50420 0.47553 0.87540 ++ {0.0} {i.n} 0.0 10.2151 1 {} 0 174 {847.H} 8.60621 0.04924 0.08472 ++ {0.0} {i.hn} {846.CB} 34.42581 1.05999 1.71402 ++ {0.0} {i-1.cb} {847.N} 112.51829 0.45355 0.75900 ++ {0.0} {i.n} 0.0 4.9782 1 {} 0 175 {808.H} 7.66025 0.04819 0.11160 ++ {0.0} {i.hn} {807.ca} 59.46060 1.01428 1.81184 ++ {0.0} {i-1.ca} {808.N} 111.48252 0.48944 0.92128 ++ {0.0} {i.n} 0.0 13.8143 1 {} 0 176 {808.H} 7.66031 0.03657 0.07859 ++ {0.0} {i.hn} {807.CB} 30.93584 1.05836 1.66050 ++ {0.0} {i-1.cb} {808.N} 111.48258 0.46845 0.82224 ++ {0.0} {i.n} 0.0 6.6416 1 {} 0 177 {784.H} 8.61517 0.03247 0.18047 ++ {0.0} {i.hn} {783.CB} 63.99911 1.15024 1.64319 ++ {0.0} {i-1.cb} {784.N} 110.99805 0.50910 1.71099 ++ {0.0} {i.n} 0.0 92.6891 1 {} 0 178 {784.H} 8.61516 0.03245 0.19816 ++ {0.0} {i.hn} {783.CA} 58.49306 1.19248 1.70355 ++ {0.0} {i-1.ca} {784.N} 110.99787 0.55328 1.93069 ++ {0.0} {i.n} 0.0 124.5832 1 {} 0 179 {901.H} 8.45297 0.03046 0.13334 ++ {0.0} {i.hn} {900.ca} 57.93363 1.06852 2.12612 ++ {0.0} {i-1.ca} {901.N} 111.02166 0.50886 1.32694 ++ {0.0} {i.n} 0.0 62.4653 1 {} 0 180 {899.H} 8.38103 0.04396 0.14721 ++ {0.0} {i.hn} {898.ca} 57.06639 1.03999 2.14911 ++ {0.0} {i-1.ca} {899.N} 109.38334 0.49041 0.95991 ++ {0.0} {i.n} 0.0 38.1339 1 {} 0 181 {901.H} 8.45294 0.03019 0.11216 ++ {0.0} {i.hn} {900.CB} 39.55721 1.17674 2.10171 ++ {0.0} {i-1.cb} {901.N} 111.02165 0.50650 0.99323 ++ {0.0} {i.n} 0.0 41.6569 1 {} 0 182 {899.H} 8.38067 0.03863 0.11317 ++ {0.0} {i.hn} {898.CB} 30.08839 1.20122 2.02311 ++ {0.0} {i-1.cb} {899.N} 109.38248 0.48284 0.92600 ++ {0.0} {i.n} 0.0 19.7836 1 {} 0 183 {894.H} 7.74095 0.05063 0.09971 ++ {0.0} {i.hn} {893.CA} 54.76053 1.04403 1.79043 ++ {0.0} {i-1.ca} {894.N} 109.91806 0.49019 0.90346 ++ {0.0} {i.n} 0.0 10.3592 1 {} 0 184 {894.H} 7.74176 0.04668 0.08245 ++ {0.0} {i.hn} {893.CB} 18.17885 1.05644 1.67538 ++ {0.0} {i-1.cb} {894.N} 109.92151 0.47803 0.82677 ++ {0.0} {i.n} 0.0 6.0104 1 {} 0 185 {840.H} 8.61321 0.03557 0.09166 ++ {0.0} {i.hn} {839.ca} 65.62043 1.01222 1.87066 ++ {0.0} {i-1.ca} {840.N} 107.92793 0.47957 0.88579 ++ {0.0} {i.n} 0.0 10.6288 1 {} 0 186 {840.H} 8.61344 0.03465 0.06385 ++ {0.0} {i.hn} {839.CB} 31.48155 1.09856 1.60528 ++ {0.0} {i-1.cb} {840.N} 107.92759 0.47148 0.76299 ++ {0.0} {i.n} 0.0 4.2587 1 {} 0 187 {841.H} 7.90903 0.03696 0.13860 ++ {0.0} {i.hn} {840.CA} 44.47814 1.07369 2.06074 ++ {0.0} {i-1.cb,ca} {841.N} 108.00796 0.50396 0.96136 ++ {0.0} {i.n} 0.0 17.5932 1 {} 0 188 {850.H} 7.50009 0.04845 0.13445 ++ {0.0} {i.hn} {849.ca} 52.60850 1.11864 2.07567 ++ {0.0} {i-1.ca} {850.N} 107.96796 0.48924 0.95440 ++ {0.0} {i.n} 0.0 33.0317 1 {} 0 189 {850.H} 7.50006 0.04837 0.13550 ++ {0.0} {i.hn} {849.CB} 39.35539 1.21066 1.72952 ++ {0.0} {i-1.cb} {850.N} 107.96805 0.48579 0.95160 ++ {0.0} {i.n} 0.0 39.5383 1 {} 0 190 {860.H} 7.76011 0.05087 0.07296 ++ {0.0} {i.hn} {859.ca} 60.15927 1.00176 1.33842 ++ {0.0} {i-1.ca} {860.N} 107.07457 0.53642 0.77507 ++ {0.0} {i.n} 0.0 2.9284 1 {} 0 191 {832.H} 8.38429 0.03841 0.06612 ++ {0.0} {i.hn} {831.ca} 65.79054 1.00321 1.46204 ++ {0.0} {i-1.ca} {832.N} 103.03805 0.50781 0.81518 ++ {0.0} {i.n} 0.0 4.1182 1 {} 0 192 {805.H} 6.86432 0.05007 0.10734 ++ {0.0} {i.hn} {804.ca} 58.31488 1.04636 1.87703 ++ {0.0} {i-1.ca} {805.N} 99.80424 0.47995 0.86648 ++ {0.0} {i.n} 0.0 8.3516 1 {} 0 193 {805.H} 6.86355 0.05685 0.07813 ++ {0.0} {i.hn} {804.CB} 29.65451 1.08161 1.46982 ++ {0.0} {i-1.cb} {805.N} 99.78168 0.49504 0.73747 ++ {0.0} {i.n} 0.0 3.1857 1 {} 0 194 {859.H} 6.53558 0.04083 0.03794 ++ {0.0} {i.hn} {858.CB} 31.57656 1.06160 0.98716 ++ {0.0} {i-1.cb} {859.N} 125.48019 0.43674 0.39642 ++ {0.0} {i.n} 0.0 1.1905 1 {} 0 195 {900.H} 8.11747 0.02389 0.03414 ++ {0.0} {i.hn} {899.ca} 45.32980 1.08130 1.54472 ++ {0.0} {i-1.cb,ca} {900.N} 120.02348 0.52965 1.87014 ++ {0.0} {i.n} 0.0 115.1367 1 {} 0 196 {785.H} 8.23789 0.04807 0.10241 ++ {0.0} {i.hn} {784.ca} 45.36527 1.28070 1.82956 ++ {0.0} {i-1.cb,ca} {785.N} 120.01299 0.52337 0.74767 ++ {0.0} {i.n} 0.0 287.6517 1 {} 0 197 {885.H} 7.59897 0.03700 0.11375 ++ {0.0} {i.hn} {884.ca} 60.49279 1.09998 1.89676 ++ {0.0} {i-1.ca} {885.N} 119.92222 0.49390 0.91879 ++ {0.0} {i.n} 0.0 9.3071 1 {} 0 198 {806.H} 7.75522 0.04514 0.16295 ++ {0.0} {i.hn} {805.ca} 60.11943 1.03699 1.94665 ++ {0.0} {i-1.ca} {806.N} 120.02122 0.50593 0.96787 ++ {0.0} {i.n} 0.0 14.9603 1 {} 0 199 {896.H} 7.77014 0.03549 0.08143 ++ {0.0} {i.hn} {895.CB} 29.70465 1.06441 1.88834 ++ {0.0} {i-1.cb} {896.N} 119.04190 0.48185 0.88639 ++ {0.0} {i.n} 0.0 8.1049 1 {} 0 200 {867.H} 8.14816 0.03944 0.09995 ++ {0.0} {i.hn} {866.CA} 62.81481 1.11817 1.94685 ++ {0.0} {i-1.ca} {867.N} 118.00977 0.49507 0.93190 ++ {0.0} {i.n} 0.0 11.0538 1 {} 0 201 {862.H} 8.95857 0.05487 0.06377 ++ {0.0} {i.hn} {861.CB} 36.11728 1.06333 1.18944 ++ {0.0} {i-1.cb} {862.N} 117.53408 0.44292 0.52200 ++ {0.0} {i.n} 0.0 1.5831 1 {} 0 202 {863.H} 7.82936 0.09714 0.12379 ++ {0.0} {i.hn} {862.CA} 59.07362 1.18017 1.47401 ++ {0.0} {i-1.cb,ca} {863.N} 111.45013 0.98032 1.53969 ++ {0.0} {i.n} 0.0 0.9579 1 {} 0 203 {860.H} 7.75488 0.05252 0.05189 ++ {0.0} {i.hn} {859.CB} 36.07357 0.87878 0.87017 ++ {0.0} {i-1.cb} {860.N} 107.15208 0.43104 0.42568 ++ {0.0} {i.n} 0.0 1.0276 1 {} 0 204 {832.H} 8.39309 0.04617 0.05860 ++ {0.0} {i.hn} {831.cb} 33.19211 1.08349 1.42056 ++ {0.0} {i-1.cb} {832.N} 103.06208 0.42817 0.61365 ++ {0.0} {i.n} 0.0 1.4684 1 {} 0 205 {793.H} 7.73909 0.03705 0.04339 ++ {0.0} {i.hn} {792.CB} 42.65278 0.95815 1.09777 ++ {0.0} {i-1.cb} {793.N} 119.52828 0.56750 0.69215 ++ {0.0} {i.n} 0.0 1.6665 1 {} 0 206 {831.H} 8.01392 0.04066 0.08643 ++ {0.0} {i.hn} {830.CB} 39.44807 1.03335 1.71300 ++ {0.0} {i-1.cb} {831.N} 114.68304 0.49533 0.87269 ++ {0.0} {i.n} 0.0 5.4603 1 {} 0 207 {882.H} 7.38268 0.03739 0.05138 ++ {0.0} {i.hn} {881.CA} 57.00351 1.11490 1.43995 ++ {0.0} {i-1.ca} {882.N} 112.60272 0.57928 0.81246 ++ {0.0} {i.n} 0.0 10.3790 0 {} 0 208 {882.H} 7.38234 0.04114 0.04062 ++ {0.0} {i.hn} {881.CB} 34.00136 1.16039 1.14881 ++ {0.0} {i-1.cb} {882.N} 112.60454 0.60688 0.59785 ++ {0.0} {i.n} 0.0 6.1101 0 {} 0 209 {863.H} 7.83520 0.04479 0.03562 ++ {0.0} {i.hn} {862.CB} 29.25939 0.89157 0.77759 ++ {0.0} {i-1.cb} {863.N} 111.62440 0.32515 0.25700 ++ {0.0} {} 0.0 0.4404 0 {} 0 210 {891.H} 8.36422 0.05428 0.14126 ++ {0.0} {i.hn} {890.CA} 58.03558 1.09485 1.99649 ++ {0.0} {i-1.ca} {891.N} 118.02411 0.55611 1.09690 ++ {0.0} {i.n} 0.0 18.7206 0 {} 0 211 {891.H} 8.36251 0.05513 0.12608 ++ {0.0} {i.hn} {890.CB} 41.50912 1.16008 1.98188 ++ {0.0} {i-1.cb} {891.N} 118.01746 0.54066 1.01525 ++ {0.0} {i.n} 0.0 11.3350 0 {} 0 212 {827.H} 8.70978 0.04994 0.11133 ++ {0.0} {i.hn} {826.CB} 30.15530 1.08851 1.69424 ++ {0.0} {i-1.cb} {827.N} 123.03613 0.51975 0.87444 ++ {0.0} {i.n} 0.0 4.0950 0 {} 0 213 {827.H} 8.71376 0.02180 0.08405 ++ {0.0} {i.hn} {826.CA} 59.22612 1.16849 1.70370 ++ {0.0} {i-1.ca} {827.N} 123.02761 0.57714 0.92251 ++ {0.0} {i.n} 0.0 12.3528 0 {} 0 214 {865.H} 8.76763 0.04381 0.06258 ++ {0.0} {i.hn} {864.CB} 29.92432 1.12445 1.46291 ++ {0.0} {i-1.cb} {865.N} 123.02494 0.50185 0.71335 ++ {0.0} {i.n} 0.0 2.2478 0 {} 0 215 {865.H} 8.77341 0.05209 0.10688 ++ {0.0} {i.hn} {864.CA} 57.22722 1.22344 1.60043 ++ {0.0} {i-1.ca} {865.N} 123.02828 0.50092 0.85986 ++ {0.0} {i.n} 0.0 4.5879 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(N) . . 3061 Hz . . . . . . 27477 9 2 . . C 13 CA,CB . . 10856 Hz . . . . . . 27477 9 3 . . N 15 N . . 1950 Hz . . . . . . 27477 9 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Method_ID _Spectral_peak_software.Method_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $NMRView . . 27477 9 stop_ save_