data_34698 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 34698 _Entry.Title ; Regulatory domain dimer of tryptophan hydroxylase 2 in complex with L-Phe ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2022-01-11 _Entry.Accession_date 2022-01-11 _Entry.Last_release_date 2022-01-31 _Entry.Original_release_date 2022-01-31 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype 'SOLUTION NMR' _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 I. Vedel I. M. . . 34698 2 A. Prestel A. . . . 34698 3 P. Harris P. . . . 34698 4 G. Peters G. H.J. . . 34698 5 B. Kragelund B. B. . . 34698 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID OXIDOREDUCTASE . 34698 'Tryptophan hydroxylase 2' . 34698 'aromatic amino acid hydroxylase' . 34698 'serotonin biosynthesis' . 34698 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 2 34698 spectral_peak_list 4 34698 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 341 34698 '15N chemical shifts' 75 34698 '1H chemical shifts' 487 34698 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2023-04-25 . original BMRB . 34698 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 7QRI 'BMRB Entry Tracking System' 34698 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 34698 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID . _Citation.DOI . _Citation.Full_citation . _Citation.Title ; L-Phe is implicated in serotonin biosynthesis: Overrules L-Trp as the superior allosteric regulator of human tryptophan hydroxylase 2 ; _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev . _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD 0353 _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first . _Citation.Page_last . _Citation.Year . _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 I. Vedel I. M. . . 34698 1 2 A. Prestel A. . . . 34698 1 3 Z. Zhang Z. . . . 34698 1 4 N. Skawinska N. T. . . 34698 1 5 H. Stark H. . . . 34698 1 6 P. Harris P. . . . 34698 1 7 B. Kragelund B. B. . . 34698 1 8 G. Peters G. H.J. . . 34698 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 34698 _Assembly.ID 1 _Assembly.Name 'Tryptophan 5-hydroxylase 2 (E.C.1.14.16.4)' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 unit_1 1 $entity_1 A A yes . . . . . . 34698 1 2 unit_2 1 $entity_1 B B yes . . . . . . 34698 1 3 unit_3 2 $entity_PHE C A yes . . . . . . 34698 1 4 unit_4 2 $entity_PHE D B yes . . . . . . 34698 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 34698 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A,B _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; GPGNKGSSKREAATESGKTA VVFSLKNEVGGLVKALRLFQ EKRVNMVHIESRKSRRRSSE VEIFVDCECGKTEFNELIQL LKFQTTIVTLNPPENIWTEE ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer no _Entity.Nstd_chirality . _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 100 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state . _Entity.Src_method man _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number 1.14.16.4 _Entity.Calc_isoelectric_point . _Entity.Formula_weight 11283.862 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'Neuronal tryptophan hydroxylase' common 34698 1 'Tryptophan 5-monooxygenase 2' common 34698 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 46 GLY . 34698 1 2 47 PRO . 34698 1 3 48 GLY . 34698 1 4 49 ASN . 34698 1 5 50 LYS . 34698 1 6 51 GLY . 34698 1 7 52 SER . 34698 1 8 53 SER . 34698 1 9 54 LYS . 34698 1 10 55 ARG . 34698 1 11 56 GLU . 34698 1 12 57 ALA . 34698 1 13 58 ALA . 34698 1 14 59 THR . 34698 1 15 60 GLU . 34698 1 16 61 SER . 34698 1 17 62 GLY . 34698 1 18 63 LYS . 34698 1 19 64 THR . 34698 1 20 65 ALA . 34698 1 21 66 VAL . 34698 1 22 67 VAL . 34698 1 23 68 PHE . 34698 1 24 69 SER . 34698 1 25 70 LEU . 34698 1 26 71 LYS . 34698 1 27 72 ASN . 34698 1 28 73 GLU . 34698 1 29 74 VAL . 34698 1 30 75 GLY . 34698 1 31 76 GLY . 34698 1 32 77 LEU . 34698 1 33 78 VAL . 34698 1 34 79 LYS . 34698 1 35 80 ALA . 34698 1 36 81 LEU . 34698 1 37 82 ARG . 34698 1 38 83 LEU . 34698 1 39 84 PHE . 34698 1 40 85 GLN . 34698 1 41 86 GLU . 34698 1 42 87 LYS . 34698 1 43 88 ARG . 34698 1 44 89 VAL . 34698 1 45 90 ASN . 34698 1 46 91 MET . 34698 1 47 92 VAL . 34698 1 48 93 HIS . 34698 1 49 94 ILE . 34698 1 50 95 GLU . 34698 1 51 96 SER . 34698 1 52 97 ARG . 34698 1 53 98 LYS . 34698 1 54 99 SER . 34698 1 55 100 ARG . 34698 1 56 101 ARG . 34698 1 57 102 ARG . 34698 1 58 103 SER . 34698 1 59 104 SER . 34698 1 60 105 GLU . 34698 1 61 106 VAL . 34698 1 62 107 GLU . 34698 1 63 108 ILE . 34698 1 64 109 PHE . 34698 1 65 110 VAL . 34698 1 66 111 ASP . 34698 1 67 112 CYS . 34698 1 68 113 GLU . 34698 1 69 114 CYS . 34698 1 70 115 GLY . 34698 1 71 116 LYS . 34698 1 72 117 THR . 34698 1 73 118 GLU . 34698 1 74 119 PHE . 34698 1 75 120 ASN . 34698 1 76 121 GLU . 34698 1 77 122 LEU . 34698 1 78 123 ILE . 34698 1 79 124 GLN . 34698 1 80 125 LEU . 34698 1 81 126 LEU . 34698 1 82 127 LYS . 34698 1 83 128 PHE . 34698 1 84 129 GLN . 34698 1 85 130 THR . 34698 1 86 131 THR . 34698 1 87 132 ILE . 34698 1 88 133 VAL . 34698 1 89 134 THR . 34698 1 90 135 LEU . 34698 1 91 136 ASN . 34698 1 92 137 PRO . 34698 1 93 138 PRO . 34698 1 94 139 GLU . 34698 1 95 140 ASN . 34698 1 96 141 ILE . 34698 1 97 142 TRP . 34698 1 98 143 THR . 34698 1 99 144 GLU . 34698 1 100 145 GLU . 34698 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 34698 1 . PRO 2 2 34698 1 . GLY 3 3 34698 1 . ASN 4 4 34698 1 . LYS 5 5 34698 1 . GLY 6 6 34698 1 . SER 7 7 34698 1 . SER 8 8 34698 1 . LYS 9 9 34698 1 . ARG 10 10 34698 1 . GLU 11 11 34698 1 . ALA 12 12 34698 1 . ALA 13 13 34698 1 . THR 14 14 34698 1 . GLU 15 15 34698 1 . SER 16 16 34698 1 . GLY 17 17 34698 1 . LYS 18 18 34698 1 . THR 19 19 34698 1 . ALA 20 20 34698 1 . VAL 21 21 34698 1 . VAL 22 22 34698 1 . PHE 23 23 34698 1 . SER 24 24 34698 1 . LEU 25 25 34698 1 . LYS 26 26 34698 1 . ASN 27 27 34698 1 . GLU 28 28 34698 1 . VAL 29 29 34698 1 . GLY 30 30 34698 1 . GLY 31 31 34698 1 . LEU 32 32 34698 1 . VAL 33 33 34698 1 . LYS 34 34 34698 1 . ALA 35 35 34698 1 . LEU 36 36 34698 1 . ARG 37 37 34698 1 . LEU 38 38 34698 1 . PHE 39 39 34698 1 . GLN 40 40 34698 1 . GLU 41 41 34698 1 . LYS 42 42 34698 1 . ARG 43 43 34698 1 . VAL 44 44 34698 1 . ASN 45 45 34698 1 . MET 46 46 34698 1 . VAL 47 47 34698 1 . HIS 48 48 34698 1 . ILE 49 49 34698 1 . GLU 50 50 34698 1 . SER 51 51 34698 1 . ARG 52 52 34698 1 . LYS 53 53 34698 1 . SER 54 54 34698 1 . ARG 55 55 34698 1 . ARG 56 56 34698 1 . ARG 57 57 34698 1 . SER 58 58 34698 1 . SER 59 59 34698 1 . GLU 60 60 34698 1 . VAL 61 61 34698 1 . GLU 62 62 34698 1 . ILE 63 63 34698 1 . PHE 64 64 34698 1 . VAL 65 65 34698 1 . ASP 66 66 34698 1 . CYS 67 67 34698 1 . GLU 68 68 34698 1 . CYS 69 69 34698 1 . GLY 70 70 34698 1 . LYS 71 71 34698 1 . THR 72 72 34698 1 . GLU 73 73 34698 1 . PHE 74 74 34698 1 . ASN 75 75 34698 1 . GLU 76 76 34698 1 . LEU 77 77 34698 1 . ILE 78 78 34698 1 . GLN 79 79 34698 1 . LEU 80 80 34698 1 . LEU 81 81 34698 1 . LYS 82 82 34698 1 . PHE 83 83 34698 1 . GLN 84 84 34698 1 . THR 85 85 34698 1 . THR 86 86 34698 1 . ILE 87 87 34698 1 . VAL 88 88 34698 1 . THR 89 89 34698 1 . LEU 90 90 34698 1 . ASN 91 91 34698 1 . PRO 92 92 34698 1 . PRO 93 93 34698 1 . GLU 94 94 34698 1 . ASN 95 95 34698 1 . ILE 96 96 34698 1 . TRP 97 97 34698 1 . THR 98 98 34698 1 . GLU 99 99 34698 1 . GLU 100 100 34698 1 stop_ save_ save_entity_PHE _Entity.Sf_category entity _Entity.Sf_framecode entity_PHE _Entity.Entry_ID 34698 _Entity.ID 2 _Entity.BMRB_code PHE _Entity.Name entity_PHE _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID PHE _Entity.Nonpolymer_comp_label $chem_comp_PHE _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 165.189 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID PHENYLALANINE BMRB 34698 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID PHENYLALANINE BMRB 34698 2 PHE 'Three letter code' 34698 2 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 1 PHE $chem_comp_PHE 34698 2 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 34698 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity_1 . 9606 organism . 'Homo sapiens' human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . 'TPH2, NTPH' . 34698 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 34698 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'recombinant technology' 'Escherichia coli BL21(DE3)' . . 469008 . . . . . . . . . . . . 34698 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_PHE _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_PHE _Chem_comp.Entry_ID 34698 _Chem_comp.ID PHE _Chem_comp.Provenance PDB _Chem_comp.Name PHENYLALANINE _Chem_comp.Type 'L-PEPTIDE LINKING' _Chem_comp.BMRB_code PHE _Chem_comp.PDB_code PHE _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2020-07-10 _Chem_comp.Modified_date 2020-07-10 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code F _Chem_comp.Three_letter_code PHE _Chem_comp.Number_atoms_all 23 _Chem_comp.Number_atoms_nh 12 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1 _Chem_comp.Mon_nstd_flag no _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C9 H11 N O2' _Chem_comp.Formula_weight 165.189 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site EBI _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID COLNVLDHVKWLRT-QMMMGPOBSA-N InChIKey InChI 1.03 34698 PHE InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1 InChI InChI 1.03 34698 PHE N[C@@H](Cc1ccccc1)C(O)=O SMILES_CANONICAL CACTVS 3.341 34698 PHE N[CH](Cc1ccccc1)C(O)=O SMILES CACTVS 3.341 34698 PHE O=C(O)C(N)Cc1ccccc1 SMILES ACDLabs 10.04 34698 PHE c1ccc(cc1)CC(C(=O)O)N SMILES 'OpenEye OEToolkits' 1.5.0 34698 PHE c1ccc(cc1)C[C@@H](C(=O)O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 34698 PHE stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID '(2S)-2-amino-3-phenyl-propanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 34698 PHE L-phenylalanine 'SYSTEMATIC NAME' ACDLabs 10.04 34698 PHE stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID N N N N . N . . N 0 . . . 1 N N . . . . 3.260 . 22.302 . 6.000 . 1.317 0.962 1.014 1 . 34698 PHE CA CA CA CA . C . . S 0 . . . 1 N N . . . . 4.252 . 21.272 . 5.710 . -0.020 0.426 1.300 2 . 34698 PHE C C C C . C . . N 0 . . . 1 N N . . . . 5.559 . 21.899 . 5.229 . -0.109 0.047 2.756 3 . 34698 PHE O O O O . O . . N 0 . . . 1 N N . . . . 5.836 . 21.838 . 4.012 . 0.879 -0.317 3.346 4 . 34698 PHE CB CB CB CB . C . . N 0 . . . 1 N N . . . . 3.708 . 20.298 . 4.656 . -0.270 -0.809 0.434 5 . 34698 PHE CG CG CG CG . C . . N 0 . . . 1 Y N . . . . 4.596 . 19.106 . 4.406 . -0.181 -0.430 -1.020 6 . 34698 PHE CD1 CD1 CD1 CD1 . C . . N 0 . . . 1 Y N . . . . 5.077 . 18.339 . 5.467 . 1.031 -0.498 -1.680 7 . 34698 PHE CD2 CD2 CD2 CD2 . C . . N 0 . . . 1 Y N . . . . 4.927 . 18.732 . 3.109 . -1.314 -0.018 -1.698 8 . 34698 PHE CE1 CE1 CE1 CE1 . C . . N 0 . . . 1 Y N . . . . 5.874 . 17.219 . 5.237 . 1.112 -0.150 -3.015 9 . 34698 PHE CE2 CE2 CE2 CE2 . C . . N 0 . . . 1 Y N . . . . 5.718 . 17.618 . 2.867 . -1.231 0.333 -3.032 10 . 34698 PHE CZ CZ CZ CZ . C . . N 0 . . . 1 Y N . . . . 6.193 . 16.860 . 3.932 . -0.018 0.265 -3.691 11 . 34698 PHE OXT OXT OXT OXT . O . . N 0 . . . 1 N Y . . . . 6.283 . 22.460 . 6.079 . -1.286 0.113 3.396 12 . 34698 PHE H H H H . H . . N 0 . . . 1 N N . . . . 2.387 . 21.883 . 6.321 . 1.975 0.230 1.235 13 . 34698 PHE H2 H2 H2 HN2 . H . . N 0 . . . 1 N Y . . . . 3.111 . 22.918 . 5.201 . 1.365 1.104 0.017 14 . 34698 PHE HA HA HA HA . H . . N 0 . . . 1 N N . . . . 4.460 . 20.708 . 6.649 . -0.770 1.184 1.076 15 . 34698 PHE HB2 HB2 HB2 1HB . H . . N 0 . . . 1 N N . . . . 2.676 . 19.968 . 4.922 . 0.480 -1.568 0.659 16 . 34698 PHE HB3 HB3 HB3 2HB . H . . N 0 . . . 1 N N . . . . 3.493 . 20.833 . 3.701 . -1.262 -1.207 0.646 17 . 34698 PHE HD1 HD1 HD1 HD1 . H . . N 0 . . . 1 N N . . . . 4.823 . 18.622 . 6.502 . 1.915 -0.824 -1.152 18 . 34698 PHE HD2 HD2 HD2 HD2 . H . . N 0 . . . 1 N N . . . . 4.556 . 19.328 . 2.258 . -2.262 0.034 -1.183 19 . 34698 PHE HE1 HE1 HE1 HE1 . H . . N 0 . . . 1 N N . . . . 6.250 . 16.619 . 6.083 . 2.060 -0.203 -3.530 20 . 34698 PHE HE2 HE2 HE2 HE2 . H . . N 0 . . . 1 N N . . . . 5.968 . 17.335 . 1.830 . -2.116 0.659 -3.560 21 . 34698 PHE HZ HZ HZ HZ . H . . N 0 . . . 1 N N . . . . 6.822 . 15.974 . 3.741 . 0.045 0.538 -4.734 22 . 34698 PHE HXT HXT HXT HXT . H . . N 0 . . . 1 N Y . . . . 7.096 . 22.850 . 5.779 . -1.343 -0.130 4.330 23 . 34698 PHE stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING N CA N N 1 . 34698 PHE 2 . SING N H N N 2 . 34698 PHE 3 . SING N H2 N N 3 . 34698 PHE 4 . SING CA C N N 4 . 34698 PHE 5 . SING CA CB N N 5 . 34698 PHE 6 . SING CA HA N N 6 . 34698 PHE 7 . DOUB C O N N 7 . 34698 PHE 8 . SING C OXT N N 8 . 34698 PHE 9 . SING CB CG N N 9 . 34698 PHE 10 . SING CB HB2 N N 10 . 34698 PHE 11 . SING CB HB3 N N 11 . 34698 PHE 12 . DOUB CG CD1 Y N 12 . 34698 PHE 13 . SING CG CD2 Y N 13 . 34698 PHE 14 . SING CD1 CE1 Y N 14 . 34698 PHE 15 . SING CD1 HD1 N N 15 . 34698 PHE 16 . DOUB CD2 CE2 Y N 16 . 34698 PHE 17 . SING CD2 HD2 N N 17 . 34698 PHE 18 . DOUB CE1 CZ Y N 18 . 34698 PHE 19 . SING CE1 HE1 N N 19 . 34698 PHE 20 . SING CE2 CZ Y N 20 . 34698 PHE 21 . SING CE2 HE2 N N 21 . 34698 PHE 22 . SING CZ HZ N N 22 . 34698 PHE 23 . SING OXT HXT N N 23 . 34698 PHE stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 34698 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details ; 1.1 mM [U-99% 13C; U-99% 15N] Tryptophan hydroxylase 2 (GP+ 48 to 145), 10 mM L-Phe, 20 mM sodium phosphate, 100 mM ammonium sulfate, 125 uM DSS, 95% H2O/5% D2O ; _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'Tryptophan hydroxylase 2 (GP+ 48 to 145)' '[U-99% 13C; U-99% 15N]' . . 1 $entity_1 . . 1.1 . . mM . . . . 34698 1 2 L-Phe none . . 2 $entity_PHE . . 10 . . mM . . . . 34698 1 3 'sodium phosphate' none . . . . . . 20 . . mM . . . . 34698 1 4 'ammonium sulfate' none . . . . . . 100 . . mM . . . . 34698 1 5 DSS none . . . . . . 125 . . uM . . . . 34698 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 34698 _Sample.ID 2 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details ; 0.45 mM Tryptophan hydroxylase 2 (GP+ 48 to 145), 2.6 mM [U-13C; U-15N] L-Phe, 20 mM sodium phosphate, 100 mM ammonium sulfate, 125 uM DSS, 95% H2O/5% D2O ; _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'Tryptophan hydroxylase 2 (GP+ 48 to 145)' none . . 1 $entity_1 . . 0.45 . . mM . . . . 34698 2 2 L-Phe '[U-13C; U-15N]' . . 2 $entity_PHE . . 2.6 . . mM . . . . 34698 2 3 'sodium phosphate' none . . . . . . 20 . . mM . . . . 34698 2 4 'ammonium sulfate' none . . . . . . 100 . . mM . . . . 34698 2 5 DSS none . . . . . . 125 . . uM . . . . 34698 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 34698 _Sample_condition_list.ID 1 _Sample_condition_list.Name . _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0.344 . M 34698 1 pH 7.0 . pH 34698 1 pressure 1 . atm 34698 1 temperature 303 . K 34698 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 34698 _Software.ID 1 _Software.Type . _Software.Name 'X-PLOR NIH' _Software.Version 2.44 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Schwieters, Kuszewski, Tjandra and Clore' . . 34698 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID refinement . 34698 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 34698 _Software.ID 2 _Software.Type . _Software.Name CYANA _Software.Version 3.98.5 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 34698 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'structure calculation' . 34698 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 34698 _Software.ID 3 _Software.Type . _Software.Name 'CcpNmr Analysis' _Software.Version 2.4.2 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN . . 34698 3 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 34698 3 'peak picking' . 34698 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 34698 _Software.ID 4 _Software.Type . _Software.Name NMRPipe _Software.Version . _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' . . 34698 4 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 34698 4 stop_ save_ save_software_5 _Software.Sf_category software _Software.Sf_framecode software_5 _Software.Entry_ID 34698 _Software.ID 5 _Software.Type . _Software.Name TopSpin _Software.Version 3.5 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 34698 5 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 34698 5 stop_ save_ save_software_6 _Software.Sf_category software _Software.Sf_framecode software_6 _Software.Entry_ID 34698 _Software.ID 6 _Software.Type . _Software.Name qMDD _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Kazimierczuk, Orekhov' . . 34698 6 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 34698 6 stop_ save_ save_software_7 _Software.Sf_category software _Software.Sf_framecode software_7 _Software.Entry_ID 34698 _Software.ID 7 _Software.Type . _Software.Name TALOS _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Cornilescu, Delaglio and Bax' . . 34698 7 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'data analysis' . 34698 7 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 34698 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 750 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 34698 _NMR_spectrometer.ID 2 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _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 34698 _NMR_spectrometer_list.ID 1 _NMR_spectrometer_list.Name . loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 NMR_spectrometer_1 Bruker 'AVANCE III' . 750 . . . 34698 1 2 NMR_spectrometer_2 Bruker 'AVANCE III' . 600 . . . 34698 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 34698 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '3D HNCACB' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 34698 1 2 '3D HN(CO)CACB' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 34698 1 3 '3D HNCO' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 34698 1 4 '3D HN(CA)CO' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 34698 1 5 '2D 1H-13C HSQC aliphatic' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 34698 1 6 '3D 1H-13C NOESY aliphatic' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34698 1 7 '2D 1H-15N HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 34698 1 8 '3D 1H-15N NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34698 1 9 '3D HNCA' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34698 1 10 '3D 1H-13C NOESY aliphatic 13C/15N filtered' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34698 1 11 '3D 1H-15N NOESY 13C/15N filtered' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34698 1 12 '2D 1H-13C HSQC aromatic' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 34698 1 13 '2D 1H-13C HSQC aromatic' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34698 1 14 '2D 1H-13C HSQC aliphatic' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34698 1 15 '2D 1H-13C HSQC aliphatic amino acid specific' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 34698 1 16 '3D HCCH-TOCSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34698 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_1 _Chem_shift_reference.Entry_ID 34698 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name . _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.000 internal indirect 0.251449530 . . . . . 34698 1 H 1 DSS 'methyl protons' . . . . ppm 0.000 internal direct 1.0 . . . . . 34698 1 N 15 DSS 'methyl protons' . . . . ppm 0.000 internal indirect 0.101329118 . . . . . 34698 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 34698 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '3D HNCACB' . . . 34698 1 2 '3D HN(CO)CACB' . . . 34698 1 3 '3D HNCO' . . . 34698 1 4 '3D HN(CA)CO' . . . 34698 1 5 '2D 1H-13C HSQC aliphatic' . . . 34698 1 6 '3D 1H-13C NOESY aliphatic' . . . 34698 1 7 '2D 1H-15N HSQC' . . . 34698 1 8 '3D 1H-15N NOESY' . . . 34698 1 9 '3D HNCA' . . . 34698 1 12 '2D 1H-13C HSQC aromatic' . . . 34698 1 15 '2D 1H-13C HSQC aliphatic amino acid specific' . . . 34698 1 16 '3D HCCH-TOCSY' . . . 34698 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 9 9 LYS C C 13 176.629 0.001 . 1 . . . . A 54 LYS C . 34698 1 2 . 1 . 1 9 9 LYS CA C 13 56.645 0.004 . 1 . . . . A 54 LYS CA . 34698 1 3 . 1 . 1 9 9 LYS CB C 13 32.959 0.028 . 1 . . . . A 54 LYS CB . 34698 1 4 . 1 . 1 9 9 LYS CG C 13 24.772 0.008 . 1 . . . . A 54 LYS CG . 34698 1 5 . 1 . 1 10 10 ARG H H 1 8.319 0.001 . 1 . . . . A 55 ARG H . 34698 1 6 . 1 . 1 10 10 ARG HA H 1 4.3 0.002 . 1 . . . . A 55 ARG HA . 34698 1 7 . 1 . 1 10 10 ARG HB2 H 1 1.756 0.003 . 2 . . . . A 55 ARG HB2 . 34698 1 8 . 1 . 1 10 10 ARG HB3 H 1 1.83 0.003 . 2 . . . . A 55 ARG HB3 . 34698 1 9 . 1 . 1 10 10 ARG HG2 H 1 1.605 0.003 . 2 . . . . A 55 ARG HG2 . 34698 1 10 . 1 . 1 10 10 ARG HG3 H 1 1.636 0.003 . 2 . . . . A 55 ARG HG3 . 34698 1 11 . 1 . 1 10 10 ARG HD2 H 1 3.191 0.003 . 1 . . . . A 55 ARG HD2 . 34698 1 12 . 1 . 1 10 10 ARG C C 13 176.406 0.023 . 1 . . . . A 55 ARG C . 34698 1 13 . 1 . 1 10 10 ARG CA C 13 56.369 0.063 . 1 . . . . A 55 ARG CA . 34698 1 14 . 1 . 1 10 10 ARG CB C 13 30.795 0.023 . 1 . . . . A 55 ARG CB . 34698 1 15 . 1 . 1 10 10 ARG CG C 13 27.109 0.008 . 1 . . . . A 55 ARG CG . 34698 1 16 . 1 . 1 10 10 ARG CD C 13 43.312 0.024 . 1 . . . . A 55 ARG CD . 34698 1 17 . 1 . 1 10 10 ARG N N 15 122.36 0.014 . 1 . . . . A 55 ARG N . 34698 1 18 . 1 . 1 11 11 GLU H H 1 8.426 0.001 . 1 . . . . A 56 GLU H . 34698 1 19 . 1 . 1 11 11 GLU C C 13 176.182 0.006 . 1 . . . . A 56 GLU C . 34698 1 20 . 1 . 1 11 11 GLU CA C 13 56.602 0.045 . 1 . . . . A 56 GLU CA . 34698 1 21 . 1 . 1 11 11 GLU CB C 13 30.279 0.088 . 1 . . . . A 56 GLU CB . 34698 1 22 . 1 . 1 11 11 GLU N N 15 122.343 0.013 . 1 . . . . A 56 GLU N . 34698 1 23 . 1 . 1 12 12 ALA H H 1 8.294 0.001 . 1 . . . . A 57 ALA H . 34698 1 24 . 1 . 1 12 12 ALA HA H 1 4.298 0.003 . 1 . . . . A 57 ALA HA . 34698 1 25 . 1 . 1 12 12 ALA HB1 H 1 1.392 0.001 . 1 . . . . A 57 ALA HB1 . 34698 1 26 . 1 . 1 12 12 ALA HB2 H 1 1.392 0.001 . 1 . . . . A 57 ALA HB2 . 34698 1 27 . 1 . 1 12 12 ALA HB3 H 1 1.392 0.001 . 1 . . . . A 57 ALA HB3 . 34698 1 28 . 1 . 1 12 12 ALA C C 13 177.549 0.007 . 1 . . . . A 57 ALA C . 34698 1 29 . 1 . 1 12 12 ALA CA C 13 52.545 0.063 . 1 . . . . A 57 ALA CA . 34698 1 30 . 1 . 1 12 12 ALA CB C 13 19.347 0.033 . 1 . . . . A 57 ALA CB . 34698 1 31 . 1 . 1 12 12 ALA N N 15 125.114 0.008 . 1 . . . . A 57 ALA N . 34698 1 32 . 1 . 1 13 13 ALA H H 1 8.308 0.001 . 1 . . . . A 58 ALA H . 34698 1 33 . 1 . 1 13 13 ALA HA H 1 4.366 0.002 . 1 . . . . A 58 ALA HA . 34698 1 34 . 1 . 1 13 13 ALA HB1 H 1 1.42 0.004 . 1 . . . . A 58 ALA HB1 . 34698 1 35 . 1 . 1 13 13 ALA HB2 H 1 1.42 0.004 . 1 . . . . A 58 ALA HB2 . 34698 1 36 . 1 . 1 13 13 ALA HB3 H 1 1.42 0.004 . 1 . . . . A 58 ALA HB3 . 34698 1 37 . 1 . 1 13 13 ALA C C 13 178.076 0.008 . 1 . . . . A 58 ALA C . 34698 1 38 . 1 . 1 13 13 ALA CA C 13 52.638 0.066 . 1 . . . . A 58 ALA CA . 34698 1 39 . 1 . 1 13 13 ALA CB C 13 19.294 0.053 . 1 . . . . A 58 ALA CB . 34698 1 40 . 1 . 1 13 13 ALA N N 15 123.324 0.031 . 1 . . . . A 58 ALA N . 34698 1 41 . 1 . 1 14 14 THR H H 1 8.069 0.002 . 1 . . . . A 59 THR H . 34698 1 42 . 1 . 1 14 14 THR C C 13 174.778 0.023 . 1 . . . . A 59 THR C . 34698 1 43 . 1 . 1 14 14 THR CA C 13 61.935 0.027 . 1 . . . . A 59 THR CA . 34698 1 44 . 1 . 1 14 14 THR CB C 13 69.871 0.064 . 1 . . . . A 59 THR CB . 34698 1 45 . 1 . 1 14 14 THR N N 15 112.904 0.009 . 1 . . . . A 59 THR N . 34698 1 46 . 1 . 1 15 15 GLU H H 1 8.39 0.002 . 1 . . . . A 60 GLU H . 34698 1 47 . 1 . 1 15 15 GLU C C 13 176.505 0 . 1 . . . . A 60 GLU C . 34698 1 48 . 1 . 1 15 15 GLU CA C 13 56.584 0 . 1 . . . . A 60 GLU CA . 34698 1 49 . 1 . 1 15 15 GLU CB C 13 30.394 0 . 1 . . . . A 60 GLU CB . 34698 1 50 . 1 . 1 15 15 GLU N N 15 123.139 0.037 . 1 . . . . A 60 GLU N . 34698 1 51 . 1 . 1 17 17 GLY HA2 H 1 3.99 0 . 1 . . . . A 62 GLY HA2 . 34698 1 52 . 1 . 1 17 17 GLY HA3 H 1 3.99 0 . 1 . . . . A 62 GLY HA3 . 34698 1 53 . 1 . 1 17 17 GLY C C 13 173.72 0.006 . 1 . . . . A 62 GLY C . 34698 1 54 . 1 . 1 17 17 GLY CA C 13 45.442 0.02 . 1 . . . . A 62 GLY CA . 34698 1 55 . 1 . 1 18 18 LYS H H 1 8.047 0.002 . 1 . . . . A 63 LYS H . 34698 1 56 . 1 . 1 18 18 LYS HA H 1 4.414 0.002 . 1 . . . . A 63 LYS HA . 34698 1 57 . 1 . 1 18 18 LYS HB2 H 1 1.812 0.008 . 2 . . . . A 63 LYS HB2 . 34698 1 58 . 1 . 1 18 18 LYS HB3 H 1 1.737 0.004 . 2 . . . . A 63 LYS HB3 . 34698 1 59 . 1 . 1 18 18 LYS HE2 H 1 2.948 0.001 . 1 . . . . A 63 LYS HE2 . 34698 1 60 . 1 . 1 18 18 LYS C C 13 176.446 0.009 . 1 . . . . A 63 LYS C . 34698 1 61 . 1 . 1 18 18 LYS CA C 13 56.176 0.055 . 1 . . . . A 63 LYS CA . 34698 1 62 . 1 . 1 18 18 LYS CB C 13 33.413 0.027 . 1 . . . . A 63 LYS CB . 34698 1 63 . 1 . 1 18 18 LYS CG C 13 24.705 0.012 . 1 . . . . A 63 LYS CG . 34698 1 64 . 1 . 1 18 18 LYS CD C 13 28.916 0.021 . 1 . . . . A 63 LYS CD . 34698 1 65 . 1 . 1 18 18 LYS CE C 13 41.993 0.018 . 1 . . . . A 63 LYS CE . 34698 1 66 . 1 . 1 18 18 LYS N N 15 120.728 0.037 . 1 . . . . A 63 LYS N . 34698 1 67 . 1 . 1 19 19 THR H H 1 8.655 0.002 . 1 . . . . A 64 THR H . 34698 1 68 . 1 . 1 19 19 THR HA H 1 3.417 0.003 . 1 . . . . A 64 THR HA . 34698 1 69 . 1 . 1 19 19 THR HB H 1 3.078 0.005 . 1 . . . . A 64 THR HB . 34698 1 70 . 1 . 1 19 19 THR HG21 H 1 0.5 0.001 . 1 . . . . A 64 THR HG21 . 34698 1 71 . 1 . 1 19 19 THR HG22 H 1 0.5 0.001 . 1 . . . . A 64 THR HG22 . 34698 1 72 . 1 . 1 19 19 THR HG23 H 1 0.5 0.001 . 1 . . . . A 64 THR HG23 . 34698 1 73 . 1 . 1 19 19 THR C C 13 171.982 0.011 . 1 . . . . A 64 THR C . 34698 1 74 . 1 . 1 19 19 THR CA C 13 58.578 0.041 . 1 . . . . A 64 THR CA . 34698 1 75 . 1 . 1 19 19 THR CB C 13 68.694 0.069 . 1 . . . . A 64 THR CB . 34698 1 76 . 1 . 1 19 19 THR CG2 C 13 20.389 0.024 . 1 . . . . A 64 THR CG2 . 34698 1 77 . 1 . 1 19 19 THR N N 15 116.332 0.036 . 1 . . . . A 64 THR N . 34698 1 78 . 1 . 1 20 20 ALA H H 1 7.921 0.003 . 1 . . . . A 65 ALA H . 34698 1 79 . 1 . 1 20 20 ALA HA H 1 5.291 0.002 . 1 . . . . A 65 ALA HA . 34698 1 80 . 1 . 1 20 20 ALA HB1 H 1 1.391 0.001 . 1 . . . . A 65 ALA HB1 . 34698 1 81 . 1 . 1 20 20 ALA HB2 H 1 1.391 0.001 . 1 . . . . A 65 ALA HB2 . 34698 1 82 . 1 . 1 20 20 ALA HB3 H 1 1.391 0.001 . 1 . . . . A 65 ALA HB3 . 34698 1 83 . 1 . 1 20 20 ALA C C 13 175.105 0 . 1 . . . . A 65 ALA C . 34698 1 84 . 1 . 1 20 20 ALA CA C 13 50.477 0.082 . 1 . . . . A 65 ALA CA . 34698 1 85 . 1 . 1 20 20 ALA CB C 13 23.354 0.047 . 1 . . . . A 65 ALA CB . 34698 1 86 . 1 . 1 20 20 ALA N N 15 125.343 0.04 . 1 . . . . A 65 ALA N . 34698 1 87 . 1 . 1 21 21 VAL H H 1 8.756 0.001 . 1 . . . . A 66 VAL H . 34698 1 88 . 1 . 1 21 21 VAL HA H 1 5.096 0.007 . 1 . . . . A 66 VAL HA . 34698 1 89 . 1 . 1 21 21 VAL HB H 1 2.339 0.003 . 1 . . . . A 66 VAL HB . 34698 1 90 . 1 . 1 21 21 VAL HG11 H 1 1.118 0 . 2 . . . . A 66 VAL HG11 . 34698 1 91 . 1 . 1 21 21 VAL HG12 H 1 1.118 0 . 2 . . . . A 66 VAL HG12 . 34698 1 92 . 1 . 1 21 21 VAL HG13 H 1 1.118 0 . 2 . . . . A 66 VAL HG13 . 34698 1 93 . 1 . 1 21 21 VAL HG21 H 1 1.126 0.001 . 2 . . . . A 66 VAL HG21 . 34698 1 94 . 1 . 1 21 21 VAL HG22 H 1 1.126 0.001 . 2 . . . . A 66 VAL HG22 . 34698 1 95 . 1 . 1 21 21 VAL HG23 H 1 1.126 0.001 . 2 . . . . A 66 VAL HG23 . 34698 1 96 . 1 . 1 21 21 VAL C C 13 171.84 0 . 1 . . . . A 66 VAL C . 34698 1 97 . 1 . 1 21 21 VAL CA C 13 59.412 0.027 . 1 . . . . A 66 VAL CA . 34698 1 98 . 1 . 1 21 21 VAL CB C 13 35.733 0.018 . 1 . . . . A 66 VAL CB . 34698 1 99 . 1 . 1 21 21 VAL CG1 C 13 18.395 0 . 2 . . . . A 66 VAL CG1 . 34698 1 100 . 1 . 1 21 21 VAL CG2 C 13 23.052 0 . 2 . . . . A 66 VAL CG2 . 34698 1 101 . 1 . 1 21 21 VAL N N 15 115.901 0.024 . 1 . . . . A 66 VAL N . 34698 1 102 . 1 . 1 22 22 VAL H H 1 8.337 0.002 . 1 . . . . A 67 VAL H . 34698 1 103 . 1 . 1 22 22 VAL HA H 1 5.596 0.005 . 1 . . . . A 67 VAL HA . 34698 1 104 . 1 . 1 22 22 VAL HB H 1 1.928 0.004 . 1 . . . . A 67 VAL HB . 34698 1 105 . 1 . 1 22 22 VAL HG11 H 1 0.908 0.005 . 2 . . . . A 67 VAL HG11 . 34698 1 106 . 1 . 1 22 22 VAL HG12 H 1 0.908 0.005 . 2 . . . . A 67 VAL HG12 . 34698 1 107 . 1 . 1 22 22 VAL HG13 H 1 0.908 0.005 . 2 . . . . A 67 VAL HG13 . 34698 1 108 . 1 . 1 22 22 VAL HG21 H 1 0.993 0.003 . 2 . . . . A 67 VAL HG21 . 34698 1 109 . 1 . 1 22 22 VAL HG22 H 1 0.993 0.003 . 2 . . . . A 67 VAL HG22 . 34698 1 110 . 1 . 1 22 22 VAL HG23 H 1 0.993 0.003 . 2 . . . . A 67 VAL HG23 . 34698 1 111 . 1 . 1 22 22 VAL C C 13 175.963 0.003 . 1 . . . . A 67 VAL C . 34698 1 112 . 1 . 1 22 22 VAL CA C 13 60.332 0.075 . 1 . . . . A 67 VAL CA . 34698 1 113 . 1 . 1 22 22 VAL CB C 13 33.992 0.046 . 1 . . . . A 67 VAL CB . 34698 1 114 . 1 . 1 22 22 VAL CG1 C 13 22.12 0.018 . 2 . . . . A 67 VAL CG1 . 34698 1 115 . 1 . 1 22 22 VAL CG2 C 13 21.158 0 . 2 . . . . A 67 VAL CG2 . 34698 1 116 . 1 . 1 22 22 VAL N N 15 123.669 0.054 . 1 . . . . A 67 VAL N . 34698 1 117 . 1 . 1 23 23 PHE H H 1 9.081 0.001 . 1 . . . . A 68 PHE H . 34698 1 118 . 1 . 1 23 23 PHE HA H 1 5.693 0.002 . 1 . . . . A 68 PHE HA . 34698 1 119 . 1 . 1 23 23 PHE HB2 H 1 2.749 0 . 2 . . . . A 68 PHE HB2 . 34698 1 120 . 1 . 1 23 23 PHE HB3 H 1 3.268 0 . 2 . . . . A 68 PHE HB3 . 34698 1 121 . 1 . 1 23 23 PHE CA C 13 54.532 0.008 . 1 . . . . A 68 PHE CA . 34698 1 122 . 1 . 1 23 23 PHE CB C 13 42.166 0.004 . 1 . . . . A 68 PHE CB . 34698 1 123 . 1 . 1 23 23 PHE N N 15 124.759 0.013 . 1 . . . . A 68 PHE N . 34698 1 124 . 1 . 1 24 24 SER H H 1 9.697 0 . 1 . . . . A 69 SER H . 34698 1 125 . 1 . 1 24 24 SER HA H 1 5.681 0.003 . 1 . . . . A 69 SER HA . 34698 1 126 . 1 . 1 24 24 SER HB2 H 1 3.614 0.001 . 2 . . . . A 69 SER HB2 . 34698 1 127 . 1 . 1 24 24 SER HB3 H 1 3.765 0.001 . 2 . . . . A 69 SER HB3 . 34698 1 128 . 1 . 1 24 24 SER C C 13 174.036 0 . 1 . . . . A 69 SER C . 34698 1 129 . 1 . 1 24 24 SER CA C 13 56.369 0.044 . 1 . . . . A 69 SER CA . 34698 1 130 . 1 . 1 24 24 SER CB C 13 65.795 0 . 1 . . . . A 69 SER CB . 34698 1 131 . 1 . 1 24 24 SER N N 15 115.847 0 . 1 . . . . A 69 SER N . 34698 1 132 . 1 . 1 25 25 LEU H H 1 8.954 0.003 . 1 . . . . A 70 LEU H . 34698 1 133 . 1 . 1 25 25 LEU HA H 1 5.064 0.003 . 1 . . . . A 70 LEU HA . 34698 1 134 . 1 . 1 25 25 LEU HB2 H 1 1.907 0.005 . 2 . . . . A 70 LEU HB2 . 34698 1 135 . 1 . 1 25 25 LEU HB3 H 1 1.811 0.006 . 2 . . . . A 70 LEU HB3 . 34698 1 136 . 1 . 1 25 25 LEU HD11 H 1 0.879 0.003 . 2 . . . . A 70 LEU HD11 . 34698 1 137 . 1 . 1 25 25 LEU HD12 H 1 0.879 0.003 . 2 . . . . A 70 LEU HD12 . 34698 1 138 . 1 . 1 25 25 LEU HD13 H 1 0.879 0.003 . 2 . . . . A 70 LEU HD13 . 34698 1 139 . 1 . 1 25 25 LEU HD21 H 1 0.982 0 . 2 . . . . A 70 LEU HD21 . 34698 1 140 . 1 . 1 25 25 LEU HD22 H 1 0.982 0 . 2 . . . . A 70 LEU HD22 . 34698 1 141 . 1 . 1 25 25 LEU HD23 H 1 0.982 0 . 2 . . . . A 70 LEU HD23 . 34698 1 142 . 1 . 1 25 25 LEU C C 13 175.96 0.004 . 1 . . . . A 70 LEU C . 34698 1 143 . 1 . 1 25 25 LEU CA C 13 53.503 0.043 . 1 . . . . A 70 LEU CA . 34698 1 144 . 1 . 1 25 25 LEU CB C 13 45.338 0.039 . 1 . . . . A 70 LEU CB . 34698 1 145 . 1 . 1 25 25 LEU CD1 C 13 25.911 0 . 2 . . . . A 70 LEU CD1 . 34698 1 146 . 1 . 1 25 25 LEU CD2 C 13 27.243 0 . 2 . . . . A 70 LEU CD2 . 34698 1 147 . 1 . 1 25 25 LEU N N 15 123.383 0.051 . 1 . . . . A 70 LEU N . 34698 1 148 . 1 . 1 26 26 LYS H H 1 8.52 0.001 . 1 . . . . A 71 LYS H . 34698 1 149 . 1 . 1 26 26 LYS HA H 1 4.374 0.003 . 1 . . . . A 71 LYS HA . 34698 1 150 . 1 . 1 26 26 LYS HG2 H 1 1.44 0.001 . 2 . . . . A 71 LYS HG2 . 34698 1 151 . 1 . 1 26 26 LYS HG3 H 1 1.587 0.003 . 2 . . . . A 71 LYS HG3 . 34698 1 152 . 1 . 1 26 26 LYS C C 13 177.688 0.008 . 1 . . . . A 71 LYS C . 34698 1 153 . 1 . 1 26 26 LYS CA C 13 57.444 0.037 . 1 . . . . A 71 LYS CA . 34698 1 154 . 1 . 1 26 26 LYS CB C 13 32.485 0.079 . 1 . . . . A 71 LYS CB . 34698 1 155 . 1 . 1 26 26 LYS CG C 13 25.311 0.045 . 1 . . . . A 71 LYS CG . 34698 1 156 . 1 . 1 26 26 LYS N N 15 120.851 0.007 . 1 . . . . A 71 LYS N . 34698 1 157 . 1 . 1 27 27 ASN H H 1 8.853 0.003 . 1 . . . . A 72 ASN H . 34698 1 158 . 1 . 1 27 27 ASN HB2 H 1 3.31 0.003 . 2 . . . . A 72 ASN HB2 . 34698 1 159 . 1 . 1 27 27 ASN HB3 H 1 2.373 0.002 . 2 . . . . A 72 ASN HB3 . 34698 1 160 . 1 . 1 27 27 ASN C C 13 173.456 0.014 . 1 . . . . A 72 ASN C . 34698 1 161 . 1 . 1 27 27 ASN CA C 13 52.784 0.07 . 1 . . . . A 72 ASN CA . 34698 1 162 . 1 . 1 27 27 ASN CB C 13 36.934 0.044 . 1 . . . . A 72 ASN CB . 34698 1 163 . 1 . 1 27 27 ASN N N 15 123.004 0.04 . 1 . . . . A 72 ASN N . 34698 1 164 . 1 . 1 28 28 GLU H H 1 7.883 0.003 . 1 . . . . A 73 GLU H . 34698 1 165 . 1 . 1 28 28 GLU HB2 H 1 1.884 0.003 . 2 . . . . A 73 GLU HB2 . 34698 1 166 . 1 . 1 28 28 GLU HB3 H 1 1.968 0.003 . 2 . . . . A 73 GLU HB3 . 34698 1 167 . 1 . 1 28 28 GLU HG2 H 1 2.06 0.002 . 2 . . . . A 73 GLU HG2 . 34698 1 168 . 1 . 1 28 28 GLU HG3 H 1 2.169 0.003 . 2 . . . . A 73 GLU HG3 . 34698 1 169 . 1 . 1 28 28 GLU C C 13 175.081 0.004 . 1 . . . . A 73 GLU C . 34698 1 170 . 1 . 1 28 28 GLU CA C 13 53.744 0.037 . 1 . . . . A 73 GLU CA . 34698 1 171 . 1 . 1 28 28 GLU CB C 13 33.378 0.057 . 1 . . . . A 73 GLU CB . 34698 1 172 . 1 . 1 28 28 GLU CG C 13 35.05 0.042 . 1 . . . . A 73 GLU CG . 34698 1 173 . 1 . 1 28 28 GLU N N 15 122.607 0.037 . 1 . . . . A 73 GLU N . 34698 1 174 . 1 . 1 29 29 VAL H H 1 8.489 0.004 . 1 . . . . A 74 VAL H . 34698 1 175 . 1 . 1 29 29 VAL HA H 1 3.763 0.004 . 1 . . . . A 74 VAL HA . 34698 1 176 . 1 . 1 29 29 VAL HB H 1 1.916 0.004 . 1 . . . . A 74 VAL HB . 34698 1 177 . 1 . 1 29 29 VAL HG11 H 1 0.867 0.001 . 2 . . . . A 74 VAL HG11 . 34698 1 178 . 1 . 1 29 29 VAL HG12 H 1 0.867 0.001 . 2 . . . . A 74 VAL HG12 . 34698 1 179 . 1 . 1 29 29 VAL HG13 H 1 0.867 0.001 . 2 . . . . A 74 VAL HG13 . 34698 1 180 . 1 . 1 29 29 VAL HG21 H 1 0.902 0.001 . 2 . . . . A 74 VAL HG21 . 34698 1 181 . 1 . 1 29 29 VAL HG22 H 1 0.902 0.001 . 2 . . . . A 74 VAL HG22 . 34698 1 182 . 1 . 1 29 29 VAL HG23 H 1 0.902 0.001 . 2 . . . . A 74 VAL HG23 . 34698 1 183 . 1 . 1 29 29 VAL C C 13 178.133 0.012 . 1 . . . . A 74 VAL C . 34698 1 184 . 1 . 1 29 29 VAL CA C 13 64.622 0.057 . 1 . . . . A 74 VAL CA . 34698 1 185 . 1 . 1 29 29 VAL CB C 13 31.741 0.044 . 1 . . . . A 74 VAL CB . 34698 1 186 . 1 . 1 29 29 VAL CG1 C 13 22.228 0 . 2 . . . . A 74 VAL CG1 . 34698 1 187 . 1 . 1 29 29 VAL CG2 C 13 21.56 0 . 2 . . . . A 74 VAL CG2 . 34698 1 188 . 1 . 1 29 29 VAL N N 15 123.351 0.056 . 1 . . . . A 74 VAL N . 34698 1 189 . 1 . 1 30 30 GLY H H 1 8.439 0.004 . 1 . . . . A 75 GLY H . 34698 1 190 . 1 . 1 30 30 GLY HA2 H 1 3.95 0.004 . 2 . . . . A 75 GLY HA2 . 34698 1 191 . 1 . 1 30 30 GLY HA3 H 1 4.236 0.002 . 2 . . . . A 75 GLY HA3 . 34698 1 192 . 1 . 1 30 30 GLY C C 13 174.541 0.031 . 1 . . . . A 75 GLY C . 34698 1 193 . 1 . 1 30 30 GLY CA C 13 45.839 0.027 . 1 . . . . A 75 GLY CA . 34698 1 194 . 1 . 1 30 30 GLY N N 15 115.137 0.047 . 1 . . . . A 75 GLY N . 34698 1 195 . 1 . 1 31 31 GLY H H 1 8.661 0.003 . 1 . . . . A 76 GLY H . 34698 1 196 . 1 . 1 31 31 GLY HA2 H 1 3.934 0.002 . 2 . . . . A 76 GLY HA2 . 34698 1 197 . 1 . 1 31 31 GLY HA3 H 1 4.076 0 . 2 . . . . A 76 GLY HA3 . 34698 1 198 . 1 . 1 31 31 GLY C C 13 176.113 0.003 . 1 . . . . A 76 GLY C . 34698 1 199 . 1 . 1 31 31 GLY CA C 13 48.334 0.031 . 1 . . . . A 76 GLY CA . 34698 1 200 . 1 . 1 31 31 GLY N N 15 109.316 0.037 . 1 . . . . A 76 GLY N . 34698 1 201 . 1 . 1 32 32 LEU H H 1 9.06 0.004 . 1 . . . . A 77 LEU H . 34698 1 202 . 1 . 1 32 32 LEU HA H 1 4.382 0 . 1 . . . . A 77 LEU HA . 34698 1 203 . 1 . 1 32 32 LEU HB2 H 1 2.273 0.003 . 1 . . . . A 77 LEU HB2 . 34698 1 204 . 1 . 1 32 32 LEU HG H 1 1.435 0 . 1 . . . . A 77 LEU HG . 34698 1 205 . 1 . 1 32 32 LEU HD11 H 1 0.887 0.001 . 2 . . . . A 77 LEU HD11 . 34698 1 206 . 1 . 1 32 32 LEU HD12 H 1 0.887 0.001 . 2 . . . . A 77 LEU HD12 . 34698 1 207 . 1 . 1 32 32 LEU HD13 H 1 0.887 0.001 . 2 . . . . A 77 LEU HD13 . 34698 1 208 . 1 . 1 32 32 LEU HD21 H 1 0.958 0.001 . 2 . . . . A 77 LEU HD21 . 34698 1 209 . 1 . 1 32 32 LEU HD22 H 1 0.958 0.001 . 2 . . . . A 77 LEU HD22 . 34698 1 210 . 1 . 1 32 32 LEU HD23 H 1 0.958 0.001 . 2 . . . . A 77 LEU HD23 . 34698 1 211 . 1 . 1 32 32 LEU C C 13 178.929 0.018 . 1 . . . . A 77 LEU C . 34698 1 212 . 1 . 1 32 32 LEU CA C 13 58.123 0.032 . 1 . . . . A 77 LEU CA . 34698 1 213 . 1 . 1 32 32 LEU CB C 13 41.699 0.073 . 1 . . . . A 77 LEU CB . 34698 1 214 . 1 . 1 32 32 LEU CD1 C 13 26.899 0 . 2 . . . . A 77 LEU CD1 . 34698 1 215 . 1 . 1 32 32 LEU CD2 C 13 23.861 0 . 2 . . . . A 77 LEU CD2 . 34698 1 216 . 1 . 1 32 32 LEU N N 15 121.806 0.043 . 1 . . . . A 77 LEU N . 34698 1 217 . 1 . 1 33 33 VAL H H 1 9.783 0.004 . 1 . . . . A 78 VAL H . 34698 1 218 . 1 . 1 33 33 VAL HA H 1 3.52 0.002 . 1 . . . . A 78 VAL HA . 34698 1 219 . 1 . 1 33 33 VAL HB H 1 2.039 0 . 1 . . . . A 78 VAL HB . 34698 1 220 . 1 . 1 33 33 VAL HG11 H 1 1.04 0 . 2 . . . . A 78 VAL HG11 . 34698 1 221 . 1 . 1 33 33 VAL HG12 H 1 1.04 0 . 2 . . . . A 78 VAL HG12 . 34698 1 222 . 1 . 1 33 33 VAL HG13 H 1 1.04 0 . 2 . . . . A 78 VAL HG13 . 34698 1 223 . 1 . 1 33 33 VAL HG21 H 1 0.981 0.001 . 2 . . . . A 78 VAL HG21 . 34698 1 224 . 1 . 1 33 33 VAL HG22 H 1 0.981 0.001 . 2 . . . . A 78 VAL HG22 . 34698 1 225 . 1 . 1 33 33 VAL HG23 H 1 0.981 0.001 . 2 . . . . A 78 VAL HG23 . 34698 1 226 . 1 . 1 33 33 VAL C C 13 176.419 0.001 . 1 . . . . A 78 VAL C . 34698 1 227 . 1 . 1 33 33 VAL CA C 13 67.173 0.029 . 1 . . . . A 78 VAL CA . 34698 1 228 . 1 . 1 33 33 VAL CB C 13 31.43 0.022 . 1 . . . . A 78 VAL CB . 34698 1 229 . 1 . 1 33 33 VAL CG1 C 13 25.395 0 . 2 . . . . A 78 VAL CG1 . 34698 1 230 . 1 . 1 33 33 VAL CG2 C 13 21.081 0 . 2 . . . . A 78 VAL CG2 . 34698 1 231 . 1 . 1 33 33 VAL N N 15 122.433 0.044 . 1 . . . . A 78 VAL N . 34698 1 232 . 1 . 1 34 34 LYS H H 1 7.505 0.003 . 1 . . . . A 79 LYS H . 34698 1 233 . 1 . 1 34 34 LYS HA H 1 3.95 0.004 . 1 . . . . A 79 LYS HA . 34698 1 234 . 1 . 1 34 34 LYS HG2 H 1 1.492 0.002 . 2 . . . . A 79 LYS HG2 . 34698 1 235 . 1 . 1 34 34 LYS HG3 H 1 1.741 0.003 . 2 . . . . A 79 LYS HG3 . 34698 1 236 . 1 . 1 34 34 LYS HE2 H 1 3.009 0 . 1 . . . . A 79 LYS HE2 . 34698 1 237 . 1 . 1 34 34 LYS HE3 H 1 3.009 0 . 1 . . . . A 79 LYS HE3 . 34698 1 238 . 1 . 1 34 34 LYS C C 13 178.8 0.01 . 1 . . . . A 79 LYS C . 34698 1 239 . 1 . 1 34 34 LYS CA C 13 60.301 0.019 . 1 . . . . A 79 LYS CA . 34698 1 240 . 1 . 1 34 34 LYS CB C 13 32.541 0.033 . 1 . . . . A 79 LYS CB . 34698 1 241 . 1 . 1 34 34 LYS CG C 13 25.787 0.025 . 1 . . . . A 79 LYS CG . 34698 1 242 . 1 . 1 34 34 LYS CE C 13 42.226 0.001 . 1 . . . . A 79 LYS CE . 34698 1 243 . 1 . 1 34 34 LYS N N 15 118.723 0.035 . 1 . . . . A 79 LYS N . 34698 1 244 . 1 . 1 35 35 ALA H H 1 7.23 0.004 . 1 . . . . A 80 ALA H . 34698 1 245 . 1 . 1 35 35 ALA HA H 1 4.181 0.001 . 1 . . . . A 80 ALA HA . 34698 1 246 . 1 . 1 35 35 ALA HB1 H 1 1.382 0.002 . 1 . . . . A 80 ALA HB1 . 34698 1 247 . 1 . 1 35 35 ALA HB2 H 1 1.382 0.002 . 1 . . . . A 80 ALA HB2 . 34698 1 248 . 1 . 1 35 35 ALA HB3 H 1 1.382 0.002 . 1 . . . . A 80 ALA HB3 . 34698 1 249 . 1 . 1 35 35 ALA C C 13 179.829 0.006 . 1 . . . . A 80 ALA C . 34698 1 250 . 1 . 1 35 35 ALA CA C 13 54.648 0.062 . 1 . . . . A 80 ALA CA . 34698 1 251 . 1 . 1 35 35 ALA CB C 13 18.788 0.034 . 1 . . . . A 80 ALA CB . 34698 1 252 . 1 . 1 35 35 ALA N N 15 119.448 0.036 . 1 . . . . A 80 ALA N . 34698 1 253 . 1 . 1 36 36 LEU H H 1 8.91 0.003 . 1 . . . . A 81 LEU H . 34698 1 254 . 1 . 1 36 36 LEU HA H 1 4.349 0.004 . 1 . . . . A 81 LEU HA . 34698 1 255 . 1 . 1 36 36 LEU HB2 H 1 1.825 0.004 . 1 . . . . A 81 LEU HB2 . 34698 1 256 . 1 . 1 36 36 LEU HD11 H 1 0.495 0.001 . 2 . . . . A 81 LEU HD11 . 34698 1 257 . 1 . 1 36 36 LEU HD12 H 1 0.495 0.001 . 2 . . . . A 81 LEU HD12 . 34698 1 258 . 1 . 1 36 36 LEU HD13 H 1 0.495 0.001 . 2 . . . . A 81 LEU HD13 . 34698 1 259 . 1 . 1 36 36 LEU HD21 H 1 0.646 0.001 . 2 . . . . A 81 LEU HD21 . 34698 1 260 . 1 . 1 36 36 LEU HD22 H 1 0.646 0.001 . 2 . . . . A 81 LEU HD22 . 34698 1 261 . 1 . 1 36 36 LEU HD23 H 1 0.646 0.001 . 2 . . . . A 81 LEU HD23 . 34698 1 262 . 1 . 1 36 36 LEU C C 13 180.992 0.007 . 1 . . . . A 81 LEU C . 34698 1 263 . 1 . 1 36 36 LEU CA C 13 57.341 0.025 . 1 . . . . A 81 LEU CA . 34698 1 264 . 1 . 1 36 36 LEU CB C 13 40.943 0.031 . 1 . . . . A 81 LEU CB . 34698 1 265 . 1 . 1 36 36 LEU CD1 C 13 21.318 0 . 2 . . . . A 81 LEU CD1 . 34698 1 266 . 1 . 1 36 36 LEU CD2 C 13 26.192 0 . 2 . . . . A 81 LEU CD2 . 34698 1 267 . 1 . 1 36 36 LEU N N 15 114.414 0.031 . 1 . . . . A 81 LEU N . 34698 1 268 . 1 . 1 37 37 ARG H H 1 8.615 0.003 . 1 . . . . A 82 ARG H . 34698 1 269 . 1 . 1 37 37 ARG HA H 1 4.16 0.005 . 1 . . . . A 82 ARG HA . 34698 1 270 . 1 . 1 37 37 ARG HB2 H 1 2.021 0.022 . 2 . . . . A 82 ARG HB2 . 34698 1 271 . 1 . 1 37 37 ARG HB3 H 1 2.027 0 . 2 . . . . A 82 ARG HB3 . 34698 1 272 . 1 . 1 37 37 ARG HG2 H 1 1.804 0.003 . 2 . . . . A 82 ARG HG2 . 34698 1 273 . 1 . 1 37 37 ARG HG3 H 1 1.875 0.006 . 2 . . . . A 82 ARG HG3 . 34698 1 274 . 1 . 1 37 37 ARG HD2 H 1 3.216 0.001 . 2 . . . . A 82 ARG HD2 . 34698 1 275 . 1 . 1 37 37 ARG HD3 H 1 3.255 0.002 . 2 . . . . A 82 ARG HD3 . 34698 1 276 . 1 . 1 37 37 ARG C C 13 178.152 0.01 . 1 . . . . A 82 ARG C . 34698 1 277 . 1 . 1 37 37 ARG CA C 13 59.737 0.029 . 1 . . . . A 82 ARG CA . 34698 1 278 . 1 . 1 37 37 ARG CB C 13 29.77 0.032 . 1 . . . . A 82 ARG CB . 34698 1 279 . 1 . 1 37 37 ARG CG C 13 27.766 0.028 . 1 . . . . A 82 ARG CG . 34698 1 280 . 1 . 1 37 37 ARG CD C 13 43.465 0.026 . 1 . . . . A 82 ARG CD . 34698 1 281 . 1 . 1 37 37 ARG N N 15 122.462 0.041 . 1 . . . . A 82 ARG N . 34698 1 282 . 1 . 1 38 38 LEU H H 1 7.545 0.003 . 1 . . . . A 83 LEU H . 34698 1 283 . 1 . 1 38 38 LEU HA H 1 4.084 0.006 . 1 . . . . A 83 LEU HA . 34698 1 284 . 1 . 1 38 38 LEU HB2 H 1 1.972 0.004 . 2 . . . . A 83 LEU HB2 . 34698 1 285 . 1 . 1 38 38 LEU HB3 H 1 1.214 0.002 . 2 . . . . A 83 LEU HB3 . 34698 1 286 . 1 . 1 38 38 LEU HD11 H 1 0.828 0.001 . 2 . . . . A 83 LEU HD11 . 34698 1 287 . 1 . 1 38 38 LEU HD12 H 1 0.828 0.001 . 2 . . . . A 83 LEU HD12 . 34698 1 288 . 1 . 1 38 38 LEU HD13 H 1 0.828 0.001 . 2 . . . . A 83 LEU HD13 . 34698 1 289 . 1 . 1 38 38 LEU HD21 H 1 0.846 0.002 . 2 . . . . A 83 LEU HD21 . 34698 1 290 . 1 . 1 38 38 LEU HD22 H 1 0.846 0.002 . 2 . . . . A 83 LEU HD22 . 34698 1 291 . 1 . 1 38 38 LEU HD23 H 1 0.846 0.002 . 2 . . . . A 83 LEU HD23 . 34698 1 292 . 1 . 1 38 38 LEU C C 13 178.72 0.021 . 1 . . . . A 83 LEU C . 34698 1 293 . 1 . 1 38 38 LEU CA C 13 57.812 0.068 . 1 . . . . A 83 LEU CA . 34698 1 294 . 1 . 1 38 38 LEU CB C 13 41.352 0.056 . 1 . . . . A 83 LEU CB . 34698 1 295 . 1 . 1 38 38 LEU CD1 C 13 25.153 0 . 2 . . . . A 83 LEU CD1 . 34698 1 296 . 1 . 1 38 38 LEU CD2 C 13 22.877 0 . 2 . . . . A 83 LEU CD2 . 34698 1 297 . 1 . 1 38 38 LEU N N 15 118.54 0.052 . 1 . . . . A 83 LEU N . 34698 1 298 . 1 . 1 39 39 PHE H H 1 7.414 0.003 . 1 . . . . A 84 PHE H . 34698 1 299 . 1 . 1 39 39 PHE HA H 1 3.934 0.002 . 1 . . . . A 84 PHE HA . 34698 1 300 . 1 . 1 39 39 PHE HB2 H 1 3.102 0 . 2 . . . . A 84 PHE HB2 . 34698 1 301 . 1 . 1 39 39 PHE HB3 H 1 3.127 0 . 2 . . . . A 84 PHE HB3 . 34698 1 302 . 1 . 1 39 39 PHE C C 13 177.536 0.002 . 1 . . . . A 84 PHE C . 34698 1 303 . 1 . 1 39 39 PHE CA C 13 61.475 0.023 . 1 . . . . A 84 PHE CA . 34698 1 304 . 1 . 1 39 39 PHE CB C 13 38.072 0.087 . 1 . . . . A 84 PHE CB . 34698 1 305 . 1 . 1 39 39 PHE N N 15 116.582 0.062 . 1 . . . . A 84 PHE N . 34698 1 306 . 1 . 1 40 40 GLN H H 1 7.484 0.001 . 1 . . . . A 85 GLN H . 34698 1 307 . 1 . 1 40 40 GLN HA H 1 3.888 0.003 . 1 . . . . A 85 GLN HA . 34698 1 308 . 1 . 1 40 40 GLN HB2 H 1 2.313 0.002 . 2 . . . . A 85 GLN HB2 . 34698 1 309 . 1 . 1 40 40 GLN HB3 H 1 2.542 0.002 . 2 . . . . A 85 GLN HB3 . 34698 1 310 . 1 . 1 40 40 GLN HG2 H 1 2.312 0.002 . 1 . . . . A 85 GLN HG2 . 34698 1 311 . 1 . 1 40 40 GLN C C 13 179.462 0.005 . 1 . . . . A 85 GLN C . 34698 1 312 . 1 . 1 40 40 GLN CA C 13 59.566 0.043 . 1 . . . . A 85 GLN CA . 34698 1 313 . 1 . 1 40 40 GLN CB C 13 27.839 0.056 . 1 . . . . A 85 GLN CB . 34698 1 314 . 1 . 1 40 40 GLN CG C 13 33.363 0.025 . 1 . . . . A 85 GLN CG . 34698 1 315 . 1 . 1 40 40 GLN N N 15 118.917 0.059 . 1 . . . . A 85 GLN N . 34698 1 316 . 1 . 1 41 41 GLU H H 1 8.395 0.001 . 1 . . . . A 86 GLU H . 34698 1 317 . 1 . 1 41 41 GLU HA H 1 4.011 0.003 . 1 . . . . A 86 GLU HA . 34698 1 318 . 1 . 1 41 41 GLU HB2 H 1 2.089 0.003 . 2 . . . . A 86 GLU HB2 . 34698 1 319 . 1 . 1 41 41 GLU HB3 H 1 2.184 0.005 . 2 . . . . A 86 GLU HB3 . 34698 1 320 . 1 . 1 41 41 GLU HG2 H 1 2.397 0.002 . 2 . . . . A 86 GLU HG2 . 34698 1 321 . 1 . 1 41 41 GLU HG3 H 1 2.265 0.003 . 2 . . . . A 86 GLU HG3 . 34698 1 322 . 1 . 1 41 41 GLU C C 13 178.281 0.01 . 1 . . . . A 86 GLU C . 34698 1 323 . 1 . 1 41 41 GLU CA C 13 59.429 0.039 . 1 . . . . A 86 GLU CA . 34698 1 324 . 1 . 1 41 41 GLU CB C 13 29.566 0.046 . 1 . . . . A 86 GLU CB . 34698 1 325 . 1 . 1 41 41 GLU CG C 13 36.269 0.025 . 1 . . . . A 86 GLU CG . 34698 1 326 . 1 . 1 41 41 GLU N N 15 121.428 0.009 . 1 . . . . A 86 GLU N . 34698 1 327 . 1 . 1 42 42 LYS H H 1 7.33 0.003 . 1 . . . . A 87 LYS H . 34698 1 328 . 1 . 1 42 42 LYS HA H 1 4.387 0.001 . 1 . . . . A 87 LYS HA . 34698 1 329 . 1 . 1 42 42 LYS HB2 H 1 1.655 0.004 . 1 . . . . A 87 LYS HB2 . 34698 1 330 . 1 . 1 42 42 LYS HB3 H 1 1.655 0.004 . 1 . . . . A 87 LYS HB3 . 34698 1 331 . 1 . 1 42 42 LYS HG2 H 1 1.191 0.001 . 1 . . . . A 87 LYS HG2 . 34698 1 332 . 1 . 1 42 42 LYS HG3 H 1 1.191 0.001 . 1 . . . . A 87 LYS HG3 . 34698 1 333 . 1 . 1 42 42 LYS HD2 H 1 1.578 0 . 1 . . . . A 87 LYS HD2 . 34698 1 334 . 1 . 1 42 42 LYS HD3 H 1 1.578 0 . 1 . . . . A 87 LYS HD3 . 34698 1 335 . 1 . 1 42 42 LYS HE2 H 1 2.78 0 . 1 . . . . A 87 LYS HE2 . 34698 1 336 . 1 . 1 42 42 LYS HE3 H 1 2.78 0 . 1 . . . . A 87 LYS HE3 . 34698 1 337 . 1 . 1 42 42 LYS C C 13 174.096 0.01 . 1 . . . . A 87 LYS C . 34698 1 338 . 1 . 1 42 42 LYS CA C 13 53.501 0.05 . 1 . . . . A 87 LYS CA . 34698 1 339 . 1 . 1 42 42 LYS CB C 13 31.02 0.049 . 1 . . . . A 87 LYS CB . 34698 1 340 . 1 . 1 42 42 LYS CG C 13 24.272 0.015 . 1 . . . . A 87 LYS CG . 34698 1 341 . 1 . 1 42 42 LYS CD C 13 27.267 0 . 1 . . . . A 87 LYS CD . 34698 1 342 . 1 . 1 42 42 LYS CE C 13 42.286 0 . 1 . . . . A 87 LYS CE . 34698 1 343 . 1 . 1 42 42 LYS N N 15 114.293 0.048 . 1 . . . . A 87 LYS N . 34698 1 344 . 1 . 1 43 43 ARG H H 1 7.896 0.003 . 1 . . . . A 88 ARG H . 34698 1 345 . 1 . 1 43 43 ARG HA H 1 3.621 0.004 . 1 . . . . A 88 ARG HA . 34698 1 346 . 1 . 1 43 43 ARG HB2 H 1 2.008 0.003 . 2 . . . . A 88 ARG HB2 . 34698 1 347 . 1 . 1 43 43 ARG HB3 H 1 2.181 0.004 . 2 . . . . A 88 ARG HB3 . 34698 1 348 . 1 . 1 43 43 ARG HG2 H 1 1.619 0.003 . 2 . . . . A 88 ARG HG2 . 34698 1 349 . 1 . 1 43 43 ARG HG3 H 1 1.617 0.002 . 2 . . . . A 88 ARG HG3 . 34698 1 350 . 1 . 1 43 43 ARG HD2 H 1 3.275 0.001 . 1 . . . . A 88 ARG HD2 . 34698 1 351 . 1 . 1 43 43 ARG HD3 H 1 3.276 0.001 . 1 . . . . A 88 ARG HD3 . 34698 1 352 . 1 . 1 43 43 ARG C C 13 174.555 0.009 . 1 . . . . A 88 ARG C . 34698 1 353 . 1 . 1 43 43 ARG CA C 13 56.991 0.05 . 1 . . . . A 88 ARG CA . 34698 1 354 . 1 . 1 43 43 ARG CB C 13 26.279 0.042 . 1 . . . . A 88 ARG CB . 34698 1 355 . 1 . 1 43 43 ARG CG C 13 27.317 0.044 . 1 . . . . A 88 ARG CG . 34698 1 356 . 1 . 1 43 43 ARG CD C 13 43.182 0.034 . 1 . . . . A 88 ARG CD . 34698 1 357 . 1 . 1 43 43 ARG N N 15 115.483 0.044 . 1 . . . . A 88 ARG N . 34698 1 358 . 1 . 1 44 44 VAL H H 1 8.479 0.004 . 1 . . . . A 89 VAL H . 34698 1 359 . 1 . 1 44 44 VAL HA H 1 4.029 0.003 . 1 . . . . A 89 VAL HA . 34698 1 360 . 1 . 1 44 44 VAL HB H 1 2.066 0.003 . 1 . . . . A 89 VAL HB . 34698 1 361 . 1 . 1 44 44 VAL HG11 H 1 0.975 0.002 . 2 . . . . A 89 VAL HG11 . 34698 1 362 . 1 . 1 44 44 VAL HG12 H 1 0.975 0.002 . 2 . . . . A 89 VAL HG12 . 34698 1 363 . 1 . 1 44 44 VAL HG13 H 1 0.975 0.002 . 2 . . . . A 89 VAL HG13 . 34698 1 364 . 1 . 1 44 44 VAL HG21 H 1 0.878 0.003 . 2 . . . . A 89 VAL HG21 . 34698 1 365 . 1 . 1 44 44 VAL HG22 H 1 0.878 0.003 . 2 . . . . A 89 VAL HG22 . 34698 1 366 . 1 . 1 44 44 VAL HG23 H 1 0.878 0.003 . 2 . . . . A 89 VAL HG23 . 34698 1 367 . 1 . 1 44 44 VAL C C 13 174.315 0.007 . 1 . . . . A 89 VAL C . 34698 1 368 . 1 . 1 44 44 VAL CA C 13 62.713 0.032 . 1 . . . . A 89 VAL CA . 34698 1 369 . 1 . 1 44 44 VAL CB C 13 32.937 0.045 . 1 . . . . A 89 VAL CB . 34698 1 370 . 1 . 1 44 44 VAL CG1 C 13 22.541 0 . 2 . . . . A 89 VAL CG1 . 34698 1 371 . 1 . 1 44 44 VAL CG2 C 13 21.442 0 . 2 . . . . A 89 VAL CG2 . 34698 1 372 . 1 . 1 44 44 VAL N N 15 119.909 0.03 . 1 . . . . A 89 VAL N . 34698 1 373 . 1 . 1 45 45 ASN H H 1 8.488 0.003 . 1 . . . . A 90 ASN H . 34698 1 374 . 1 . 1 45 45 ASN HA H 1 4.683 0.003 . 1 . . . . A 90 ASN HA . 34698 1 375 . 1 . 1 45 45 ASN HB2 H 1 2.629 0.004 . 2 . . . . A 90 ASN HB2 . 34698 1 376 . 1 . 1 45 45 ASN HB3 H 1 2.931 0.004 . 2 . . . . A 90 ASN HB3 . 34698 1 377 . 1 . 1 45 45 ASN C C 13 174.651 0.021 . 1 . . . . A 90 ASN C . 34698 1 378 . 1 . 1 45 45 ASN CA C 13 53.063 0.022 . 1 . . . . A 90 ASN CA . 34698 1 379 . 1 . 1 45 45 ASN CB C 13 40.002 0.049 . 1 . . . . A 90 ASN CB . 34698 1 380 . 1 . 1 45 45 ASN N N 15 127.262 0.035 . 1 . . . . A 90 ASN N . 34698 1 381 . 1 . 1 46 46 MET H H 1 8.329 0.002 . 1 . . . . A 91 MET H . 34698 1 382 . 1 . 1 46 46 MET HE1 H 1 2.189 0.001 . 1 . . . . A 91 MET HE1 . 34698 1 383 . 1 . 1 46 46 MET HE2 H 1 2.189 0.001 . 1 . . . . A 91 MET HE2 . 34698 1 384 . 1 . 1 46 46 MET HE3 H 1 2.189 0.001 . 1 . . . . A 91 MET HE3 . 34698 1 385 . 1 . 1 46 46 MET C C 13 175.09 0.012 . 1 . . . . A 91 MET C . 34698 1 386 . 1 . 1 46 46 MET CA C 13 56.367 0 . 1 . . . . A 91 MET CA . 34698 1 387 . 1 . 1 46 46 MET CE C 13 18.96 0.019 . 1 . . . . A 91 MET CE . 34698 1 388 . 1 . 1 46 46 MET N N 15 125.003 0.009 . 1 . . . . A 91 MET N . 34698 1 389 . 1 . 1 47 47 VAL H H 1 8.849 0.003 . 1 . . . . A 92 VAL H . 34698 1 390 . 1 . 1 47 47 VAL HA H 1 4.26 0.004 . 1 . . . . A 92 VAL HA . 34698 1 391 . 1 . 1 47 47 VAL HB H 1 2.056 0.004 . 1 . . . . A 92 VAL HB . 34698 1 392 . 1 . 1 47 47 VAL HG11 H 1 0.753 0 . 2 . . . . A 92 VAL HG11 . 34698 1 393 . 1 . 1 47 47 VAL HG12 H 1 0.753 0 . 2 . . . . A 92 VAL HG12 . 34698 1 394 . 1 . 1 47 47 VAL HG13 H 1 0.753 0 . 2 . . . . A 92 VAL HG13 . 34698 1 395 . 1 . 1 47 47 VAL HG21 H 1 0.613 0.001 . 2 . . . . A 92 VAL HG21 . 34698 1 396 . 1 . 1 47 47 VAL HG22 H 1 0.613 0.001 . 2 . . . . A 92 VAL HG22 . 34698 1 397 . 1 . 1 47 47 VAL HG23 H 1 0.613 0.001 . 2 . . . . A 92 VAL HG23 . 34698 1 398 . 1 . 1 47 47 VAL C C 13 176.212 0.014 . 1 . . . . A 92 VAL C . 34698 1 399 . 1 . 1 47 47 VAL CA C 13 61.409 0.123 . 1 . . . . A 92 VAL CA . 34698 1 400 . 1 . 1 47 47 VAL CB C 13 33.213 0.034 . 1 . . . . A 92 VAL CB . 34698 1 401 . 1 . 1 47 47 VAL CG1 C 13 21.91 0 . 2 . . . . A 92 VAL CG1 . 34698 1 402 . 1 . 1 47 47 VAL CG2 C 13 19.769 0 . 2 . . . . A 92 VAL CG2 . 34698 1 403 . 1 . 1 47 47 VAL N N 15 113.766 0.044 . 1 . . . . A 92 VAL N . 34698 1 404 . 1 . 1 48 48 HIS H H 1 7.502 0.004 . 1 . . . . A 93 HIS H . 34698 1 405 . 1 . 1 48 48 HIS HA H 1 5.03 0.004 . 1 . . . . A 93 HIS HA . 34698 1 406 . 1 . 1 48 48 HIS HB2 H 1 2.868 0.004 . 2 . . . . A 93 HIS HB2 . 34698 1 407 . 1 . 1 48 48 HIS HB3 H 1 3.361 0.004 . 2 . . . . A 93 HIS HB3 . 34698 1 408 . 1 . 1 48 48 HIS HD2 H 1 6.918 0 . 1 . . . . A 93 HIS HD2 . 34698 1 409 . 1 . 1 48 48 HIS HE1 H 1 8.261 0 . 1 . . . . A 93 HIS HE1 . 34698 1 410 . 1 . 1 48 48 HIS C C 13 172.097 0.01 . 1 . . . . A 93 HIS C . 34698 1 411 . 1 . 1 48 48 HIS CA C 13 57.12 0.068 . 1 . . . . A 93 HIS CA . 34698 1 412 . 1 . 1 48 48 HIS CB C 13 34.867 0.067 . 1 . . . . A 93 HIS CB . 34698 1 413 . 1 . 1 48 48 HIS CD2 C 13 117.523 0 . 1 . . . . A 93 HIS CD2 . 34698 1 414 . 1 . 1 48 48 HIS CE1 C 13 139.9 0 . 1 . . . . A 93 HIS CE1 . 34698 1 415 . 1 . 1 48 48 HIS N N 15 119.453 0.102 . 1 . . . . A 93 HIS N . 34698 1 416 . 1 . 1 49 49 ILE H H 1 8.135 0.004 . 1 . . . . A 94 ILE H . 34698 1 417 . 1 . 1 49 49 ILE HA H 1 5.633 0.003 . 1 . . . . A 94 ILE HA . 34698 1 418 . 1 . 1 49 49 ILE HG12 H 1 1.71 0.001 . 1 . . . . A 94 ILE HG12 . 34698 1 419 . 1 . 1 49 49 ILE HG13 H 1 1.71 0.001 . 1 . . . . A 94 ILE HG13 . 34698 1 420 . 1 . 1 49 49 ILE HG21 H 1 0.691 0.001 . 1 . . . . A 94 ILE HG21 . 34698 1 421 . 1 . 1 49 49 ILE HG22 H 1 0.691 0.001 . 1 . . . . A 94 ILE HG22 . 34698 1 422 . 1 . 1 49 49 ILE HG23 H 1 0.691 0.001 . 1 . . . . A 94 ILE HG23 . 34698 1 423 . 1 . 1 49 49 ILE HD11 H 1 0.739 0.001 . 1 . . . . A 94 ILE HD11 . 34698 1 424 . 1 . 1 49 49 ILE HD12 H 1 0.739 0.001 . 1 . . . . A 94 ILE HD12 . 34698 1 425 . 1 . 1 49 49 ILE HD13 H 1 0.739 0.001 . 1 . . . . A 94 ILE HD13 . 34698 1 426 . 1 . 1 49 49 ILE C C 13 171.965 0.004 . 1 . . . . A 94 ILE C . 34698 1 427 . 1 . 1 49 49 ILE CA C 13 58.652 0.06 . 1 . . . . A 94 ILE CA . 34698 1 428 . 1 . 1 49 49 ILE CB C 13 42.304 0.11 . 1 . . . . A 94 ILE CB . 34698 1 429 . 1 . 1 49 49 ILE CG1 C 13 29.477 0.02 . 1 . . . . A 94 ILE CG1 . 34698 1 430 . 1 . 1 49 49 ILE CG2 C 13 15.179 0.022 . 1 . . . . A 94 ILE CG2 . 34698 1 431 . 1 . 1 49 49 ILE CD1 C 13 15.414 0.022 . 1 . . . . A 94 ILE CD1 . 34698 1 432 . 1 . 1 49 49 ILE N N 15 125.67 0.042 . 1 . . . . A 94 ILE N . 34698 1 433 . 1 . 1 50 50 GLU H H 1 8.514 0.005 . 1 . . . . A 95 GLU H . 34698 1 434 . 1 . 1 50 50 GLU HA H 1 5.288 0.002 . 1 . . . . A 95 GLU HA . 34698 1 435 . 1 . 1 50 50 GLU HB2 H 1 2.537 0.004 . 2 . . . . A 95 GLU HB2 . 34698 1 436 . 1 . 1 50 50 GLU HB3 H 1 2.482 0.003 . 2 . . . . A 95 GLU HB3 . 34698 1 437 . 1 . 1 50 50 GLU HG2 H 1 2.55 0.004 . 2 . . . . A 95 GLU HG2 . 34698 1 438 . 1 . 1 50 50 GLU HG3 H 1 2.618 0.005 . 2 . . . . A 95 GLU HG3 . 34698 1 439 . 1 . 1 50 50 GLU C C 13 174.27 0.011 . 1 . . . . A 95 GLU C . 34698 1 440 . 1 . 1 50 50 GLU CA C 13 56.279 0.042 . 1 . . . . A 95 GLU CA . 34698 1 441 . 1 . 1 50 50 GLU CB C 13 34.38 0.078 . 1 . . . . A 95 GLU CB . 34698 1 442 . 1 . 1 50 50 GLU CG C 13 36.953 0.018 . 1 . . . . A 95 GLU CG . 34698 1 443 . 1 . 1 50 50 GLU N N 15 120.076 0.011 . 1 . . . . A 95 GLU N . 34698 1 444 . 1 . 1 51 51 SER H H 1 8.247 0.003 . 1 . . . . A 96 SER H . 34698 1 445 . 1 . 1 51 51 SER HA H 1 5.563 0 . 1 . . . . A 96 SER HA . 34698 1 446 . 1 . 1 51 51 SER HB2 H 1 3.796 0 . 2 . . . . A 96 SER HB2 . 34698 1 447 . 1 . 1 51 51 SER HB3 H 1 3.831 0 . 2 . . . . A 96 SER HB3 . 34698 1 448 . 1 . 1 51 51 SER C C 13 174.134 0.004 . 1 . . . . A 96 SER C . 34698 1 449 . 1 . 1 51 51 SER CA C 13 55.878 0.051 . 1 . . . . A 96 SER CA . 34698 1 450 . 1 . 1 51 51 SER CB C 13 68.162 0.006 . 1 . . . . A 96 SER CB . 34698 1 451 . 1 . 1 51 51 SER N N 15 115.668 0.01 . 1 . . . . A 96 SER N . 34698 1 452 . 1 . 1 53 53 LYS H H 1 8.677 0.001 . 1 . . . . A 98 LYS H . 34698 1 453 . 1 . 1 53 53 LYS HA H 1 4.196 0.005 . 1 . . . . A 98 LYS HA . 34698 1 454 . 1 . 1 53 53 LYS HB2 H 1 1.759 0.003 . 1 . . . . A 98 LYS HB2 . 34698 1 455 . 1 . 1 53 53 LYS HB3 H 1 1.759 0.003 . 1 . . . . A 98 LYS HB3 . 34698 1 456 . 1 . 1 53 53 LYS HG2 H 1 1.38 0.002 . 2 . . . . A 98 LYS HG2 . 34698 1 457 . 1 . 1 53 53 LYS HG3 H 1 1.524 0.002 . 2 . . . . A 98 LYS HG3 . 34698 1 458 . 1 . 1 53 53 LYS HD2 H 1 1.641 0.002 . 1 . . . . A 98 LYS HD2 . 34698 1 459 . 1 . 1 53 53 LYS HD3 H 1 1.641 0.002 . 1 . . . . A 98 LYS HD3 . 34698 1 460 . 1 . 1 53 53 LYS HE2 H 1 2.917 0.002 . 1 . . . . A 98 LYS HE2 . 34698 1 461 . 1 . 1 53 53 LYS HE3 H 1 2.917 0.002 . 1 . . . . A 98 LYS HE3 . 34698 1 462 . 1 . 1 53 53 LYS C C 13 176.75 0.019 . 1 . . . . A 98 LYS C . 34698 1 463 . 1 . 1 53 53 LYS CA C 13 58.087 0.055 . 1 . . . . A 98 LYS CA . 34698 1 464 . 1 . 1 53 53 LYS CB C 13 32.43 0.028 . 1 . . . . A 98 LYS CB . 34698 1 465 . 1 . 1 53 53 LYS CG C 13 25.22 0.019 . 1 . . . . A 98 LYS CG . 34698 1 466 . 1 . 1 53 53 LYS CD C 13 29.271 0.042 . 1 . . . . A 98 LYS CD . 34698 1 467 . 1 . 1 53 53 LYS CE C 13 41.96 0.028 . 1 . . . . A 98 LYS CE . 34698 1 468 . 1 . 1 53 53 LYS N N 15 127.051 0.04 . 1 . . . . A 98 LYS N . 34698 1 469 . 1 . 1 54 54 SER H H 1 8.085 0.003 . 1 . . . . A 99 SER H . 34698 1 470 . 1 . 1 54 54 SER CA C 13 56.705 0 . 1 . . . . A 99 SER CA . 34698 1 471 . 1 . 1 54 54 SER CB C 13 63.961 0 . 1 . . . . A 99 SER CB . 34698 1 472 . 1 . 1 54 54 SER N N 15 116.593 0.073 . 1 . . . . A 99 SER N . 34698 1 473 . 1 . 1 59 59 SER HA H 1 4.526 0.004 . 1 . . . . A 104 SER HA . 34698 1 474 . 1 . 1 59 59 SER HB2 H 1 4.017 0.003 . 2 . . . . A 104 SER HB2 . 34698 1 475 . 1 . 1 59 59 SER HB3 H 1 4.135 0.003 . 2 . . . . A 104 SER HB3 . 34698 1 476 . 1 . 1 59 59 SER C C 13 174.299 0.016 . 1 . . . . A 104 SER C . 34698 1 477 . 1 . 1 59 59 SER CA C 13 59.502 0.027 . 1 . . . . A 104 SER CA . 34698 1 478 . 1 . 1 59 59 SER CB C 13 63.439 0.07 . 1 . . . . A 104 SER CB . 34698 1 479 . 1 . 1 60 60 GLU H H 1 7.911 0.002 . 1 . . . . A 105 GLU H . 34698 1 480 . 1 . 1 60 60 GLU HA H 1 5.166 0.003 . 1 . . . . A 105 GLU HA . 34698 1 481 . 1 . 1 60 60 GLU HB2 H 1 1.796 0 . 1 . . . . A 105 GLU HB2 . 34698 1 482 . 1 . 1 60 60 GLU HB3 H 1 1.796 0 . 1 . . . . A 105 GLU HB3 . 34698 1 483 . 1 . 1 60 60 GLU HG2 H 1 2.023 0.006 . 2 . . . . A 105 GLU HG2 . 34698 1 484 . 1 . 1 60 60 GLU HG3 H 1 2.19 0.003 . 2 . . . . A 105 GLU HG3 . 34698 1 485 . 1 . 1 60 60 GLU C C 13 175.334 0.012 . 1 . . . . A 105 GLU C . 34698 1 486 . 1 . 1 60 60 GLU CA C 13 55.478 0.068 . 1 . . . . A 105 GLU CA . 34698 1 487 . 1 . 1 60 60 GLU CB C 13 32.86 0.032 . 1 . . . . A 105 GLU CB . 34698 1 488 . 1 . 1 60 60 GLU CG C 13 36.781 0.029 . 1 . . . . A 105 GLU CG . 34698 1 489 . 1 . 1 60 60 GLU N N 15 120.314 0.034 . 1 . . . . A 105 GLU N . 34698 1 490 . 1 . 1 61 61 VAL H H 1 8.944 0.003 . 1 . . . . A 106 VAL H . 34698 1 491 . 1 . 1 61 61 VAL HA H 1 4.518 0.003 . 1 . . . . A 106 VAL HA . 34698 1 492 . 1 . 1 61 61 VAL HB H 1 1.833 0.005 . 1 . . . . A 106 VAL HB . 34698 1 493 . 1 . 1 61 61 VAL HG11 H 1 0.888 0.006 . 2 . . . . A 106 VAL HG11 . 34698 1 494 . 1 . 1 61 61 VAL HG12 H 1 0.888 0.006 . 2 . . . . A 106 VAL HG12 . 34698 1 495 . 1 . 1 61 61 VAL HG13 H 1 0.888 0.006 . 2 . . . . A 106 VAL HG13 . 34698 1 496 . 1 . 1 61 61 VAL HG21 H 1 0.856 0.001 . 2 . . . . A 106 VAL HG21 . 34698 1 497 . 1 . 1 61 61 VAL HG22 H 1 0.856 0.001 . 2 . . . . A 106 VAL HG22 . 34698 1 498 . 1 . 1 61 61 VAL HG23 H 1 0.856 0.001 . 2 . . . . A 106 VAL HG23 . 34698 1 499 . 1 . 1 61 61 VAL C C 13 173.237 0.01 . 1 . . . . A 106 VAL C . 34698 1 500 . 1 . 1 61 61 VAL CA C 13 60.358 0.061 . 1 . . . . A 106 VAL CA . 34698 1 501 . 1 . 1 61 61 VAL CB C 13 35.49 0.038 . 1 . . . . A 106 VAL CB . 34698 1 502 . 1 . 1 61 61 VAL CG1 C 13 20.907 0.029 . 2 . . . . A 106 VAL CG1 . 34698 1 503 . 1 . 1 61 61 VAL CG2 C 13 20.79 0.034 . 2 . . . . A 106 VAL CG2 . 34698 1 504 . 1 . 1 61 61 VAL N N 15 119.895 0.03 . 1 . . . . A 106 VAL N . 34698 1 505 . 1 . 1 62 62 GLU H H 1 8.427 0.001 . 1 . . . . A 107 GLU H . 34698 1 506 . 1 . 1 62 62 GLU HA H 1 4.942 0.002 . 1 . . . . A 107 GLU HA . 34698 1 507 . 1 . 1 62 62 GLU HG2 H 1 2.021 0.002 . 2 . . . . A 107 GLU HG2 . 34698 1 508 . 1 . 1 62 62 GLU HG3 H 1 2.252 0.001 . 2 . . . . A 107 GLU HG3 . 34698 1 509 . 1 . 1 62 62 GLU C C 13 174.27 0 . 1 . . . . A 107 GLU C . 34698 1 510 . 1 . 1 62 62 GLU CA C 13 55.264 0.043 . 1 . . . . A 107 GLU CA . 34698 1 511 . 1 . 1 62 62 GLU CB C 13 32.148 0.005 . 1 . . . . A 107 GLU CB . 34698 1 512 . 1 . 1 62 62 GLU CG C 13 37.537 0.028 . 1 . . . . A 107 GLU CG . 34698 1 513 . 1 . 1 62 62 GLU N N 15 123.498 0.019 . 1 . . . . A 107 GLU N . 34698 1 514 . 1 . 1 63 63 ILE H H 1 9.069 0.002 . 1 . . . . A 108 ILE H . 34698 1 515 . 1 . 1 63 63 ILE HA H 1 4.444 0.004 . 1 . . . . A 108 ILE HA . 34698 1 516 . 1 . 1 63 63 ILE HB H 1 0.603 0.005 . 1 . . . . A 108 ILE HB . 34698 1 517 . 1 . 1 63 63 ILE HG12 H 1 0.734 0.004 . 1 . . . . A 108 ILE HG12 . 34698 1 518 . 1 . 1 63 63 ILE HG21 H 1 0.316 0.001 . 1 . . . . A 108 ILE HG21 . 34698 1 519 . 1 . 1 63 63 ILE HG22 H 1 0.316 0.001 . 1 . . . . A 108 ILE HG22 . 34698 1 520 . 1 . 1 63 63 ILE HG23 H 1 0.316 0.001 . 1 . . . . A 108 ILE HG23 . 34698 1 521 . 1 . 1 63 63 ILE HD11 H 1 -0.106 0.001 . 1 . . . . A 108 ILE HD11 . 34698 1 522 . 1 . 1 63 63 ILE HD12 H 1 -0.106 0.001 . 1 . . . . A 108 ILE HD12 . 34698 1 523 . 1 . 1 63 63 ILE HD13 H 1 -0.106 0.001 . 1 . . . . A 108 ILE HD13 . 34698 1 524 . 1 . 1 63 63 ILE C C 13 173.469 0.023 . 1 . . . . A 108 ILE C . 34698 1 525 . 1 . 1 63 63 ILE CA C 13 57.546 0.045 . 1 . . . . A 108 ILE CA . 34698 1 526 . 1 . 1 63 63 ILE CB C 13 37.566 0.047 . 1 . . . . A 108 ILE CB . 34698 1 527 . 1 . 1 63 63 ILE CG1 C 13 25.765 0.046 . 1 . . . . A 108 ILE CG1 . 34698 1 528 . 1 . 1 63 63 ILE CG2 C 13 17.36 0.03 . 1 . . . . A 108 ILE CG2 . 34698 1 529 . 1 . 1 63 63 ILE CD1 C 13 9.263 0.035 . 1 . . . . A 108 ILE CD1 . 34698 1 530 . 1 . 1 63 63 ILE N N 15 122.415 0.014 . 1 . . . . A 108 ILE N . 34698 1 531 . 1 . 1 64 64 PHE H H 1 9.021 0.003 . 1 . . . . A 109 PHE H . 34698 1 532 . 1 . 1 64 64 PHE HA H 1 5.319 0 . 1 . . . . A 109 PHE HA . 34698 1 533 . 1 . 1 64 64 PHE C C 13 174.049 0.018 . 1 . . . . A 109 PHE C . 34698 1 534 . 1 . 1 64 64 PHE CA C 13 55.356 0.053 . 1 . . . . A 109 PHE CA . 34698 1 535 . 1 . 1 64 64 PHE CB C 13 42.063 0 . 1 . . . . A 109 PHE CB . 34698 1 536 . 1 . 1 64 64 PHE N N 15 126.419 0.017 . 1 . . . . A 109 PHE N . 34698 1 537 . 1 . 1 65 65 VAL H H 1 8.454 0.005 . 1 . . . . A 110 VAL H . 34698 1 538 . 1 . 1 65 65 VAL HA H 1 4.617 0.006 . 1 . . . . A 110 VAL HA . 34698 1 539 . 1 . 1 65 65 VAL HB H 1 1.774 0.004 . 1 . . . . A 110 VAL HB . 34698 1 540 . 1 . 1 65 65 VAL HG11 H 1 0.719 0.002 . 2 . . . . A 110 VAL HG11 . 34698 1 541 . 1 . 1 65 65 VAL HG12 H 1 0.719 0.002 . 2 . . . . A 110 VAL HG12 . 34698 1 542 . 1 . 1 65 65 VAL HG13 H 1 0.719 0.002 . 2 . . . . A 110 VAL HG13 . 34698 1 543 . 1 . 1 65 65 VAL HG21 H 1 0.778 0.001 . 2 . . . . A 110 VAL HG21 . 34698 1 544 . 1 . 1 65 65 VAL HG22 H 1 0.778 0.001 . 2 . . . . A 110 VAL HG22 . 34698 1 545 . 1 . 1 65 65 VAL HG23 H 1 0.778 0.001 . 2 . . . . A 110 VAL HG23 . 34698 1 546 . 1 . 1 65 65 VAL C C 13 173.384 0.02 . 1 . . . . A 110 VAL C . 34698 1 547 . 1 . 1 65 65 VAL CA C 13 60.419 0.054 . 1 . . . . A 110 VAL CA . 34698 1 548 . 1 . 1 65 65 VAL CB C 13 35.891 0.059 . 1 . . . . A 110 VAL CB . 34698 1 549 . 1 . 1 65 65 VAL CG1 C 13 23.108 0 . 2 . . . . A 110 VAL CG1 . 34698 1 550 . 1 . 1 65 65 VAL CG2 C 13 22.228 0 . 2 . . . . A 110 VAL CG2 . 34698 1 551 . 1 . 1 65 65 VAL N N 15 124.238 0.02 . 1 . . . . A 110 VAL N . 34698 1 552 . 1 . 1 66 66 ASP H H 1 8.231 0.003 . 1 . . . . A 111 ASP H . 34698 1 553 . 1 . 1 66 66 ASP HA H 1 5.015 0.003 . 1 . . . . A 111 ASP HA . 34698 1 554 . 1 . 1 66 66 ASP HB2 H 1 2.505 0.004 . 2 . . . . A 111 ASP HB2 . 34698 1 555 . 1 . 1 66 66 ASP HB3 H 1 2.622 0.008 . 2 . . . . A 111 ASP HB3 . 34698 1 556 . 1 . 1 66 66 ASP C C 13 176.95 0.006 . 1 . . . . A 111 ASP C . 34698 1 557 . 1 . 1 66 66 ASP CA C 13 52.578 0.051 . 1 . . . . A 111 ASP CA . 34698 1 558 . 1 . 1 66 66 ASP CB C 13 43.936 0.037 . 1 . . . . A 111 ASP CB . 34698 1 559 . 1 . 1 66 66 ASP N N 15 125.005 0.029 . 1 . . . . A 111 ASP N . 34698 1 560 . 1 . 1 67 67 CYS H H 1 8.681 0.004 . 1 . . . . A 112 CYS H . 34698 1 561 . 1 . 1 67 67 CYS HA H 1 4.947 0.001 . 1 . . . . A 112 CYS HA . 34698 1 562 . 1 . 1 67 67 CYS HB2 H 1 3.011 0.003 . 2 . . . . A 112 CYS HB2 . 34698 1 563 . 1 . 1 67 67 CYS HB3 H 1 2.618 0.001 . 2 . . . . A 112 CYS HB3 . 34698 1 564 . 1 . 1 67 67 CYS C C 13 172.614 0.007 . 1 . . . . A 112 CYS C . 34698 1 565 . 1 . 1 67 67 CYS CA C 13 58.019 0.039 . 1 . . . . A 112 CYS CA . 34698 1 566 . 1 . 1 67 67 CYS CB C 13 31.913 0.022 . 1 . . . . A 112 CYS CB . 34698 1 567 . 1 . 1 67 67 CYS N N 15 123.384 0.032 . 1 . . . . A 112 CYS N . 34698 1 568 . 1 . 1 68 68 GLU H H 1 8.515 0.004 . 1 . . . . A 113 GLU H . 34698 1 569 . 1 . 1 68 68 GLU HB2 H 1 1.781 0 . 2 . . . . A 113 GLU HB2 . 34698 1 570 . 1 . 1 68 68 GLU HB3 H 1 1.948 0 . 2 . . . . A 113 GLU HB3 . 34698 1 571 . 1 . 1 68 68 GLU HG2 H 1 2.088 0 . 2 . . . . A 113 GLU HG2 . 34698 1 572 . 1 . 1 68 68 GLU HG3 H 1 2.136 0 . 2 . . . . A 113 GLU HG3 . 34698 1 573 . 1 . 1 68 68 GLU C C 13 174.246 0.006 . 1 . . . . A 113 GLU C . 34698 1 574 . 1 . 1 68 68 GLU CA C 13 55.008 0.04 . 1 . . . . A 113 GLU CA . 34698 1 575 . 1 . 1 68 68 GLU CB C 13 31.283 0.073 . 1 . . . . A 113 GLU CB . 34698 1 576 . 1 . 1 68 68 GLU CG C 13 36.389 0.002 . 1 . . . . A 113 GLU CG . 34698 1 577 . 1 . 1 68 68 GLU N N 15 122.954 0.037 . 1 . . . . A 113 GLU N . 34698 1 578 . 1 . 1 69 69 CYS H H 1 7.957 0.003 . 1 . . . . A 114 CYS H . 34698 1 579 . 1 . 1 69 69 CYS HA H 1 4.909 0.002 . 1 . . . . A 114 CYS HA . 34698 1 580 . 1 . 1 69 69 CYS HB2 H 1 3.23 0.005 . 1 . . . . A 114 CYS HB2 . 34698 1 581 . 1 . 1 69 69 CYS HB3 H 1 3.23 0.005 . 1 . . . . A 114 CYS HB3 . 34698 1 582 . 1 . 1 69 69 CYS C C 13 172.794 0.017 . 1 . . . . A 114 CYS C . 34698 1 583 . 1 . 1 69 69 CYS CA C 13 56.524 0.049 . 1 . . . . A 114 CYS CA . 34698 1 584 . 1 . 1 69 69 CYS CB C 13 30.381 0.025 . 1 . . . . A 114 CYS CB . 34698 1 585 . 1 . 1 69 69 CYS N N 15 119.361 0.043 . 1 . . . . A 114 CYS N . 34698 1 586 . 1 . 1 70 70 GLY H H 1 8.619 0.003 . 1 . . . . A 115 GLY H . 34698 1 587 . 1 . 1 70 70 GLY HA2 H 1 4.072 0.003 . 2 . . . . A 115 GLY HA2 . 34698 1 588 . 1 . 1 70 70 GLY HA3 H 1 4.301 0.006 . 2 . . . . A 115 GLY HA3 . 34698 1 589 . 1 . 1 70 70 GLY C C 13 174.532 0.021 . 1 . . . . A 115 GLY C . 34698 1 590 . 1 . 1 70 70 GLY CA C 13 44.695 0.034 . 1 . . . . A 115 GLY CA . 34698 1 591 . 1 . 1 70 70 GLY N N 15 107.653 0.054 . 1 . . . . A 115 GLY N . 34698 1 592 . 1 . 1 71 71 LYS H H 1 8.604 0.002 . 1 . . . . A 116 LYS H . 34698 1 593 . 1 . 1 71 71 LYS HA H 1 3.936 0.003 . 1 . . . . A 116 LYS HA . 34698 1 594 . 1 . 1 71 71 LYS HB2 H 1 1.901 0.003 . 1 . . . . A 116 LYS HB2 . 34698 1 595 . 1 . 1 71 71 LYS HG2 H 1 1.48 0.005 . 2 . . . . A 116 LYS HG2 . 34698 1 596 . 1 . 1 71 71 LYS HG3 H 1 1.577 0.004 . 2 . . . . A 116 LYS HG3 . 34698 1 597 . 1 . 1 71 71 LYS HD2 H 1 1.738 0 . 1 . . . . A 116 LYS HD2 . 34698 1 598 . 1 . 1 71 71 LYS HE2 H 1 3.025 0.004 . 1 . . . . A 116 LYS HE2 . 34698 1 599 . 1 . 1 71 71 LYS C C 13 179.098 0.004 . 1 . . . . A 116 LYS C . 34698 1 600 . 1 . 1 71 71 LYS CA C 13 59.898 0.066 . 1 . . . . A 116 LYS CA . 34698 1 601 . 1 . 1 71 71 LYS CB C 13 32.46 0.044 . 1 . . . . A 116 LYS CB . 34698 1 602 . 1 . 1 71 71 LYS CG C 13 24.875 0.056 . 1 . . . . A 116 LYS CG . 34698 1 603 . 1 . 1 71 71 LYS CD C 13 29.082 0.032 . 1 . . . . A 116 LYS CD . 34698 1 604 . 1 . 1 71 71 LYS CE C 13 42.169 0.054 . 1 . . . . A 116 LYS CE . 34698 1 605 . 1 . 1 71 71 LYS N N 15 121.349 0.054 . 1 . . . . A 116 LYS N . 34698 1 606 . 1 . 1 72 72 THR H H 1 8.572 0.002 . 1 . . . . A 117 THR H . 34698 1 607 . 1 . 1 72 72 THR HA H 1 3.97 0.003 . 1 . . . . A 117 THR HA . 34698 1 608 . 1 . 1 72 72 THR HB H 1 4.128 0.002 . 1 . . . . A 117 THR HB . 34698 1 609 . 1 . 1 72 72 THR HG21 H 1 1.235 0.003 . 1 . . . . A 117 THR HG21 . 34698 1 610 . 1 . 1 72 72 THR HG22 H 1 1.235 0.003 . 1 . . . . A 117 THR HG22 . 34698 1 611 . 1 . 1 72 72 THR HG23 H 1 1.235 0.003 . 1 . . . . A 117 THR HG23 . 34698 1 612 . 1 . 1 72 72 THR C C 13 176.704 0.009 . 1 . . . . A 117 THR C . 34698 1 613 . 1 . 1 72 72 THR CA C 13 66.861 0.06 . 1 . . . . A 117 THR CA . 34698 1 614 . 1 . 1 72 72 THR CB C 13 68.35 0.053 . 1 . . . . A 117 THR CB . 34698 1 615 . 1 . 1 72 72 THR CG2 C 13 21.996 0.062 . 1 . . . . A 117 THR CG2 . 34698 1 616 . 1 . 1 72 72 THR N N 15 116.262 0.048 . 1 . . . . A 117 THR N . 34698 1 617 . 1 . 1 73 73 GLU H H 1 9.12 0.003 . 1 . . . . A 118 GLU H . 34698 1 618 . 1 . 1 73 73 GLU HA H 1 4.011 0.003 . 1 . . . . A 118 GLU HA . 34698 1 619 . 1 . 1 73 73 GLU HB2 H 1 2.155 0.003 . 2 . . . . A 118 GLU HB2 . 34698 1 620 . 1 . 1 73 73 GLU HB3 H 1 1.976 0.004 . 2 . . . . A 118 GLU HB3 . 34698 1 621 . 1 . 1 73 73 GLU HG2 H 1 2.607 0.003 . 2 . . . . A 118 GLU HG2 . 34698 1 622 . 1 . 1 73 73 GLU HG3 H 1 2.326 0.004 . 2 . . . . A 118 GLU HG3 . 34698 1 623 . 1 . 1 73 73 GLU C C 13 178.424 0.011 . 1 . . . . A 118 GLU C . 34698 1 624 . 1 . 1 73 73 GLU CA C 13 60.455 0.027 . 1 . . . . A 118 GLU CA . 34698 1 625 . 1 . 1 73 73 GLU CB C 13 28.615 0.038 . 1 . . . . A 118 GLU CB . 34698 1 626 . 1 . 1 73 73 GLU CG C 13 37.444 0.034 . 1 . . . . A 118 GLU CG . 34698 1 627 . 1 . 1 73 73 GLU N N 15 122.911 0.046 . 1 . . . . A 118 GLU N . 34698 1 628 . 1 . 1 74 74 PHE H H 1 8.2 0.004 . 1 . . . . A 119 PHE H . 34698 1 629 . 1 . 1 74 74 PHE HA H 1 4.056 0.001 . 1 . . . . A 119 PHE HA . 34698 1 630 . 1 . 1 74 74 PHE HB2 H 1 3.163 0.008 . 1 . . . . A 119 PHE HB2 . 34698 1 631 . 1 . 1 74 74 PHE C C 13 176.689 0.013 . 1 . . . . A 119 PHE C . 34698 1 632 . 1 . 1 74 74 PHE CA C 13 61.725 0.035 . 1 . . . . A 119 PHE CA . 34698 1 633 . 1 . 1 74 74 PHE CB C 13 39.452 0.057 . 1 . . . . A 119 PHE CB . 34698 1 634 . 1 . 1 74 74 PHE N N 15 120.65 0.031 . 1 . . . . A 119 PHE N . 34698 1 635 . 1 . 1 75 75 ASN H H 1 8.259 0.004 . 1 . . . . A 120 ASN H . 34698 1 636 . 1 . 1 75 75 ASN HA H 1 4.222 0.004 . 1 . . . . A 120 ASN HA . 34698 1 637 . 1 . 1 75 75 ASN HB2 H 1 2.823 0.002 . 2 . . . . A 120 ASN HB2 . 34698 1 638 . 1 . 1 75 75 ASN HB3 H 1 2.991 0.004 . 2 . . . . A 120 ASN HB3 . 34698 1 639 . 1 . 1 75 75 ASN C C 13 178.582 0.007 . 1 . . . . A 120 ASN C . 34698 1 640 . 1 . 1 75 75 ASN CA C 13 56.501 0.024 . 1 . . . . A 120 ASN CA . 34698 1 641 . 1 . 1 75 75 ASN CB C 13 37.991 0.025 . 1 . . . . A 120 ASN CB . 34698 1 642 . 1 . 1 75 75 ASN N N 15 116.927 0.032 . 1 . . . . A 120 ASN N . 34698 1 643 . 1 . 1 76 76 GLU H H 1 7.983 0.002 . 1 . . . . A 121 GLU H . 34698 1 644 . 1 . 1 76 76 GLU HA H 1 3.928 0.002 . 1 . . . . A 121 GLU HA . 34698 1 645 . 1 . 1 76 76 GLU HB2 H 1 2.181 0 . 2 . . . . A 121 GLU HB2 . 34698 1 646 . 1 . 1 76 76 GLU HB3 H 1 2.094 0 . 2 . . . . A 121 GLU HB3 . 34698 1 647 . 1 . 1 76 76 GLU HG2 H 1 2.555 0.003 . 1 . . . . A 121 GLU HG2 . 34698 1 648 . 1 . 1 76 76 GLU C C 13 179.192 0.008 . 1 . . . . A 121 GLU C . 34698 1 649 . 1 . 1 76 76 GLU CA C 13 59.365 0.051 . 1 . . . . A 121 GLU CA . 34698 1 650 . 1 . 1 76 76 GLU CB C 13 29.74 0.103 . 1 . . . . A 121 GLU CB . 34698 1 651 . 1 . 1 76 76 GLU CG C 13 36.395 0.019 . 1 . . . . A 121 GLU CG . 34698 1 652 . 1 . 1 76 76 GLU N N 15 119.154 0.01 . 1 . . . . A 121 GLU N . 34698 1 653 . 1 . 1 77 77 LEU H H 1 8.005 0.003 . 1 . . . . A 122 LEU H . 34698 1 654 . 1 . 1 77 77 LEU HA H 1 3.75 0.003 . 1 . . . . A 122 LEU HA . 34698 1 655 . 1 . 1 77 77 LEU HB2 H 1 1.191 0.002 . 2 . . . . A 122 LEU HB2 . 34698 1 656 . 1 . 1 77 77 LEU HB3 H 1 1.942 0.004 . 2 . . . . A 122 LEU HB3 . 34698 1 657 . 1 . 1 77 77 LEU HG H 1 0.796 0 . 1 . . . . A 122 LEU HG . 34698 1 658 . 1 . 1 77 77 LEU HD11 H 1 -0.009 0.001 . 2 . . . . A 122 LEU HD11 . 34698 1 659 . 1 . 1 77 77 LEU HD12 H 1 -0.009 0.001 . 2 . . . . A 122 LEU HD12 . 34698 1 660 . 1 . 1 77 77 LEU HD13 H 1 -0.009 0.001 . 2 . . . . A 122 LEU HD13 . 34698 1 661 . 1 . 1 77 77 LEU HD21 H 1 0.139 0 . 2 . . . . A 122 LEU HD21 . 34698 1 662 . 1 . 1 77 77 LEU HD22 H 1 0.139 0 . 2 . . . . A 122 LEU HD22 . 34698 1 663 . 1 . 1 77 77 LEU HD23 H 1 0.139 0 . 2 . . . . A 122 LEU HD23 . 34698 1 664 . 1 . 1 77 77 LEU C C 13 178.213 0.012 . 1 . . . . A 122 LEU C . 34698 1 665 . 1 . 1 77 77 LEU CA C 13 58.165 0.042 . 1 . . . . A 122 LEU CA . 34698 1 666 . 1 . 1 77 77 LEU CB C 13 41.039 0.074 . 1 . . . . A 122 LEU CB . 34698 1 667 . 1 . 1 77 77 LEU CG C 13 27.011 0 . 1 . . . . A 122 LEU CG . 34698 1 668 . 1 . 1 77 77 LEU CD1 C 13 25.127 0 . 2 . . . . A 122 LEU CD1 . 34698 1 669 . 1 . 1 77 77 LEU CD2 C 13 23.161 0 . 2 . . . . A 122 LEU CD2 . 34698 1 670 . 1 . 1 77 77 LEU N N 15 121.268 0.017 . 1 . . . . A 122 LEU N . 34698 1 671 . 1 . 1 78 78 ILE H H 1 8.179 0.004 . 1 . . . . A 123 ILE H . 34698 1 672 . 1 . 1 78 78 ILE HA H 1 3.301 0.002 . 1 . . . . A 123 ILE HA . 34698 1 673 . 1 . 1 78 78 ILE HB H 1 1.923 0.001 . 1 . . . . A 123 ILE HB . 34698 1 674 . 1 . 1 78 78 ILE HG12 H 1 0.746 0.006 . 2 . . . . A 123 ILE HG12 . 34698 1 675 . 1 . 1 78 78 ILE HG13 H 1 0.922 0.004 . 2 . . . . A 123 ILE HG13 . 34698 1 676 . 1 . 1 78 78 ILE HG21 H 1 0.693 0.001 . 1 . . . . A 123 ILE HG21 . 34698 1 677 . 1 . 1 78 78 ILE HG22 H 1 0.693 0.001 . 1 . . . . A 123 ILE HG22 . 34698 1 678 . 1 . 1 78 78 ILE HG23 H 1 0.693 0.001 . 1 . . . . A 123 ILE HG23 . 34698 1 679 . 1 . 1 78 78 ILE HD11 H 1 0.188 0.001 . 1 . . . . A 123 ILE HD11 . 34698 1 680 . 1 . 1 78 78 ILE HD12 H 1 0.188 0.001 . 1 . . . . A 123 ILE HD12 . 34698 1 681 . 1 . 1 78 78 ILE HD13 H 1 0.188 0.001 . 1 . . . . A 123 ILE HD13 . 34698 1 682 . 1 . 1 78 78 ILE C C 13 177.324 0.004 . 1 . . . . A 123 ILE C . 34698 1 683 . 1 . 1 78 78 ILE CA C 13 62.44 0.067 . 1 . . . . A 123 ILE CA . 34698 1 684 . 1 . 1 78 78 ILE CB C 13 34.768 0.048 . 1 . . . . A 123 ILE CB . 34698 1 685 . 1 . 1 78 78 ILE CG1 C 13 26.075 0.057 . 1 . . . . A 123 ILE CG1 . 34698 1 686 . 1 . 1 78 78 ILE CG2 C 13 17.76 0.037 . 1 . . . . A 123 ILE CG2 . 34698 1 687 . 1 . 1 78 78 ILE CD1 C 13 9.328 0.039 . 1 . . . . A 123 ILE CD1 . 34698 1 688 . 1 . 1 78 78 ILE N N 15 119.377 0.034 . 1 . . . . A 123 ILE N . 34698 1 689 . 1 . 1 79 79 GLN H H 1 7.39 0.002 . 1 . . . . A 124 GLN H . 34698 1 690 . 1 . 1 79 79 GLN HA H 1 3.832 0.003 . 1 . . . . A 124 GLN HA . 34698 1 691 . 1 . 1 79 79 GLN HB2 H 1 2.099 0.002 . 2 . . . . A 124 GLN HB2 . 34698 1 692 . 1 . 1 79 79 GLN HB3 H 1 2.123 0.003 . 2 . . . . A 124 GLN HB3 . 34698 1 693 . 1 . 1 79 79 GLN HG2 H 1 2.494 0.007 . 2 . . . . A 124 GLN HG2 . 34698 1 694 . 1 . 1 79 79 GLN HG3 H 1 2.436 0.007 . 2 . . . . A 124 GLN HG3 . 34698 1 695 . 1 . 1 79 79 GLN C C 13 177.724 0.01 . 1 . . . . A 124 GLN C . 34698 1 696 . 1 . 1 79 79 GLN CA C 13 58.52 0.061 . 1 . . . . A 124 GLN CA . 34698 1 697 . 1 . 1 79 79 GLN CB C 13 27.923 0.038 . 1 . . . . A 124 GLN CB . 34698 1 698 . 1 . 1 79 79 GLN CG C 13 33.411 0.026 . 1 . . . . A 124 GLN CG . 34698 1 699 . 1 . 1 79 79 GLN N N 15 116.105 0.031 . 1 . . . . A 124 GLN N . 34698 1 700 . 1 . 1 80 80 LEU H H 1 7.195 0.001 . 1 . . . . A 125 LEU H . 34698 1 701 . 1 . 1 80 80 LEU HA H 1 4.371 0.002 . 1 . . . . A 125 LEU HA . 34698 1 702 . 1 . 1 80 80 LEU HB2 H 1 1.543 0.004 . 2 . . . . A 125 LEU HB2 . 34698 1 703 . 1 . 1 80 80 LEU HB3 H 1 1.883 0.004 . 2 . . . . A 125 LEU HB3 . 34698 1 704 . 1 . 1 80 80 LEU HD11 H 1 0.888 0 . 2 . . . . A 125 LEU HD11 . 34698 1 705 . 1 . 1 80 80 LEU HD12 H 1 0.888 0 . 2 . . . . A 125 LEU HD12 . 34698 1 706 . 1 . 1 80 80 LEU HD13 H 1 0.888 0 . 2 . . . . A 125 LEU HD13 . 34698 1 707 . 1 . 1 80 80 LEU HD21 H 1 0.887 0.001 . 2 . . . . A 125 LEU HD21 . 34698 1 708 . 1 . 1 80 80 LEU HD22 H 1 0.887 0.001 . 2 . . . . A 125 LEU HD22 . 34698 1 709 . 1 . 1 80 80 LEU HD23 H 1 0.887 0.001 . 2 . . . . A 125 LEU HD23 . 34698 1 710 . 1 . 1 80 80 LEU C C 13 180.349 0 . 1 . . . . A 125 LEU C . 34698 1 711 . 1 . 1 80 80 LEU CA C 13 56.967 0.003 . 1 . . . . A 125 LEU CA . 34698 1 712 . 1 . 1 80 80 LEU CB C 13 43.1 0.047 . 1 . . . . A 125 LEU CB . 34698 1 713 . 1 . 1 80 80 LEU CD1 C 13 25.748 0 . 2 . . . . A 125 LEU CD1 . 34698 1 714 . 1 . 1 80 80 LEU CD2 C 13 22.838 0 . 2 . . . . A 125 LEU CD2 . 34698 1 715 . 1 . 1 80 80 LEU N N 15 116.339 0.041 . 1 . . . . A 125 LEU N . 34698 1 716 . 1 . 1 81 81 LEU H H 1 8.897 0.002 . 1 . . . . A 126 LEU H . 34698 1 717 . 1 . 1 81 81 LEU HA H 1 3.677 0.001 . 1 . . . . A 126 LEU HA . 34698 1 718 . 1 . 1 81 81 LEU HB2 H 1 1.328 0.002 . 1 . . . . A 126 LEU HB2 . 34698 1 719 . 1 . 1 81 81 LEU HB3 H 1 1.328 0.002 . 1 . . . . A 126 LEU HB3 . 34698 1 720 . 1 . 1 81 81 LEU HG H 1 1.265 0.003 . 1 . . . . A 126 LEU HG . 34698 1 721 . 1 . 1 81 81 LEU HD11 H 1 0.325 0 . 2 . . . . A 126 LEU HD11 . 34698 1 722 . 1 . 1 81 81 LEU HD12 H 1 0.325 0 . 2 . . . . A 126 LEU HD12 . 34698 1 723 . 1 . 1 81 81 LEU HD13 H 1 0.325 0 . 2 . . . . A 126 LEU HD13 . 34698 1 724 . 1 . 1 81 81 LEU HD21 H 1 0.364 0.001 . 2 . . . . A 126 LEU HD21 . 34698 1 725 . 1 . 1 81 81 LEU HD22 H 1 0.364 0.001 . 2 . . . . A 126 LEU HD22 . 34698 1 726 . 1 . 1 81 81 LEU HD23 H 1 0.364 0.001 . 2 . . . . A 126 LEU HD23 . 34698 1 727 . 1 . 1 81 81 LEU C C 13 179.915 0.012 . 1 . . . . A 126 LEU C . 34698 1 728 . 1 . 1 81 81 LEU CA C 13 57.582 0.074 . 1 . . . . A 126 LEU CA . 34698 1 729 . 1 . 1 81 81 LEU CB C 13 42.982 0.054 . 1 . . . . A 126 LEU CB . 34698 1 730 . 1 . 1 81 81 LEU CG C 13 26.165 0.013 . 1 . . . . A 126 LEU CG . 34698 1 731 . 1 . 1 81 81 LEU CD1 C 13 24.44 0 . 2 . . . . A 126 LEU CD1 . 34698 1 732 . 1 . 1 81 81 LEU CD2 C 13 24.302 0 . 2 . . . . A 126 LEU CD2 . 34698 1 733 . 1 . 1 81 81 LEU N N 15 122.519 0.078 . 1 . . . . A 126 LEU N . 34698 1 734 . 1 . 1 82 82 LYS H H 1 8.139 0.002 . 1 . . . . A 127 LYS H . 34698 1 735 . 1 . 1 82 82 LYS CA C 13 58.442 0.03 . 1 . . . . A 127 LYS CA . 34698 1 736 . 1 . 1 82 82 LYS CB C 13 32.182 0.112 . 1 . . . . A 127 LYS CB . 34698 1 737 . 1 . 1 82 82 LYS CD C 13 29.765 0.024 . 1 . . . . A 127 LYS CD . 34698 1 738 . 1 . 1 82 82 LYS N N 15 117.777 0.066 . 1 . . . . A 127 LYS N . 34698 1 739 . 1 . 1 83 83 PHE H H 1 7.196 0.004 . 1 . . . . A 128 PHE H . 34698 1 740 . 1 . 1 83 83 PHE HA H 1 4.662 0.001 . 1 . . . . A 128 PHE HA . 34698 1 741 . 1 . 1 83 83 PHE HB2 H 1 3.078 0.004 . 2 . . . . A 128 PHE HB2 . 34698 1 742 . 1 . 1 83 83 PHE HB3 H 1 3.373 0.002 . 2 . . . . A 128 PHE HB3 . 34698 1 743 . 1 . 1 83 83 PHE C C 13 176.384 0 . 1 . . . . A 128 PHE C . 34698 1 744 . 1 . 1 83 83 PHE CA C 13 59.317 0.047 . 1 . . . . A 128 PHE CA . 34698 1 745 . 1 . 1 83 83 PHE CB C 13 39.503 0.028 . 1 . . . . A 128 PHE CB . 34698 1 746 . 1 . 1 83 83 PHE CD1 C 13 131.724 0 . 1 . . . . A 128 PHE CD1 . 34698 1 747 . 1 . 1 83 83 PHE CD2 C 13 131.724 0 . 1 . . . . A 128 PHE CD2 . 34698 1 748 . 1 . 1 83 83 PHE CE1 C 13 131.89 0 . 1 . . . . A 128 PHE CE1 . 34698 1 749 . 1 . 1 83 83 PHE CE2 C 13 131.89 0 . 1 . . . . A 128 PHE CE2 . 34698 1 750 . 1 . 1 83 83 PHE CZ C 13 129.795 0 . 1 . . . . A 128 PHE CZ . 34698 1 751 . 1 . 1 83 83 PHE N N 15 115.378 0.06 . 1 . . . . A 128 PHE N . 34698 1 752 . 1 . 1 84 84 GLN H H 1 7.627 0.002 . 1 . . . . A 129 GLN H . 34698 1 753 . 1 . 1 84 84 GLN HA H 1 4.677 0.001 . 1 . . . . A 129 GLN HA . 34698 1 754 . 1 . 1 84 84 GLN HG2 H 1 2.343 0.012 . 2 . . . . A 129 GLN HG2 . 34698 1 755 . 1 . 1 84 84 GLN HG3 H 1 2.363 0.005 . 2 . . . . A 129 GLN HG3 . 34698 1 756 . 1 . 1 84 84 GLN C C 13 176.833 0 . 1 . . . . A 129 GLN C . 34698 1 757 . 1 . 1 84 84 GLN CA C 13 55.742 0.058 . 1 . . . . A 129 GLN CA . 34698 1 758 . 1 . 1 84 84 GLN CG C 13 33.587 0.012 . 1 . . . . A 129 GLN CG . 34698 1 759 . 1 . 1 84 84 GLN N N 15 115.371 0.038 . 1 . . . . A 129 GLN N . 34698 1 760 . 1 . 1 85 85 THR H H 1 8.126 0.003 . 1 . . . . A 130 THR H . 34698 1 761 . 1 . 1 85 85 THR HA H 1 4.552 0 . 1 . . . . A 130 THR HA . 34698 1 762 . 1 . 1 85 85 THR HB H 1 4.154 0 . 1 . . . . A 130 THR HB . 34698 1 763 . 1 . 1 85 85 THR HG21 H 1 1.131 0 . 1 . . . . A 130 THR HG21 . 34698 1 764 . 1 . 1 85 85 THR HG22 H 1 1.131 0 . 1 . . . . A 130 THR HG22 . 34698 1 765 . 1 . 1 85 85 THR HG23 H 1 1.131 0 . 1 . . . . A 130 THR HG23 . 34698 1 766 . 1 . 1 85 85 THR CA C 13 62.021 0.031 . 1 . . . . A 130 THR CA . 34698 1 767 . 1 . 1 85 85 THR CB C 13 70.051 0 . 1 . . . . A 130 THR CB . 34698 1 768 . 1 . 1 85 85 THR CG2 C 13 21.483 0 . 1 . . . . A 130 THR CG2 . 34698 1 769 . 1 . 1 85 85 THR N N 15 114.323 0 . 1 . . . . A 130 THR N . 34698 1 770 . 1 . 1 87 87 ILE HA H 1 4.016 0 . 1 . . . . A 132 ILE HA . 34698 1 771 . 1 . 1 87 87 ILE HB H 1 2.071 0.002 . 1 . . . . A 132 ILE HB . 34698 1 772 . 1 . 1 87 87 ILE HG12 H 1 1.341 0.005 . 2 . . . . A 132 ILE HG12 . 34698 1 773 . 1 . 1 87 87 ILE HG13 H 1 1.436 0.004 . 2 . . . . A 132 ILE HG13 . 34698 1 774 . 1 . 1 87 87 ILE HG21 H 1 0.782 0.001 . 1 . . . . A 132 ILE HG21 . 34698 1 775 . 1 . 1 87 87 ILE HG22 H 1 0.782 0.001 . 1 . . . . A 132 ILE HG22 . 34698 1 776 . 1 . 1 87 87 ILE HG23 H 1 0.782 0.001 . 1 . . . . A 132 ILE HG23 . 34698 1 777 . 1 . 1 87 87 ILE HD11 H 1 0.618 0.003 . 1 . . . . A 132 ILE HD11 . 34698 1 778 . 1 . 1 87 87 ILE HD12 H 1 0.618 0.003 . 1 . . . . A 132 ILE HD12 . 34698 1 779 . 1 . 1 87 87 ILE HD13 H 1 0.618 0.003 . 1 . . . . A 132 ILE HD13 . 34698 1 780 . 1 . 1 87 87 ILE CA C 13 60.848 0.022 . 1 . . . . A 132 ILE CA . 34698 1 781 . 1 . 1 87 87 ILE CB C 13 35.517 0 . 1 . . . . A 132 ILE CB . 34698 1 782 . 1 . 1 87 87 ILE CG1 C 13 27.531 0.029 . 1 . . . . A 132 ILE CG1 . 34698 1 783 . 1 . 1 87 87 ILE CG2 C 13 17.274 0.072 . 1 . . . . A 132 ILE CG2 . 34698 1 784 . 1 . 1 87 87 ILE CD1 C 13 10.071 0.034 . 1 . . . . A 132 ILE CD1 . 34698 1 785 . 1 . 1 88 88 VAL HB H 1 1.773 0.003 . 1 . . . . A 133 VAL HB . 34698 1 786 . 1 . 1 88 88 VAL HG11 H 1 0.944 0 . 2 . . . . A 133 VAL HG11 . 34698 1 787 . 1 . 1 88 88 VAL HG12 H 1 0.944 0 . 2 . . . . A 133 VAL HG12 . 34698 1 788 . 1 . 1 88 88 VAL HG13 H 1 0.944 0 . 2 . . . . A 133 VAL HG13 . 34698 1 789 . 1 . 1 88 88 VAL HG21 H 1 0.961 0.002 . 2 . . . . A 133 VAL HG21 . 34698 1 790 . 1 . 1 88 88 VAL HG22 H 1 0.961 0.002 . 2 . . . . A 133 VAL HG22 . 34698 1 791 . 1 . 1 88 88 VAL HG23 H 1 0.961 0.002 . 2 . . . . A 133 VAL HG23 . 34698 1 792 . 1 . 1 88 88 VAL CB C 13 32.642 0.024 . 1 . . . . A 133 VAL CB . 34698 1 793 . 1 . 1 88 88 VAL CG1 C 13 21.64 0.013 . 2 . . . . A 133 VAL CG1 . 34698 1 794 . 1 . 1 88 88 VAL CG2 C 13 20.632 0.021 . 2 . . . . A 133 VAL CG2 . 34698 1 795 . 1 . 1 89 89 THR HA H 1 4.61 0.002 . 1 . . . . A 134 THR HA . 34698 1 796 . 1 . 1 89 89 THR HB H 1 4.274 0.006 . 1 . . . . A 134 THR HB . 34698 1 797 . 1 . 1 89 89 THR HG21 H 1 1.044 0.005 . 1 . . . . A 134 THR HG21 . 34698 1 798 . 1 . 1 89 89 THR HG22 H 1 1.044 0.005 . 1 . . . . A 134 THR HG22 . 34698 1 799 . 1 . 1 89 89 THR HG23 H 1 1.044 0.005 . 1 . . . . A 134 THR HG23 . 34698 1 800 . 1 . 1 89 89 THR C C 13 171.38 0 . 1 . . . . A 134 THR C . 34698 1 801 . 1 . 1 89 89 THR CA C 13 61.191 0.012 . 1 . . . . A 134 THR CA . 34698 1 802 . 1 . 1 89 89 THR CB C 13 69.13 0 . 1 . . . . A 134 THR CB . 34698 1 803 . 1 . 1 89 89 THR CG2 C 13 20.431 0.035 . 1 . . . . A 134 THR CG2 . 34698 1 804 . 1 . 1 90 90 LEU H H 1 8.592 0.002 . 1 . . . . A 135 LEU H . 34698 1 805 . 1 . 1 90 90 LEU HA H 1 5.021 0.005 . 1 . . . . A 135 LEU HA . 34698 1 806 . 1 . 1 90 90 LEU HB2 H 1 1.713 0 . 2 . . . . A 135 LEU HB2 . 34698 1 807 . 1 . 1 90 90 LEU HB3 H 1 1.9 0 . 2 . . . . A 135 LEU HB3 . 34698 1 808 . 1 . 1 90 90 LEU HD11 H 1 1.002 0 . 2 . . . . A 135 LEU HD11 . 34698 1 809 . 1 . 1 90 90 LEU HD12 H 1 1.002 0 . 2 . . . . A 135 LEU HD12 . 34698 1 810 . 1 . 1 90 90 LEU HD13 H 1 1.002 0 . 2 . . . . A 135 LEU HD13 . 34698 1 811 . 1 . 1 90 90 LEU HD21 H 1 1.025 0 . 2 . . . . A 135 LEU HD21 . 34698 1 812 . 1 . 1 90 90 LEU HD22 H 1 1.025 0 . 2 . . . . A 135 LEU HD22 . 34698 1 813 . 1 . 1 90 90 LEU HD23 H 1 1.025 0 . 2 . . . . A 135 LEU HD23 . 34698 1 814 . 1 . 1 90 90 LEU C C 13 175.846 0.01 . 1 . . . . A 135 LEU C . 34698 1 815 . 1 . 1 90 90 LEU CA C 13 54.068 0.034 . 1 . . . . A 135 LEU CA . 34698 1 816 . 1 . 1 90 90 LEU CB C 13 42.724 0.052 . 1 . . . . A 135 LEU CB . 34698 1 817 . 1 . 1 90 90 LEU CD1 C 13 25.56 0 . 2 . . . . A 135 LEU CD1 . 34698 1 818 . 1 . 1 90 90 LEU CD2 C 13 24.528 0 . 2 . . . . A 135 LEU CD2 . 34698 1 819 . 1 . 1 90 90 LEU N N 15 126.081 0.06 . 1 . . . . A 135 LEU N . 34698 1 820 . 1 . 1 91 91 ASN H H 1 9.005 0.001 . 1 . . . . A 136 ASN H . 34698 1 821 . 1 . 1 91 91 ASN HA H 1 4.898 0.004 . 1 . . . . A 136 ASN HA . 34698 1 822 . 1 . 1 91 91 ASN HB2 H 1 2.598 0.003 . 2 . . . . A 136 ASN HB2 . 34698 1 823 . 1 . 1 91 91 ASN HB3 H 1 2.755 0.008 . 2 . . . . A 136 ASN HB3 . 34698 1 824 . 1 . 1 91 91 ASN CA C 13 52.225 0.115 . 1 . . . . A 136 ASN CA . 34698 1 825 . 1 . 1 91 91 ASN CB C 13 39.133 0.026 . 1 . . . . A 136 ASN CB . 34698 1 826 . 1 . 1 91 91 ASN N N 15 117.878 0.014 . 1 . . . . A 136 ASN N . 34698 1 827 . 1 . 1 93 93 PRO HA H 1 4.487 0 . 1 . . . . A 138 PRO HA . 34698 1 828 . 1 . 1 93 93 PRO C C 13 177.214 0 . 1 . . . . A 138 PRO C . 34698 1 829 . 1 . 1 93 93 PRO CA C 13 62.136 0 . 1 . . . . A 138 PRO CA . 34698 1 830 . 1 . 1 94 94 GLU H H 1 8.634 0.001 . 1 . . . . A 139 GLU H . 34698 1 831 . 1 . 1 94 94 GLU HA H 1 3.852 0.002 . 1 . . . . A 139 GLU HA . 34698 1 832 . 1 . 1 94 94 GLU HB2 H 1 1.911 0.002 . 1 . . . . A 139 GLU HB2 . 34698 1 833 . 1 . 1 94 94 GLU HB3 H 1 1.911 0.002 . 1 . . . . A 139 GLU HB3 . 34698 1 834 . 1 . 1 94 94 GLU HG2 H 1 2.205 0.003 . 1 . . . . A 139 GLU HG2 . 34698 1 835 . 1 . 1 94 94 GLU HG3 H 1 2.205 0.003 . 1 . . . . A 139 GLU HG3 . 34698 1 836 . 1 . 1 94 94 GLU CA C 13 58.884 0.03 . 1 . . . . A 139 GLU CA . 34698 1 837 . 1 . 1 94 94 GLU CB C 13 29.58 0.021 . 1 . . . . A 139 GLU CB . 34698 1 838 . 1 . 1 94 94 GLU CG C 13 36.16 0.028 . 1 . . . . A 139 GLU CG . 34698 1 839 . 1 . 1 94 94 GLU N N 15 120.435 0.041 . 1 . . . . A 139 GLU N . 34698 1 840 . 1 . 1 95 95 ASN HA H 1 4.555 0 . 1 . . . . A 140 ASN HA . 34698 1 841 . 1 . 1 95 95 ASN HB2 H 1 2.735 0.001 . 2 . . . . A 140 ASN HB2 . 34698 1 842 . 1 . 1 95 95 ASN HB3 H 1 2.791 0.001 . 2 . . . . A 140 ASN HB3 . 34698 1 843 . 1 . 1 95 95 ASN C C 13 175.337 0.021 . 1 . . . . A 140 ASN C . 34698 1 844 . 1 . 1 95 95 ASN CA C 13 53.002 0.031 . 1 . . . . A 140 ASN CA . 34698 1 845 . 1 . 1 95 95 ASN CB C 13 37.657 0.04 . 1 . . . . A 140 ASN CB . 34698 1 846 . 1 . 1 96 96 ILE H H 1 7.481 0.003 . 1 . . . . A 141 ILE H . 34698 1 847 . 1 . 1 96 96 ILE HD11 H 1 0.712 0 . 1 . . . . A 141 ILE HD11 . 34698 1 848 . 1 . 1 96 96 ILE HD12 H 1 0.712 0 . 1 . . . . A 141 ILE HD12 . 34698 1 849 . 1 . 1 96 96 ILE HD13 H 1 0.712 0 . 1 . . . . A 141 ILE HD13 . 34698 1 850 . 1 . 1 96 96 ILE CA C 13 65.932 0 . 1 . . . . A 141 ILE CA . 34698 1 851 . 1 . 1 96 96 ILE CD1 C 13 13.165 0 . 1 . . . . A 141 ILE CD1 . 34698 1 852 . 1 . 1 96 96 ILE N N 15 117.578 0.021 . 1 . . . . A 141 ILE N . 34698 1 853 . 1 . 1 97 97 TRP HA H 1 4.846 0.004 . 1 . . . . A 142 TRP HA . 34698 1 854 . 1 . 1 97 97 TRP HB2 H 1 3.326 0.009 . 2 . . . . A 142 TRP HB2 . 34698 1 855 . 1 . 1 97 97 TRP HB3 H 1 3.059 0.005 . 2 . . . . A 142 TRP HB3 . 34698 1 856 . 1 . 1 97 97 TRP HD1 H 1 7.198 0 . 1 . . . . A 142 TRP HD1 . 34698 1 857 . 1 . 1 97 97 TRP HZ2 H 1 7.225 0 . 1 . . . . A 142 TRP HZ2 . 34698 1 858 . 1 . 1 97 97 TRP C C 13 176.818 0.004 . 1 . . . . A 142 TRP C . 34698 1 859 . 1 . 1 97 97 TRP CA C 13 55.598 0.064 . 1 . . . . A 142 TRP CA . 34698 1 860 . 1 . 1 97 97 TRP CB C 13 30.131 0.031 . 1 . . . . A 142 TRP CB . 34698 1 861 . 1 . 1 97 97 TRP CD1 C 13 127.308 0 . 1 . . . . A 142 TRP CD1 . 34698 1 862 . 1 . 1 97 97 TRP CZ2 C 13 114.146 0 . 1 . . . . A 142 TRP CZ2 . 34698 1 863 . 1 . 1 98 98 THR H H 1 8.136 0.002 . 1 . . . . A 143 THR H . 34698 1 864 . 1 . 1 98 98 THR HA H 1 4.323 0.003 . 1 . . . . A 143 THR HA . 34698 1 865 . 1 . 1 98 98 THR HB H 1 4.241 0 . 1 . . . . A 143 THR HB . 34698 1 866 . 1 . 1 98 98 THR HG21 H 1 1.218 0 . 1 . . . . A 143 THR HG21 . 34698 1 867 . 1 . 1 98 98 THR HG22 H 1 1.218 0 . 1 . . . . A 143 THR HG22 . 34698 1 868 . 1 . 1 98 98 THR HG23 H 1 1.218 0 . 1 . . . . A 143 THR HG23 . 34698 1 869 . 1 . 1 98 98 THR C C 13 174.426 0.006 . 1 . . . . A 143 THR C . 34698 1 870 . 1 . 1 98 98 THR CA C 13 62.012 0.049 . 1 . . . . A 143 THR CA . 34698 1 871 . 1 . 1 98 98 THR CB C 13 70.003 0.077 . 1 . . . . A 143 THR CB . 34698 1 872 . 1 . 1 98 98 THR CG2 C 13 21.656 0.015 . 1 . . . . A 143 THR CG2 . 34698 1 873 . 1 . 1 98 98 THR N N 15 114.791 0.03 . 1 . . . . A 143 THR N . 34698 1 874 . 1 . 1 99 99 GLU H H 1 8.49 0.004 . 1 . . . . A 144 GLU H . 34698 1 875 . 1 . 1 99 99 GLU C C 13 175.554 0.006 . 1 . . . . A 144 GLU C . 34698 1 876 . 1 . 1 99 99 GLU CA C 13 56.425 0.068 . 1 . . . . A 144 GLU CA . 34698 1 877 . 1 . 1 99 99 GLU CB C 13 30.402 0.074 . 1 . . . . A 144 GLU CB . 34698 1 878 . 1 . 1 99 99 GLU N N 15 123.354 0.055 . 1 . . . . A 144 GLU N . 34698 1 879 . 1 . 1 100 100 GLU H H 1 8.027 0.002 . 1 . . . . A 145 GLU H . 34698 1 880 . 1 . 1 100 100 GLU HA H 1 4.104 0.002 . 1 . . . . A 145 GLU HA . 34698 1 881 . 1 . 1 100 100 GLU HB2 H 1 1.886 0.002 . 2 . . . . A 145 GLU HB2 . 34698 1 882 . 1 . 1 100 100 GLU HB3 H 1 2.031 0.001 . 2 . . . . A 145 GLU HB3 . 34698 1 883 . 1 . 1 100 100 GLU HG2 H 1 2.199 0 . 1 . . . . A 145 GLU HG2 . 34698 1 884 . 1 . 1 100 100 GLU C C 13 181.058 0 . 1 . . . . A 145 GLU C . 34698 1 885 . 1 . 1 100 100 GLU CA C 13 58.143 0.039 . 1 . . . . A 145 GLU CA . 34698 1 886 . 1 . 1 100 100 GLU CB C 13 31.251 0.029 . 1 . . . . A 145 GLU CB . 34698 1 887 . 1 . 1 100 100 GLU CG C 13 36.738 0.023 . 1 . . . . A 145 GLU CG . 34698 1 888 . 1 . 1 100 100 GLU N N 15 126.935 0.036 . 1 . . . . A 145 GLU N . 34698 1 stop_ save_ save_assigned_chemical_shifts_2 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_2 _Assigned_chem_shift_list.Entry_ID 34698 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Name . _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 13 '2D 1H-13C HSQC aromatic' . . . 34698 2 14 '2D 1H-13C HSQC aliphatic' . . . 34698 2 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 3 . 2 1 1 PHE CA C 13 58.967 0 . 1 . . . . C 201 PHE CA . 34698 2 2 . 3 . 2 1 1 PHE CB C 13 39.219 0.008 . 1 . . . . C 201 PHE CB . 34698 2 3 . 3 . 2 1 1 PHE CD1 C 13 133.066 0 . 1 . . . . C 201 PHE CD1 . 34698 2 4 . 3 . 2 1 1 PHE CD2 C 13 133.066 0 . 1 . . . . C 201 PHE CD2 . 34698 2 5 . 3 . 2 1 1 PHE CE1 C 13 131.439 0 . 1 . . . . C 201 PHE CE1 . 34698 2 6 . 3 . 2 1 1 PHE CE2 C 13 131.439 0 . 1 . . . . C 201 PHE CE2 . 34698 2 7 . 3 . 2 1 1 PHE CZ C 13 129.053 0 . 1 . . . . C 201 PHE CZ . 34698 2 8 . 3 . 2 1 1 PHE HA H 1 3.99 0 . 1 . . . . C 201 PHE HA . 34698 2 9 . 3 . 2 1 1 PHE HB2 H 1 3.124 0 . 2 . . . . C 201 PHE HB2 . 34698 2 10 . 3 . 2 1 1 PHE HB3 H 1 3.271 0 . 2 . . . . C 201 PHE HB3 . 34698 2 11 . 3 . 2 1 1 PHE HD1 H 1 7.224 0 . 1 . . . . C 201 PHE HD1 . 34698 2 12 . 3 . 2 1 1 PHE HD2 H 1 7.224 0 . 1 . . . . C 201 PHE HD2 . 34698 2 13 . 3 . 2 1 1 PHE HE1 H 1 7.013 0 . 1 . . . . C 201 PHE HE1 . 34698 2 14 . 3 . 2 1 1 PHE HE2 H 1 7.013 0 . 1 . . . . C 201 PHE HE2 . 34698 2 15 . 3 . 2 1 1 PHE HZ H 1 6.94 0 . 1 . . . . C 201 PHE HZ . 34698 2 stop_ save_ ######################### # Spectral peak lists # ######################### save_spectral_peak_list_1 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_list_1 _Spectral_peak_list.Entry_ID 34698 _Spectral_peak_list.ID 1 _Spectral_peak_list.Name . _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Chem_shift_reference_ID 1 _Spectral_peak_list.Chem_shift_reference_label $chem_shift_reference_1 _Spectral_peak_list.Experiment_ID 11 _Spectral_peak_list.Experiment_name '3D 1H-15N NOESY 13C/15N filtered' _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 ; # Number of dimensions 3 #FORMAT xeasy3D #INAME 1 h #INAME 2 N #INAME 3 H #SPECTRUM N15NOESY H N HN 1 1.929 123.303 8.675 1 T 7.488e+08 0.00e+00 a 0 0 0 0 0 2 3.992 122.568 7.874 1 T 5.347e+08 0.00e+00 a 0 0 0 0 0 5 7.384 125.711 8.131 1 T 2.269e+08 0.00e+00 a 0 0 0 0 0 6 3.273 122.637 7.879 1 T 1.951e+08 0.00e+00 a 0 0 0 0 0 7 3.118 122.514 7.871 1 T 1.189e+08 0.00e+00 a 0 0 0 0 0 8 6.926 125.533 8.130 1 T 2.440e+08 0.00e+00 a 0 0 0 0 0 9 3.118 121.602 9.048 1 T 1.603e+08 0.00e+00 a 0 0 0 0 0 11 7.204 121.663 9.054 1 T 7.751e+07 0.00e+00 a 0 0 0 0 0 12 7.317 121.736 9.049 1 T 9.426e+07 0.00e+00 a 0 0 0 0 0 ; loop_ _Spectral_dim.ID _Spectral_dim.Axis_code _Spectral_dim.Spectrometer_frequency _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Under_sampling_type _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Value_first_point _Spectral_dim.Absolute_peak_positions _Spectral_dim.Acquisition _Spectral_dim.Center_frequency_offset _Spectral_dim.Encoding_code _Spectral_dim.Encoded_reduced_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 . . H 1 H . 'not observed' 12.01 ppm . . . 4.7 . . 34698 1 2 . . N 15 N . 'not observed' 25 ppm . . . 117.0 . . 34698 1 3 . . H 1 HN . 'not observed' 12.01 ppm . . . 4.7 . . 34698 1 stop_ save_ save_spectral_peak_list_2 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_list_2 _Spectral_peak_list.Entry_ID 34698 _Spectral_peak_list.ID 2 _Spectral_peak_list.Name . _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Chem_shift_reference_ID 1 _Spectral_peak_list.Chem_shift_reference_label $chem_shift_reference_1 _Spectral_peak_list.Experiment_ID 11 _Spectral_peak_list.Experiment_name '3D 1H-15N NOESY 13C/15N filtered' _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 ; # Number of dimensions 3 #FORMAT xeasy3D #INAME 1 h #INAME 2 C #INAME 3 H #SPECTRUM C13NOESY H C HC 1 3.129 26.026 0.888 1 T 9.827e+08 0.00e+00 a 0 0 0 0 0 2 3.288 26.021 0.888 1 T 7.602e+08 0.00e+00 a 0 0 0 0 0 3 3.130 27.254 0.986 1 T 4.139e+08 0.00e+00 a 0 0 0 0 0 4 3.283 27.241 0.988 1 T 3.059e+08 0.00e+00 a 0 0 0 0 0 5 6.997 26.855 0.895 1 T 6.104e+08 0.00e+00 a 0 0 0 0 0 6 7.218 26.611 0.887 1 T 8.840e+08 0.00e+00 a 0 0 0 0 0 7 7.332 26.670 0.886 1 T 8.723e+08 0.00e+00 a 0 0 0 0 0 8 7.322 27.162 0.990 1 T 2.104e+08 0.00e+00 a 0 0 0 0 0 9 7.405 7.373 1.717 1 T 2.789e+08 0.00e+00 a 0 0 0 0 0 10 7.404 15.167 0.697 1 T 1.540e+09 0.00e+00 a 0 0 0 0 0 11 6.981 15.164 0.697 1 T 1.529e+09 0.00e+00 a 0 0 0 0 0 12 6.980 15.383 0.745 1 T 5.584e+08 0.00e+00 a 0 0 0 0 0 13 7.413 15.388 0.743 1 T 4.826e+08 0.00e+00 a 0 0 0 0 0 14 7.216 15.423 0.744 1 T 2.245e+08 0.00e+00 a 0 0 0 0 0 15 7.233 15.082 0.697 1 T 2.870e+08 0.00e+00 a 0 0 0 0 0 16 7.217 18.967 2.194 1 T 1.812e+09 0.00e+00 a 0 0 0 0 0 17 6.992 18.943 2.194 1 T 8.586e+08 0.00e+00 a 0 0 0 0 0 18 7.327 18.976 2.194 1 T 1.802e+09 0.00e+00 a 0 0 0 0 0 19 6.991 20.721 0.864 1 T 8.809e+08 0.00e+00 a 0 0 0 0 0 20 6.995 20.999 0.897 1 T 6.971e+08 0.00e+00 a 0 0 0 0 0 21 7.221 20.986 0.897 1 T 1.188e+09 0.00e+00 a 0 0 0 0 0 22 7.328 20.948 0.896 1 T 1.366e+09 0.00e+00 a 0 0 0 0 0 23 7.212 20.794 0.862 1 T 1.101e+09 0.00e+00 a 0 0 0 0 0 25 7.335 20.805 0.862 1 T 1.113e+09 0.00e+00 a 0 0 0 0 0 26 7.416 20.564 0.863 1 T 9.219e+08 0.00e+00 a 0 0 0 0 0 27 7.420 21.111 0.898 1 T 9.228e+08 0.00e+00 a 0 0 0 0 0 28 7.214 23.906 0.967 1 T 3.107e+08 0.00e+00 a 0 0 0 0 0 29 7.337 23.899 0.965 1 T 2.532e+08 0.00e+00 a 0 0 0 0 0 30 3.995 26.135 0.885 1 T 1.134e+08 0.00e+00 a 0 0 0 0 0 31 3.624 25.963 0.883 1 T 2.349e+08 0.00e+00 a 0 0 0 0 0 32 7.330 35.462 1.846 1 T 2.219e+08 0.00e+00 a 0 0 0 0 0 33 7.211 35.461 1.842 1 T 2.072e+08 0.00e+00 a 0 0 0 0 0 38 3.285 20.845 0.864 1 T 6.421e+08 0.00e+00 a 0 0 0 0 0 39 3.282 20.991 0.899 1 T 4.518e+08 0.00e+00 a 0 0 0 0 0 40 3.124 20.892 0.862 1 T 4.189e+08 0.00e+00 a 0 0 0 0 0 41 3.145 21.124 0.897 1 T 1.436e+08 0.00e+00 a 0 0 0 0 0 42 3.120 18.870 2.194 1 T 1.211e+08 0.00e+00 a 0 0 0 0 0 43 3.288 18.812 2.196 1 T 8.680e+07 0.00e+00 a 0 0 0 0 0 44 7.214 26.281 0.653 1 T 1.840e+08 0.00e+00 a 0 0 0 0 0 45 6.985 9.305 -0.101 1 T 3.956e+08 0.00e+00 a 0 0 0 0 0 46 7.224 9.225 -0.092 1 T 1.804e+08 0.00e+00 a 0 0 0 0 0 47 7.383 9.177 -0.098 1 T 3.982e+08 0.00e+00 a 0 0 0 0 0 48 7.358 8.888 -0.131 1 T 4.302e+07 0.00e+00 a 0 0 0 0 0 ; loop_ _Spectral_dim.ID _Spectral_dim.Axis_code _Spectral_dim.Spectrometer_frequency _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Under_sampling_type _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Value_first_point _Spectral_dim.Absolute_peak_positions _Spectral_dim.Acquisition _Spectral_dim.Center_frequency_offset _Spectral_dim.Encoding_code _Spectral_dim.Encoded_reduced_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 . . H 1 H . 'not observed' . ppm . . . . . . 34698 2 2 . . C 13 C . 'not observed' . ppm . . . . . . 34698 2 3 . . H 1 HN . 'not observed' . ppm . . . . . . 34698 2 stop_ save_ save_spectral_peak_list_3 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_list_3 _Spectral_peak_list.Entry_ID 34698 _Spectral_peak_list.ID 3 _Spectral_peak_list.Name . _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Chem_shift_reference_ID 1 _Spectral_peak_list.Chem_shift_reference_label $chem_shift_reference_1 _Spectral_peak_list.Experiment_ID 6 _Spectral_peak_list.Experiment_name '3D 1H-13C NOESY aliphatic' _Spectral_peak_list.Experiment_class . _Spectral_peak_list.Experiment_type . _Spectral_peak_list.Number_of_spectral_dimensions 3 _Spectral_peak_list.Chemical_shift_list . _Spectral_peak_list.Assigned_chem_shift_list_ID . _Spectral_peak_list.Assigned_chem_shift_list_label . _Spectral_peak_list.Details . _Spectral_peak_list.Text_data_format text _Spectral_peak_list.Text_data ; # Number of dimensions 3 #FORMAT xeasy3D #INAME 1 h #INAME 2 C #INAME 3 H #SPECTRUM C13NOESY H C HC 2 1.390 50.495 5.291 1 T 3.074e+06 0.00e+00 a 0 0 0 0 0 3 5.015 50.507 5.292 1 T 1.490e+06 0.00e+00 a 0 0 0 0 0 4 8.746 50.501 5.291 1 T 2.257e+06 0.00e+00 a 0 0 0 0 0 5 1.393 52.499 4.293 1 T 9.759e+06 0.00e+00 a 0 0 0 0 0 6 1.390 19.358 4.297 1 T 2.938e+07 0.00e+00 a 0 0 0 0 0 7 1.416 52.664 4.360 1 T 8.948e+06 0.00e+00 a 0 0 0 0 0 8 1.417 19.284 4.366 1 T 2.654e+07 0.00e+00 a 0 0 0 0 0 9 7.921 58.520 3.414 1 T 2.336e+06 0.00e+00 a 0 0 0 0 0 10 3.070 58.530 3.414 1 T 1.231e+06 0.00e+00 a 0 0 0 0 0 11 0.498 58.528 3.416 1 T 2.319e+06 0.00e+00 a 0 0 0 0 0 12 0.500 68.695 3.082 1 T 2.673e+06 0.00e+00 a 0 0 0 0 0 14 3.419 68.738 3.080 1 T 1.035e+06 0.00e+00 a 0 0 0 0 0 15 4.757 20.367 0.500 1 T 3.032e+06 0.00e+00 a 0 0 0 0 0 16 3.072 20.364 0.500 1 T 6.123e+06 0.00e+00 a 0 0 0 0 0 17 3.415 20.373 0.500 1 T 4.298e+06 0.00e+00 a 0 0 0 0 0 18 7.919 23.390 1.392 1 T 3.137e+06 0.00e+00 a 0 0 0 0 0 19 7.035 23.379 1.390 1 T 4.991e+06 0.00e+00 a 0 0 0 0 0 20 5.291 23.381 1.391 1 T 5.405e+06 0.00e+00 a 0 0 0 0 0 21 5.013 23.376 1.391 1 T 3.019e+06 0.00e+00 a 0 0 0 0 0 22 8.739 23.404 1.389 1 T 3.295e+06 0.00e+00 a 0 0 0 0 0 23 8.330 59.345 5.097 1 T 1.631e+06 0.00e+00 a 0 0 0 0 0 24 1.126 59.347 5.099 1 T 2.063e+06 0.00e+00 a 0 0 0 0 0 25 1.020 59.355 5.093 1 T 1.004e+06 0.00e+00 a 0 0 0 0 0 26 1.121 35.732 2.336 1 T 3.699e+06 0.00e+00 a 0 0 0 0 0 27 0.329 18.338 1.118 1 T 2.613e+06 0.00e+00 a 0 0 0 0 0 28 0.187 18.332 1.117 1 T 2.347e+06 0.00e+00 a 0 0 0 0 0 29 0.763 18.339 1.117 1 T 3.184e+06 0.00e+00 a 0 0 0 0 0 30 2.335 18.346 1.118 1 T 3.818e+06 0.00e+00 a 0 0 0 0 0 31 0.330 23.017 1.126 1 T 2.540e+06 0.00e+00 a 0 0 0 0 0 32 0.187 23.045 1.127 1 T 3.975e+06 0.00e+00 a 0 0 0 0 0 33 2.337 23.052 1.128 1 T 4.328e+06 0.00e+00 a 0 0 0 0 0 34 5.089 23.036 1.127 1 T 3.164e+06 0.00e+00 a 0 0 0 0 0 35 8.331 23.051 1.128 1 T 3.256e+06 0.00e+00 a 0 0 0 0 0 36 7.012 23.032 1.128 1 T 4.331e+06 0.00e+00 a 0 0 0 0 0 37 0.997 60.395 5.591 1 T 1.248e+06 0.00e+00 a 0 0 0 0 0 38 0.915 60.349 5.598 1 T 1.166e+06 0.00e+00 a 0 0 0 0 0 39 5.602 60.369 5.604 1 T 2.076e+06 0.00e+00 a 0 0 0 0 0 40 9.082 60.354 5.604 1 T 1.478e+06 0.00e+00 a 0 0 0 0 0 41 0.986 33.926 1.920 1 T 2.398e+06 0.00e+00 a 0 0 0 0 0 42 0.943 33.978 1.928 1 T 2.482e+06 0.00e+00 a 0 0 0 0 0 43 8.951 53.505 5.062 1 T 1.457e+06 0.00e+00 a 0 0 0 0 0 44 8.519 53.503 5.061 1 T 5.959e+06 0.00e+00 a 0 0 0 0 0 45 1.905 53.491 5.061 1 T 4.423e+06 0.00e+00 a 0 0 0 0 0 46 1.816 53.488 5.062 1 T 4.268e+06 0.00e+00 a 0 0 0 0 0 47 0.973 53.528 5.062 1 T 2.161e+06 0.00e+00 a 0 0 0 0 0 48 0.881 53.479 5.059 1 T 1.361e+06 0.00e+00 a 0 0 0 0 0 49 0.973 45.299 1.808 1 T 1.737e+06 0.00e+00 a 0 0 0 0 0 50 0.881 45.319 1.815 1 T 1.665e+06 0.00e+00 a 0 0 0 0 0 51 1.904 45.305 1.810 1 T 6.537e+06 0.00e+00 a 0 0 0 0 0 52 5.064 45.288 1.808 1 T 1.442e+06 0.00e+00 a 0 0 0 0 0 53 8.512 45.303 1.809 1 T 1.234e+06 0.00e+00 a 0 0 0 0 0 54 8.947 45.297 1.819 1 T 6.662e+05 0.00e+00 a 0 0 0 0 0 55 0.974 45.322 1.910 1 T 1.620e+06 0.00e+00 a 0 0 0 0 0 56 0.875 45.295 1.914 1 T 1.531e+06 0.00e+00 a 0 0 0 0 0 57 1.810 45.314 1.907 1 T 7.334e+06 0.00e+00 a 0 0 0 0 0 58 5.066 45.291 1.910 1 T 1.430e+06 0.00e+00 a 0 0 0 0 0 59 8.519 45.264 1.906 1 T 1.005e+06 0.00e+00 a 0 0 0 0 0 60 8.947 45.326 1.905 1 T 6.635e+05 0.00e+00 a 0 0 0 0 0 61 1.805 25.950 0.880 1 T 2.618e+07 0.00e+00 a 0 0 0 0 0 62 7.015 27.263 0.981 1 T 6.946e+06 0.00e+00 a 0 0 0 0 0 63 -0.105 27.235 0.981 1 T 1.931e+06 0.00e+00 a 0 0 0 0 0 64 1.918 64.549 3.766 1 T 1.489e+06 0.00e+00 a 0 0 0 0 0 65 0.880 64.548 3.762 1 T 4.761e+06 0.00e+00 a 0 0 0 0 0 66 3.764 31.663 1.923 1 T 1.302e+06 0.00e+00 a 0 0 0 0 0 67 0.884 31.681 1.921 1 T 8.677e+06 0.00e+00 a 0 0 0 0 0 68 7.201 26.848 0.885 1 T 2.062e+06 0.00e+00 a 0 0 0 0 0 69 6.998 26.836 0.883 1 T 1.952e+06 0.00e+00 a 0 0 0 0 0 70 2.034 67.139 3.518 1 T 2.909e+06 0.00e+00 a 0 0 0 0 0 71 1.832 67.114 3.518 1 T 1.540e+06 0.00e+00 a 0 0 0 0 0 72 1.380 67.102 3.514 1 T 1.778e+06 0.00e+00 a 0 0 0 0 0 73 1.035 67.150 3.517 1 T 6.035e+06 0.00e+00 a 0 0 0 0 0 74 0.648 67.146 3.519 1 T 1.806e+06 0.00e+00 a 0 0 0 0 0 75 9.781 67.157 3.517 1 T 1.058e+06 0.00e+00 a 0 0 0 0 0 76 8.903 67.144 3.518 1 T 1.258e+06 0.00e+00 a 0 0 0 0 0 77 3.518 21.057 0.979 1 T 4.691e+06 0.00e+00 a 0 0 0 0 0 78 3.947 21.021 0.978 1 T 6.033e+06 0.00e+00 a 0 0 0 0 0 79 4.167 21.048 0.978 1 T 3.685e+06 0.00e+00 a 0 0 0 0 0 80 3.237 21.071 0.980 1 T 3.332e+06 0.00e+00 a 0 0 0 0 0 81 1.801 21.047 0.979 1 T 8.217e+06 0.00e+00 a 0 0 0 0 0 82 1.896 21.121 0.981 1 T 8.225e+06 0.00e+00 a 0 0 0 0 0 83 2.035 21.071 0.979 1 T 1.231e+07 0.00e+00 a 0 0 0 0 0 84 2.308 21.068 0.979 1 T 4.403e+06 0.00e+00 a 0 0 0 0 0 85 0.648 25.384 1.039 1 T 5.652e+06 0.00e+00 a 0 0 0 0 0 86 3.517 25.381 1.039 1 T 8.824e+06 0.00e+00 a 0 0 0 0 0 87 4.163 25.386 1.040 1 T 3.975e+06 0.00e+00 a 0 0 0 0 0 88 9.783 25.382 1.040 1 T 2.914e+06 0.00e+00 a 0 0 0 0 0 89 8.906 25.395 1.038 1 T 1.981e+06 0.00e+00 a 0 0 0 0 0 90 8.610 25.382 1.038 1 T 2.857e+06 0.00e+00 a 0 0 0 0 0 91 7.503 25.383 1.038 1 T 2.476e+06 0.00e+00 a 0 0 0 0 0 92 1.827 25.388 1.039 1 T 7.581e+06 0.00e+00 a 0 0 0 0 0 93 2.037 25.385 1.039 1 T 9.928e+06 0.00e+00 a 0 0 0 0 0 94 2.311 25.371 1.039 1 T 2.712e+06 0.00e+00 a 0 0 0 0 0 95 1.381 54.634 4.179 1 T 6.659e+06 0.00e+00 a 0 0 0 0 0 96 0.830 54.643 4.179 1 T 2.770e+06 0.00e+00 a 0 0 0 0 0 97 7.225 54.647 4.179 1 T 2.411e+06 0.00e+00 a 0 0 0 0 0 98 0.350 54.653 4.175 1 T 1.044e+06 0.00e+00 a 0 0 0 0 0 99 0.951 54.683 4.178 1 T 1.219e+06 0.00e+00 a 0 0 0 0 0 100 1.825 54.635 4.183 1 T 1.330e+06 0.00e+00 a 0 0 0 0 0 101 7.021 18.834 1.384 1 T 3.806e+06 0.00e+00 a 0 0 0 0 0 102 7.224 18.821 1.382 1 T 7.216e+06 0.00e+00 a 0 0 0 0 0 103 6.789 18.881 1.383 1 T 1.637e+06 0.00e+00 a 0 0 0 0 0 104 8.906 18.829 1.381 1 T 3.038e+06 0.00e+00 a 0 0 0 0 0 105 4.179 18.812 1.381 1 T 8.623e+06 0.00e+00 a 0 0 0 0 0 106 4.367 18.935 1.384 1 T 3.033e+06 0.00e+00 a 0 0 0 0 0 107 0.966 18.790 1.380 1 T 1.061e+07 0.00e+00 a 0 0 0 0 0 108 0.348 18.791 1.379 1 T 4.846e+06 0.00e+00 a 0 0 0 0 0 110 7.477 52.987 4.551 1 T 2.417e+06 0.00e+00 a 0 0 0 0 0 111 8.123 52.975 4.552 1 T 1.143e+06 0.00e+00 a 0 0 0 0 0 112 1.911 58.818 3.847 1 T 4.894e+06 0.00e+00 a 0 0 0 0 0 113 0.329 10.064 0.614 1 T 2.250e+06 0.00e+00 a 0 0 0 0 0 116 4.947 19.750 0.612 1 T 2.721e+06 0.00e+00 a 0 0 0 0 0 117 7.192 59.302 4.659 1 T 3.013e+06 0.00e+00 a 0 0 0 0 0 118 7.458 59.297 4.659 1 T 3.026e+06 0.00e+00 a 0 0 0 0 0 119 7.627 59.292 4.657 1 T 1.280e+06 0.00e+00 a 0 0 0 0 0 120 1.760 30.796 1.833 1 T 7.216e+07 0.00e+00 a 0 0 0 0 0 121 1.828 30.797 1.758 1 T 7.346e+07 0.00e+00 a 0 0 0 0 0 122 1.620 30.792 1.830 1 T 1.873e+07 0.00e+00 a 0 0 0 0 0 123 1.623 30.749 1.758 1 T 1.622e+07 0.00e+00 a 0 0 0 0 0 124 3.177 30.856 1.825 1 T 2.213e+06 0.00e+00 a 0 0 0 0 0 125 3.184 30.629 1.763 1 T 1.948e+06 0.00e+00 a 0 0 0 0 0 126 8.301 52.516 4.295 1 T 1.806e+06 0.00e+00 a 0 0 0 0 0 127 8.067 52.684 4.369 1 T 1.291e+06 0.00e+00 a 0 0 0 0 0 128 4.362 19.270 1.419 1 T 6.852e+06 0.00e+00 a 0 0 0 0 0 129 8.651 56.123 4.412 1 T 7.415e+06 0.00e+00 a 0 0 0 0 0 130 1.817 56.112 4.411 1 T 4.374e+06 0.00e+00 a 0 0 0 0 0 131 1.736 56.130 4.412 1 T 3.607e+06 0.00e+00 a 0 0 0 0 0 132 7.103 20.363 0.499 1 T 2.044e+06 0.00e+00 a 0 0 0 0 0 133 7.163 20.381 0.500 1 T 1.539e+06 0.00e+00 a 0 0 0 0 0 134 8.650 20.397 0.499 1 T 1.623e+06 0.00e+00 a 0 0 0 0 0 135 7.926 20.363 0.502 1 T 1.677e+06 0.00e+00 a 0 0 0 0 0 136 5.096 18.426 1.121 1 T 1.322e+06 0.00e+00 a 0 0 0 0 0 137 7.017 18.354 1.118 1 T 5.869e+06 0.00e+00 a 0 0 0 0 0 138 6.882 18.332 1.118 1 T 2.213e+06 0.00e+00 a 0 0 0 0 0 139 7.174 18.328 1.119 1 T 1.505e+06 0.00e+00 a 0 0 0 0 0 140 8.747 18.364 1.118 1 T 2.488e+06 0.00e+00 a 0 0 0 0 0 141 -0.665 22.125 0.913 1 T 1.253e+06 0.00e+00 a 0 0 0 0 0 142 8.949 56.335 5.679 1 T 2.735e+06 0.00e+00 a 0 0 0 0 0 143 9.062 56.317 5.676 1 T 1.058e+06 0.00e+00 a 0 0 0 0 0 144 4.942 56.354 5.677 1 T 1.472e+06 0.00e+00 a 0 0 0 0 0 145 3.764 56.291 5.681 1 T 8.315e+05 0.00e+00 a 0 0 0 0 0 146 3.613 56.295 5.680 1 T 1.014e+06 0.00e+00 a 0 0 0 0 0 147 5.687 65.816 3.765 1 T 1.075e+06 0.00e+00 a 0 0 0 0 0 148 5.683 65.806 3.610 1 T 1.081e+06 0.00e+00 a 0 0 0 0 0 149 3.765 65.830 3.612 1 T 4.011e+06 0.00e+00 a 0 0 0 0 0 150 3.612 65.831 3.763 1 T 3.980e+06 0.00e+00 a 0 0 0 0 0 151 0.950 65.835 3.611 1 T 1.754e+06 0.00e+00 a 0 0 0 0 0 152 0.948 65.785 3.769 1 T 1.507e+06 0.00e+00 a 0 0 0 0 0 153 1.135 65.851 3.765 1 T 7.179e+05 0.00e+00 a 0 0 0 0 0 154 1.125 65.859 3.605 1 T 5.673e+05 0.00e+00 a 0 0 0 0 0 155 0.321 27.242 0.980 1 T 1.708e+06 0.00e+00 a 0 0 0 0 0 156 8.940 27.279 0.982 1 T 1.687e+06 0.00e+00 a 0 0 0 0 0 157 9.060 27.250 0.981 1 T 1.115e+06 0.00e+00 a 0 0 0 0 0 158 8.516 27.275 0.981 1 T 8.286e+05 0.00e+00 a 0 0 0 0 0 159 8.638 27.287 0.984 1 T 6.560e+05 0.00e+00 a 0 0 0 0 0 160 7.217 27.265 0.982 1 T 1.453e+06 0.00e+00 a 0 0 0 0 0 161 4.382 27.256 0.982 1 T 2.913e+06 0.00e+00 a 0 0 0 0 0 162 4.872 27.355 0.979 1 T 8.605e+05 0.00e+00 a 0 0 0 0 0 163 5.063 27.244 0.982 1 T 1.482e+06 0.00e+00 a 0 0 0 0 0 164 2.365 36.923 3.313 1 T 1.762e+06 0.00e+00 a 0 0 0 0 0 165 8.845 36.887 3.312 1 T 6.720e+05 0.00e+00 a 0 0 0 0 0 166 2.058 35.013 2.169 1 T 1.825e+07 0.00e+00 a 0 0 0 0 0 167 2.166 35.013 2.060 1 T 1.787e+07 0.00e+00 a 0 0 0 0 0 168 7.878 35.021 2.063 1 T 8.640e+05 0.00e+00 a 0 0 0 0 0 169 8.448 64.551 3.762 1 T 2.662e+06 0.00e+00 a 0 0 0 0 0 170 8.481 31.680 1.924 1 T 3.902e+06 0.00e+00 a 0 0 0 0 0 171 3.894 21.560 0.902 1 T 5.898e+06 0.00e+00 a 0 0 0 0 0 172 3.618 21.564 0.902 1 T 6.652e+06 0.00e+00 a 0 0 0 0 0 173 3.764 21.553 0.902 1 T 4.199e+06 0.00e+00 a 0 0 0 0 0 174 7.894 21.516 0.902 1 T 3.226e+06 0.00e+00 a 0 0 0 0 0 175 8.473 21.562 0.900 1 T 6.909e+06 0.00e+00 a 0 0 0 0 0 176 4.239 21.563 0.901 1 T 2.283e+06 0.00e+00 a 0 0 0 0 0 177 2.309 21.551 0.901 1 T 5.320e+06 0.00e+00 a 0 0 0 0 0 178 1.921 21.612 0.902 1 T 1.209e+07 0.00e+00 a 0 0 0 0 0 179 3.764 22.216 0.865 1 T 4.929e+06 0.00e+00 a 0 0 0 0 0 180 3.620 22.187 0.866 1 T 2.816e+06 0.00e+00 a 0 0 0 0 0 181 2.628 22.217 0.866 1 T 4.720e+06 0.00e+00 a 0 0 0 0 0 182 1.920 22.219 0.866 1 T 1.216e+07 0.00e+00 a 0 0 0 0 0 183 2.932 22.210 0.866 1 T 2.647e+06 0.00e+00 a 0 0 0 0 0 184 8.480 22.196 0.865 1 T 1.136e+07 0.00e+00 a 0 0 0 0 0 185 7.893 22.209 0.863 1 T 1.335e+06 0.00e+00 a 0 0 0 0 0 186 3.936 48.312 4.082 1 T 2.365e+06 0.00e+00 a 0 0 0 0 0 187 8.658 48.328 4.077 1 T 9.045e+05 0.00e+00 a 0 0 0 0 0 188 8.658 48.316 3.925 1 T 1.281e+06 0.00e+00 a 0 0 0 0 0 189 4.075 48.330 3.928 1 T 2.623e+06 0.00e+00 a 0 0 0 0 0 190 4.372 26.989 0.884 1 T 1.133e+06 0.00e+00 a 0 0 0 0 0 191 4.378 23.847 0.958 1 T 4.324e+06 0.00e+00 a 0 0 0 0 0 192 -0.106 23.828 0.959 1 T 2.661e+06 0.00e+00 a 0 0 0 0 0 193 0.316 23.859 0.958 1 T 3.685e+06 0.00e+00 a 0 0 0 0 0 195 0.494 23.831 0.958 1 T 3.947e+06 0.00e+00 a 0 0 0 0 0 196 7.587 121.090 7.580 1 T 2.215e+06 0.00e+00 a 0 0 0 0 0 197 -0.012 27.055 -0.013 1 T 2.249e+06 0.00e+00 a 0 0 0 0 0 199 7.498 21.047 0.979 1 T 4.825e+06 0.00e+00 a 0 0 0 0 0 200 9.784 21.053 0.980 1 T 2.551e+06 0.00e+00 a 0 0 0 0 0 201 7.223 21.098 0.981 1 T 1.635e+06 0.00e+00 a 0 0 0 0 0 202 8.615 21.059 0.980 1 T 1.874e+06 0.00e+00 a 0 0 0 0 0 203 0.493 26.150 0.646 1 T 4.500e+06 0.00e+00 a 0 0 0 0 0 204 0.647 26.194 0.646 1 T 2.568e+07 0.00e+00 a 0 0 0 0 0 205 0.958 26.179 0.647 1 T 4.382e+06 0.00e+00 a 0 0 0 0 0 206 0.961 21.301 0.494 1 T 6.306e+06 0.00e+00 a 0 0 0 0 0 207 0.890 26.194 0.646 1 T 5.164e+06 0.00e+00 a 0 0 0 0 0 208 0.647 21.302 0.494 1 T 9.974e+06 0.00e+00 a 0 0 0 0 0 209 1.834 26.219 0.645 1 T 1.797e+06 0.00e+00 a 0 0 0 0 0 210 1.964 26.105 0.645 1 T 2.277e+06 0.00e+00 a 0 0 0 0 0 211 2.188 26.190 0.646 1 T 1.726e+06 0.00e+00 a 0 0 0 0 0 212 2.190 21.316 0.495 1 T 2.684e+06 0.00e+00 a 0 0 0 0 0 213 1.965 21.308 0.494 1 T 4.592e+06 0.00e+00 a 0 0 0 0 0 214 1.831 21.306 0.494 1 T 3.019e+06 0.00e+00 a 0 0 0 0 0 215 4.352 21.306 0.495 1 T 4.895e+06 0.00e+00 a 0 0 0 0 0 216 4.359 26.155 0.646 1 T 9.090e+05 0.00e+00 a 0 0 0 0 0 217 7.029 21.289 0.494 1 T 2.368e+06 0.00e+00 a 0 0 0 0 0 218 8.905 21.298 0.494 1 T 1.971e+06 0.00e+00 a 0 0 0 0 0 219 7.331 21.309 0.495 1 T 2.057e+06 0.00e+00 a 0 0 0 0 0 220 6.787 21.326 0.494 1 T 1.682e+06 0.00e+00 a 0 0 0 0 0 221 1.384 21.299 0.494 1 T 4.626e+06 0.00e+00 a 0 0 0 0 0 222 0.845 57.826 4.085 1 T 6.933e+06 0.00e+00 a 0 0 0 0 0 223 1.211 57.837 4.086 1 T 2.795e+06 0.00e+00 a 0 0 0 0 0 224 7.539 57.892 4.086 1 T 2.047e+06 0.00e+00 a 0 0 0 0 0 225 1.971 41.306 1.210 1 T 2.508e+06 0.00e+00 a 0 0 0 0 0 226 1.211 41.281 1.968 1 T 2.281e+06 0.00e+00 a 0 0 0 0 0 227 0.837 41.294 1.966 1 T 2.128e+06 0.00e+00 a 0 0 0 0 0 228 0.843 41.310 1.212 1 T 2.608e+06 0.00e+00 a 0 0 0 0 0 229 1.543 22.860 0.846 1 T 4.246e+06 0.00e+00 a 0 0 0 0 0 230 1.214 22.874 0.846 1 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2.609e+06 0.00e+00 a 0 0 0 0 0 808 7.330 53.534 4.381 1 T 1.781e+06 0.00e+00 a 0 0 0 0 0 809 7.895 53.503 4.382 1 T 8.940e+05 0.00e+00 a 0 0 0 0 0 810 1.187 53.472 4.380 1 T 1.036e+06 0.00e+00 a 0 0 0 0 0 811 0.881 53.450 4.387 1 T 9.429e+05 0.00e+00 a 0 0 0 0 0 813 3.950 25.772 1.740 1 T 1.478e+06 0.00e+00 a 0 0 0 0 0 814 3.948 25.756 1.494 1 T 2.318e+06 0.00e+00 a 0 0 0 0 0 815 3.005 25.774 1.742 1 T 1.865e+06 0.00e+00 a 0 0 0 0 0 816 3.007 25.752 1.491 1 T 2.036e+06 0.00e+00 a 0 0 0 0 0 817 1.746 25.731 1.490 1 T 1.463e+07 0.00e+00 a 0 0 0 0 0 818 1.968 25.765 1.489 1 T 3.697e+06 0.00e+00 a 0 0 0 0 0 819 1.486 25.713 1.739 1 T 1.024e+07 0.00e+00 a 0 0 0 0 0 820 1.975 25.758 1.741 1 T 3.628e+06 0.00e+00 a 0 0 0 0 0 821 7.496 25.797 1.745 1 T 1.223e+06 0.00e+00 a 0 0 0 0 0 822 7.505 25.767 1.488 1 T 9.836e+05 0.00e+00 a 0 0 0 0 0 824 1.809 23.844 0.960 1 T 1.877e+06 0.00e+00 a 0 0 0 0 0 825 1.968 23.825 0.959 1 T 2.659e+06 0.00e+00 a 0 0 0 0 0 826 2.195 23.798 0.958 1 T 1.167e+06 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1.167e+06 0.00e+00 a 0 0 0 0 0 904 8.896 23.184 0.140 1 T 5.951e+05 0.00e+00 a 0 0 0 0 0 905 2.783 23.236 0.141 1 T 7.872e+05 0.00e+00 a 0 0 0 0 0 906 0.865 23.144 0.138 1 T 7.001e+06 0.00e+00 a 0 0 0 0 0 908 4.174 24.321 0.364 1 T 1.189e+06 0.00e+00 a 0 0 0 0 0 909 4.174 24.480 0.321 1 T 8.499e+05 0.00e+00 a 0 0 0 0 0 910 7.189 24.253 0.362 1 T 7.361e+05 0.00e+00 a 0 0 0 0 0 911 7.204 24.383 0.327 1 T 6.338e+05 0.00e+00 a 0 0 0 0 0 912 0.330 21.308 0.494 1 T 2.146e+06 0.00e+00 a 0 0 0 0 0 913 3.524 21.275 0.493 1 T 1.046e+06 0.00e+00 a 0 0 0 0 0 914 1.959 18.833 1.381 1 T 3.018e+06 0.00e+00 a 0 0 0 0 0 915 1.809 18.804 1.381 1 T 2.427e+06 0.00e+00 a 0 0 0 0 0 916 0.493 18.806 1.382 1 T 1.888e+06 0.00e+00 a 0 0 0 0 0 917 0.879 18.830 1.380 1 T 4.706e+06 0.00e+00 a 0 0 0 0 0 920 2.309 45.885 4.238 1 T 6.237e+05 0.00e+00 a 0 0 0 0 0 921 8.913 23.883 0.959 1 T 1.017e+06 0.00e+00 a 0 0 0 0 0 922 1.397 57.825 4.357 1 T 1.770e+06 0.00e+00 a 0 0 0 0 0 923 1.391 58.034 4.379 1 T 1.973e+06 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0 0 0 945 4.353 21.089 0.981 1 T 1.341e+06 0.00e+00 a 0 0 0 0 0 946 6.689 21.091 0.973 1 T 1.064e+06 0.00e+00 a 0 0 0 0 0 947 7.536 54.634 4.179 1 T 7.756e+05 0.00e+00 a 0 0 0 0 0 948 8.902 54.580 4.171 1 T 7.191e+05 0.00e+00 a 0 0 0 0 0 949 1.984 54.629 4.187 1 T 1.222e+06 0.00e+00 a 0 0 0 0 0 950 7.518 18.845 1.381 1 T 1.390e+06 0.00e+00 a 0 0 0 0 0 951 0.184 10.047 0.611 1 T 1.226e+06 0.00e+00 a 0 0 0 0 0 952 0.778 10.072 0.615 1 T 4.672e+06 0.00e+00 a 0 0 0 0 0 953 1.127 10.057 0.618 1 T 2.320e+06 0.00e+00 a 0 0 0 0 0 954 1.010 17.237 0.781 1 T 9.033e+06 0.00e+00 a 0 0 0 0 0 955 1.126 17.241 0.781 1 T 6.261e+06 0.00e+00 a 0 0 0 0 0 956 1.343 17.239 0.782 1 T 4.422e+06 0.00e+00 a 0 0 0 0 0 957 1.430 17.230 0.782 1 T 3.199e+06 0.00e+00 a 0 0 0 0 0 958 1.339 10.082 0.616 1 T 3.652e+06 0.00e+00 a 0 0 0 0 0 959 1.701 17.229 0.780 1 T 3.843e+06 0.00e+00 a 0 0 0 0 0 960 2.064 17.239 0.781 1 T 6.701e+06 0.00e+00 a 0 0 0 0 0 961 0.620 17.243 0.781 1 T 7.722e+06 0.00e+00 a 0 0 0 0 0 962 0.322 17.250 0.782 1 T 1.025e+06 0.00e+00 a 0 0 0 0 0 963 0.187 17.289 0.779 1 T 1.280e+06 0.00e+00 a 0 0 0 0 0 964 2.768 17.238 0.787 1 T 1.010e+06 0.00e+00 a 0 0 0 0 0 965 3.278 10.058 0.614 1 T 1.274e+06 0.00e+00 a 0 0 0 0 0 966 4.007 17.238 0.780 1 T 3.470e+06 0.00e+00 a 0 0 0 0 0 967 4.010 10.111 0.613 1 T 1.366e+06 0.00e+00 a 0 0 0 0 0 968 1.008 10.069 0.616 1 T 1.764e+06 0.00e+00 a 0 0 0 0 0 969 1.407 56.534 4.308 1 T 3.844e+06 0.00e+00 a 0 0 0 0 0 970 1.759 56.538 4.308 1 T 8.882e+06 0.00e+00 a 0 0 0 0 0 971 1.837 56.568 4.307 1 T 1.131e+07 0.00e+00 a 0 0 0 0 0 972 8.313 56.503 4.303 1 T 1.518e+06 0.00e+00 a 0 0 0 0 0 973 4.313 30.582 1.763 1 T 2.113e+06 0.00e+00 a 0 0 0 0 0 974 4.296 19.347 1.394 1 T 7.694e+06 0.00e+00 a 0 0 0 0 0 975 8.297 19.404 1.393 1 T 1.364e+06 0.00e+00 a 0 0 0 0 0 976 8.045 45.379 3.985 1 T 2.676e+06 0.00e+00 a 0 0 0 0 0 977 1.394 56.101 4.411 1 T 2.961e+06 0.00e+00 a 0 0 0 0 0 980 1.439 56.149 4.411 1 T 2.919e+06 0.00e+00 a 0 0 0 0 0 981 1.673 56.117 4.408 1 T 2.708e+06 0.00e+00 a 0 0 0 0 0 982 1.663 41.977 2.945 1 T 1.273e+07 0.00e+00 a 0 0 0 0 0 983 4.412 33.377 1.815 1 T 2.064e+06 0.00e+00 a 0 0 0 0 0 984 4.408 33.381 1.731 1 T 1.910e+06 0.00e+00 a 0 0 0 0 0 985 8.047 33.378 1.812 1 T 1.218e+06 0.00e+00 a 0 0 0 0 0 986 8.043 33.367 1.735 1 T 1.407e+06 0.00e+00 a 0 0 0 0 0 987 8.658 33.390 1.815 1 T 1.052e+06 0.00e+00 a 0 0 0 0 0 988 8.649 33.357 1.737 1 T 1.018e+06 0.00e+00 a 0 0 0 0 0 991 2.941 33.339 1.737 1 T 7.752e+05 0.00e+00 a 0 0 0 0 0 992 2.946 33.447 1.820 1 T 8.020e+05 0.00e+00 a 0 0 0 0 0 993 1.415 33.253 1.822 1 T 4.784e+06 0.00e+00 a 0 0 0 0 0 994 1.398 33.447 1.820 1 T 4.714e+06 0.00e+00 a 0 0 0 0 0 995 1.396 33.447 1.737 1 T 4.916e+06 0.00e+00 a 0 0 0 0 0 996 1.444 33.447 1.818 1 T 4.073e+06 0.00e+00 a 0 0 0 0 0 997 1.448 33.447 1.737 1 T 4.190e+06 0.00e+00 a 0 0 0 0 0 998 3.416 68.701 3.064 1 T 9.113e+05 0.00e+00 a 0 0 0 0 0 999 3.933 20.366 0.499 1 T 1.736e+06 0.00e+00 a 0 0 0 0 0 1000 1.719 20.372 0.499 1 T 1.790e+06 0.00e+00 a 0 0 0 0 0 1001 1.921 20.391 0.499 1 T 1.622e+06 0.00e+00 a 0 0 0 0 0 1002 8.199 20.259 0.501 1 T 7.930e+05 0.00e+00 a 0 0 0 0 0 1003 1.471 20.284 0.501 1 T 9.768e+05 0.00e+00 a 0 0 0 0 0 1004 1.391 20.390 0.498 1 T 9.906e+05 0.00e+00 a 0 0 0 0 0 1005 1.584 20.332 0.499 1 T 6.277e+05 0.00e+00 a 0 0 0 0 0 1006 4.047 20.436 0.500 1 T 8.295e+05 0.00e+00 a 0 0 0 0 0 1007 1.123 50.595 5.290 1 T 8.616e+05 0.00e+00 a 0 0 0 0 0 1008 1.121 23.345 1.390 1 T 1.730e+06 0.00e+00 a 0 0 0 0 0 1009 1.676 23.308 1.390 1 T 3.012e+06 0.00e+00 a 0 0 0 0 0 1010 2.948 23.289 1.391 1 T 1.233e+06 0.00e+00 a 0 0 0 0 0 1011 4.906 23.336 1.390 1 T 1.348e+06 0.00e+00 a 0 0 0 0 0 1012 6.840 23.354 1.388 1 T 1.222e+06 0.00e+00 a 0 0 0 0 0 1014 3.560 23.388 1.390 1 T 1.744e+06 0.00e+00 a 0 0 0 0 0 1015 3.395 23.378 1.387 1 T 1.599e+06 0.00e+00 a 0 0 0 0 0 1016 3.355 23.322 1.391 1 T 1.417e+06 0.00e+00 a 0 0 0 0 0 1017 1.820 23.321 1.389 1 T 1.606e+06 0.00e+00 a 0 0 0 0 0 1018 2.011 23.390 1.388 1 T 2.513e+06 0.00e+00 a 0 0 0 0 0 1019 2.610 23.362 1.391 1 T 1.080e+06 0.00e+00 a 0 0 0 0 0 1020 2.340 59.317 5.090 1 T 7.809e+05 0.00e+00 a 0 0 0 0 0 1021 0.618 23.041 1.127 1 T 3.007e+06 0.00e+00 a 0 0 0 0 0 1022 0.779 23.022 1.128 1 T 5.060e+06 0.00e+00 a 0 0 0 0 0 1023 1.033 23.032 1.128 1 T 1.132e+07 0.00e+00 a 0 0 0 0 0 1024 1.711 23.041 1.127 1 T 1.836e+06 0.00e+00 a 0 0 0 0 0 1025 1.919 23.020 1.129 1 T 1.248e+06 0.00e+00 a 0 0 0 0 0 1026 2.754 23.100 1.129 1 T 9.979e+05 0.00e+00 a 0 0 0 0 0 1027 3.287 23.140 1.128 1 T 1.006e+06 0.00e+00 a 0 0 0 0 0 1028 8.750 23.047 1.128 1 T 7.850e+05 0.00e+00 a 0 0 0 0 0 1029 7.166 22.991 1.127 1 T 8.830e+05 0.00e+00 a 0 0 0 0 0 1030 1.772 18.359 1.118 1 T 2.615e+06 0.00e+00 a 0 0 0 0 0 1031 1.385 18.372 1.118 1 T 1.534e+06 0.00e+00 a 0 0 0 0 0 1032 1.921 18.358 1.118 1 T 1.076e+06 0.00e+00 a 0 0 0 0 0 1033 5.301 18.398 1.120 1 T 1.129e+06 0.00e+00 a 0 0 0 0 0 1034 8.331 18.277 1.119 1 T 7.565e+05 0.00e+00 a 0 0 0 0 0 1035 8.459 18.369 1.120 1 T 1.015e+06 0.00e+00 a 0 0 0 0 0 1036 5.094 35.705 2.334 1 T 8.656e+05 0.00e+00 a 0 0 0 0 0 1037 7.019 35.736 2.325 1 T 6.978e+05 0.00e+00 a 0 0 0 0 0 1038 0.062 22.155 0.913 1 T 1.013e+06 0.00e+00 a 0 0 0 0 0 1039 1.729 22.074 0.913 1 T 3.488e+06 0.00e+00 a 0 0 0 0 0 1040 1.922 22.123 0.912 1 T 8.015e+06 0.00e+00 a 0 0 0 0 0 1041 2.008 21.996 0.911 1 T 5.258e+06 0.00e+00 a 0 0 0 0 0 1042 2.582 22.095 0.908 1 T 2.760e+06 0.00e+00 a 0 0 0 0 0 1043 2.787 22.070 0.911 1 T 1.503e+06 0.00e+00 a 0 0 0 0 0 1044 3.616 22.123 0.909 1 T 2.545e+06 0.00e+00 a 0 0 0 0 0 1045 0.650 21.054 0.978 1 T 2.893e+06 0.00e+00 a 0 0 0 0 0 1046 5.603 21.198 0.992 1 T 1.870e+06 0.00e+00 a 0 0 0 0 0 1047 5.683 21.158 0.992 1 T 1.307e+06 0.00e+00 a 0 0 0 0 0 1048 7.008 21.217 0.990 1 T 2.638e+06 0.00e+00 a 0 0 0 0 0 1049 9.079 21.174 0.989 1 T 2.767e+06 0.00e+00 a 0 0 0 0 0 1050 9.701 54.456 5.691 1 T 8.656e+05 0.00e+00 a 0 0 0 0 0 1052 0.954 54.474 5.692 1 T 1.375e+06 0.00e+00 a 0 0 0 0 0 1053 2.750 54.485 5.689 1 T 7.507e+05 0.00e+00 a 0 0 0 0 0 1054 3.271 54.477 5.687 1 T 8.787e+05 0.00e+00 a 0 0 0 0 0 1055 4.022 54.527 5.691 1 T 7.298e+05 0.00e+00 a 0 0 0 0 0 1057 2.020 56.352 5.677 1 T 8.529e+05 0.00e+00 a 0 0 0 0 0 1059 0.936 56.363 5.671 1 T 8.892e+05 0.00e+00 a 0 0 0 0 0 1060 1.805 56.332 5.681 1 T 7.151e+05 0.00e+00 a 0 0 0 0 0 1061 1.885 56.328 5.671 1 T 6.940e+05 0.00e+00 a 0 0 0 0 0 1062 8.940 65.796 3.761 1 T 6.783e+05 0.00e+00 a 0 0 0 0 0 1063 8.947 65.802 3.620 1 T 7.603e+05 0.00e+00 a 0 0 0 0 0 1064 4.156 65.827 3.619 1 T 7.395e+05 0.00e+00 a 0 0 0 0 0 1065 4.149 65.831 3.763 1 T 9.456e+05 0.00e+00 a 0 0 0 0 0 1066 2.019 65.793 3.766 1 T 5.312e+05 0.00e+00 a 0 0 0 0 0 1067 2.021 65.757 3.599 1 T 6.070e+05 0.00e+00 a 0 0 0 0 0 1068 1.809 27.258 0.982 1 T 4.586e+06 0.00e+00 a 0 0 0 0 0 1069 1.907 27.282 0.981 1 T 3.749e+06 0.00e+00 a 0 0 0 0 0 1070 1.384 27.247 0.981 1 T 5.436e+06 0.00e+00 a 0 0 0 0 0 1071 6.786 27.250 0.980 1 T 8.604e+05 0.00e+00 a 0 0 0 0 0 1072 5.676 27.275 0.980 1 T 6.695e+05 0.00e+00 a 0 0 0 0 0 1073 3.615 27.230 0.983 1 T 1.113e+06 0.00e+00 a 0 0 0 0 0 1074 3.262 27.219 0.978 1 T 8.114e+05 0.00e+00 a 0 0 0 0 0 1075 -0.109 25.969 0.880 1 T 2.201e+06 0.00e+00 a 0 0 0 0 0 1076 0.319 25.932 0.880 1 T 1.673e+06 0.00e+00 a 0 0 0 0 0 1077 2.951 25.930 0.881 1 T 1.561e+06 0.00e+00 a 0 0 0 0 0 1078 3.121 25.895 0.877 1 T 1.272e+06 0.00e+00 a 0 0 0 0 0 1079 3.276 25.950 0.881 1 T 1.487e+06 0.00e+00 a 0 0 0 0 0 1080 3.938 25.894 0.880 1 T 1.695e+06 0.00e+00 a 0 0 0 0 0 1081 4.083 25.927 0.879 1 T 2.155e+06 0.00e+00 a 0 0 0 0 0 1082 7.015 25.956 0.880 1 T 3.994e+06 0.00e+00 a 0 0 0 0 0 1083 7.206 25.948 0.882 1 T 2.731e+06 0.00e+00 a 0 0 0 0 0 1084 8.521 25.952 0.881 1 T 1.599e+06 0.00e+00 a 0 0 0 0 0 1085 8.654 25.920 0.880 1 T 1.229e+06 0.00e+00 a 0 0 0 0 0 1086 9.049 25.940 0.879 1 T 1.478e+06 0.00e+00 a 0 0 0 0 0 1087 8.943 25.944 0.881 1 T 2.635e+06 0.00e+00 a 0 0 0 0 0 1088 7.891 25.917 0.884 1 T 1.129e+06 0.00e+00 a 0 0 0 0 0 1089 5.163 57.417 4.367 1 T 1.435e+06 0.00e+00 a 0 0 0 0 0 1090 8.515 57.396 4.375 1 T 1.483e+06 0.00e+00 a 0 0 0 0 0 1091 8.854 57.390 4.369 1 T 3.829e+06 0.00e+00 a 0 0 0 0 0 1092 2.020 57.378 4.369 1 T 3.171e+06 0.00e+00 a 0 0 0 0 0 1093 1.882 34.994 2.171 1 T 4.842e+06 0.00e+00 a 0 0 0 0 0 1094 1.900 35.010 2.058 1 T 5.189e+06 0.00e+00 a 0 0 0 0 0 1095 0.869 39.983 2.925 1 T 8.170e+05 0.00e+00 a 0 0 0 0 0 1097 8.481 33.299 1.967 1 T 1.038e+06 0.00e+00 a 0 0 0 0 0 1098 8.484 33.390 1.891 1 T 9.998e+05 0.00e+00 a 0 0 0 0 0 1099 2.171 33.338 1.883 1 T 2.629e+06 0.00e+00 a 0 0 0 0 0 1100 2.166 33.345 1.970 1 T 2.579e+06 0.00e+00 a 0 0 0 0 0 1101 7.878 35.027 2.169 1 T 7.454e+05 0.00e+00 a 0 0 0 0 0 1102 1.882 33.343 1.968 1 T 1.126e+07 0.00e+00 a 0 0 0 0 0 1104 1.620 21.572 0.901 1 T 3.691e+06 0.00e+00 a 0 0 0 0 0 1105 3.274 21.514 0.900 1 T 2.904e+06 0.00e+00 a 0 0 0 0 0 1106 3.951 45.939 4.230 1 T 1.074e+06 0.00e+00 a 0 0 0 0 0 1107 7.352 25.362 1.042 1 T 8.152e+05 0.00e+00 a 0 0 0 0 0 1108 8.909 21.082 0.980 1 T 1.095e+06 0.00e+00 a 0 0 0 0 0 1109 6.863 21.120 0.983 1 T 6.545e+05 0.00e+00 a 0 0 0 0 0 1111 0.507 21.085 0.973 1 T 1.254e+06 0.00e+00 a 0 0 0 0 0 1112 7.223 60.332 3.947 1 T 1.457e+06 0.00e+00 a 0 0 0 0 0 1113 4.165 60.277 3.950 1 T 1.192e+06 0.00e+00 a 0 0 0 0 0 1114 0.634 18.862 1.380 1 T 1.516e+06 0.00e+00 a 0 0 0 0 0 1115 0.693 18.841 1.379 1 T 1.375e+06 0.00e+00 a 0 0 0 0 0 1116 0.496 57.322 4.349 1 T 2.801e+06 0.00e+00 a 0 0 0 0 0 1117 1.358 26.247 0.649 1 T 1.973e+06 0.00e+00 a 0 0 0 0 0 1118 1.476 26.247 0.654 1 T 1.486e+06 0.00e+00 a 0 0 0 0 0 1119 3.518 26.304 0.647 1 T 9.803e+05 0.00e+00 a 0 0 0 0 0 1120 6.866 21.309 0.494 1 T 9.449e+05 0.00e+00 a 0 0 0 0 0 1121 7.229 21.342 0.494 1 T 9.926e+05 0.00e+00 a 0 0 0 0 0 1122 7.507 21.307 0.497 1 T 6.779e+05 0.00e+00 a 0 0 0 0 0 1123 7.488 59.743 4.164 1 T 1.308e+06 0.00e+00 a 0 0 0 0 0 1124 8.615 59.697 4.156 1 T 2.086e+06 0.00e+00 a 0 0 0 0 0 1126 3.236 59.713 4.160 1 T 9.425e+05 0.00e+00 a 0 0 0 0 0 1127 2.543 59.729 4.154 1 T 1.447e+06 0.00e+00 a 0 0 0 0 0 1128 2.312 59.690 4.153 1 T 2.049e+06 0.00e+00 a 0 0 0 0 0 1129 1.816 59.700 4.159 1 T 2.381e+06 0.00e+00 a 0 0 0 0 0 1130 2.017 59.700 4.160 1 T 4.679e+06 0.00e+00 a 0 0 0 0 0 1131 1.031 59.672 4.157 1 T 2.931e+06 0.00e+00 a 0 0 0 0 0 1132 0.994 59.710 4.161 1 T 2.522e+06 0.00e+00 a 0 0 0 0 0 1133 7.544 41.353 1.968 1 T 9.760e+05 0.00e+00 a 0 0 0 0 0 1134 0.140 41.319 1.199 1 T 1.235e+06 0.00e+00 a 0 0 0 0 0 1135 4.076 41.282 1.202 1 T 1.092e+06 0.00e+00 a 0 0 0 0 0 1136 7.192 22.864 0.845 1 T 1.317e+06 0.00e+00 a 0 0 0 0 0 1137 8.888 22.887 0.849 1 T 8.257e+05 0.00e+00 a 0 0 0 0 0 1138 4.368 22.864 0.847 1 T 1.523e+06 0.00e+00 a 0 0 0 0 0 1139 4.370 25.177 0.828 1 T 1.299e+06 0.00e+00 a 0 0 0 0 0 1140 3.674 22.857 0.844 1 T 1.459e+06 0.00e+00 a 0 0 0 0 0 1142 1.357 25.150 0.826 1 T 3.857e+06 0.00e+00 a 0 0 0 0 0 1143 1.354 22.857 0.845 1 T 1.781e+06 0.00e+00 a 0 0 0 0 0 1144 2.349 25.151 0.827 1 T 2.719e+06 0.00e+00 a 0 0 0 0 0 1145 2.230 25.122 0.827 1 T 1.942e+06 0.00e+00 a 0 0 0 0 0 1146 7.712 25.175 0.828 1 T 8.857e+05 0.00e+00 a 0 0 0 0 0 1147 7.717 22.826 0.849 1 T 6.486e+05 0.00e+00 a 0 0 0 0 0 1148 2.543 59.522 3.891 1 T 2.505e+06 0.00e+00 a 0 0 0 0 0 1149 0.897 33.379 2.313 1 T 2.695e+06 0.00e+00 a 0 0 0 0 0 1150 7.483 33.353 2.309 1 T 1.498e+06 0.00e+00 a 0 0 0 0 0 1151 7.572 33.367 2.318 1 T 1.746e+06 0.00e+00 a 0 0 0 0 0 1152 8.387 33.348 2.309 1 T 1.193e+06 0.00e+00 a 0 0 0 0 0 1153 4.002 33.335 2.309 1 T 1.285e+06 0.00e+00 a 0 0 0 0 0 1154 1.649 24.290 1.191 1 T 1.635e+06 0.00e+00 a 0 0 0 0 0 1155 2.083 24.289 1.182 1 T 1.197e+06 0.00e+00 a 0 0 0 0 0 1156 2.777 24.383 1.195 1 T 8.737e+05 0.00e+00 a 0 0 0 0 0 1157 3.278 26.255 2.001 1 T 7.449e+05 0.00e+00 a 0 0 0 0 0 1158 3.277 26.153 2.173 1 T 7.068e+05 0.00e+00 a 0 0 0 0 0 1159 0.136 21.405 0.874 1 T 2.643e+06 0.00e+00 a 0 0 0 0 0 1160 0.138 22.505 0.976 1 T 1.413e+06 0.00e+00 a 0 0 0 0 0 1161 1.652 21.444 0.870 1 T 3.728e+06 0.00e+00 a 0 0 0 0 0 1162 2.607 21.435 0.875 1 T 2.192e+06 0.00e+00 a 0 0 0 0 0 1163 4.030 21.396 0.874 1 T 6.578e+06 0.00e+00 a 0 0 0 0 0 1164 7.331 21.346 0.876 1 T 2.569e+06 0.00e+00 a 0 0 0 0 0 1165 7.027 22.498 0.976 1 T 3.666e+06 0.00e+00 a 0 0 0 0 0 1168 9.793 18.910 2.189 1 T 6.925e+05 0.00e+00 a 0 0 0 0 0 1169 8.886 18.965 2.187 1 T 7.593e+05 0.00e+00 a 0 0 0 0 0 1170 7.413 18.957 2.189 1 T 1.224e+06 0.00e+00 a 0 0 0 0 0 1171 7.506 18.924 2.190 1 T 9.325e+05 0.00e+00 a 0 0 0 0 0 1172 8.318 18.946 2.189 1 T 1.150e+06 0.00e+00 a 0 0 0 0 0 1173 9.049 18.955 2.190 1 T 6.975e+05 0.00e+00 a 0 0 0 0 0 1174 -0.100 18.978 2.190 1 T 6.501e+05 0.00e+00 a 0 0 0 0 0 1175 0.324 18.892 2.186 1 T 5.101e+05 0.00e+00 a 0 0 0 0 0 1176 8.619 18.926 2.188 1 T 5.204e+05 0.00e+00 a 0 0 0 0 0 1177 3.115 18.922 2.188 1 T 1.398e+06 0.00e+00 a 0 0 0 0 0 1178 2.961 18.983 2.186 1 T 9.396e+05 0.00e+00 a 0 0 0 0 0 1179 3.281 18.989 2.188 1 T 6.276e+05 0.00e+00 a 0 0 0 0 0 1180 7.500 61.414 4.265 1 T 1.209e+06 0.00e+00 a 0 0 0 0 0 1181 7.500 33.165 2.052 1 T 1.166e+06 0.00e+00 a 0 0 0 0 0 1182 4.024 33.200 2.052 1 T 1.023e+06 0.00e+00 a 0 0 0 0 0 1183 8.488 33.059 2.058 1 T 1.436e+06 0.00e+00 a 0 0 0 0 0 1184 1.785 21.915 0.753 1 T 5.583e+06 0.00e+00 a 0 0 0 0 0 1185 2.619 21.941 0.751 1 T 1.490e+06 0.00e+00 a 0 0 0 0 0 1186 2.921 21.910 0.752 1 T 1.386e+06 0.00e+00 a 0 0 0 0 0 1187 2.501 21.955 0.756 1 T 9.418e+05 0.00e+00 a 0 0 0 0 0 1188 1.661 19.732 0.609 1 T 1.210e+06 0.00e+00 a 0 0 0 0 0 1189 8.689 19.717 0.614 1 T 1.033e+06 0.00e+00 a 0 0 0 0 0 1190 8.224 19.728 0.610 1 T 9.983e+05 0.00e+00 a 0 0 0 0 0 1191 2.878 19.764 0.611 1 T 1.510e+06 0.00e+00 a 0 0 0 0 0 1192 8.129 57.023 5.034 1 T 9.445e+05 0.00e+00 a 0 0 0 0 0 1196 2.546 139.698 8.264 1 T 6.310e+05 0.00e+00 a 0 0 0 0 0 1197 5.034 15.122 0.691 1 T 6.592e+05 0.00e+00 a 0 0 0 0 0 1198 7.409 15.109 0.690 1 T 1.161e+06 0.00e+00 a 0 0 0 0 0 1199 1.409 15.457 0.743 1 T 1.109e+06 0.00e+00 a 0 0 0 0 0 1200 8.242 36.804 2.550 1 T 8.932e+05 0.00e+00 a 0 0 0 0 0 1202 8.253 34.330 2.483 1 T 7.498e+05 0.00e+00 a 0 0 0 0 0 1203 8.250 36.983 2.545 1 T 8.346e+05 0.00e+00 a 0 0 0 0 0 1204 -0.105 55.802 5.571 1 T 8.764e+05 0.00e+00 a 0 0 0 0 0 1205 3.824 55.881 5.559 1 T 6.176e+05 0.00e+00 a 0 0 0 0 0 1206 1.760 58.041 4.196 1 T 3.833e+06 0.00e+00 a 0 0 0 0 0 1207 0.962 32.528 1.771 1 T 3.126e+06 0.00e+00 a 0 0 0 0 0 1208 1.390 32.598 1.753 1 T 3.838e+06 0.00e+00 a 0 0 0 0 0 1209 8.675 32.435 1.755 1 T 1.430e+06 0.00e+00 a 0 0 0 0 0 1210 4.198 32.417 1.764 1 T 1.969e+06 0.00e+00 a 0 0 0 0 0 1211 2.913 32.495 1.754 1 T 8.492e+05 0.00e+00 a 0 0 0 0 0 1213 1.383 41.906 2.916 1 T 4.032e+06 0.00e+00 a 0 0 0 0 0 1214 1.753 41.938 2.916 1 T 2.777e+06 0.00e+00 a 0 0 0 0 0 1215 4.526 55.466 5.160 1 T 6.505e+05 0.00e+00 a 0 0 0 0 0 1216 2.363 55.369 5.161 1 T 5.188e+05 0.00e+00 a 0 0 0 0 0 1217 0.983 60.419 4.521 1 T 1.014e+06 0.00e+00 a 0 0 0 0 0 1219 7.317 20.751 0.853 1 T 1.179e+06 0.00e+00 a 0 0 0 0 0 1220 7.405 21.063 0.887 1 T 1.313e+06 0.00e+00 a 0 0 0 0 0 1221 7.329 20.942 0.885 1 T 2.411e+06 0.00e+00 a 0 0 0 0 0 1222 7.897 20.822 0.859 1 T 1.836e+06 0.00e+00 a 0 0 0 0 0 1223 8.657 20.957 0.891 1 T 1.501e+06 0.00e+00 a 0 0 0 0 0 1224 8.437 20.935 0.892 1 T 4.422e+06 0.00e+00 a 0 0 0 0 0 1225 7.903 20.935 0.893 1 T 2.735e+06 0.00e+00 a 0 0 0 0 0 1226 8.859 20.935 0.891 1 T 1.577e+06 0.00e+00 a 0 0 0 0 0 1227 9.067 20.935 0.891 1 T 1.418e+06 0.00e+00 a 0 0 0 0 0 1228 9.060 20.794 0.856 1 T 1.090e+06 0.00e+00 a 0 0 0 0 0 1229 2.360 20.767 0.857 1 T 1.698e+06 0.00e+00 a 0 0 0 0 0 1230 1.828 20.760 0.856 1 T 1.073e+07 0.00e+00 a 0 0 0 0 0 1231 1.831 20.921 0.891 1 T 1.107e+07 0.00e+00 a 0 0 0 0 0 1232 3.282 20.776 0.856 1 T 2.967e+06 0.00e+00 a 0 0 0 0 0 1233 3.612 20.777 0.855 1 T 1.990e+06 0.00e+00 a 0 0 0 0 0 1234 3.823 20.740 0.856 1 T 1.747e+06 0.00e+00 a 0 0 0 0 0 1235 4.201 20.778 0.856 1 T 2.055e+06 0.00e+00 a 0 0 0 0 0 1236 4.207 20.935 0.893 1 T 2.294e+06 0.00e+00 a 0 0 0 0 0 1237 5.161 20.717 0.856 1 T 9.811e+05 0.00e+00 a 0 0 0 0 0 1238 5.056 20.776 0.856 1 T 8.902e+05 0.00e+00 a 0 0 0 0 0 1239 4.746 35.483 1.837 1 T 1.043e+06 0.00e+00 a 0 0 0 0 0 1240 4.220 35.509 1.832 1 T 6.325e+05 0.00e+00 a 0 0 0 0 0 1242 -0.106 35.439 1.835 1 T 4.762e+05 0.00e+00 a 0 0 0 0 0 1244 5.691 55.175 4.934 1 T 1.471e+06 0.00e+00 a 0 0 0 0 0 1245 2.016 55.278 4.940 1 T 1.010e+06 0.00e+00 a 0 0 0 0 0 1246 9.063 55.253 4.934 1 T 1.884e+06 0.00e+00 a 0 0 0 0 0 1247 2.258 37.478 2.021 1 T 1.943e+06 0.00e+00 a 0 0 0 0 0 1248 5.575 57.446 4.440 1 T 9.629e+05 0.00e+00 a 0 0 0 0 0 1249 0.315 57.497 4.441 1 T 1.286e+06 0.00e+00 a 0 0 0 0 0 1250 -0.110 57.487 4.436 1 T 1.247e+06 0.00e+00 a 0 0 0 0 0 1251 1.384 9.286 -0.103 1 T 8.314e+05 0.00e+00 a 0 0 0 0 0 1252 1.462 9.279 -0.106 1 T 7.384e+05 0.00e+00 a 0 0 0 0 0 1253 8.655 9.275 -0.103 1 T 7.449e+05 0.00e+00 a 0 0 0 0 0 1254 5.623 60.420 4.612 1 T 6.318e+05 0.00e+00 a 0 0 0 0 0 1257 6.871 35.861 1.778 1 T 7.702e+05 0.00e+00 a 0 0 0 0 0 1258 1.385 22.189 0.774 1 T 1.252e+06 0.00e+00 a 0 0 0 0 0 1259 1.386 23.156 0.721 1 T 9.081e+05 0.00e+00 a 0 0 0 0 0 1260 1.218 23.156 0.717 1 T 1.655e+06 0.00e+00 a 0 0 0 0 0 1261 5.625 23.187 0.717 1 T 8.992e+05 0.00e+00 a 0 0 0 0 0 1262 5.012 23.116 0.719 1 T 9.487e+05 0.00e+00 a 0 0 0 0 0 1263 5.318 22.153 0.772 1 T 8.312e+05 0.00e+00 a 0 0 0 0 0 1264 8.230 22.208 0.778 1 T 1.404e+06 0.00e+00 a 0 0 0 0 0 1265 8.676 23.089 0.718 1 T 8.616e+05 0.00e+00 a 0 0 0 0 0 1266 8.834 23.102 0.718 1 T 1.010e+06 0.00e+00 a 0 0 0 0 0 1267 8.674 57.901 4.948 1 T 9.030e+05 0.00e+00 a 0 0 0 0 0 1268 4.296 57.952 4.942 1 T 1.649e+06 0.00e+00 a 0 0 0 0 0 1269 3.025 57.860 4.947 1 T 9.433e+05 0.00e+00 a 0 0 0 0 0 1270 0.622 57.999 4.946 1 T 1.279e+06 0.00e+00 a 0 0 0 0 0 1272 3.022 58.039 4.950 1 T 9.433e+05 0.00e+00 a 0 0 0 0 0 1273 0.745 58.039 4.945 1 T 9.811e+05 0.00e+00 a 0 0 0 0 0 1274 1.933 31.915 2.609 1 T 9.854e+05 0.00e+00 a 0 0 0 0 0 1275 1.930 31.905 3.012 1 T 6.671e+05 0.00e+00 a 0 0 0 0 0 1276 0.493 31.981 3.009 1 T 6.019e+05 0.00e+00 a 0 0 0 0 0 1277 4.761 31.905 2.619 1 T 5.167e+05 0.00e+00 a 0 0 0 0 0 1278 8.507 31.243 1.774 1 T 1.343e+06 0.00e+00 a 0 0 0 0 0 1279 8.504 36.367 2.135 1 T 8.026e+05 0.00e+00 a 0 0 0 0 0 1280 8.505 36.350 2.084 1 T 1.021e+06 0.00e+00 a 0 0 0 0 0 1281 7.955 36.378 2.088 1 T 6.962e+05 0.00e+00 a 0 0 0 0 0 1282 0.752 36.351 2.086 1 T 2.147e+06 0.00e+00 a 0 0 0 0 0 1283 0.753 36.360 2.130 1 T 1.572e+06 0.00e+00 a 0 0 0 0 0 1284 0.615 36.393 2.138 1 T 1.490e+06 0.00e+00 a 0 0 0 0 0 1285 0.613 36.371 2.083 1 T 2.108e+06 0.00e+00 a 0 0 0 0 0 1286 4.907 30.383 3.218 1 T 1.490e+06 0.00e+00 a 0 0 0 0 0 1287 3.020 59.865 3.932 1 T 2.145e+06 0.00e+00 a 0 0 0 0 0 1288 0.503 59.878 3.933 1 T 1.846e+06 0.00e+00 a 0 0 0 0 0 1289 2.998 66.799 3.972 1 T 1.844e+06 0.00e+00 a 0 0 0 0 0 1290 2.324 22.108 1.236 1 T 9.390e+05 0.00e+00 a 0 0 0 0 0 1291 7.991 22.031 1.237 1 T 1.281e+06 0.00e+00 a 0 0 0 0 0 1292 1.850 60.424 4.005 1 T 1.895e+06 0.00e+00 a 0 0 0 0 0 1293 0.888 37.396 2.328 1 T 9.142e+05 0.00e+00 a 0 0 0 0 0 1296 0.882 37.407 2.606 1 T 8.346e+05 0.00e+00 a 0 0 0 0 0 1297 4.007 28.610 1.977 1 T 1.182e+06 0.00e+00 a 0 0 0 0 0 1298 4.011 28.582 2.159 1 T 1.210e+06 0.00e+00 a 0 0 0 0 0 1299 -0.016 61.718 4.051 1 T 1.024e+06 0.00e+00 a 0 0 0 0 0 1300 0.188 56.520 4.221 1 T 8.324e+05 0.00e+00 a 0 0 0 0 0 1301 1.920 56.500 4.226 1 T 3.150e+06 0.00e+00 a 0 0 0 0 0 1302 8.184 56.535 4.224 1 T 2.157e+06 0.00e+00 a 0 0 0 0 0 1303 8.253 56.462 4.225 1 T 2.628e+06 0.00e+00 a 0 0 0 0 0 1304 7.989 56.480 4.224 1 T 1.582e+06 0.00e+00 a 0 0 0 0 0 1305 3.969 37.998 2.825 1 T 1.170e+06 0.00e+00 a 0 0 0 0 0 1306 7.389 59.360 3.925 1 T 1.530e+06 0.00e+00 a 0 0 0 0 0 1307 1.845 36.406 2.554 1 T 2.628e+06 0.00e+00 a 0 0 0 0 0 1308 1.232 36.400 2.551 1 T 1.052e+06 0.00e+00 a 0 0 0 0 0 1309 2.181 36.380 2.554 1 T 1.259e+07 0.00e+00 a 0 0 0 0 0 1310 3.931 36.378 2.556 1 T 2.336e+06 0.00e+00 a 0 0 0 0 0 1311 7.986 36.387 2.556 1 T 2.906e+06 0.00e+00 a 0 0 0 0 0 1312 0.880 36.468 2.560 1 T 6.577e+05 0.00e+00 a 0 0 0 0 0 1313 0.132 41.134 1.949 1 T 9.062e+05 0.00e+00 a 0 0 0 0 0 1314 0.960 23.153 0.137 1 T 2.071e+06 0.00e+00 a 0 0 0 0 0 1315 2.065 23.163 0.138 1 T 2.340e+06 0.00e+00 a 0 0 0 0 0 1316 3.290 23.184 0.136 1 T 1.054e+06 0.00e+00 a 0 0 0 0 0 1317 8.472 25.133 -0.014 1 T 6.495e+05 0.00e+00 a 0 0 0 0 0 1318 1.634 25.079 -0.012 1 T 8.034e+05 0.00e+00 a 0 0 0 0 0 1319 4.377 23.163 0.136 1 T 6.010e+05 0.00e+00 a 0 0 0 0 0 1321 8.174 62.372 3.297 1 T 1.042e+06 0.00e+00 a 0 0 0 0 0 1322 8.904 62.381 3.304 1 T 8.111e+05 0.00e+00 a 0 0 0 0 0 1323 0.916 62.428 3.303 1 T 9.740e+05 0.00e+00 a 0 0 0 0 0 1324 0.700 34.748 1.921 1 T 3.002e+06 0.00e+00 a 0 0 0 0 0 1325 0.925 34.616 1.927 1 T 2.023e+06 0.00e+00 a 0 0 0 0 0 1326 0.185 34.735 1.921 1 T 9.623e+05 0.00e+00 a 0 0 0 0 0 1327 8.179 34.778 1.921 1 T 1.263e+06 0.00e+00 a 0 0 0 0 0 1328 7.988 9.246 0.187 1 T 6.828e+05 0.00e+00 a 0 0 0 0 0 1329 -0.008 17.761 0.695 1 T 5.596e+05 0.00e+00 a 0 0 0 0 0 1330 2.084 17.769 0.692 1 T 1.602e+06 0.00e+00 a 0 0 0 0 0 1331 7.019 17.723 0.693 1 T 7.627e+05 0.00e+00 a 0 0 0 0 0 1332 7.184 17.795 0.690 1 T 9.872e+05 0.00e+00 a 0 0 0 0 0 1333 7.982 17.826 0.691 1 T 5.488e+05 0.00e+00 a 0 0 0 0 0 1334 8.903 17.710 0.693 1 T 4.746e+05 0.00e+00 a 0 0 0 0 0 1335 8.143 58.522 3.834 1 T 1.241e+06 0.00e+00 a 0 0 0 0 0 1336 2.814 58.445 3.832 1 T 1.105e+06 0.00e+00 a 0 0 0 0 0 1337 1.599 58.494 3.829 1 T 1.135e+06 0.00e+00 a 0 0 0 0 0 1338 0.690 58.488 3.828 1 T 1.239e+06 0.00e+00 a 0 0 0 0 0 1340 1.792 58.536 3.829 1 T 1.241e+06 0.00e+00 a 0 0 0 0 0 1341 2.113 33.391 2.498 1 T 8.271e+06 0.00e+00 a 0 0 0 0 0 1342 2.111 33.387 2.440 1 T 9.612e+06 0.00e+00 a 0 0 0 0 0 1343 0.888 33.377 2.497 1 T 8.597e+05 0.00e+00 a 0 0 0 0 0 1344 3.830 33.367 2.495 1 T 2.182e+06 0.00e+00 a 0 0 0 0 0 1345 3.828 33.395 2.438 1 T 2.987e+06 0.00e+00 a 0 0 0 0 0 1346 3.925 33.408 2.494 1 T 1.264e+06 0.00e+00 a 0 0 0 0 0 1347 3.925 33.381 2.439 1 T 1.726e+06 0.00e+00 a 0 0 0 0 0 1348 7.383 33.393 2.497 1 T 3.043e+06 0.00e+00 a 0 0 0 0 0 1349 7.382 33.384 2.439 1 T 4.635e+06 0.00e+00 a 0 0 0 0 0 1350 7.184 27.914 2.121 1 T 1.170e+06 0.00e+00 a 0 0 0 0 0 1351 7.190 27.929 2.093 1 T 1.029e+06 0.00e+00 a 0 0 0 0 0 1352 0.137 25.754 0.888 1 T 1.402e+06 0.00e+00 a 0 0 0 0 0 1353 8.900 22.829 0.886 1 T 1.097e+06 0.00e+00 a 0 0 0 0 0 1354 0.948 57.548 3.672 1 T 1.124e+06 0.00e+00 a 0 0 0 0 0 1355 1.940 57.561 3.671 1 T 1.035e+06 0.00e+00 a 0 0 0 0 0 1356 2.207 24.343 0.358 1 T 5.017e+05 0.00e+00 a 0 0 0 0 0 1357 2.347 24.336 0.363 1 T 6.394e+05 0.00e+00 a 0 0 0 0 0 1358 7.617 39.357 3.374 1 T 5.507e+05 0.00e+00 a 0 0 0 0 0 1359 0.834 33.585 2.371 1 T 2.130e+06 0.00e+00 a 0 0 0 0 0 1360 0.952 33.578 2.368 1 T 1.347e+06 0.00e+00 a 0 0 0 0 0 1361 1.949 33.586 2.365 1 T 3.415e+06 0.00e+00 a 0 0 0 0 0 1362 7.620 33.614 2.367 1 T 1.515e+06 0.00e+00 a 0 0 0 0 0 1363 7.714 33.585 2.364 1 T 1.259e+06 0.00e+00 a 0 0 0 0 0 1364 4.675 33.614 2.368 1 T 1.842e+06 0.00e+00 a 0 0 0 0 0 1365 9.194 61.997 4.549 1 T 1.319e+06 0.00e+00 a 0 0 0 0 0 1366 0.967 21.407 1.133 1 T 5.236e+06 0.00e+00 a 0 0 0 0 0 1367 0.615 21.441 1.131 1 T 6.951e+05 0.00e+00 a 0 0 0 0 0 1368 0.795 21.462 1.132 1 T 1.178e+06 0.00e+00 a 0 0 0 0 0 1369 2.076 21.530 1.134 1 T 8.010e+05 0.00e+00 a 0 0 0 0 0 1370 3.766 21.409 1.136 1 T 1.405e+06 0.00e+00 a 0 0 0 0 0 1371 3.600 21.389 1.134 1 T 7.800e+05 0.00e+00 a 0 0 0 0 0 1372 3.163 21.420 1.131 1 T 6.761e+05 0.00e+00 a 0 0 0 0 0 1373 4.152 21.455 1.134 1 T 6.120e+06 0.00e+00 a 0 0 0 0 0 1374 4.558 21.464 1.134 1 T 4.266e+06 0.00e+00 a 0 0 0 0 0 1375 1.135 61.998 4.559 1 T 1.773e+06 0.00e+00 a 0 0 0 0 0 1376 1.901 54.048 5.014 1 T 1.128e+06 0.00e+00 a 0 0 0 0 0 1377 1.011 42.749 1.892 1 T 1.717e+06 0.00e+00 a 0 0 0 0 0 1378 1.710 42.735 1.886 1 T 2.942e+06 0.00e+00 a 0 0 0 0 0 1379 1.882 42.670 1.713 1 T 2.717e+06 0.00e+00 a 0 0 0 0 0 1380 1.006 42.719 1.709 1 T 2.207e+06 0.00e+00 a 0 0 0 0 0 1381 0.770 25.581 1.000 1 T 5.996e+06 0.00e+00 a 0 0 0 0 0 1382 7.015 25.504 1.001 1 T 1.206e+06 0.00e+00 a 0 0 0 0 0 1383 7.176 25.573 1.001 1 T 1.352e+06 0.00e+00 a 0 0 0 0 0 1384 8.596 25.575 0.999 1 T 1.405e+06 0.00e+00 a 0 0 0 0 0 1385 9.022 25.589 0.999 1 T 1.142e+06 0.00e+00 a 0 0 0 0 0 1386 9.003 39.084 2.604 1 T 4.327e+05 0.00e+00 a 0 0 0 0 0 1387 3.561 39.084 2.602 1 T 4.104e+05 0.00e+00 a 0 0 0 0 0 1388 6.757 39.084 2.756 1 T 3.872e+05 0.00e+00 a 0 0 0 0 0 1389 6.770 39.084 2.592 1 T 3.847e+05 0.00e+00 a 0 0 0 0 0 1390 4.596 17.261 0.783 1 T 1.189e+06 0.00e+00 a 0 0 0 0 0 1391 5.695 17.216 0.780 1 T 1.122e+06 0.00e+00 a 0 0 0 0 0 1392 7.012 17.237 0.780 1 T 7.960e+05 0.00e+00 a 0 0 0 0 0 1393 7.706 17.222 0.782 1 T 1.452e+06 0.00e+00 a 0 0 0 0 0 1394 8.328 17.215 0.783 1 T 8.581e+05 0.00e+00 a 0 0 0 0 0 1395 8.595 17.215 0.779 1 T 5.726e+05 0.00e+00 a 0 0 0 0 0 1397 2.787 10.089 0.612 1 T 8.349e+05 0.00e+00 a 0 0 0 0 0 1398 7.010 10.095 0.617 1 T 6.588e+05 0.00e+00 a 0 0 0 0 0 1399 4.126 10.072 0.615 1 T 9.931e+05 0.00e+00 a 0 0 0 0 0 1400 4.122 17.208 0.779 1 T 9.722e+05 0.00e+00 a 0 0 0 0 0 1401 8.590 61.160 4.604 1 T 2.907e+06 0.00e+00 a 0 0 0 0 0 1402 4.268 61.148 4.606 1 T 1.771e+06 0.00e+00 a 0 0 0 0 0 1403 1.708 61.212 4.609 1 T 1.171e+06 0.00e+00 a 0 0 0 0 0 1404 1.042 61.172 4.604 1 T 2.082e+06 0.00e+00 a 0 0 0 0 0 1405 0.774 61.107 4.609 1 T 7.222e+05 0.00e+00 a 0 0 0 0 0 1406 1.378 20.396 1.043 1 T 8.347e+05 0.00e+00 a 0 0 0 0 0 1408 0.711 42.345 1.708 1 T 3.489e+06 0.00e+00 a 0 0 0 0 0 1409 0.326 25.675 0.992 1 T 1.255e+06 0.00e+00 a 0 0 0 0 0 1410 8.520 32.469 1.908 1 T 3.351e+06 0.00e+00 a 0 0 0 0 0 ; loop_ _Spectral_dim.ID _Spectral_dim.Axis_code _Spectral_dim.Spectrometer_frequency _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Under_sampling_type _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Value_first_point _Spectral_dim.Absolute_peak_positions _Spectral_dim.Acquisition _Spectral_dim.Center_frequency_offset _Spectral_dim.Encoding_code _Spectral_dim.Encoded_reduced_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 . . H 1 H . 'not observed' . ppm . . . . . . 34698 3 2 . . C 13 C . 'not observed' . ppm . . . . . . 34698 3 3 . . H 1 HN . 'not observed' . ppm . . . . . . 34698 3 stop_ save_ save_spectral_peak_list_4 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_list_4 _Spectral_peak_list.Entry_ID 34698 _Spectral_peak_list.ID 4 _Spectral_peak_list.Name . _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Chem_shift_reference_ID 1 _Spectral_peak_list.Chem_shift_reference_label $chem_shift_reference_1 _Spectral_peak_list.Experiment_ID 8 _Spectral_peak_list.Experiment_name '3D 1H-15N NOESY' _Spectral_peak_list.Experiment_class . _Spectral_peak_list.Experiment_type . _Spectral_peak_list.Number_of_spectral_dimensions 3 _Spectral_peak_list.Chemical_shift_list . _Spectral_peak_list.Assigned_chem_shift_list_ID . _Spectral_peak_list.Assigned_chem_shift_list_label . _Spectral_peak_list.Details . _Spectral_peak_list.Text_data_format text _Spectral_peak_list.Text_data ; # Number of dimensions 3 #FORMAT xeasy3D #INAME 1 h #INAME 2 N #INAME 3 H #SPECTRUM N15NOESY H N HN 3 4.034 127.231 8.494 1 T -1.536e+07 0.00e+00 a 0 0 0 0 0 4 2.938 127.226 8.496 1 T -8.370e+06 0.00e+00 a 0 0 0 0 0 5 2.631 127.222 8.494 1 T -9.150e+06 0.00e+00 a 0 0 0 0 0 6 2.068 127.227 8.495 1 T -4.118e+06 0.00e+00 a 0 0 0 0 0 7 0.978 127.227 8.494 1 T -1.028e+07 0.00e+00 a 0 0 0 0 0 8 0.876 127.219 8.494 1 T -1.589e+07 0.00e+00 a 0 0 0 0 0 9 4.697 127.203 8.496 1 T -3.896e+06 0.00e+00 a 0 0 0 0 0 10 1.935 127.186 8.494 1 T -3.325e+06 0.00e+00 a 0 0 0 0 0 11 7.673 127.289 8.501 1 T -3.038e+06 0.00e+00 a 0 0 0 0 0 14 3.226 127.212 8.496 1 T -2.893e+06 0.00e+00 a 0 0 0 0 0 15 8.667 126.952 8.032 1 T -3.349e+06 0.00e+00 a 0 0 0 0 0 16 8.504 126.942 8.033 1 T -7.893e+06 0.00e+00 a 0 0 0 0 0 18 4.763 126.939 8.034 1 T -3.822e+07 0.00e+00 a 0 0 0 0 0 19 4.367 126.938 8.033 1 T -1.403e+08 0.00e+00 a 0 0 0 0 0 20 4.247 126.939 8.033 1 T -1.167e+07 0.00e+00 a 0 0 0 0 0 21 4.109 126.938 8.033 1 T -5.005e+07 0.00e+00 a 0 0 0 0 0 22 2.294 126.941 8.034 1 T -1.069e+07 0.00e+00 a 0 0 0 0 0 23 2.204 126.936 8.033 1 T -3.307e+07 0.00e+00 a 0 0 0 0 0 24 2.114 126.939 8.033 1 T -2.523e+07 0.00e+00 a 0 0 0 0 0 25 2.036 126.940 8.033 1 T -2.721e+07 0.00e+00 a 0 0 0 0 0 26 1.894 126.938 8.033 1 T -6.138e+07 0.00e+00 a 0 0 0 0 0 27 1.202 126.935 8.034 1 T -1.032e+07 0.00e+00 a 0 0 0 0 0 28 1.622 115.455 7.899 1 T -2.586e+07 0.00e+00 a 0 0 0 0 0 29 0.895 115.455 7.899 1 T -2.203e+07 0.00e+00 a 0 0 0 0 0 30 3.623 115.453 7.899 1 T -2.561e+07 0.00e+00 a 0 0 0 0 0 31 7.333 115.457 7.899 1 T -1.310e+07 0.00e+00 a 0 0 0 0 0 33 8.481 115.454 7.899 1 T -1.359e+07 0.00e+00 a 0 0 0 0 0 34 4.387 115.461 7.900 1 T -7.835e+06 0.00e+00 a 0 0 0 0 0 35 4.017 115.463 7.901 1 T -6.655e+06 0.00e+00 a 0 0 0 0 0 36 3.277 115.463 7.900 1 T -9.466e+06 0.00e+00 a 0 0 0 0 0 37 2.186 115.450 7.899 1 T -1.263e+07 0.00e+00 a 0 0 0 0 0 39 4.311 122.384 8.321 1 T -5.146e+06 0.00e+00 a 0 0 0 0 0 40 4.299 122.353 8.431 1 T -1.345e+07 0.00e+00 a 0 0 0 0 0 41 1.928 122.359 8.431 1 T -4.966e+06 0.00e+00 a 0 0 0 0 0 42 2.051 122.345 8.430 1 T -2.417e+06 0.00e+00 a 0 0 0 0 0 43 2.265 122.390 8.429 1 T -2.874e+06 0.00e+00 a 0 0 0 0 0 44 4.275 125.101 8.301 1 T -1.947e+07 0.00e+00 a 0 0 0 0 0 45 1.394 125.106 8.301 1 T -1.076e+07 0.00e+00 a 0 0 0 0 0 46 4.304 123.333 8.315 1 T -8.219e+06 0.00e+00 a 0 0 0 0 0 47 1.414 123.338 8.316 1 T -6.667e+06 0.00e+00 a 0 0 0 0 0 48 4.365 112.919 8.074 1 T -6.531e+06 0.00e+00 a 0 0 0 0 0 49 1.413 112.913 8.074 1 T -2.640e+06 0.00e+00 a 0 0 0 0 0 50 1.208 112.911 8.077 1 T -1.975e+06 0.00e+00 a 0 0 0 0 0 51 4.244 112.920 8.079 1 T -1.904e+06 0.00e+00 a 0 0 0 0 0 52 4.324 123.097 8.394 1 T -4.274e+06 0.00e+00 a 0 0 0 0 0 53 8.656 120.717 8.052 1 T -8.498e+06 0.00e+00 a 0 0 0 0 0 54 4.417 120.710 8.052 1 T -1.961e+07 0.00e+00 a 0 0 0 0 0 55 3.989 120.717 8.051 1 T -4.301e+07 0.00e+00 a 0 0 0 0 0 56 2.946 120.713 8.050 1 T -3.993e+06 0.00e+00 a 0 0 0 0 0 57 1.817 120.718 8.051 1 T -2.393e+07 0.00e+00 a 0 0 0 0 0 58 1.739 120.714 8.051 1 T -3.308e+07 0.00e+00 a 0 0 0 0 0 59 1.453 120.714 8.051 1 T -1.598e+07 0.00e+00 a 0 0 0 0 0 60 1.396 120.714 8.051 1 T -1.672e+07 0.00e+00 a 0 0 0 0 0 61 1.670 120.743 8.052 1 T -1.408e+07 0.00e+00 a 0 0 0 0 0 62 8.047 116.316 8.660 1 T -4.979e+06 0.00e+00 a 0 0 0 0 0 63 7.927 116.306 8.656 1 T -5.944e+06 0.00e+00 a 0 0 0 0 0 64 4.416 116.303 8.657 1 T -4.171e+07 0.00e+00 a 0 0 0 0 0 65 3.421 116.306 8.659 1 T -8.515e+06 0.00e+00 a 0 0 0 0 0 66 0.503 116.306 8.658 1 T -1.242e+07 0.00e+00 a 0 0 0 0 0 67 1.676 116.319 8.656 1 T -7.060e+06 0.00e+00 a 0 0 0 0 0 68 1.742 116.305 8.657 1 T -1.104e+07 0.00e+00 a 0 0 0 0 0 69 1.818 116.300 8.656 1 T -1.300e+07 0.00e+00 a 0 0 0 0 0 70 1.452 116.299 8.657 1 T -7.170e+06 0.00e+00 a 0 0 0 0 0 71 1.395 116.301 8.658 1 T -1.121e+07 0.00e+00 a 0 0 0 0 0 72 5.300 125.312 7.928 1 T -3.990e+06 0.00e+00 a 0 0 0 0 0 73 3.415 125.318 7.925 1 T -1.269e+07 0.00e+00 a 0 0 0 0 0 74 1.394 125.311 7.926 1 T -1.208e+07 0.00e+00 a 0 0 0 0 0 75 0.502 125.335 7.926 1 T -5.402e+06 0.00e+00 a 0 0 0 0 0 76 8.743 123.641 8.336 1 T -2.149e+06 0.00e+00 a 0 0 0 0 0 77 7.709 123.645 8.340 1 T -2.370e+06 0.00e+00 a 0 0 0 0 0 78 5.103 123.662 8.336 1 T -1.085e+07 0.00e+00 a 0 0 0 0 0 79 2.337 123.652 8.335 1 T -4.433e+06 0.00e+00 a 0 0 0 0 0 80 1.129 123.654 8.336 1 T -1.938e+07 0.00e+00 a 0 0 0 0 0 81 1.025 123.669 8.334 1 T -1.352e+07 0.00e+00 a 0 0 0 0 0 82 0.923 123.654 8.336 1 T -1.038e+07 0.00e+00 a 0 0 0 0 0 83 0.783 123.670 8.338 1 T -4.088e+06 0.00e+00 a 0 0 0 0 0 84 1.928 123.655 8.336 1 T -5.408e+06 0.00e+00 a 0 0 0 0 0 85 8.525 123.372 8.955 1 T -1.982e+06 0.00e+00 a 0 0 0 0 0 87 5.683 123.363 8.952 1 T -1.132e+07 0.00e+00 a 0 0 0 0 0 88 5.073 123.364 8.952 1 T -4.961e+06 0.00e+00 a 0 0 0 0 0 89 4.954 123.339 8.955 1 T -3.596e+06 0.00e+00 a 0 0 0 0 0 91 3.777 123.354 8.957 1 T -3.237e+06 0.00e+00 a 0 0 0 0 0 92 3.619 123.380 8.956 1 T -3.370e+06 0.00e+00 a 0 0 0 0 0 93 2.272 123.373 8.954 1 T -2.017e+06 0.00e+00 a 0 0 0 0 0 94 2.048 123.378 8.954 1 T -3.773e+06 0.00e+00 a 0 0 0 0 0 95 1.908 123.380 8.951 1 T -5.802e+06 0.00e+00 a 0 0 0 0 0 96 1.809 123.363 8.953 1 T -1.068e+07 0.00e+00 a 0 0 0 0 0 97 0.984 123.374 8.954 1 T -7.377e+06 0.00e+00 a 0 0 0 0 0 98 0.881 123.356 8.953 1 T -7.506e+06 0.00e+00 a 0 0 0 0 0 100 8.947 120.816 8.524 1 T -5.409e+06 0.00e+00 a 0 0 0 0 0 101 8.859 120.829 8.527 1 T -5.197e+06 0.00e+00 a 0 0 0 0 0 102 5.068 120.830 8.525 1 T -3.541e+07 0.00e+00 a 0 0 0 0 0 104 4.374 120.824 8.525 1 T -1.046e+07 0.00e+00 a 0 0 0 0 0 105 2.185 120.809 8.528 1 T -3.959e+06 0.00e+00 a 0 0 0 0 0 106 2.021 120.824 8.525 1 T -7.263e+06 0.00e+00 a 0 0 0 0 0 107 1.908 120.829 8.525 1 T -4.739e+07 0.00e+00 a 0 0 0 0 0 108 1.735 120.832 8.525 1 T -1.466e+07 0.00e+00 a 0 0 0 0 0 109 1.592 120.832 8.524 1 T -1.258e+07 0.00e+00 a 0 0 0 0 0 110 1.440 120.823 8.525 1 T -1.024e+07 0.00e+00 a 0 0 0 0 0 111 0.975 120.815 8.525 1 T -9.724e+06 0.00e+00 a 0 0 0 0 0 112 0.882 120.834 8.525 1 T -9.754e+06 0.00e+00 a 0 0 0 0 0 113 7.900 122.978 8.858 1 T -5.905e+06 0.00e+00 a 0 0 0 0 0 114 8.534 123.012 8.852 1 T -3.472e+06 0.00e+00 a 0 0 0 0 0 115 8.938 122.978 8.857 1 T -6.027e+06 0.00e+00 a 0 0 0 0 0 116 5.170 122.978 8.855 1 T -6.791e+06 0.00e+00 a 0 0 0 0 0 119 4.375 122.993 8.855 1 T -1.392e+07 0.00e+00 a 0 0 0 0 0 120 3.311 122.984 8.856 1 T -8.275e+06 0.00e+00 a 0 0 0 0 0 121 2.368 122.979 8.853 1 T -7.152e+06 0.00e+00 a 0 0 0 0 0 122 2.187 122.975 8.854 1 T -4.226e+06 0.00e+00 a 0 0 0 0 0 123 2.029 122.989 8.857 1 T -7.429e+06 0.00e+00 a 0 0 0 0 0 124 1.897 122.980 8.858 1 T -9.408e+06 0.00e+00 a 0 0 0 0 0 125 1.857 122.991 8.853 1 T -1.069e+07 0.00e+00 a 0 0 0 0 0 126 1.737 122.985 8.855 1 T -5.116e+06 0.00e+00 a 0 0 0 0 0 127 1.593 122.968 8.857 1 T -5.051e+06 0.00e+00 a 0 0 0 0 0 128 1.441 122.989 8.858 1 T -3.941e+06 0.00e+00 a 0 0 0 0 0 129 0.890 122.980 8.858 1 T -5.890e+06 0.00e+00 a 0 0 0 0 0 130 8.669 122.568 7.882 1 T -3.613e+06 0.00e+00 a 0 0 0 0 0 131 8.861 122.592 7.882 1 T -4.560e+06 0.00e+00 a 0 0 0 0 0 132 8.495 122.580 7.882 1 T -4.933e+06 0.00e+00 a 0 0 0 0 0 133 3.994 122.579 7.882 1 T -1.051e+07 0.00e+00 a 0 0 0 0 0 134 2.172 122.584 7.882 1 T -1.316e+07 0.00e+00 a 0 0 0 0 0 135 2.062 122.581 7.882 1 T -1.140e+07 0.00e+00 a 0 0 0 0 0 136 1.971 122.583 7.883 1 T -1.349e+07 0.00e+00 a 0 0 0 0 0 137 1.883 122.581 7.882 1 T -1.714e+07 0.00e+00 a 0 0 0 0 0 138 0.878 122.582 7.882 1 T -1.267e+07 0.00e+00 a 0 0 0 0 0 139 8.029 123.386 8.495 1 T -4.129e+06 0.00e+00 a 0 0 0 0 0 140 4.349 123.403 8.495 1 T -1.894e+07 0.00e+00 a 0 0 0 0 0 141 4.241 123.392 8.494 1 T -6.408e+06 0.00e+00 a 0 0 0 0 0 142 1.925 123.305 8.489 1 T -3.414e+07 0.00e+00 a 0 0 0 0 0 143 3.947 115.110 8.435 1 T -4.767e+06 0.00e+00 a 0 0 0 0 0 144 3.767 115.106 8.438 1 T -6.063e+06 0.00e+00 a 0 0 0 0 0 146 0.890 115.110 8.438 1 T -1.061e+07 0.00e+00 a 0 0 0 0 0 147 2.308 115.120 8.438 1 T -3.332e+06 0.00e+00 a 0 0 0 0 0 149 9.054 109.266 8.663 1 T -4.473e+06 0.00e+00 a 0 0 0 0 0 150 8.446 109.274 8.664 1 T -4.691e+06 0.00e+00 a 0 0 0 0 0 151 4.081 109.275 8.664 1 T -1.691e+07 0.00e+00 a 0 0 0 0 0 152 3.941 109.272 8.662 1 T -2.001e+07 0.00e+00 a 0 0 0 0 0 153 3.764 109.281 8.665 1 T -4.960e+06 0.00e+00 a 0 0 0 0 0 154 0.980 109.280 8.663 1 T -5.792e+06 0.00e+00 a 0 0 0 0 0 155 0.888 109.271 8.663 1 T -1.026e+07 0.00e+00 a 0 0 0 0 0 156 4.231 109.258 8.664 1 T -4.608e+06 0.00e+00 a 0 0 0 0 0 157 8.660 121.769 9.060 1 T -3.215e+06 0.00e+00 a 0 0 0 0 0 158 0.964 121.784 9.059 1 T -6.762e+06 0.00e+00 a 0 0 0 0 0 159 0.891 121.785 9.059 1 T -7.568e+06 0.00e+00 a 0 0 0 0 0 160 3.945 121.779 9.059 1 T -3.692e+06 0.00e+00 a 0 0 0 0 0 161 7.506 122.440 9.790 1 T -3.928e+06 0.00e+00 a 0 0 0 0 0 162 3.521 122.417 9.792 1 T -4.304e+06 0.00e+00 a 0 0 0 0 0 163 2.040 122.418 9.789 1 T -8.473e+06 0.00e+00 a 0 0 0 0 0 164 1.040 122.413 9.790 1 T -9.941e+06 0.00e+00 a 0 0 0 0 0 165 0.982 122.410 9.788 1 T -1.142e+07 0.00e+00 a 0 0 0 0 0 166 0.883 122.440 9.788 1 T -4.220e+06 0.00e+00 a 0 0 0 0 0 167 7.228 118.702 7.506 1 T -1.741e+07 0.00e+00 a 0 0 0 0 0 168 0.984 118.716 7.506 1 T -2.217e+07 0.00e+00 a 0 0 0 0 0 169 3.953 118.709 7.506 1 T -2.264e+07 0.00e+00 a 0 0 0 0 0 170 2.016 118.702 7.506 1 T -3.505e+07 0.00e+00 a 0 0 0 0 0 171 1.752 118.702 7.506 1 T -2.492e+07 0.00e+00 a 0 0 0 0 0 172 1.495 118.704 7.507 1 T -1.229e+07 0.00e+00 a 0 0 0 0 0 173 1.388 118.706 7.507 1 T -1.085e+07 0.00e+00 a 0 0 0 0 0 174 0.887 118.771 7.503 1 T -8.608e+06 0.00e+00 a 0 0 0 0 0 175 3.012 118.700 7.507 1 T -4.445e+06 0.00e+00 a 0 0 0 0 0 176 9.786 118.708 7.506 1 T -5.694e+06 0.00e+00 a 0 0 0 0 0 177 8.903 118.710 7.506 1 T -4.363e+06 0.00e+00 a 0 0 0 0 0 178 8.912 119.421 7.230 1 T -1.438e+07 0.00e+00 a 0 0 0 0 0 179 7.508 119.425 7.230 1 T -1.755e+07 0.00e+00 a 0 0 0 0 0 180 8.620 119.420 7.230 1 T -4.295e+06 0.00e+00 a 0 0 0 0 0 181 4.376 119.422 7.231 1 T -6.007e+06 0.00e+00 a 0 0 0 0 0 182 4.183 119.419 7.230 1 T -1.683e+07 0.00e+00 a 0 0 0 0 0 183 3.955 119.419 7.231 1 T -9.301e+06 0.00e+00 a 0 0 0 0 0 184 2.000 119.425 7.230 1 T -1.963e+07 0.00e+00 a 0 0 0 0 0 185 1.753 119.419 7.230 1 T -8.798e+06 0.00e+00 a 0 0 0 0 0 186 1.386 119.419 7.230 1 T -4.004e+07 0.00e+00 a 0 0 0 0 0 187 1.483 119.411 7.231 1 T -7.297e+06 0.00e+00 a 0 0 0 0 0 188 0.975 119.417 7.230 1 T -1.516e+07 0.00e+00 a 0 0 0 0 0 189 0.891 119.425 7.230 1 T -7.374e+06 0.00e+00 a 0 0 0 0 0 190 0.659 119.419 7.231 1 T -4.111e+06 0.00e+00 a 0 0 0 0 0 191 0.501 119.432 7.232 1 T -4.180e+06 0.00e+00 a 0 0 0 0 0 193 3.523 119.409 7.229 1 T -4.408e+06 0.00e+00 a 0 0 0 0 0 194 8.622 114.372 8.913 1 T -5.077e+06 0.00e+00 a 0 0 0 0 0 195 7.227 114.378 8.909 1 T -1.084e+07 0.00e+00 a 0 0 0 0 0 196 4.357 114.385 8.910 1 T -5.009e+06 0.00e+00 a 0 0 0 0 0 197 4.179 114.366 8.909 1 T -4.444e+06 0.00e+00 a 0 0 0 0 0 198 3.520 114.373 8.908 1 T -5.359e+06 0.00e+00 a 0 0 0 0 0 199 1.982 114.366 8.910 1 T -9.979e+06 0.00e+00 a 0 0 0 0 0 200 1.823 114.366 8.911 1 T -6.365e+06 0.00e+00 a 0 0 0 0 0 201 1.386 114.378 8.909 1 T -1.597e+07 0.00e+00 a 0 0 0 0 0 202 1.037 114.377 8.909 1 T -7.874e+06 0.00e+00 a 0 0 0 0 0 203 0.974 114.376 8.910 1 T -9.079e+06 0.00e+00 a 0 0 0 0 0 204 0.899 114.361 8.910 1 T -4.906e+06 0.00e+00 a 0 0 0 0 0 205 0.649 114.372 8.912 1 T -8.331e+06 0.00e+00 a 0 0 0 0 0 206 0.499 114.368 8.910 1 T -9.147e+06 0.00e+00 a 0 0 0 0 0 207 8.910 122.436 8.616 1 T -7.801e+06 0.00e+00 a 0 0 0 0 0 208 7.544 122.437 8.620 1 T -1.095e+07 0.00e+00 a 0 0 0 0 0 210 3.240 122.442 8.620 1 T -4.175e+06 0.00e+00 a 0 0 0 0 0 211 4.166 122.444 8.618 1 T -1.208e+07 0.00e+00 a 0 0 0 0 0 212 3.946 122.427 8.616 1 T -4.969e+06 0.00e+00 a 0 0 0 0 0 213 2.011 122.440 8.619 1 T -2.563e+07 0.00e+00 a 0 0 0 0 0 214 1.881 122.443 8.620 1 T -1.479e+07 0.00e+00 a 0 0 0 0 0 215 1.814 122.447 8.618 1 T -1.622e+07 0.00e+00 a 0 0 0 0 0 216 1.041 122.436 8.619 1 T -1.132e+07 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0.00e+00 a 0 0 0 0 0 735 2.016 123.669 8.334 1 T -2.915e+06 0.00e+00 a 0 0 0 0 0 736 1.735 123.647 8.335 1 T -4.439e+06 0.00e+00 a 0 0 0 0 0 737 1.778 123.662 8.335 1 T -3.848e+06 0.00e+00 a 0 0 0 0 0 738 5.604 123.638 8.339 1 T -3.512e+06 0.00e+00 a 0 0 0 0 0 739 5.026 123.660 8.335 1 T -5.171e+06 0.00e+00 a 0 0 0 0 0 740 5.604 124.764 9.089 1 T -3.441e+06 0.00e+00 a 0 0 0 0 0 741 5.679 124.772 9.082 1 T -2.710e+06 0.00e+00 a 0 0 0 0 0 742 0.987 124.790 9.078 1 T -4.273e+06 0.00e+00 a 0 0 0 0 0 743 5.154 120.821 8.526 1 T -4.337e+06 0.00e+00 a 0 0 0 0 0 744 0.973 122.528 7.882 1 T -3.323e+06 0.00e+00 a 0 0 0 0 0 745 1.439 122.593 7.886 1 T -2.573e+06 0.00e+00 a 0 0 0 0 0 746 1.914 115.115 8.442 1 T -2.393e+06 0.00e+00 a 0 0 0 0 0 747 4.367 109.299 8.666 1 T -2.916e+06 0.00e+00 a 0 0 0 0 0 748 9.058 122.374 9.790 1 T -2.042e+06 0.00e+00 a 0 0 0 0 0 749 2.185 122.374 9.785 1 T -2.796e+06 0.00e+00 a 0 0 0 0 0 750 1.962 122.396 9.795 1 T -2.725e+06 0.00e+00 a 0 0 0 0 0 752 0.652 122.365 9.791 1 T -2.827e+06 0.00e+00 a 0 0 0 0 0 754 1.489 122.427 9.784 1 T -2.415e+06 0.00e+00 a 0 0 0 0 0 755 3.224 118.775 7.503 1 T -2.682e+06 0.00e+00 a 0 0 0 0 0 756 3.232 118.710 7.503 1 T -2.438e+06 0.00e+00 a 0 0 0 0 0 757 1.967 118.710 7.503 1 T -3.226e+07 0.00e+00 a 0 0 0 0 0 758 0.881 118.710 7.502 1 T -7.922e+06 0.00e+00 a 0 0 0 0 0 759 1.038 118.710 7.503 1 T -1.174e+07 0.00e+00 a 0 0 0 0 0 760 7.036 119.431 7.231 1 T -3.002e+06 0.00e+00 a 0 0 0 0 0 761 0.336 119.414 7.231 1 T -3.808e+06 0.00e+00 a 0 0 0 0 0 762 0.370 119.414 7.231 1 T -4.048e+06 0.00e+00 a 0 0 0 0 0 765 0.731 114.395 8.910 1 T -3.567e+06 0.00e+00 a 0 0 0 0 0 766 0.334 114.375 8.906 1 T -1.839e+06 0.00e+00 a 0 0 0 0 0 767 7.426 122.476 8.614 1 T -3.492e+06 0.00e+00 a 0 0 0 0 0 768 7.228 122.440 8.618 1 T -3.457e+06 0.00e+00 a 0 0 0 0 0 769 4.365 122.464 8.614 1 T -4.198e+06 0.00e+00 a 0 0 0 0 0 770 1.039 118.564 7.544 1 T -5.578e+06 0.00e+00 a 0 0 0 0 0 771 0.981 118.527 7.544 1 T -6.455e+06 0.00e+00 a 0 0 0 0 0 772 3.953 118.547 7.542 1 T -6.413e+06 0.00e+00 a 0 0 0 0 0 773 7.228 118.547 7.545 1 T -4.138e+06 0.00e+00 a 0 0 0 0 0 774 7.346 118.899 7.486 1 T -8.122e+06 0.00e+00 a 0 0 0 0 0 775 4.383 121.446 8.402 1 T -3.173e+06 0.00e+00 a 0 0 0 0 0 776 4.158 121.425 8.398 1 T -6.459e+06 0.00e+00 a 0 0 0 0 0 777 2.268 121.425 8.398 1 T -2.017e+07 0.00e+00 a 0 0 0 0 0 778 2.304 121.425 8.397 1 T -2.206e+07 0.00e+00 a 0 0 0 0 0 779 1.618 121.432 8.400 1 T -4.995e+06 0.00e+00 a 0 0 0 0 0 780 1.488 121.423 8.398 1 T -3.596e+06 0.00e+00 a 0 0 0 0 0 781 1.208 121.426 8.400 1 T -3.852e+06 0.00e+00 a 0 0 0 0 0 782 1.040 121.417 8.399 1 T -3.000e+06 0.00e+00 a 0 0 0 0 0 783 0.991 121.425 8.399 1 T -2.827e+06 0.00e+00 a 0 0 0 0 0 784 0.890 121.425 8.398 1 T -6.535e+06 0.00e+00 a 0 0 0 0 0 785 0.846 121.425 8.397 1 T -7.266e+06 0.00e+00 a 0 0 0 0 0 786 2.400 114.300 7.338 1 T -3.353e+06 0.00e+00 a 0 0 0 0 0 787 4.119 114.273 7.334 1 T -2.769e+06 0.00e+00 a 0 0 0 0 0 788 3.106 119.915 8.479 1 T -2.702e+06 0.00e+00 a 0 0 0 0 0 789 0.141 119.928 8.483 1 T -2.656e+06 0.00e+00 a 0 0 0 0 0 790 0.001 119.891 8.480 1 T -3.316e+06 0.00e+00 a 0 0 0 0 0 791 0.757 127.261 8.493 1 T -1.924e+06 0.00e+00 a 0 0 0 0 0 792 1.838 119.511 7.502 1 T -3.593e+06 0.00e+00 a 0 0 0 0 0 793 1.791 119.461 7.506 1 T -3.829e+06 0.00e+00 a 0 0 0 0 0 794 0.889 119.489 7.503 1 T -4.672e+06 0.00e+00 a 0 0 0 0 0 795 0.945 119.489 7.503 1 T -4.611e+06 0.00e+00 a 0 0 0 0 0 796 2.207 119.491 7.502 1 T -3.004e+06 0.00e+00 a 0 0 0 0 0 797 1.960 119.453 7.502 1 T -2.705e+06 0.00e+00 a 0 0 0 0 0 798 8.326 119.451 7.506 1 T -2.529e+06 0.00e+00 a 0 0 0 0 0 799 -0.110 125.650 8.135 1 T -2.388e+06 0.00e+00 a 0 0 0 0 0 800 7.435 125.675 8.139 1 T -1.970e+06 0.00e+00 a 0 0 0 0 0 801 8.496 125.663 8.138 1 T -2.317e+06 0.00e+00 a 0 0 0 0 0 802 7.509 125.640 8.145 1 T -3.050e+06 0.00e+00 a 0 0 0 0 0 803 5.624 125.688 8.130 1 T -2.715e+06 0.00e+00 a 0 0 0 0 0 804 9.028 120.032 8.518 1 T -3.210e+06 0.00e+00 a 0 0 0 0 0 806 0.694 120.075 8.515 1 T -1.433e+07 0.00e+00 a 0 0 0 0 0 807 0.745 120.075 8.516 1 T -1.791e+07 0.00e+00 a 0 0 0 0 0 808 1.711 120.050 8.519 1 T -5.067e+06 0.00e+00 a 0 0 0 0 0 809 1.840 120.014 8.523 1 T -4.957e+06 0.00e+00 a 0 0 0 0 0 810 0.318 115.641 8.241 1 T -2.194e+06 0.00e+00 a 0 0 0 0 0 811 4.453 115.658 8.245 1 T -2.387e+06 0.00e+00 a 0 0 0 0 0 812 3.844 115.663 8.250 1 T -2.615e+06 0.00e+00 a 0 0 0 0 0 813 2.619 115.668 8.249 1 T -7.284e+06 0.00e+00 a 0 0 0 0 0 814 2.480 115.668 8.246 1 T -8.696e+06 0.00e+00 a 0 0 0 0 0 815 4.204 127.174 8.678 1 T -1.872e+06 0.00e+00 a 0 0 0 0 0 816 1.386 127.172 8.680 1 T -2.088e+06 0.00e+00 a 0 0 0 0 0 817 3.739 116.581 8.094 1 T -3.001e+06 0.00e+00 a 0 0 0 0 0 818 4.021 116.569 8.102 1 T -3.145e+06 0.00e+00 a 0 0 0 0 0 819 1.652 116.593 8.083 1 T -2.053e+06 0.00e+00 a 0 0 0 0 0 820 8.540 119.861 8.943 1 T -2.366e+06 0.00e+00 a 0 0 0 0 0 821 7.912 119.878 8.945 1 T -3.776e+06 0.00e+00 a 0 0 0 0 0 822 5.689 119.875 8.943 1 T -2.379e+06 0.00e+00 a 0 0 0 0 0 824 0.731 122.387 9.068 1 T -4.885e+06 0.00e+00 a 0 0 0 0 0 825 4.628 124.229 8.449 1 T -3.880e+06 0.00e+00 a 0 0 0 0 0 826 0.729 124.234 8.453 1 T -8.709e+06 0.00e+00 a 0 0 0 0 0 827 0.326 124.235 8.459 1 T -3.263e+06 0.00e+00 a 0 0 0 0 0 828 1.395 124.204 8.455 1 T -3.520e+06 0.00e+00 a 0 0 0 0 0 830 5.109 124.233 8.456 1 T -1.813e+06 0.00e+00 a 0 0 0 0 0 831 7.503 125.012 8.221 1 T -3.341e+06 0.00e+00 a 0 0 0 0 0 832 2.497 125.028 8.225 1 T -3.202e+06 0.00e+00 a 0 0 0 0 0 833 5.019 124.983 8.223 1 T -3.025e+06 0.00e+00 a 0 0 0 0 0 834 2.876 124.981 8.234 1 T -1.996e+06 0.00e+00 a 0 0 0 0 0 835 7.040 123.346 8.679 1 T -3.974e+06 0.00e+00 a 0 0 0 0 0 836 7.205 123.380 8.681 1 T -2.540e+06 0.00e+00 a 0 0 0 0 0 837 7.930 123.329 8.676 1 T -2.521e+06 0.00e+00 a 0 0 0 0 0 838 4.293 123.352 8.678 1 T -3.175e+06 0.00e+00 a 0 0 0 0 0 839 1.807 123.361 8.682 1 T -3.006e+06 0.00e+00 a 0 0 0 0 0 840 0.977 123.320 8.671 1 T -3.433e+06 0.00e+00 a 0 0 0 0 0 841 0.505 123.356 8.683 1 T -2.452e+06 0.00e+00 a 0 0 0 0 0 842 0.884 122.956 8.511 1 T -6.719e+06 0.00e+00 a 0 0 0 0 0 843 8.627 119.375 7.962 1 T -4.001e+06 0.00e+00 a 0 0 0 0 0 844 2.145 119.326 7.958 1 T -1.026e+07 0.00e+00 a 0 0 0 0 0 845 1.981 107.634 8.623 1 T -3.353e+06 0.00e+00 a 0 0 0 0 0 848 0.505 107.621 8.623 1 T -1.636e+06 0.00e+00 a 0 0 0 0 0 849 1.236 116.181 8.570 1 T -2.066e+06 0.00e+00 a 0 0 0 0 0 850 3.213 122.905 9.118 1 T -2.093e+06 0.00e+00 a 0 0 0 0 0 851 3.030 122.864 9.119 1 T -2.774e+06 0.00e+00 a 0 0 0 0 0 852 3.140 122.889 9.119 1 T -2.066e+06 0.00e+00 a 0 0 0 0 0 853 2.821 120.608 8.198 1 T -2.928e+06 0.00e+00 a 0 0 0 0 0 854 0.175 120.581 8.199 1 T -1.973e+06 0.00e+00 a 0 0 0 0 0 855 0.176 120.640 8.200 1 T -1.973e+06 0.00e+00 a 0 0 0 0 0 856 3.763 119.133 7.987 1 T -3.973e+06 0.00e+00 a 0 0 0 0 0 857 7.181 119.393 8.178 1 T -2.264e+06 0.00e+00 a 0 0 0 0 0 858 2.118 119.365 8.181 1 T -3.911e+06 0.00e+00 a 0 0 0 0 0 859 1.324 119.331 8.183 1 T -3.080e+06 0.00e+00 a 0 0 0 0 0 860 0.749 119.359 8.181 1 T -1.063e+07 0.00e+00 a 0 0 0 0 0 861 0.355 116.080 7.390 1 T -2.237e+06 0.00e+00 a 0 0 0 0 0 862 4.227 116.038 7.389 1 T -3.605e+06 0.00e+00 a 0 0 0 0 0 863 3.764 116.065 7.390 1 T -3.933e+06 0.00e+00 a 0 0 0 0 0 864 1.545 116.336 7.188 1 T -5.011e+06 0.00e+00 a 0 0 0 0 0 865 8.905 115.316 7.192 1 T -2.692e+06 0.00e+00 a 0 0 0 0 0 866 0.347 115.428 7.627 1 T -2.075e+06 0.00e+00 a 0 0 0 0 0 867 4.762 115.364 7.625 1 T -8.461e+06 0.00e+00 a 0 0 0 0 0 868 8.148 115.390 7.628 1 T -2.109e+06 0.00e+00 a 0 0 0 0 0 869 4.552 114.275 8.125 1 T -2.833e+06 0.00e+00 a 0 0 0 0 0 870 1.912 114.277 8.127 1 T -3.081e+06 0.00e+00 a 0 0 0 0 0 871 0.784 126.054 8.589 1 T -2.480e+06 0.00e+00 a 0 0 0 0 0 872 1.148 126.068 8.591 1 T -2.312e+06 0.00e+00 a 0 0 0 0 0 873 8.593 117.817 9.010 1 T -3.889e+06 0.00e+00 a 0 0 0 0 0 876 3.847 120.420 8.632 1 T -2.905e+06 0.00e+00 a 0 0 0 0 0 877 -0.669 117.595 7.480 1 T -2.983e+06 0.00e+00 a 0 0 0 0 0 ; loop_ _Spectral_dim.ID _Spectral_dim.Axis_code _Spectral_dim.Spectrometer_frequency _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Under_sampling_type _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Value_first_point _Spectral_dim.Absolute_peak_positions _Spectral_dim.Acquisition _Spectral_dim.Center_frequency_offset _Spectral_dim.Encoding_code _Spectral_dim.Encoded_reduced_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 . . H 1 H . 'not observed' 12.01 ppm . . . 4.7 . . 34698 4 2 . . N 15 N . 'not observed' 25 ppm . . . 117.0 . . 34698 4 3 . . H 1 HN . 'not observed' 12.01 ppm . . . 4.7 . . 34698 4 stop_ save_