data_31080 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 31080 _Entry.Title ; BIVALENT INTERACTIONS OF PIN1 WITH THE C-TERMINAL TAIL OF PKC ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2023-04-11 _Entry.Accession_date 2023-04-11 _Entry.Last_release_date 2023-05-05 _Entry.Original_release_date 2023-05-05 _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 K. Dixit K. . . . 31080 2 Y. Yang Y. . . . 31080 3 X. Chen X. R. . . 31080 4 T. Igumenova T. I. . . 31080 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID ISOMERASE . 31080 Pin1 . 31080 'bivalent complex' . 31080 'hydrophobic motif' . 31080 'protein kinase C' . 31080 'turn motif' . 31080 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 2 31080 spectral_peak_list 11 31080 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 678 31080 '15N chemical shifts' 187 31080 '1H chemical shifts' 1095 31080 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 . . 2024-04-30 . original BMRB . 31080 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 8SG2 'BMRB Entry Tracking System' 31080 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 31080 _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 ; Sequestration Without Isomerization: Non-Catalytic Role of Pin1 in PKC Regulation ; _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 K. Dixit K. . . . 31080 1 2 Y. Yang Y. . . . 31080 1 3 X. Chen X. R. . . 31080 1 4 T. Igumenova T. I. . . 31080 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 31080 _Assembly.ID 1 _Assembly.Name 'Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (E.C.5.2.1.8), PROTEIN KINASE C BETA TYPE (E.C.2.7.11.13)' _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 . . . . . . 31080 1 2 unit_2 2 $entity_2 B B yes . . . . . . 31080 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 31080 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; MADEEKLPPGWEKRMSRSSG RVYYFNHITNASQWERPSGN SSSGGKNGQGEPARVRCSHL LVKHSQSRRPSSWRQEKITR TKEEALELINGYIQKIKSGE EDFESLASQFSDCSSAKARG DLGAFSRGQMQKPFEDASFA LRTGEMSGPVFTDSGIHIIL RTE ; _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 163 _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 5.2.1.8 _Entity.Calc_isoelectric_point . _Entity.Formula_weight 18271.309 _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 'PPIase Pin1' common 31080 1 'Peptidyl-prolyl cis-trans isomerase Pin1' common 31080 1 'Rotamase Pin1' common 31080 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . MET . 31080 1 2 . ALA . 31080 1 3 . ASP . 31080 1 4 . GLU . 31080 1 5 . GLU . 31080 1 6 . LYS . 31080 1 7 . LEU . 31080 1 8 . PRO . 31080 1 9 . PRO . 31080 1 10 . GLY . 31080 1 11 . TRP . 31080 1 12 . GLU . 31080 1 13 . LYS . 31080 1 14 . ARG . 31080 1 15 . MET . 31080 1 16 . SER . 31080 1 17 . ARG . 31080 1 18 . SER . 31080 1 19 . SER . 31080 1 20 . GLY . 31080 1 21 . ARG . 31080 1 22 . VAL . 31080 1 23 . TYR . 31080 1 24 . TYR . 31080 1 25 . PHE . 31080 1 26 . ASN . 31080 1 27 . HIS . 31080 1 28 . ILE . 31080 1 29 . THR . 31080 1 30 . ASN . 31080 1 31 . ALA . 31080 1 32 . SER . 31080 1 33 . GLN . 31080 1 34 . TRP . 31080 1 35 . GLU . 31080 1 36 . ARG . 31080 1 37 . PRO . 31080 1 38 . SER . 31080 1 39 . GLY . 31080 1 40 . ASN . 31080 1 41 . SER . 31080 1 42 . SER . 31080 1 43 . SER . 31080 1 44 . GLY . 31080 1 45 . GLY . 31080 1 46 . LYS . 31080 1 47 . ASN . 31080 1 48 . GLY . 31080 1 49 . GLN . 31080 1 50 . GLY . 31080 1 51 . GLU . 31080 1 52 . PRO . 31080 1 53 . ALA . 31080 1 54 . ARG . 31080 1 55 . VAL . 31080 1 56 . ARG . 31080 1 57 . CYS . 31080 1 58 . SER . 31080 1 59 . HIS . 31080 1 60 . LEU . 31080 1 61 . LEU . 31080 1 62 . VAL . 31080 1 63 . LYS . 31080 1 64 . HIS . 31080 1 65 . SER . 31080 1 66 . GLN . 31080 1 67 . SER . 31080 1 68 . ARG . 31080 1 69 . ARG . 31080 1 70 . PRO . 31080 1 71 . SER . 31080 1 72 . SER . 31080 1 73 . TRP . 31080 1 74 . ARG . 31080 1 75 . GLN . 31080 1 76 . GLU . 31080 1 77 . LYS . 31080 1 78 . ILE . 31080 1 79 . THR . 31080 1 80 . ARG . 31080 1 81 . THR . 31080 1 82 . LYS . 31080 1 83 . GLU . 31080 1 84 . GLU . 31080 1 85 . ALA . 31080 1 86 . LEU . 31080 1 87 . GLU . 31080 1 88 . LEU . 31080 1 89 . ILE . 31080 1 90 . ASN . 31080 1 91 . GLY . 31080 1 92 . TYR . 31080 1 93 . ILE . 31080 1 94 . GLN . 31080 1 95 . LYS . 31080 1 96 . ILE . 31080 1 97 . LYS . 31080 1 98 . SER . 31080 1 99 . GLY . 31080 1 100 . GLU . 31080 1 101 . GLU . 31080 1 102 . ASP . 31080 1 103 . PHE . 31080 1 104 . GLU . 31080 1 105 . SER . 31080 1 106 . LEU . 31080 1 107 . ALA . 31080 1 108 . SER . 31080 1 109 . GLN . 31080 1 110 . PHE . 31080 1 111 . SER . 31080 1 112 . ASP . 31080 1 113 . CYS . 31080 1 114 . SER . 31080 1 115 . SER . 31080 1 116 . ALA . 31080 1 117 . LYS . 31080 1 118 . ALA . 31080 1 119 . ARG . 31080 1 120 . GLY . 31080 1 121 . ASP . 31080 1 122 . LEU . 31080 1 123 . GLY . 31080 1 124 . ALA . 31080 1 125 . PHE . 31080 1 126 . SER . 31080 1 127 . ARG . 31080 1 128 . GLY . 31080 1 129 . GLN . 31080 1 130 . MET . 31080 1 131 . GLN . 31080 1 132 . LYS . 31080 1 133 . PRO . 31080 1 134 . PHE . 31080 1 135 . GLU . 31080 1 136 . ASP . 31080 1 137 . ALA . 31080 1 138 . SER . 31080 1 139 . PHE . 31080 1 140 . ALA . 31080 1 141 . LEU . 31080 1 142 . ARG . 31080 1 143 . THR . 31080 1 144 . GLY . 31080 1 145 . GLU . 31080 1 146 . MET . 31080 1 147 . SER . 31080 1 148 . GLY . 31080 1 149 . PRO . 31080 1 150 . VAL . 31080 1 151 . PHE . 31080 1 152 . THR . 31080 1 153 . ASP . 31080 1 154 . SER . 31080 1 155 . GLY . 31080 1 156 . ILE . 31080 1 157 . HIS . 31080 1 158 . ILE . 31080 1 159 . ILE . 31080 1 160 . LEU . 31080 1 161 . ARG . 31080 1 162 . THR . 31080 1 163 . GLU . 31080 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . MET 1 1 31080 1 . ALA 2 2 31080 1 . ASP 3 3 31080 1 . GLU 4 4 31080 1 . GLU 5 5 31080 1 . LYS 6 6 31080 1 . LEU 7 7 31080 1 . PRO 8 8 31080 1 . PRO 9 9 31080 1 . GLY 10 10 31080 1 . TRP 11 11 31080 1 . GLU 12 12 31080 1 . LYS 13 13 31080 1 . ARG 14 14 31080 1 . MET 15 15 31080 1 . SER 16 16 31080 1 . ARG 17 17 31080 1 . SER 18 18 31080 1 . SER 19 19 31080 1 . GLY 20 20 31080 1 . ARG 21 21 31080 1 . VAL 22 22 31080 1 . TYR 23 23 31080 1 . TYR 24 24 31080 1 . PHE 25 25 31080 1 . ASN 26 26 31080 1 . HIS 27 27 31080 1 . ILE 28 28 31080 1 . THR 29 29 31080 1 . ASN 30 30 31080 1 . ALA 31 31 31080 1 . SER 32 32 31080 1 . GLN 33 33 31080 1 . TRP 34 34 31080 1 . GLU 35 35 31080 1 . ARG 36 36 31080 1 . PRO 37 37 31080 1 . SER 38 38 31080 1 . GLY 39 39 31080 1 . ASN 40 40 31080 1 . SER 41 41 31080 1 . SER 42 42 31080 1 . SER 43 43 31080 1 . GLY 44 44 31080 1 . GLY 45 45 31080 1 . LYS 46 46 31080 1 . ASN 47 47 31080 1 . GLY 48 48 31080 1 . GLN 49 49 31080 1 . GLY 50 50 31080 1 . GLU 51 51 31080 1 . PRO 52 52 31080 1 . ALA 53 53 31080 1 . ARG 54 54 31080 1 . VAL 55 55 31080 1 . ARG 56 56 31080 1 . CYS 57 57 31080 1 . SER 58 58 31080 1 . HIS 59 59 31080 1 . LEU 60 60 31080 1 . LEU 61 61 31080 1 . VAL 62 62 31080 1 . LYS 63 63 31080 1 . HIS 64 64 31080 1 . SER 65 65 31080 1 . GLN 66 66 31080 1 . SER 67 67 31080 1 . ARG 68 68 31080 1 . ARG 69 69 31080 1 . PRO 70 70 31080 1 . SER 71 71 31080 1 . SER 72 72 31080 1 . TRP 73 73 31080 1 . ARG 74 74 31080 1 . GLN 75 75 31080 1 . GLU 76 76 31080 1 . LYS 77 77 31080 1 . ILE 78 78 31080 1 . THR 79 79 31080 1 . ARG 80 80 31080 1 . THR 81 81 31080 1 . LYS 82 82 31080 1 . GLU 83 83 31080 1 . GLU 84 84 31080 1 . ALA 85 85 31080 1 . LEU 86 86 31080 1 . GLU 87 87 31080 1 . LEU 88 88 31080 1 . ILE 89 89 31080 1 . ASN 90 90 31080 1 . GLY 91 91 31080 1 . TYR 92 92 31080 1 . ILE 93 93 31080 1 . GLN 94 94 31080 1 . LYS 95 95 31080 1 . ILE 96 96 31080 1 . LYS 97 97 31080 1 . SER 98 98 31080 1 . GLY 99 99 31080 1 . GLU 100 100 31080 1 . GLU 101 101 31080 1 . ASP 102 102 31080 1 . PHE 103 103 31080 1 . GLU 104 104 31080 1 . SER 105 105 31080 1 . LEU 106 106 31080 1 . ALA 107 107 31080 1 . SER 108 108 31080 1 . GLN 109 109 31080 1 . PHE 110 110 31080 1 . SER 111 111 31080 1 . ASP 112 112 31080 1 . CYS 113 113 31080 1 . SER 114 114 31080 1 . SER 115 115 31080 1 . ALA 116 116 31080 1 . LYS 117 117 31080 1 . ALA 118 118 31080 1 . ARG 119 119 31080 1 . GLY 120 120 31080 1 . ASP 121 121 31080 1 . LEU 122 122 31080 1 . GLY 123 123 31080 1 . ALA 124 124 31080 1 . PHE 125 125 31080 1 . SER 126 126 31080 1 . ARG 127 127 31080 1 . GLY 128 128 31080 1 . GLN 129 129 31080 1 . MET 130 130 31080 1 . GLN 131 131 31080 1 . LYS 132 132 31080 1 . PRO 133 133 31080 1 . PHE 134 134 31080 1 . GLU 135 135 31080 1 . ASP 136 136 31080 1 . ALA 137 137 31080 1 . SER 138 138 31080 1 . PHE 139 139 31080 1 . ALA 140 140 31080 1 . LEU 141 141 31080 1 . ARG 142 142 31080 1 . THR 143 143 31080 1 . GLY 144 144 31080 1 . GLU 145 145 31080 1 . MET 146 146 31080 1 . SER 147 147 31080 1 . GLY 148 148 31080 1 . PRO 149 149 31080 1 . VAL 150 150 31080 1 . PHE 151 151 31080 1 . THR 152 152 31080 1 . ASP 153 153 31080 1 . SER 154 154 31080 1 . GLY 155 155 31080 1 . ILE 156 156 31080 1 . HIS 157 157 31080 1 . ILE 158 158 31080 1 . ILE 159 159 31080 1 . LEU 160 160 31080 1 . ARG 161 161 31080 1 . THR 162 162 31080 1 . GLU 163 163 31080 1 stop_ save_ save_entity_2 _Entity.Sf_category entity _Entity.Sf_framecode entity_2 _Entity.Entry_ID 31080 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name entity_2 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID B _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; XVLXPPDQEVIRNIDQSEFE GFXFX ; _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 yes _Entity.Nstd_chirality . _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 25 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method syn _Entity.Parent_entity_ID 2 _Entity.Fragment 'C-TERMINAL RESIDUES 639-661' _Entity.Mutation . _Entity.EC_number 2.7.11.13 _Entity.Calc_isoelectric_point . _Entity.Formula_weight 2852.888 _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 PKC-B common 31080 2 PKC-beta common 31080 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 1 638 ACE . 31080 2 2 639 VAL . 31080 2 3 640 LEU . 31080 2 4 641 TPO . 31080 2 5 642 PRO . 31080 2 6 643 PRO . 31080 2 7 644 ASP . 31080 2 8 645 GLN . 31080 2 9 646 GLU . 31080 2 10 647 VAL . 31080 2 11 648 ILE . 31080 2 12 649 ARG . 31080 2 13 650 ASN . 31080 2 14 651 ILE . 31080 2 15 652 ASP . 31080 2 16 653 GLN . 31080 2 17 654 SER . 31080 2 18 655 GLU . 31080 2 19 656 PHE . 31080 2 20 657 GLU . 31080 2 21 658 GLY . 31080 2 22 659 PHE . 31080 2 23 660 SEP . 31080 2 24 661 PHE . 31080 2 25 662 NH2 . 31080 2 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 . ACE 1 1 31080 2 . VAL 2 2 31080 2 . LEU 3 3 31080 2 . TPO 4 4 31080 2 . PRO 5 5 31080 2 . PRO 6 6 31080 2 . ASP 7 7 31080 2 . GLN 8 8 31080 2 . GLU 9 9 31080 2 . VAL 10 10 31080 2 . ILE 11 11 31080 2 . ARG 12 12 31080 2 . ASN 13 13 31080 2 . ILE 14 14 31080 2 . ASP 15 15 31080 2 . GLN 16 16 31080 2 . SER 17 17 31080 2 . GLU 18 18 31080 2 . PHE 19 19 31080 2 . GLU 20 20 31080 2 . GLY 21 21 31080 2 . PHE 22 22 31080 2 . SEP 23 23 31080 2 . PHE 24 24 31080 2 . NH2 25 25 31080 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 31080 _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 . . . . . . . . . . . PIN1 . 31080 1 2 2 $entity_2 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 31080 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 31080 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'recombinant technology' 'Escherichia coli BL21(DE3)' . . 469008 . . BL21(DE3) . . PLASMID . . 'PET SUMO' . . . 31080 1 2 2 $entity_2 . 'chemical synthesis' . . . . . . . . . . . . . . . . 31080 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_ACE _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_ACE _Chem_comp.Entry_ID 31080 _Chem_comp.ID ACE _Chem_comp.Provenance PDB _Chem_comp.Name 'ACETYL GROUP' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code ACE _Chem_comp.PDB_code ACE _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 ACU _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code ACE _Chem_comp.Number_atoms_all 7 _Chem_comp.Number_atoms_nh 3 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C2H4O/c1-2-3/h2H,1H3 _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 'C2 H4 O' _Chem_comp.Formula_weight 44.053 _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 CC=O SMILES CACTVS 3.341 31080 ACE CC=O SMILES 'OpenEye OEToolkits' 1.5.0 31080 ACE CC=O SMILES_CANONICAL CACTVS 3.341 31080 ACE CC=O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 31080 ACE IKHGUXGNUITLKF-UHFFFAOYSA-N InChIKey InChI 1.03 31080 ACE InChI=1S/C2H4O/c1-2-3/h2H,1H3 InChI InChI 1.03 31080 ACE O=CC SMILES ACDLabs 10.04 31080 ACE 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 acetaldehyde 'SYSTEMATIC NAME' ACDLabs 10.04 31080 ACE ethanal 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 31080 ACE 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 C C C C . C . . N 0 . . . 1 N N . . . . 0.772 . -10.072 . 6.578 . -0.133 0.453 0.000 1 . 31080 ACE O O O O . O . . N 0 . . . 1 N N . . . . 1.973 . -10.223 . 6.862 . -1.113 -0.252 0.000 2 . 31080 ACE CH3 CH3 CH3 CH3 . C . . N 0 . . . 1 N N . . . . -0.322 . -10.677 . 7.405 . 1.241 -0.167 0.000 3 . 31080 ACE H H H H . H . . N 0 . . . 1 N N . . . . 0.685 . -9.453 . 5.669 . -0.240 1.528 0.000 4 . 31080 ACE H1 H1 H1 1H . H . . N 0 . . . 1 N N . . . . -1.191 . -10.444 . 7.018 . 1.360 -0.785 0.890 5 . 31080 ACE H2 H2 H2 2H . H . . N 0 . . . 1 N N . . . . -0.269 . -10.331 . 8.320 . 1.360 -0.785 -0.890 6 . 31080 ACE H3 H3 H3 3H . H . . N 0 . . . 1 N N . . . . -0.221 . -11.652 . 7.418 . 1.995 0.620 0.000 7 . 31080 ACE 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 . DOUB C O N N 1 . 31080 ACE 2 . SING C CH3 N N 2 . 31080 ACE 3 . SING C H N N 3 . 31080 ACE 4 . SING CH3 H1 N N 4 . 31080 ACE 5 . SING CH3 H2 N N 5 . 31080 ACE 6 . SING CH3 H3 N N 6 . 31080 ACE stop_ save_ save_chem_comp_NH2 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_NH2 _Chem_comp.Entry_ID 31080 _Chem_comp.ID NH2 _Chem_comp.Provenance PDB _Chem_comp.Name 'AMINO GROUP' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code NH2 _Chem_comp.PDB_code NH2 _Chem_comp.Ambiguous_flag yes _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 . _Chem_comp.Three_letter_code NH2 _Chem_comp.Number_atoms_all 3 _Chem_comp.Number_atoms_nh 1 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1/H3N/h1H3 _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 'H2 N' _Chem_comp.Formula_weight 16.023 _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 'OpenEye OEToolkits' _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 2FLY _Chem_comp.Processing_site RCSB _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 InChI=1/H3N/h1H3 InChI InChI 1.02b 31080 NH2 N SMILES ACDLabs 10.04 31080 NH2 QGZKDVFQNNGYKY-UHFFFAOYAF InChIKey InChI 1.02b 31080 NH2 [NH2] SMILES CACTVS 3.341 31080 NH2 [NH2] SMILES 'OpenEye OEToolkits' 1.5.0 31080 NH2 [NH2] SMILES_CANONICAL CACTVS 3.341 31080 NH2 [NH2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 31080 NH2 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 ammonia 'SYSTEMATIC NAME' ACDLabs 10.04 31080 NH2 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 . . . . 10.091 . 8.978 . -7.810 . 0.000 0.000 0.000 1 . 31080 NH2 HN1 HN1 HN1 1HN . H . . N 0 . . . 1 N N . . . . 9.517 . 8.769 . -7.044 . -0.385 -0.545 -0.771 2 . 31080 NH2 HN2 HN2 HN2 2HN . H . . N 0 . . . 1 N N . . . . 10.323 . 9.890 . -8.082 . 1.020 0.000 0.000 3 . 31080 NH2 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 HN1 N N 1 . 31080 NH2 2 . SING N HN2 N N 2 . 31080 NH2 stop_ save_ save_chem_comp_SEP _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_SEP _Chem_comp.Entry_ID 31080 _Chem_comp.ID SEP _Chem_comp.Provenance PDB _Chem_comp.Name PHOSPHOSERINE _Chem_comp.Type 'L-PEPTIDE LINKING' _Chem_comp.BMRB_code SEP _Chem_comp.PDB_code SEP _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 S _Chem_comp.Three_letter_code SEP _Chem_comp.Number_atoms_all 19 _Chem_comp.Number_atoms_nh 11 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C3H8NO6P/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H2,7,8,9)/t2-/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 SER _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 PHOSPHONOSERINE _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C3 H8 N O6 P' _Chem_comp.Formula_weight 185.072 _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 1BX6 _Chem_comp.Processing_site RCSB _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 BZQFBWGGLXLEPQ-REOHCLBHSA-N InChIKey InChI 1.03 31080 SEP C(C(C(=O)O)N)OP(=O)(O)O SMILES 'OpenEye OEToolkits' 1.5.0 31080 SEP C([C@@H](C(=O)O)N)OP(=O)(O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 31080 SEP InChI=1S/C3H8NO6P/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H2,7,8,9)/t2-/m0/s1 InChI InChI 1.03 31080 SEP N[C@@H](CO[P](O)(O)=O)C(O)=O SMILES_CANONICAL CACTVS 3.341 31080 SEP N[CH](CO[P](O)(O)=O)C(O)=O SMILES CACTVS 3.341 31080 SEP O=P(O)(O)OCC(C(=O)O)N SMILES ACDLabs 10.04 31080 SEP 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-phosphonooxy-propanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 31080 SEP O-phosphono-L-serine 'SYSTEMATIC NAME' ACDLabs 10.04 31080 SEP 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 . . . . 12.751 . 44.134 . -4.949 . 1.855 0.421 1.751 1 . 31080 SEP CA CA CA CA . C . . S 0 . . . 1 N N . . . . 12.373 . 44.600 . -6.265 . 0.401 0.620 1.687 2 . 31080 SEP CB CB CB CB . C . . N 0 . . . 1 N N . . . . 11.077 . 45.353 . -6.305 . -0.139 0.015 0.391 3 . 31080 SEP OG OG OG OG . O . . N 0 . . . 1 N N . . . . 10.895 . 45.809 . -7.608 . 0.477 0.655 -0.727 4 . 31080 SEP C C C C . C . . N 0 . . . 1 N N . . . . 13.435 . 45.364 . -6.941 . -0.249 -0.053 2.867 5 . 31080 SEP O O O O . O . . N 0 . . . 1 N N . . . . 14.373 . 45.871 . -6.303 . 0.254 -1.038 3.354 6 . 31080 SEP OXT OXT OXT OXT . O . . N 0 . . . 1 N Y . . . . 13.281 . 45.410 . -8.244 . -1.389 0.439 3.377 7 . 31080 SEP P P P P . P . . N 0 . . . 1 N N . . . . 9.607 . 45.328 . -8.384 . -0.135 -0.027 -2.050 8 . 31080 SEP O1P O1P O1P O1P . O . . N 0 . . . 1 N N . . . . 9.500 . 46.086 . -9.633 . -1.601 0.172 -2.074 9 . 31080 SEP O2P O2P O2P O2P . O . . N 0 . . . 1 N N . . . . 9.829 . 43.907 . -8.669 . 0.520 0.649 -3.356 10 . 31080 SEP O3P O3P O3P O3P . O . . N 0 . . . 1 N N . . . . 8.402 . 45.541 . -7.535 . 0.191 -1.603 -2.041 11 . 31080 SEP H H H H . H . . N 0 . . . 1 N N . . . . 13.632 . 43.621 . -4.921 . 2.237 0.796 0.895 12 . 31080 SEP H2 H2 H2 2HN . H . . N 0 . . . 1 N Y . . . . 12.001 . 43.575 . -4.540 . 2.013 -0.574 1.727 13 . 31080 SEP HA HA HA HA . H . . N 0 . . . 1 N N . . . . 12.213 . 43.656 . -6.837 . 0.179 1.687 1.711 14 . 31080 SEP HB2 HB2 HB2 1HB . H . . N 0 . . . 1 N N . . . . 10.214 . 44.753 . -5.930 . 0.082 -1.051 0.367 15 . 31080 SEP HB3 HB3 HB3 2HB . H . . N 0 . . . 1 N N . . . . 11.026 . 46.170 . -5.548 . -1.218 0.163 0.344 16 . 31080 SEP HXT HXT HXT HXT . H . . N 0 . . . 1 N Y . . . . 13.966 . 45.902 . -8.680 . -1.807 0.006 4.134 17 . 31080 SEP HOP2 HOP2 HOP2 2HOP . H . . N 0 . . . 0 N N . . . . 9.054 . 43.617 . -9.135 . 0.127 0.212 -4.124 18 . 31080 SEP HOP3 HOP3 HOP3 3HOP . H . . N 0 . . . 0 N N . . . . 7.627 . 45.251 . -8.001 . 1.154 -1.689 -2.025 19 . 31080 SEP 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 . 31080 SEP 2 . SING N H N N 2 . 31080 SEP 3 . SING N H2 N N 3 . 31080 SEP 4 . SING CA CB N N 4 . 31080 SEP 5 . SING CA C N N 5 . 31080 SEP 6 . SING CA HA N N 6 . 31080 SEP 7 . SING CB OG N N 7 . 31080 SEP 8 . SING CB HB2 N N 8 . 31080 SEP 9 . SING CB HB3 N N 9 . 31080 SEP 10 . SING OG P N N 10 . 31080 SEP 11 . DOUB C O N N 11 . 31080 SEP 12 . SING C OXT N N 12 . 31080 SEP 13 . SING OXT HXT N N 13 . 31080 SEP 14 . DOUB P O1P N N 14 . 31080 SEP 15 . SING P O2P N N 15 . 31080 SEP 16 . SING P O3P N N 16 . 31080 SEP 17 . SING O2P HOP2 N N 17 . 31080 SEP 18 . SING O3P HOP3 N N 18 . 31080 SEP stop_ save_ save_chem_comp_TPO _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_TPO _Chem_comp.Entry_ID 31080 _Chem_comp.ID TPO _Chem_comp.Provenance PDB _Chem_comp.Name PHOSPHOTHREONINE _Chem_comp.Type 'L-PEPTIDE LINKING' _Chem_comp.BMRB_code TPO _Chem_comp.PDB_code TPO _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 T _Chem_comp.Three_letter_code TPO _Chem_comp.Number_atoms_all 22 _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/C4H10NO6P/c1-2(3(5)4(6)7)11-12(8,9)10/h2-3H,5H2,1H3,(H,6,7)(H2,8,9,10)/t2-,3+/m1/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 THR _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 PHOSPHONOTHREONINE _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C4 H10 N O6 P' _Chem_comp.Formula_weight 199.099 _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 1FMO _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 CC(C(C(=O)O)N)OP(=O)(O)O SMILES 'OpenEye OEToolkits' 1.5.0 31080 TPO C[C@@H](O[P](O)(O)=O)[C@H](N)C(O)=O SMILES_CANONICAL CACTVS 3.341 31080 TPO C[C@H]([C@@H](C(=O)O)N)OP(=O)(O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 31080 TPO C[CH](O[P](O)(O)=O)[CH](N)C(O)=O SMILES CACTVS 3.341 31080 TPO InChI=1S/C4H10NO6P/c1-2(3(5)4(6)7)11-12(8,9)10/h2-3H,5H2,1H3,(H,6,7)(H2,8,9,10)/t2-,3+/m1/s1 InChI InChI 1.03 31080 TPO O=P(O)(O)OC(C(N)C(=O)O)C SMILES ACDLabs 10.04 31080 TPO USRGIUJOYOXOQJ-GBXIJSLDSA-N InChIKey InChI 1.03 31080 TPO 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,3R)-2-amino-3-phosphonooxy-butanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 31080 TPO O-phosphono-L-threonine 'SYSTEMATIC NAME' ACDLabs 10.04 31080 TPO 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 . . . . 21.891 . 2.133 . -14.748 . 1.153 -1.040 2.377 1 . 31080 TPO CA CA CA CA . C . . S 0 . . . 1 N N . . . . 22.318 . 2.994 . -13.673 . 0.572 0.199 1.844 2 . 31080 TPO CB CB CB CB . C . . R 0 . . . 1 N N . . . . 21.313 . 4.075 . -13.361 . 1.111 0.449 0.434 3 . 31080 TPO CG2 CG2 CG2 CG2 . C . . N 0 . . . 1 N N . . . . 21.837 . 5.045 . -12.302 . 2.634 0.580 0.485 4 . 31080 TPO OG1 OG1 OG1 OG1 . O . . N 0 . . . 1 N N . . . . 20.898 . 4.716 . -14.523 . 0.755 -0.645 -0.412 5 . 31080 TPO P P P P . P . . N 0 . . . 1 N N . . . . 19.424 . 4.424 . -14.993 . -0.142 -0.039 -1.603 6 . 31080 TPO O1P O1P O1P O1P . O . . N 0 . . . 1 N N . . . . 19.358 . 5.014 . -16.321 . 0.644 0.968 -2.350 7 . 31080 TPO O2P O2P O2P O2P . O . . N 0 . . . 1 N N . . . . 19.243 . 2.986 . -14.834 . -0.580 -1.224 -2.601 8 . 31080 TPO O3P O3P O3P O3P . O . . N 0 . . . 1 N N . . . . 18.506 . 5.082 . -14.021 . -1.456 0.656 -0.985 9 . 31080 TPO C C C C . C . . N 0 . . . 1 N N . . . . 22.539 . 2.278 . -12.384 . -0.927 0.070 1.794 10 . 31080 TPO O O O O . O . . N 0 . . . 1 N N . . . . 21.778 . 1.390 . -12.005 . -1.435 -1.012 1.626 11 . 31080 TPO OXT OXT OXT OXT . O . . N 0 . . . 1 N Y . . . . 23.582 . 2.721 . -11.720 . -1.700 1.159 1.935 12 . 31080 TPO H H H H . H . . N 0 . . . 1 N N . . . . 22.570 . 1.402 . -14.958 . 2.154 -0.949 2.296 13 . 31080 TPO H2 H2 H2 2HN . H . . N 0 . . . 1 N Y . . . . 21.663 . 2.673 . -15.582 . 0.877 -1.782 1.751 14 . 31080 TPO HA HA HA HA . H . . N 0 . . . 1 N N . . . . 23.275 . 3.418 . -14.056 . 0.844 1.034 2.490 15 . 31080 TPO HB HB HB HB . H . . N 0 . . . 1 N N . . . . 20.410 . 3.593 . -12.916 . 0.680 1.369 0.039 16 . 31080 TPO HG21 HG21 HG21 1HG2 . H . . N 0 . . . 0 N N . . . . 21.094 . 5.844 . -12.071 . 3.065 -0.339 0.881 17 . 31080 TPO HG22 HG22 HG22 2HG2 . H . . N 0 . . . 0 N N . . . . 22.154 . 4.506 . -11.378 . 3.018 0.758 -0.518 18 . 31080 TPO HG23 HG23 HG23 3HG2 . H . . N 0 . . . 0 N N . . . . 22.821 . 5.477 . -12.598 . 2.906 1.415 1.131 19 . 31080 TPO HOP2 HOP2 HOP2 2HOP . H . . N 0 . . . 0 N N . . . . 18.353 . 2.809 . -15.117 . -1.114 -0.819 -3.298 20 . 31080 TPO HOP3 HOP3 HOP3 3HOP . H . . N 0 . . . 0 N N . . . . 17.616 . 4.905 . -14.304 . -1.938 -0.033 -0.509 21 . 31080 TPO HXT HXT HXT HXT . H . . N 0 . . . 1 N Y . . . . 23.722 . 2.264 . -10.898 . -2.662 1.076 1.902 22 . 31080 TPO 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 . 31080 TPO 2 . SING N H N N 2 . 31080 TPO 3 . SING N H2 N N 3 . 31080 TPO 4 . SING CA CB N N 4 . 31080 TPO 5 . SING CA C N N 5 . 31080 TPO 6 . SING CA HA N N 6 . 31080 TPO 7 . SING CB CG2 N N 7 . 31080 TPO 8 . SING CB OG1 N N 8 . 31080 TPO 9 . SING CB HB N N 9 . 31080 TPO 10 . SING CG2 HG21 N N 10 . 31080 TPO 11 . SING CG2 HG22 N N 11 . 31080 TPO 12 . SING CG2 HG23 N N 12 . 31080 TPO 13 . SING OG1 P N N 13 . 31080 TPO 14 . DOUB P O1P N N 14 . 31080 TPO 15 . SING P O2P N N 15 . 31080 TPO 16 . SING P O3P N N 16 . 31080 TPO 17 . SING O2P HOP2 N N 17 . 31080 TPO 18 . SING O3P HOP3 N N 18 . 31080 TPO 19 . DOUB C O N N 19 . 31080 TPO 20 . SING C OXT N N 20 . 31080 TPO 21 . SING OXT HXT N N 21 . 31080 TPO stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 31080 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details ; 1.05 mM [U-13C; U-15N] PEPTIDYL-PROLYL CIS-TRANS ISOMERASE NIMA-INTERACTING 1, 0.9 mM The C-terminal tail of PKC, 10 mM [U-100% 2H] imidazole, 100 mM potassium chloride, 1 mM TCEP, 0.02 % w/v sodium azide, 92% H2O/8% D2O ; _Sample.Aggregate_sample_number . _Sample.Solvent_system '92% H2O/8% 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 'PEPTIDYL-PROLYL CIS-TRANS ISOMERASE NIMA-INTERACTING 1' '[U-13C; U-15N]' . . 1 $entity_1 . . 1.05 . . mM . . . . 31080 1 2 'The C-terminal tail of PKC' 'natural abundance' . . 2 $entity_2 . . 0.9 . . mM . . . . 31080 1 3 imidazole '[U-100% 2H]' . . . . . . 10 . . mM . . . . 31080 1 4 'potassium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 31080 1 5 TCEP 'natural abundance' . . . . . . 1 . . mM . . . . 31080 1 6 'sodium azide' 'natural abundance' . . . . . . 0.02 . . '% w/v' . . . . 31080 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 31080 _Sample.ID 2 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details ; 1.05 mM [U-13C; U-15N] PEPTIDYL-PROLYL CIS-TRANS ISOMERASE NIMA-INTERACTING 1, 0.9 mM The C-terminal tail of PKC, 10 mM [U-100% 2H] imidazole, 100 mM potassium chloride, 1 mM TCEP, 0.02 % w/v sodium azide, 100% D2O ; _Sample.Aggregate_sample_number . _Sample.Solvent_system '100% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'PEPTIDYL-PROLYL CIS-TRANS ISOMERASE NIMA-INTERACTING 1' '[U-13C; U-15N]' . . 1 $entity_1 . . 1.05 . . mM . . . . 31080 2 2 'The C-terminal tail of PKC' 'natural abundance' . . 2 $entity_2 . . 0.9 . . mM . . . . 31080 2 3 imidazole '[U-100% 2H]' . . . . . . 10 . . mM . . . . 31080 2 4 'potassium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 31080 2 5 TCEP 'natural abundance' . . . . . . 1 . . mM . . . . 31080 2 6 'sodium azide' 'natural abundance' . . . . . . 0.02 . . '% w/v' . . . . 31080 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID 31080 _Sample.ID 3 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details ; 1 mM [U-13C; U-15N] PEPTIDYL-PROLYL CIS-TRANS ISOMERASE NIMA-INTERACTING 1, 1.3 mM The C-terminal tail of PKC, 10 mM [U-100% 2H] imidazole, 100 mM potassium chloride, 1 mM TCEP, 0.02 % w/v sodium azide, 92% H2O/8% D2O ; _Sample.Aggregate_sample_number . _Sample.Solvent_system '92% H2O/8% 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 'PEPTIDYL-PROLYL CIS-TRANS ISOMERASE NIMA-INTERACTING 1' '[U-13C; U-15N]' . . 1 $entity_1 . . 1 . . mM . . . . 31080 3 2 'The C-terminal tail of PKC' 'natural abundance' . . 2 $entity_2 . . 1.3 . . mM . . . . 31080 3 3 imidazole '[U-100% 2H]' . . . . . . 10 . . mM . . . . 31080 3 4 'potassium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 31080 3 5 TCEP 'natural abundance' . . . . . . 1 . . mM . . . . 31080 3 6 'sodium azide' 'natural abundance' . . . . . . 0.02 . . '% w/v' . . . . 31080 3 stop_ save_ save_sample_4 _Sample.Sf_category sample _Sample.Sf_framecode sample_4 _Sample.Entry_ID 31080 _Sample.ID 4 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details ; 0.8 mM [U-13C; U-15N] PEPTIDYL-PROLYL CIS-TRANS ISOMERASE NIMA-INTERACTING 1, 5.5 mM The C-terminal tail of PKC, 10 mM [U-100% 2H] imidazole, 100 mM potassium chloride, 1 mM TCEP, 0.02 % w/v sodium azide, 92% H2O/8% D2O ; _Sample.Aggregate_sample_number . _Sample.Solvent_system '92% H2O/8% 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 'PEPTIDYL-PROLYL CIS-TRANS ISOMERASE NIMA-INTERACTING 1' '[U-13C; U-15N]' . . 1 $entity_1 . . 0.8 . . mM . . . . 31080 4 2 'The C-terminal tail of PKC' 'natural abundance' . . 2 $entity_2 . . 5.5 . . mM . . . . 31080 4 3 imidazole '[U-100% 2H]' . . . . . . 10 . . mM . . . . 31080 4 4 'potassium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 31080 4 5 TCEP 'natural abundance' . . . . . . 1 . . mM . . . . 31080 4 6 'sodium azide' 'natural abundance' . . . . . . 0.02 . . '% w/v' . . . . 31080 4 stop_ save_ save_sample_5 _Sample.Sf_category sample _Sample.Sf_framecode sample_5 _Sample.Entry_ID 31080 _Sample.ID 5 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details ; 0.5 mM [U-13C; U-15N] PEPTIDYL-PROLYL CIS-TRANS ISOMERASE NIMA-INTERACTING 1, 1.8 mM The C-terminal tail of PKC, 10 mM [U-100% 2H] imidazole, 100 mM potassium chloride, 1 mM TCEP, 0.02 % w/v sodium azide, 92% H2O/8% D2O ; _Sample.Aggregate_sample_number . _Sample.Solvent_system '92% H2O/8% 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 'PEPTIDYL-PROLYL CIS-TRANS ISOMERASE NIMA-INTERACTING 1' '[U-13C; U-15N]' . . 1 $entity_1 . . 0.5 . . mM . . . . 31080 5 2 'The C-terminal tail of PKC' 'natural abundance' . . 2 $entity_2 . . 1.8 . . mM . . . . 31080 5 3 imidazole '[U-100% 2H]' . . . . . . 10 . . mM . . . . 31080 5 4 'potassium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 31080 5 5 TCEP 'natural abundance' . . . . . . 1 . . mM . . . . 31080 5 6 'sodium azide' 'natural abundance' . . . . . . 0.02 . . '% w/v' . . . . 31080 5 stop_ save_ save_sample_6 _Sample.Sf_category sample _Sample.Sf_framecode sample_6 _Sample.Entry_ID 31080 _Sample.ID 6 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details ; 0.5 mM [U-13C; U-15N] PEPTIDYL-PROLYL CIS-TRANS ISOMERASE NIMA-INTERACTING 1, 2.5 mM The C-terminal tail of PKC, 10 mM [U-100% 2H] imidazole, 100 mM potassium chloride, 1 mM TCEP, 0.02 % w/v sodium azide, 92% H2O/8% D2O ; _Sample.Aggregate_sample_number . _Sample.Solvent_system '92% H2O/8% 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 'PEPTIDYL-PROLYL CIS-TRANS ISOMERASE NIMA-INTERACTING 1' '[U-13C; U-15N]' . . 1 $entity_1 . . 0.5 . . mM . . . . 31080 6 2 'The C-terminal tail of PKC' 'natural abundance' . . 2 $entity_2 . . 2.5 . . mM . . . . 31080 6 3 imidazole '[U-100% 2H]' . . . . . . 10 . . mM . . . . 31080 6 4 'potassium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 31080 6 5 TCEP 'natural abundance' . . . . . . 1 . . mM . . . . 31080 6 6 'sodium azide' 'natural abundance' . . . . . . 0.02 . . '% w/v' . . . . 31080 6 stop_ save_ save_sample_7 _Sample.Sf_category sample _Sample.Sf_framecode sample_7 _Sample.Entry_ID 31080 _Sample.ID 7 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details ; 1 mM [U-13C; U-15N] PEPTIDYL-PROLYL CIS-TRANS ISOMERASE NIMA-INTERACTING 1, 1.5 mM The C-terminal tail of PKC, 10 mM [U-100% 2H] imidazole, 100 mM potassium chloride, 1 mM TCEP, 0.02 % w/v sodium azide, 92% H2O/8% D2O ; _Sample.Aggregate_sample_number . _Sample.Solvent_system '92% H2O/8% 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 'PEPTIDYL-PROLYL CIS-TRANS ISOMERASE NIMA-INTERACTING 1' '[U-13C; U-15N]' . . 1 $entity_1 . . 1 . . mM . . . . 31080 7 2 'The C-terminal tail of PKC' 'natural abundance' . . 2 $entity_2 . . 1.5 . . mM . . . . 31080 7 3 imidazole '[U-100% 2H]' . . . . . . 10 . . mM . . . . 31080 7 4 'potassium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 31080 7 5 TCEP 'natural abundance' . . . . . . 1 . . mM . . . . 31080 7 6 'sodium azide' 'natural abundance' . . . . . . 0.02 . . '% w/v' . . . . 31080 7 stop_ save_ save_sample_8 _Sample.Sf_category sample _Sample.Sf_framecode sample_8 _Sample.Entry_ID 31080 _Sample.ID 8 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details ; 1.3 mM [U-13C; U-15N] PEPTIDYL-PROLYL CIS-TRANS ISOMERASE NIMA-INTERACTING 1, 1 mM The C-terminal tail of PKC, 10 mM [U-100% 2H] imidazole, 100 mM potassium chloride, 1 mM TCEP, 0.02 % w/v sodium azide, 92% H2O/8% D2O ; _Sample.Aggregate_sample_number . _Sample.Solvent_system '92% H2O/8% 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 'PEPTIDYL-PROLYL CIS-TRANS ISOMERASE NIMA-INTERACTING 1' '[U-13C; U-15N]' . . 1 $entity_1 . . 1.3 . . mM . . . . 31080 8 2 'The C-terminal tail of PKC' 'natural abundance' . . 2 $entity_2 . . 1 . . mM . . . . 31080 8 3 imidazole '[U-100% 2H]' . . . . . . 10 . . mM . . . . 31080 8 4 'potassium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 31080 8 5 TCEP 'natural abundance' . . . . . . 1 . . mM . . . . 31080 8 6 'sodium azide' 'natural abundance' . . . . . . 0.02 . . '% w/v' . . . . 31080 8 stop_ save_ save_sample_9 _Sample.Sf_category sample _Sample.Sf_framecode sample_9 _Sample.Entry_ID 31080 _Sample.ID 9 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details ; 0.8 mM [U-13C; U-15N] PEPTIDYL-PROLYL CIS-TRANS ISOMERASE NIMA-INTERACTING 1, 1.3 mM The C-terminal tail of PKC, 10 mM [U-100% 2H] imidazole, 100 mM potassium chloride, 1 mM TCEP, 0.02 % w/v sodium azide, 92% H2O/8% D2O ; _Sample.Aggregate_sample_number . _Sample.Solvent_system '92% H2O/8% 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 'PEPTIDYL-PROLYL CIS-TRANS ISOMERASE NIMA-INTERACTING 1' '[U-13C; U-15N]' . . 1 $entity_1 . . 0.8 . . mM . . . . 31080 9 2 'The C-terminal tail of PKC' 'natural abundance' . . 2 $entity_2 . . 1.3 . . mM . . . . 31080 9 3 imidazole '[U-100% 2H]' . . . . . . 10 . . mM . . . . 31080 9 4 'potassium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 31080 9 5 TCEP 'natural abundance' . . . . . . 1 . . mM . . . . 31080 9 6 'sodium azide' 'natural abundance' . . . . . . 0.02 . . '% w/v' . . . . 31080 9 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 31080 _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' 0.1 . M 31080 1 pH 6.66 0.02 pH 31080 1 pressure 1 0.001 atm 31080 1 temperature 298 0.2 K 31080 1 stop_ save_ save_sample_conditions_2 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_2 _Sample_condition_list.Entry_ID 31080 _Sample_condition_list.ID 2 _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' 0.1 . M 31080 2 pH 6.66 0.02 pH 31080 2 pressure 1 0.001 atm 31080 2 temperature 298 0.2 K 31080 2 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 31080 _Software.ID 1 _Software.Type . _Software.Name 'X-PLOR NIH' _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'SCHWIETERS, KUSZEWSKI, Tjandra and Clore' . . 31080 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID refinement . 31080 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 31080 _Software.ID 2 _Software.Type . _Software.Name CYANA _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler, and Wuthrich' . . 31080 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'structure calculation' . 31080 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 31080 _Software.ID 3 _Software.Type . _Software.Name 'CcpNmr Analysis' _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN . . 31080 3 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 31080 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 31080 _Software.ID 4 _Software.Type . _Software.Name NMRDraw _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' . . 31080 4 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'peak picking' . 31080 4 stop_ save_ save_software_5 _Software.Sf_category software _Software.Sf_framecode software_5 _Software.Entry_ID 31080 _Software.ID 5 _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' . . 31080 5 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 31080 5 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 31080 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details cryoprobe _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AVANCE _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 31080 _NMR_spectrometer.ID 2 _NMR_spectrometer.Name . _NMR_spectrometer.Details cryoprobe _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AVANCE _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_3 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_3 _NMR_spectrometer.Entry_ID 31080 _NMR_spectrometer.ID 3 _NMR_spectrometer.Name . _NMR_spectrometer.Details 'room temperature probe' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AVANCE _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 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 31080 _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 . 800 . . . 31080 1 2 NMR_spectrometer_2 Bruker AVANCE . 600 . . . 31080 1 3 NMR_spectrometer_3 Bruker AVANCE . 500 . . . 31080 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 31080 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D [15N,1H] HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31080 1 2 '2D 1H-15N HSQC NH2' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31080 1 3 '3D HNCO' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31080 1 4 '3D HNCACB' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 31080 1 5 '3D C(CO)NH' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31080 1 6 '3D CBCA(CO)NH' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 31080 1 7 '3D HNCACO' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 31080 1 8 '3D HNHA' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 31080 1 9 '3D HNHB' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 31080 1 10 '3D H(CCO)NH' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31080 1 11 '3D 15N-EDITED NOESY- HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31080 1 12 '3D [F1] 13C,15N-FILTERED NOESY-15N-HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31080 1 13 '3D [F1] 13C,15N-FILTERED NOESY-13C-HSQC' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31080 1 14 '3D 13C-EDITED NOESY- HSQC' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31080 1 15 '3D 13Caro-EDITED NOESY- HSQC' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 31080 1 16 '2D CT [13C, 1H] HSQC' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31080 1 17 '2D CT 1H-13C AROMATIC HSQC' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31080 1 18 '3D HCCH-TOCSY' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31080 1 19 '3D HCCH-COSY' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31080 1 20 '2D (HB)CB(CGCDCE)HE' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 31080 1 21 '2D (HB)CB(CGCD)HD' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 31080 1 22 '2D [F1] 13C, 15N- FILTERED NOESY' no . . . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31080 1 23 '2D [F2] 13C,15N- FILTERED NOESY' no . . . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31080 1 24 '2D [F1,F2] 13C,15N-FILTERED NOESY' no . . . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 31080 1 25 '2D [F1,F2] 13C,15N-FILTERED TOCSY' no . . . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31080 1 26 '3D [F1] 13C,15N-FILTERED NOESY-15N-HSQC' no . . . . . . . . . . . . 4 $sample_4 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31080 1 27 '3D [F1] 13C, 15N-FILTERED NOESY- 13Caro-HSQC' no . . . . . . . . . . . . 4 $sample_4 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31080 1 28 '2D [F1] 13C,15N- FILTERED NOESY' no . . . . . . . . . . . . 5 $sample_5 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31080 1 29 '2D [F2] 13C,15N- FILTERED NOESY' no . . . . . . . . . . . . 5 $sample_5 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31080 1 30 '2D [F1,F2] 13C,15N-FILTERED NOESY' no . . . . . . . . . . . . 5 $sample_5 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31080 1 31 '2D [F1,F2] 13C,15N-FILTERED TOCSY' no . . . . . . . . . . . . 5 $sample_5 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31080 1 32 '3D [F1] 13C,15N-FILTERED NOESY-15N-HSQC' no . . . . . . . . . . . . 6 $sample_6 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31080 1 33 '3D [F1] 13C, 15N-FILTERED NOESY- 13Caro-HSQC' no . . . . . . . . . . . . 6 $sample_6 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31080 1 34 '3D [F1] 13C, 15N-FILTERED NOESY- 13Cali-HSQC' no . . . . . . . . . . . . 6 $sample_6 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31080 1 35 '2D [15N,1H] HSQC' no . . . . . . . . . . . . 6 $sample_6 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31080 1 36 '2D CT [13C, 1H] HSQC' no . . . . . . . . . . . . 6 $sample_6 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31080 1 37 '3D HNCACB' no . . . . . . . . . . . . 6 $sample_6 isotropic . . 1 $sample_conditions_1 . . . 3 $NMR_spectrometer_3 . . . . . . . . . . . . . . . . . 31080 1 38 '3D [F1] 13C,15N-FILTERED NOESY-15N-HSQC' no . . . . . . . . . . . . 7 $sample_7 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31080 1 39 '3D [F1] 13C,15N-FILTERED NOESY-13C-HSQC' no . . . . . . . . . . . . 7 $sample_7 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31080 1 40 '2D [15N,1H] HSQC' no . . . . . . . . . . . . 7 $sample_7 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31080 1 41 '2D CT [13C, 1H] HSQC' no . . . . . . . . . . . . 7 $sample_7 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31080 1 42 '3D [F1] 13C,15N-FILTERED NOESY-15N-HSQC' no . . . . . . . . . . . . 8 $sample_8 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31080 1 43 '3D [F1] 13C,15N-FILTERED NOESY-13C-HSQC' no . . . . . . . . . . . . 8 $sample_8 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31080 1 44 '2D [F1] 13C, 15N- FILTERED NOESY' no . . . . . . . . . . . . 9 $sample_9 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31080 1 45 '2D [F2] 13C, 15N- FILTERED NOESY' no . . . . . . . . . . . . 9 $sample_9 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31080 1 46 '2D [F1,F2] 13C,15N-FILTERED NOESY' no . . . . . . . . . . . . 9 $sample_9 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31080 1 47 '2D [F1,F2] 13C,15N-FILTERED TOCSY' no . . . . . . . . . . . . 9 $sample_9 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31080 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 31080 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name . _Chem_shift_reference.Details ; Referencing external sample: 2mM sucrose+0.5 mM DSS+ 2mM NaN3 (90%H2O/10%D2O) ; loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0 internal indirect 0.251449530 . . . . . 31080 1 H 1 DSS 'methyl protons' . . . . ppm 0 internal indirect 1.0 . . . . . 31080 1 N 15 DSS 'methyl protons' . . . . ppm 0 internal indirect 0.101329118 . . . . . 31080 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 31080 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D [15N,1H] HSQC' . . . 31080 1 2 '2D 1H-15N HSQC NH2' . . . 31080 1 3 '3D HNCO' . . . 31080 1 4 '3D HNCACB' . . . 31080 1 5 '3D C(CO)NH' . . . 31080 1 6 '3D CBCA(CO)NH' . . . 31080 1 7 '3D HNCACO' . . . 31080 1 8 '3D HNHA' . . . 31080 1 9 '3D HNHB' . . . 31080 1 10 '3D H(CCO)NH' . . . 31080 1 11 '3D 15N-EDITED NOESY- HSQC' . . . 31080 1 12 '3D [F1] 13C,15N-FILTERED NOESY-15N-HSQC' . . . 31080 1 13 '3D [F1] 13C,15N-FILTERED NOESY-13C-HSQC' . . . 31080 1 14 '3D 13C-EDITED NOESY- HSQC' . . . 31080 1 15 '3D 13Caro-EDITED NOESY- HSQC' . . . 31080 1 16 '2D CT [13C, 1H] HSQC' . . . 31080 1 17 '2D CT 1H-13C AROMATIC HSQC' . . . 31080 1 18 '3D HCCH-TOCSY' . . . 31080 1 19 '3D HCCH-COSY' . . . 31080 1 20 '2D (HB)CB(CGCDCE)HE' . . . 31080 1 21 '2D (HB)CB(CGCD)HD' . . . 31080 1 22 '2D [F1] 13C, 15N- FILTERED NOESY' . . . 31080 1 23 '2D [F2] 13C,15N- FILTERED NOESY' . . . 31080 1 24 '2D [F1,F2] 13C,15N-FILTERED NOESY' . . . 31080 1 25 '2D [F1,F2] 13C,15N-FILTERED TOCSY' . . . 31080 1 26 '3D [F1] 13C,15N-FILTERED NOESY-15N-HSQC' . . . 31080 1 27 '3D [F1] 13C, 15N-FILTERED NOESY- 13Caro-HSQC' . . . 31080 1 28 '2D [F1] 13C,15N- FILTERED NOESY' . . . 31080 1 29 '2D [F2] 13C,15N- FILTERED NOESY' . . . 31080 1 30 '2D [F1,F2] 13C,15N-FILTERED NOESY' . . . 31080 1 31 '2D [F1,F2] 13C,15N-FILTERED TOCSY' . . . 31080 1 32 '3D [F1] 13C,15N-FILTERED NOESY-15N-HSQC' . . . 31080 1 33 '3D [F1] 13C, 15N-FILTERED NOESY- 13Caro-HSQC' . . . 31080 1 34 '3D [F1] 13C, 15N-FILTERED NOESY- 13Cali-HSQC' . . . 31080 1 35 '2D [15N,1H] HSQC' . . . 31080 1 36 '2D CT [13C, 1H] HSQC' . . . 31080 1 37 '3D HNCACB' . . . 31080 1 38 '3D [F1] 13C,15N-FILTERED NOESY-15N-HSQC' . . . 31080 1 39 '3D [F1] 13C,15N-FILTERED NOESY-13C-HSQC' . . . 31080 1 40 '2D [15N,1H] HSQC' . . . 31080 1 41 '2D CT [13C, 1H] HSQC' . . . 31080 1 42 '3D [F1] 13C,15N-FILTERED NOESY-15N-HSQC' . . . 31080 1 43 '3D [F1] 13C,15N-FILTERED NOESY-13C-HSQC' . . . 31080 1 44 '2D [F1] 13C, 15N- FILTERED NOESY' . . . 31080 1 45 '2D [F2] 13C, 15N- FILTERED NOESY' . . . 31080 1 46 '2D [F1,F2] 13C,15N-FILTERED NOESY' . . . 31080 1 47 '2D [F1,F2] 13C,15N-FILTERED TOCSY' . . . 31080 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 2 2 ALA HA H 1 4.375 0.014 . 1 . . . . A 2 ALA HA . 31080 1 2 . 1 . 1 2 2 ALA HB1 H 1 1.411 0.010 . 1 . . . . A 2 ALA HB1 . 31080 1 3 . 1 . 1 2 2 ALA HB2 H 1 1.411 0.010 . 1 . . . . A 2 ALA HB2 . 31080 1 4 . 1 . 1 2 2 ALA HB3 H 1 1.411 0.010 . 1 . . . . A 2 ALA HB3 . 31080 1 5 . 1 . 1 2 2 ALA C C 13 177.149 0.000 . 1 . . . . A 2 ALA C . 31080 1 6 . 1 . 1 2 2 ALA CA C 13 52.712 0.018 . 1 . . . . A 2 ALA CA . 31080 1 7 . 1 . 1 2 2 ALA CB C 13 19.143 0.072 . 1 . . . . A 2 ALA CB . 31080 1 8 . 1 . 1 3 3 ASP H H 1 8.451 0.025 . 1 . . . . A 3 ASP H . 31080 1 9 . 1 . 1 3 3 ASP HA H 1 4.540 0.010 . 1 . . . . A 3 ASP HA . 31080 1 10 . 1 . 1 3 3 ASP HB2 H 1 2.710 0.010 . 2 . . . . A 3 ASP HB2 . 31080 1 11 . 1 . 1 3 3 ASP HB3 H 1 2.614 0.000 . 2 . . . . A 3 ASP HB3 . 31080 1 12 . 1 . 1 3 3 ASP C C 13 176.435 0.000 . 1 . . . . A 3 ASP C . 31080 1 13 . 1 . 1 3 3 ASP CA C 13 54.768 0.019 . 1 . . . . A 3 ASP CA . 31080 1 14 . 1 . 1 3 3 ASP CB C 13 41.066 0.034 . 1 . . . . A 3 ASP CB . 31080 1 15 . 1 . 1 3 3 ASP N N 15 120.310 0.059 . 1 . . . . A 3 ASP N . 31080 1 16 . 1 . 1 4 4 GLU H H 1 8.420 0.019 . 1 . . . . A 4 GLU H . 31080 1 17 . 1 . 1 4 4 GLU HA H 1 4.260 0.008 . 1 . . . . A 4 GLU HA . 31080 1 18 . 1 . 1 4 4 GLU HB2 H 1 2.052 0.008 . 2 . . . . A 4 GLU HB2 . 31080 1 19 . 1 . 1 4 4 GLU HB3 H 1 1.963 0.009 . 2 . . . . A 4 GLU HB3 . 31080 1 20 . 1 . 1 4 4 GLU HG2 H 1 2.281 0.000 . 1 . . . . A 4 GLU HG2 . 31080 1 21 . 1 . 1 4 4 GLU C C 13 176.465 0.003 . 1 . . . . A 4 GLU C . 31080 1 22 . 1 . 1 4 4 GLU CA C 13 56.771 0.040 . 1 . . . . A 4 GLU CA . 31080 1 23 . 1 . 1 4 4 GLU CB C 13 30.380 0.039 . 1 . . . . A 4 GLU CB . 31080 1 24 . 1 . 1 4 4 GLU CG C 13 36.336 0.017 . 1 . . . . A 4 GLU CG . 31080 1 25 . 1 . 1 4 4 GLU N N 15 120.806 0.089 . 1 . . . . A 4 GLU N . 31080 1 26 . 1 . 1 5 5 GLU H H 1 8.360 0.023 . 1 . . . . A 5 GLU H . 31080 1 27 . 1 . 1 5 5 GLU HA H 1 4.240 0.007 . 1 . . . . A 5 GLU HA . 31080 1 28 . 1 . 1 5 5 GLU HB2 H 1 2.052 0.008 . 2 . . . . A 5 GLU HB2 . 31080 1 29 . 1 . 1 5 5 GLU HB3 H 1 1.961 0.006 . 2 . . . . A 5 GLU HB3 . 31080 1 30 . 1 . 1 5 5 GLU HG2 H 1 2.254 0.000 . 1 . . . . A 5 GLU HG2 . 31080 1 31 . 1 . 1 5 5 GLU C C 13 176.196 0.005 . 1 . . . . A 5 GLU C . 31080 1 32 . 1 . 1 5 5 GLU CA C 13 56.507 0.024 . 1 . . . . A 5 GLU CA . 31080 1 33 . 1 . 1 5 5 GLU CB C 13 30.362 0.046 . 1 . . . . A 5 GLU CB . 31080 1 34 . 1 . 1 5 5 GLU CG C 13 36.377 0.001 . 1 . . . . A 5 GLU CG . 31080 1 35 . 1 . 1 5 5 GLU N N 15 122.025 0.039 . 1 . . . . A 5 GLU N . 31080 1 36 . 1 . 1 6 6 LYS H H 1 8.245 0.021 . 1 . . . . A 6 LYS H . 31080 1 37 . 1 . 1 6 6 LYS HA H 1 4.294 0.012 . 1 . . . . A 6 LYS HA . 31080 1 38 . 1 . 1 6 6 LYS HB2 H 1 1.841 0.010 . 2 . . . . A 6 LYS HB2 . 31080 1 39 . 1 . 1 6 6 LYS HB3 H 1 1.746 0.016 . 2 . . . . A 6 LYS HB3 . 31080 1 40 . 1 . 1 6 6 LYS HG2 H 1 1.476 0.000 . 1 . . . . A 6 LYS HG2 . 31080 1 41 . 1 . 1 6 6 LYS HE2 H 1 3.036 0.000 . 1 . . . . A 6 LYS HE2 . 31080 1 42 . 1 . 1 6 6 LYS C C 13 176.329 0.023 . 1 . . . . A 6 LYS C . 31080 1 43 . 1 . 1 6 6 LYS CA C 13 56.338 0.026 . 1 . . . . A 6 LYS CA . 31080 1 44 . 1 . 1 6 6 LYS CB C 13 32.751 0.043 . 1 . . . . A 6 LYS CB . 31080 1 45 . 1 . 1 6 6 LYS CG C 13 24.680 0.018 . 1 . . . . A 6 LYS CG . 31080 1 46 . 1 . 1 6 6 LYS CD C 13 29.115 0.000 . 1 . . . . A 6 LYS CD . 31080 1 47 . 1 . 1 6 6 LYS CE C 13 42.213 0.021 . 1 . . . . A 6 LYS CE . 31080 1 48 . 1 . 1 6 6 LYS N N 15 123.510 0.050 . 1 . . . . A 6 LYS N . 31080 1 49 . 1 . 1 7 7 LEU H H 1 8.535 0.023 . 1 . . . . A 7 LEU H . 31080 1 50 . 1 . 1 7 7 LEU HA H 1 4.608 0.006 . 1 . . . . A 7 LEU HA . 31080 1 51 . 1 . 1 7 7 LEU HB2 H 1 1.813 0.010 . 2 . . . . A 7 LEU HB2 . 31080 1 52 . 1 . 1 7 7 LEU HB3 H 1 1.412 0.012 . 2 . . . . A 7 LEU HB3 . 31080 1 53 . 1 . 1 7 7 LEU HD11 H 1 0.797 0.000 . 2 . . . . A 7 LEU HD11 . 31080 1 54 . 1 . 1 7 7 LEU HD12 H 1 0.797 0.000 . 2 . . . . A 7 LEU HD12 . 31080 1 55 . 1 . 1 7 7 LEU HD13 H 1 0.797 0.000 . 2 . . . . A 7 LEU HD13 . 31080 1 56 . 1 . 1 7 7 LEU HD21 H 1 1.054 0.000 . 2 . . . . A 7 LEU HD21 . 31080 1 57 . 1 . 1 7 7 LEU HD22 H 1 1.054 0.000 . 2 . . . . A 7 LEU HD22 . 31080 1 58 . 1 . 1 7 7 LEU HD23 H 1 1.054 0.000 . 2 . . . . A 7 LEU HD23 . 31080 1 59 . 1 . 1 7 7 LEU C C 13 174.186 0.000 . 1 . . . . A 7 LEU C . 31080 1 60 . 1 . 1 7 7 LEU CA C 13 52.734 0.034 . 1 . . . . A 7 LEU CA . 31080 1 61 . 1 . 1 7 7 LEU CB C 13 42.149 0.016 . 1 . . . . A 7 LEU CB . 31080 1 62 . 1 . 1 7 7 LEU CD2 C 13 23.548 0.077 . 1 . . . . A 7 LEU CD2 . 31080 1 63 . 1 . 1 7 7 LEU N N 15 124.996 0.050 . 1 . . . . A 7 LEU N . 31080 1 64 . 1 . 1 8 8 PRO HA H 1 4.846 0.000 . 1 . . . . A 8 PRO HA . 31080 1 65 . 1 . 1 8 8 PRO HB2 H 1 2.589 0.000 . 1 . . . . A 8 PRO HB2 . 31080 1 66 . 1 . 1 8 8 PRO HG2 H 1 2.239 0.000 . 1 . . . . A 8 PRO HG2 . 31080 1 67 . 1 . 1 8 8 PRO HD2 H 1 3.519 0.000 . 1 . . . . A 8 PRO HD2 . 31080 1 68 . 1 . 1 9 9 PRO HA H 1 4.374 0.000 . 1 . . . . A 9 PRO HA . 31080 1 69 . 1 . 1 9 9 PRO HB2 H 1 2.367 0.000 . 2 . . . . A 9 PRO HB2 . 31080 1 70 . 1 . 1 9 9 PRO HB3 H 1 1.916 0.018 . 2 . . . . A 9 PRO HB3 . 31080 1 71 . 1 . 1 9 9 PRO HG2 H 1 2.081 0.000 . 2 . . . . A 9 PRO HG2 . 31080 1 72 . 1 . 1 9 9 PRO HG3 H 1 2.176 0.000 . 2 . . . . A 9 PRO HG3 . 31080 1 73 . 1 . 1 9 9 PRO HD2 H 1 3.665 0.000 . 2 . . . . A 9 PRO HD2 . 31080 1 74 . 1 . 1 9 9 PRO HD3 H 1 3.929 0.000 . 2 . . . . A 9 PRO HD3 . 31080 1 75 . 1 . 1 9 9 PRO C C 13 177.013 0.001 . 1 . . . . A 9 PRO C . 31080 1 76 . 1 . 1 9 9 PRO CA C 13 64.360 0.049 . 1 . . . . A 9 PRO CA . 31080 1 77 . 1 . 1 9 9 PRO CB C 13 31.979 0.043 . 1 . . . . A 9 PRO CB . 31080 1 78 . 1 . 1 9 9 PRO CG C 13 27.688 0.105 . 1 . . . . A 9 PRO CG . 31080 1 79 . 1 . 1 9 9 PRO CD C 13 50.509 0.010 . 1 . . . . A 9 PRO CD . 31080 1 80 . 1 . 1 10 10 GLY H H 1 8.710 0.024 . 1 . . . . A 10 GLY H . 31080 1 81 . 1 . 1 10 10 GLY HA2 H 1 4.014 0.006 . 2 . . . . A 10 GLY HA2 . 31080 1 82 . 1 . 1 10 10 GLY HA3 H 1 3.176 0.017 . 2 . . . . A 10 GLY HA3 . 31080 1 83 . 1 . 1 10 10 GLY C C 13 172.861 0.009 . 1 . . . . A 10 GLY C . 31080 1 84 . 1 . 1 10 10 GLY CA C 13 45.007 0.056 . 1 . . . . A 10 GLY CA . 31080 1 85 . 1 . 1 10 10 GLY N N 15 111.842 0.061 . 1 . . . . A 10 GLY N . 31080 1 86 . 1 . 1 11 11 TRP H H 1 7.395 0.026 . 1 . . . . A 11 TRP H . 31080 1 87 . 1 . 1 11 11 TRP HA H 1 5.231 0.011 . 1 . . . . A 11 TRP HA . 31080 1 88 . 1 . 1 11 11 TRP HB2 H 1 3.253 0.011 . 2 . . . . A 11 TRP HB2 . 31080 1 89 . 1 . 1 11 11 TRP HB3 H 1 2.974 0.006 . 2 . . . . A 11 TRP HB3 . 31080 1 90 . 1 . 1 11 11 TRP HD1 H 1 6.959 0.009 . 1 . . . . A 11 TRP HD1 . 31080 1 91 . 1 . 1 11 11 TRP HE1 H 1 10.452 0.026 . 1 . . . . A 11 TRP HE1 . 31080 1 92 . 1 . 1 11 11 TRP HE3 H 1 7.387 0.000 . 1 . . . . A 11 TRP HE3 . 31080 1 93 . 1 . 1 11 11 TRP HZ2 H 1 7.421 0.000 . 1 . . . . A 11 TRP HZ2 . 31080 1 94 . 1 . 1 11 11 TRP HH2 H 1 6.985 0.000 . 1 . . . . A 11 TRP HH2 . 31080 1 95 . 1 . 1 11 11 TRP C C 13 176.354 0.006 . 1 . . . . A 11 TRP C . 31080 1 96 . 1 . 1 11 11 TRP CA C 13 57.307 0.035 . 1 . . . . A 11 TRP CA . 31080 1 97 . 1 . 1 11 11 TRP CB C 13 32.347 0.023 . 1 . . . . A 11 TRP CB . 31080 1 98 . 1 . 1 11 11 TRP CD1 C 13 127.800 0.000 . 1 . . . . A 11 TRP CD1 . 31080 1 99 . 1 . 1 11 11 TRP CE3 C 13 120.404 0.000 . 1 . . . . A 11 TRP CE3 . 31080 1 100 . 1 . 1 11 11 TRP CZ2 C 13 114.902 0.000 . 1 . . . . A 11 TRP CZ2 . 31080 1 101 . 1 . 1 11 11 TRP N N 15 117.547 0.065 . 1 . . . . A 11 TRP N . 31080 1 102 . 1 . 1 11 11 TRP NE1 N 15 129.247 0.028 . 1 . . . . A 11 TRP NE1 . 31080 1 103 . 1 . 1 12 12 GLU H H 1 9.775 0.025 . 1 . . . . A 12 GLU H . 31080 1 104 . 1 . 1 12 12 GLU HA H 1 4.856 0.011 . 1 . . . . A 12 GLU HA . 31080 1 105 . 1 . 1 12 12 GLU HB2 H 1 2.270 0.013 . 2 . . . . A 12 GLU HB2 . 31080 1 106 . 1 . 1 12 12 GLU HB3 H 1 2.205 0.001 . 2 . . . . A 12 GLU HB3 . 31080 1 107 . 1 . 1 12 12 GLU HG2 H 1 2.580 0.001 . 1 . . . . A 12 GLU HG2 . 31080 1 108 . 1 . 1 12 12 GLU C C 13 174.125 0.004 . 1 . . . . A 12 GLU C . 31080 1 109 . 1 . 1 12 12 GLU CA C 13 54.698 0.050 . 1 . . . . A 12 GLU CA . 31080 1 110 . 1 . 1 12 12 GLU CB C 13 34.541 0.037 . 1 . . . . A 12 GLU CB . 31080 1 111 . 1 . 1 12 12 GLU CG C 13 36.411 0.048 . 1 . . . . A 12 GLU CG . 31080 1 112 . 1 . 1 12 12 GLU N N 15 120.435 0.058 . 1 . . . . A 12 GLU N . 31080 1 113 . 1 . 1 13 13 LYS H H 1 8.831 0.024 . 1 . . . . A 13 LYS H . 31080 1 114 . 1 . 1 13 13 LYS HA H 1 4.516 0.008 . 1 . . . . A 13 LYS HA . 31080 1 115 . 1 . 1 13 13 LYS HB2 H 1 1.685 0.030 . 2 . . . . A 13 LYS HB2 . 31080 1 116 . 1 . 1 13 13 LYS HB3 H 1 1.647 0.014 . 2 . . . . A 13 LYS HB3 . 31080 1 117 . 1 . 1 13 13 LYS HG2 H 1 1.226 0.000 . 2 . . . . A 13 LYS HG2 . 31080 1 118 . 1 . 1 13 13 LYS HG3 H 1 1.102 0.000 . 2 . . . . A 13 LYS HG3 . 31080 1 119 . 1 . 1 13 13 LYS HE2 H 1 2.967 0.003 . 1 . . . . A 13 LYS HE2 . 31080 1 120 . 1 . 1 13 13 LYS C C 13 175.614 0.002 . 1 . . . . A 13 LYS C . 31080 1 121 . 1 . 1 13 13 LYS CA C 13 56.096 0.074 . 1 . . . . A 13 LYS CA . 31080 1 122 . 1 . 1 13 13 LYS CB C 13 34.005 0.051 . 1 . . . . A 13 LYS CB . 31080 1 123 . 1 . 1 13 13 LYS CG C 13 25.343 0.059 . 1 . . . . A 13 LYS CG . 31080 1 124 . 1 . 1 13 13 LYS CD C 13 29.853 0.000 . 1 . . . . A 13 LYS CD . 31080 1 125 . 1 . 1 13 13 LYS CE C 13 42.058 0.011 . 1 . . . . A 13 LYS CE . 31080 1 126 . 1 . 1 13 13 LYS N N 15 124.217 0.054 . 1 . . . . A 13 LYS N . 31080 1 127 . 1 . 1 14 14 ARG H H 1 8.696 0.023 . 1 . . . . A 14 ARG H . 31080 1 128 . 1 . 1 14 14 ARG HA H 1 4.365 0.009 . 1 . . . . A 14 ARG HA . 31080 1 129 . 1 . 1 14 14 ARG HB2 H 1 1.175 0.019 . 2 . . . . A 14 ARG HB2 . 31080 1 130 . 1 . 1 14 14 ARG HB3 H 1 0.083 0.009 . 2 . . . . A 14 ARG HB3 . 31080 1 131 . 1 . 1 14 14 ARG HG2 H 1 1.328 0.013 . 2 . . . . A 14 ARG HG2 . 31080 1 132 . 1 . 1 14 14 ARG HG3 H 1 1.206 0.000 . 2 . . . . A 14 ARG HG3 . 31080 1 133 . 1 . 1 14 14 ARG HD2 H 1 2.775 0.017 . 2 . . . . A 14 ARG HD2 . 31080 1 134 . 1 . 1 14 14 ARG HD3 H 1 2.960 0.014 . 2 . . . . A 14 ARG HD3 . 31080 1 135 . 1 . 1 14 14 ARG HE H 1 6.961 0.021 . 1 . . . . A 14 ARG HE . 31080 1 136 . 1 . 1 14 14 ARG HH21 H 1 6.400 0.000 . 1 . . . . A 14 ARG HH21 . 31080 1 137 . 1 . 1 14 14 ARG C C 13 173.041 0.009 . 1 . . . . A 14 ARG C . 31080 1 138 . 1 . 1 14 14 ARG CA C 13 54.064 0.102 . 1 . . . . A 14 ARG CA . 31080 1 139 . 1 . 1 14 14 ARG CB C 13 34.205 0.044 . 1 . . . . A 14 ARG CB . 31080 1 140 . 1 . 1 14 14 ARG CG C 13 28.038 0.031 . 1 . . . . A 14 ARG CG . 31080 1 141 . 1 . 1 14 14 ARG CD C 13 43.259 0.117 . 1 . . . . A 14 ARG CD . 31080 1 142 . 1 . 1 14 14 ARG CZ C 13 159.102 0.000 . 1 . . . . A 14 ARG CZ . 31080 1 143 . 1 . 1 14 14 ARG N N 15 126.219 0.068 . 1 . . . . A 14 ARG N . 31080 1 144 . 1 . 1 14 14 ARG NE N 15 83.831 0.051 . 1 . . . . A 14 ARG NE . 31080 1 145 . 1 . 1 14 14 ARG NH2 N 15 71.869 0.000 . 1 . . . . A 14 ARG NH2 . 31080 1 146 . 1 . 1 15 15 MET H H 1 8.066 0.025 . 1 . . . . A 15 MET H . 31080 1 147 . 1 . 1 15 15 MET HA H 1 4.941 0.008 . 1 . . . . A 15 MET HA . 31080 1 148 . 1 . 1 15 15 MET HB2 H 1 1.789 0.010 . 1 . . . . A 15 MET HB2 . 31080 1 149 . 1 . 1 15 15 MET HG2 H 1 2.456 0.002 . 2 . . . . A 15 MET HG2 . 31080 1 150 . 1 . 1 15 15 MET HG3 H 1 2.333 0.000 . 2 . . . . A 15 MET HG3 . 31080 1 151 . 1 . 1 15 15 MET HE1 H 1 2.029 0.000 . 1 . . . . A 15 MET HE1 . 31080 1 152 . 1 . 1 15 15 MET HE2 H 1 2.029 0.000 . 1 . . . . A 15 MET HE2 . 31080 1 153 . 1 . 1 15 15 MET HE3 H 1 2.029 0.000 . 1 . . . . A 15 MET HE3 . 31080 1 154 . 1 . 1 15 15 MET C C 13 177.170 0.006 . 1 . . . . A 15 MET C . 31080 1 155 . 1 . 1 15 15 MET CA C 13 53.902 0.062 . 1 . . . . A 15 MET CA . 31080 1 156 . 1 . 1 15 15 MET CB C 13 34.640 0.056 . 1 . . . . A 15 MET CB . 31080 1 157 . 1 . 1 15 15 MET CG C 13 31.972 0.028 . 1 . . . . A 15 MET CG . 31080 1 158 . 1 . 1 15 15 MET CE C 13 16.730 0.000 . 1 . . . . A 15 MET CE . 31080 1 159 . 1 . 1 15 15 MET N N 15 116.810 0.047 . 1 . . . . A 15 MET N . 31080 1 160 . 1 . 1 16 16 SER H H 1 9.286 0.022 . 1 . . . . A 16 SER H . 31080 1 161 . 1 . 1 16 16 SER HA H 1 4.987 0.009 . 1 . . . . A 16 SER HA . 31080 1 162 . 1 . 1 16 16 SER HB2 H 1 4.272 0.008 . 2 . . . . A 16 SER HB2 . 31080 1 163 . 1 . 1 16 16 SER HB3 H 1 4.401 0.000 . 2 . . . . A 16 SER HB3 . 31080 1 164 . 1 . 1 16 16 SER CA C 13 57.736 0.018 . 1 . . . . A 16 SER CA . 31080 1 165 . 1 . 1 16 16 SER CB C 13 63.792 0.028 . 1 . . . . A 16 SER CB . 31080 1 166 . 1 . 1 16 16 SER N N 15 120.868 0.054 . 1 . . . . A 16 SER N . 31080 1 167 . 1 . 1 17 17 ARG H H 1 9.295 0.000 . 1 . . . . A 17 ARG H . 31080 1 168 . 1 . 1 17 17 ARG HA H 1 4.086 0.018 . 1 . . . . A 17 ARG HA . 31080 1 169 . 1 . 1 17 17 ARG HB2 H 1 1.997 0.000 . 1 . . . . A 17 ARG HB2 . 31080 1 170 . 1 . 1 17 17 ARG HE H 1 8.313 0.004 . 1 . . . . A 17 ARG HE . 31080 1 171 . 1 . 1 17 17 ARG C C 13 178.290 0.000 . 1 . . . . A 17 ARG C . 31080 1 172 . 1 . 1 17 17 ARG CA C 13 58.594 0.087 . 1 . . . . A 17 ARG CA . 31080 1 173 . 1 . 1 17 17 ARG CB C 13 30.423 0.050 . 1 . . . . A 17 ARG CB . 31080 1 174 . 1 . 1 17 17 ARG CG C 13 26.735 0.038 . 1 . . . . A 17 ARG CG . 31080 1 175 . 1 . 1 17 17 ARG CD C 13 43.360 0.005 . 1 . . . . A 17 ARG CD . 31080 1 176 . 1 . 1 17 17 ARG N N 15 130.880 0.000 . 1 . . . . A 17 ARG N . 31080 1 177 . 1 . 1 17 17 ARG NE N 15 85.521 0.066 . 1 . . . . A 17 ARG NE . 31080 1 178 . 1 . 1 18 18 SER H H 1 8.648 0.024 . 1 . . . . A 18 SER H . 31080 1 179 . 1 . 1 18 18 SER HA H 1 4.423 0.009 . 1 . . . . A 18 SER HA . 31080 1 180 . 1 . 1 18 18 SER HB2 H 1 3.903 0.000 . 2 . . . . A 18 SER HB2 . 31080 1 181 . 1 . 1 18 18 SER HB3 H 1 4.066 0.000 . 2 . . . . A 18 SER HB3 . 31080 1 182 . 1 . 1 18 18 SER C C 13 175.847 0.042 . 1 . . . . A 18 SER C . 31080 1 183 . 1 . 1 18 18 SER CA C 13 60.137 0.009 . 1 . . . . A 18 SER CA . 31080 1 184 . 1 . 1 18 18 SER CB C 13 63.519 0.048 . 1 . . . . A 18 SER CB . 31080 1 185 . 1 . 1 18 18 SER N N 15 112.997 0.069 . 1 . . . . A 18 SER N . 31080 1 186 . 1 . 1 19 19 SER H H 1 7.917 0.022 . 1 . . . . A 19 SER H . 31080 1 187 . 1 . 1 19 19 SER HA H 1 4.757 0.008 . 1 . . . . A 19 SER HA . 31080 1 188 . 1 . 1 19 19 SER HB2 H 1 4.035 0.008 . 2 . . . . A 19 SER HB2 . 31080 1 189 . 1 . 1 19 19 SER HB3 H 1 3.893 0.000 . 2 . . . . A 19 SER HB3 . 31080 1 190 . 1 . 1 19 19 SER C C 13 175.863 0.000 . 1 . . . . A 19 SER C . 31080 1 191 . 1 . 1 19 19 SER CA C 13 58.332 0.068 . 1 . . . . A 19 SER CA . 31080 1 192 . 1 . 1 19 19 SER CB C 13 66.654 0.046 . 1 . . . . A 19 SER CB . 31080 1 193 . 1 . 1 19 19 SER N N 15 112.676 0.071 . 1 . . . . A 19 SER N . 31080 1 194 . 1 . 1 20 20 GLY H H 1 7.950 0.024 . 1 . . . . A 20 GLY H . 31080 1 195 . 1 . 1 20 20 GLY HA2 H 1 4.173 0.009 . 2 . . . . A 20 GLY HA2 . 31080 1 196 . 1 . 1 20 20 GLY HA3 H 1 3.940 0.013 . 2 . . . . A 20 GLY HA3 . 31080 1 197 . 1 . 1 20 20 GLY C C 13 173.141 0.007 . 1 . . . . A 20 GLY C . 31080 1 198 . 1 . 1 20 20 GLY CA C 13 46.437 0.060 . 1 . . . . A 20 GLY CA . 31080 1 199 . 1 . 1 20 20 GLY N N 15 112.396 0.044 . 1 . . . . A 20 GLY N . 31080 1 200 . 1 . 1 21 21 ARG H H 1 7.608 0.027 . 1 . . . . A 21 ARG H . 31080 1 201 . 1 . 1 21 21 ARG HA H 1 4.432 0.007 . 1 . . . . A 21 ARG HA . 31080 1 202 . 1 . 1 21 21 ARG HB2 H 1 1.782 0.002 . 2 . . . . A 21 ARG HB2 . 31080 1 203 . 1 . 1 21 21 ARG HB3 H 1 2.066 0.014 . 2 . . . . A 21 ARG HB3 . 31080 1 204 . 1 . 1 21 21 ARG HG2 H 1 1.682 0.000 . 2 . . . . A 21 ARG HG2 . 31080 1 205 . 1 . 1 21 21 ARG HG3 H 1 1.783 0.000 . 2 . . . . A 21 ARG HG3 . 31080 1 206 . 1 . 1 21 21 ARG HD2 H 1 2.668 0.009 . 2 . . . . A 21 ARG HD2 . 31080 1 207 . 1 . 1 21 21 ARG HD3 H 1 2.866 0.008 . 2 . . . . A 21 ARG HD3 . 31080 1 208 . 1 . 1 21 21 ARG HE H 1 6.672 0.022 . 1 . . . . A 21 ARG HE . 31080 1 209 . 1 . 1 21 21 ARG HH21 H 1 6.111 0.000 . 1 . . . . A 21 ARG HH21 . 31080 1 210 . 1 . 1 21 21 ARG C C 13 176.003 0.002 . 1 . . . . A 21 ARG C . 31080 1 211 . 1 . 1 21 21 ARG CA C 13 56.416 0.014 . 1 . . . . A 21 ARG CA . 31080 1 212 . 1 . 1 21 21 ARG CB C 13 32.947 0.054 . 1 . . . . A 21 ARG CB . 31080 1 213 . 1 . 1 21 21 ARG CG C 13 27.188 0.047 . 1 . . . . A 21 ARG CG . 31080 1 214 . 1 . 1 21 21 ARG CD C 13 43.442 0.017 . 1 . . . . A 21 ARG CD . 31080 1 215 . 1 . 1 21 21 ARG CZ C 13 158.885 0.000 . 1 . . . . A 21 ARG CZ . 31080 1 216 . 1 . 1 21 21 ARG N N 15 119.465 0.059 . 1 . . . . A 21 ARG N . 31080 1 217 . 1 . 1 21 21 ARG NE N 15 83.731 0.051 . 1 . . . . A 21 ARG NE . 31080 1 218 . 1 . 1 22 22 VAL H H 1 8.470 0.025 . 1 . . . . A 22 VAL H . 31080 1 219 . 1 . 1 22 22 VAL HA H 1 4.682 0.007 . 1 . . . . A 22 VAL HA . 31080 1 220 . 1 . 1 22 22 VAL HB H 1 1.977 0.010 . 1 . . . . A 22 VAL HB . 31080 1 221 . 1 . 1 22 22 VAL HG11 H 1 0.805 0.000 . 2 . . . . A 22 VAL HG11 . 31080 1 222 . 1 . 1 22 22 VAL HG12 H 1 0.805 0.000 . 2 . . . . A 22 VAL HG12 . 31080 1 223 . 1 . 1 22 22 VAL HG13 H 1 0.805 0.000 . 2 . . . . A 22 VAL HG13 . 31080 1 224 . 1 . 1 22 22 VAL HG21 H 1 1.049 0.009 . 2 . . . . A 22 VAL HG21 . 31080 1 225 . 1 . 1 22 22 VAL HG22 H 1 1.049 0.009 . 2 . . . . A 22 VAL HG22 . 31080 1 226 . 1 . 1 22 22 VAL HG23 H 1 1.049 0.009 . 2 . . . . A 22 VAL HG23 . 31080 1 227 . 1 . 1 22 22 VAL C C 13 175.268 0.004 . 1 . . . . A 22 VAL C . 31080 1 228 . 1 . 1 22 22 VAL CA C 13 62.462 0.073 . 1 . . . . A 22 VAL CA . 31080 1 229 . 1 . 1 22 22 VAL CB C 13 33.044 0.046 . 1 . . . . A 22 VAL CB . 31080 1 230 . 1 . 1 22 22 VAL CG1 C 13 21.462 0.000 . 2 . . . . A 22 VAL CG1 . 31080 1 231 . 1 . 1 22 22 VAL CG2 C 13 22.209 0.026 . 2 . . . . A 22 VAL CG2 . 31080 1 232 . 1 . 1 22 22 VAL N N 15 124.240 0.075 . 1 . . . . A 22 VAL N . 31080 1 233 . 1 . 1 23 23 TYR H H 1 8.657 0.027 . 1 . . . . A 23 TYR H . 31080 1 234 . 1 . 1 23 23 TYR HA H 1 4.892 0.008 . 1 . . . . A 23 TYR HA . 31080 1 235 . 1 . 1 23 23 TYR HB2 H 1 2.455 0.006 . 2 . . . . A 23 TYR HB2 . 31080 1 236 . 1 . 1 23 23 TYR HB3 H 1 2.779 0.011 . 2 . . . . A 23 TYR HB3 . 31080 1 237 . 1 . 1 23 23 TYR HD1 H 1 6.784 0.000 . 1 . . . . A 23 TYR HD1 . 31080 1 238 . 1 . 1 23 23 TYR HD2 H 1 6.784 0.000 . 1 . . . . A 23 TYR HD2 . 31080 1 239 . 1 . 1 23 23 TYR HE1 H 1 6.261 0.000 . 1 . . . . A 23 TYR HE1 . 31080 1 240 . 1 . 1 23 23 TYR HE2 H 1 6.261 0.000 . 1 . . . . A 23 TYR HE2 . 31080 1 241 . 1 . 1 23 23 TYR C C 13 170.806 0.006 . 1 . . . . A 23 TYR C . 31080 1 242 . 1 . 1 23 23 TYR CA C 13 55.412 0.042 . 1 . . . . A 23 TYR CA . 31080 1 243 . 1 . 1 23 23 TYR CB C 13 39.690 0.030 . 1 . . . . A 23 TYR CB . 31080 1 244 . 1 . 1 23 23 TYR CD1 C 13 133.703 0.000 . 1 . . . . A 23 TYR CD1 . 31080 1 245 . 1 . 1 23 23 TYR CD2 C 13 133.703 0.000 . 1 . . . . A 23 TYR CD2 . 31080 1 246 . 1 . 1 23 23 TYR CE1 C 13 117.858 0.000 . 1 . . . . A 23 TYR CE1 . 31080 1 247 . 1 . 1 23 23 TYR CE2 C 13 117.858 0.000 . 1 . . . . A 23 TYR CE2 . 31080 1 248 . 1 . 1 23 23 TYR N N 15 122.247 0.108 . 1 . . . . A 23 TYR N . 31080 1 249 . 1 . 1 24 24 TYR H H 1 8.904 0.025 . 1 . . . . A 24 TYR H . 31080 1 250 . 1 . 1 24 24 TYR HA H 1 5.325 0.010 . 1 . . . . A 24 TYR HA . 31080 1 251 . 1 . 1 24 24 TYR HB2 H 1 2.973 0.009 . 2 . . . . A 24 TYR HB2 . 31080 1 252 . 1 . 1 24 24 TYR HB3 H 1 2.726 0.018 . 2 . . . . A 24 TYR HB3 . 31080 1 253 . 1 . 1 24 24 TYR HD1 H 1 6.835 0.000 . 1 . . . . A 24 TYR HD1 . 31080 1 254 . 1 . 1 24 24 TYR HD2 H 1 6.835 0.000 . 1 . . . . A 24 TYR HD2 . 31080 1 255 . 1 . 1 24 24 TYR HE1 H 1 6.752 0.000 . 1 . . . . A 24 TYR HE1 . 31080 1 256 . 1 . 1 24 24 TYR HE2 H 1 6.752 0.000 . 1 . . . . A 24 TYR HE2 . 31080 1 257 . 1 . 1 24 24 TYR C C 13 174.331 0.006 . 1 . . . . A 24 TYR C . 31080 1 258 . 1 . 1 24 24 TYR CA C 13 57.388 0.033 . 1 . . . . A 24 TYR CA . 31080 1 259 . 1 . 1 24 24 TYR CB C 13 41.569 0.040 . 1 . . . . A 24 TYR CB . 31080 1 260 . 1 . 1 24 24 TYR CD1 C 13 133.786 0.000 . 1 . . . . A 24 TYR CD1 . 31080 1 261 . 1 . 1 24 24 TYR CD2 C 13 133.786 0.000 . 1 . . . . A 24 TYR CD2 . 31080 1 262 . 1 . 1 24 24 TYR CE1 C 13 117.272 0.000 . 1 . . . . A 24 TYR CE1 . 31080 1 263 . 1 . 1 24 24 TYR CE2 C 13 117.272 0.000 . 1 . . . . A 24 TYR CE2 . 31080 1 264 . 1 . 1 24 24 TYR N N 15 116.583 0.060 . 1 . . . . A 24 TYR N . 31080 1 265 . 1 . 1 25 25 PHE H H 1 9.439 0.026 . 1 . . . . A 25 PHE H . 31080 1 266 . 1 . 1 25 25 PHE HA H 1 5.675 0.010 . 1 . . . . A 25 PHE HA . 31080 1 267 . 1 . 1 25 25 PHE HB2 H 1 2.999 0.000 . 2 . . . . A 25 PHE HB2 . 31080 1 268 . 1 . 1 25 25 PHE HB3 H 1 2.567 0.010 . 2 . . . . A 25 PHE HB3 . 31080 1 269 . 1 . 1 25 25 PHE HD1 H 1 6.937 0.000 . 1 . . . . A 25 PHE HD1 . 31080 1 270 . 1 . 1 25 25 PHE HD2 H 1 6.937 0.000 . 1 . . . . A 25 PHE HD2 . 31080 1 271 . 1 . 1 25 25 PHE HE1 H 1 6.913 0.000 . 1 . . . . A 25 PHE HE1 . 31080 1 272 . 1 . 1 25 25 PHE HE2 H 1 6.913 0.000 . 1 . . . . A 25 PHE HE2 . 31080 1 273 . 1 . 1 25 25 PHE HZ H 1 7.305 0.000 . 1 . . . . A 25 PHE HZ . 31080 1 274 . 1 . 1 25 25 PHE C C 13 172.380 0.003 . 1 . . . . A 25 PHE C . 31080 1 275 . 1 . 1 25 25 PHE CA C 13 55.607 0.023 . 1 . . . . A 25 PHE CA . 31080 1 276 . 1 . 1 25 25 PHE CB C 13 44.553 0.059 . 1 . . . . A 25 PHE CB . 31080 1 277 . 1 . 1 25 25 PHE CD1 C 13 131.538 0.000 . 1 . . . . A 25 PHE CD1 . 31080 1 278 . 1 . 1 25 25 PHE CD2 C 13 131.538 0.000 . 1 . . . . A 25 PHE CD2 . 31080 1 279 . 1 . 1 25 25 PHE N N 15 124.643 0.054 . 1 . . . . A 25 PHE N . 31080 1 280 . 1 . 1 26 26 ASN H H 1 8.234 0.026 . 1 . . . . A 26 ASN H . 31080 1 281 . 1 . 1 26 26 ASN HA H 1 4.287 0.033 . 1 . . . . A 26 ASN HA . 31080 1 282 . 1 . 1 26 26 ASN HB2 H 1 -0.660 0.000 . 2 . . . . A 26 ASN HB2 . 31080 1 283 . 1 . 1 26 26 ASN HB3 H 1 2.035 0.000 . 2 . . . . A 26 ASN HB3 . 31080 1 284 . 1 . 1 26 26 ASN HD21 H 1 6.516 0.005 . 1 . . . . A 26 ASN HD21 . 31080 1 285 . 1 . 1 26 26 ASN HD22 H 1 4.235 0.000 . 1 . . . . A 26 ASN HD22 . 31080 1 286 . 1 . 1 26 26 ASN C C 13 174.613 0.007 . 1 . . . . A 26 ASN C . 31080 1 287 . 1 . 1 26 26 ASN CA C 13 50.546 0.050 . 1 . . . . A 26 ASN CA . 31080 1 288 . 1 . 1 26 26 ASN CB C 13 38.006 0.016 . 1 . . . . A 26 ASN CB . 31080 1 289 . 1 . 1 26 26 ASN N N 15 128.970 0.057 . 1 . . . . A 26 ASN N . 31080 1 290 . 1 . 1 26 26 ASN ND2 N 15 109.403 0.166 . 1 . . . . A 26 ASN ND2 . 31080 1 291 . 1 . 1 27 27 HIS H H 1 8.012 0.024 . 1 . . . . A 27 HIS H . 31080 1 292 . 1 . 1 27 27 HIS HA H 1 4.059 0.005 . 1 . . . . A 27 HIS HA . 31080 1 293 . 1 . 1 27 27 HIS HB2 H 1 3.360 0.006 . 2 . . . . A 27 HIS HB2 . 31080 1 294 . 1 . 1 27 27 HIS HB3 H 1 3.029 0.008 . 2 . . . . A 27 HIS HB3 . 31080 1 295 . 1 . 1 27 27 HIS HD1 H 1 7.020 0.000 . 1 . . . . A 27 HIS HD1 . 31080 1 296 . 1 . 1 27 27 HIS HD2 H 1 7.008 0.000 . 1 . . . . A 27 HIS HD2 . 31080 1 297 . 1 . 1 27 27 HIS C C 13 175.343 0.002 . 1 . . . . A 27 HIS C . 31080 1 298 . 1 . 1 27 27 HIS CA C 13 57.170 0.037 . 1 . . . . A 27 HIS CA . 31080 1 299 . 1 . 1 27 27 HIS CB C 13 28.938 0.036 . 1 . . . . A 27 HIS CB . 31080 1 300 . 1 . 1 27 27 HIS CD2 C 13 120.773 0.000 . 1 . . . . A 27 HIS CD2 . 31080 1 301 . 1 . 1 27 27 HIS N N 15 120.167 0.043 . 1 . . . . A 27 HIS N . 31080 1 302 . 1 . 1 28 28 ILE H H 1 8.276 0.025 . 1 . . . . A 28 ILE H . 31080 1 303 . 1 . 1 28 28 ILE HA H 1 3.856 0.012 . 1 . . . . A 28 ILE HA . 31080 1 304 . 1 . 1 28 28 ILE HB H 1 1.969 0.009 . 1 . . . . A 28 ILE HB . 31080 1 305 . 1 . 1 28 28 ILE HG12 H 1 0.972 0.003 . 2 . . . . A 28 ILE HG12 . 31080 1 306 . 1 . 1 28 28 ILE HG13 H 1 1.255 0.003 . 2 . . . . A 28 ILE HG13 . 31080 1 307 . 1 . 1 28 28 ILE HG21 H 1 0.771 0.002 . 1 . . . . A 28 ILE HG21 . 31080 1 308 . 1 . 1 28 28 ILE HG22 H 1 0.771 0.002 . 1 . . . . A 28 ILE HG22 . 31080 1 309 . 1 . 1 28 28 ILE HG23 H 1 0.771 0.002 . 1 . . . . A 28 ILE HG23 . 31080 1 310 . 1 . 1 28 28 ILE HD11 H 1 0.718 0.011 . 1 . . . . A 28 ILE HD11 . 31080 1 311 . 1 . 1 28 28 ILE HD12 H 1 0.718 0.011 . 1 . . . . A 28 ILE HD12 . 31080 1 312 . 1 . 1 28 28 ILE HD13 H 1 0.718 0.011 . 1 . . . . A 28 ILE HD13 . 31080 1 313 . 1 . 1 28 28 ILE C C 13 177.784 0.005 . 1 . . . . A 28 ILE C . 31080 1 314 . 1 . 1 28 28 ILE CA C 13 63.461 0.054 . 1 . . . . A 28 ILE CA . 31080 1 315 . 1 . 1 28 28 ILE CB C 13 37.142 0.048 . 1 . . . . A 28 ILE CB . 31080 1 316 . 1 . 1 28 28 ILE CG1 C 13 27.880 0.030 . 1 . . . . A 28 ILE CG1 . 31080 1 317 . 1 . 1 28 28 ILE CG2 C 13 17.088 0.024 . 1 . . . . A 28 ILE CG2 . 31080 1 318 . 1 . 1 28 28 ILE CD1 C 13 12.157 0.033 . 1 . . . . A 28 ILE CD1 . 31080 1 319 . 1 . 1 28 28 ILE N N 15 121.942 0.050 . 1 . . . . A 28 ILE N . 31080 1 320 . 1 . 1 29 29 THR H H 1 7.293 0.024 . 1 . . . . A 29 THR H . 31080 1 321 . 1 . 1 29 29 THR HA H 1 4.054 0.009 . 1 . . . . A 29 THR HA . 31080 1 322 . 1 . 1 29 29 THR HB H 1 4.209 0.006 . 1 . . . . A 29 THR HB . 31080 1 323 . 1 . 1 29 29 THR HG21 H 1 0.930 0.010 . 1 . . . . A 29 THR HG21 . 31080 1 324 . 1 . 1 29 29 THR HG22 H 1 0.930 0.010 . 1 . . . . A 29 THR HG22 . 31080 1 325 . 1 . 1 29 29 THR HG23 H 1 0.930 0.010 . 1 . . . . A 29 THR HG23 . 31080 1 326 . 1 . 1 29 29 THR C C 13 175.751 0.002 . 1 . . . . A 29 THR C . 31080 1 327 . 1 . 1 29 29 THR CA C 13 61.346 0.034 . 1 . . . . A 29 THR CA . 31080 1 328 . 1 . 1 29 29 THR CB C 13 69.854 0.060 . 1 . . . . A 29 THR CB . 31080 1 329 . 1 . 1 29 29 THR CG2 C 13 21.306 0.041 . 1 . . . . A 29 THR CG2 . 31080 1 330 . 1 . 1 29 29 THR N N 15 107.883 0.056 . 1 . . . . A 29 THR N . 31080 1 331 . 1 . 1 30 30 ASN H H 1 7.955 0.024 . 1 . . . . A 30 ASN H . 31080 1 332 . 1 . 1 30 30 ASN HA H 1 4.229 0.008 . 1 . . . . A 30 ASN HA . 31080 1 333 . 1 . 1 30 30 ASN HB2 H 1 3.135 0.011 . 2 . . . . A 30 ASN HB2 . 31080 1 334 . 1 . 1 30 30 ASN HB3 H 1 2.856 0.011 . 2 . . . . A 30 ASN HB3 . 31080 1 335 . 1 . 1 30 30 ASN HD21 H 1 7.420 0.028 . 1 . . . . A 30 ASN HD21 . 31080 1 336 . 1 . 1 30 30 ASN HD22 H 1 6.732 0.025 . 1 . . . . A 30 ASN HD22 . 31080 1 337 . 1 . 1 30 30 ASN C C 13 173.088 0.008 . 1 . . . . A 30 ASN C . 31080 1 338 . 1 . 1 30 30 ASN CA C 13 54.981 0.077 . 1 . . . . A 30 ASN CA . 31080 1 339 . 1 . 1 30 30 ASN CB C 13 37.486 0.042 . 1 . . . . A 30 ASN CB . 31080 1 340 . 1 . 1 30 30 ASN N N 15 118.190 0.049 . 1 . . . . A 30 ASN N . 31080 1 341 . 1 . 1 30 30 ASN ND2 N 15 112.050 0.159 . 1 . . . . A 30 ASN ND2 . 31080 1 342 . 1 . 1 31 31 ALA H H 1 7.105 0.025 . 1 . . . . A 31 ALA H . 31080 1 343 . 1 . 1 31 31 ALA HA H 1 4.503 0.010 . 1 . . . . A 31 ALA HA . 31080 1 344 . 1 . 1 31 31 ALA HB1 H 1 1.258 0.007 . 1 . . . . A 31 ALA HB1 . 31080 1 345 . 1 . 1 31 31 ALA HB2 H 1 1.258 0.007 . 1 . . . . A 31 ALA HB2 . 31080 1 346 . 1 . 1 31 31 ALA HB3 H 1 1.258 0.007 . 1 . . . . A 31 ALA HB3 . 31080 1 347 . 1 . 1 31 31 ALA C C 13 175.571 0.002 . 1 . . . . A 31 ALA C . 31080 1 348 . 1 . 1 31 31 ALA CA C 13 52.039 0.025 . 1 . . . . A 31 ALA CA . 31080 1 349 . 1 . 1 31 31 ALA CB C 13 21.047 0.026 . 1 . . . . A 31 ALA CB . 31080 1 350 . 1 . 1 31 31 ALA N N 15 121.244 0.052 . 1 . . . . A 31 ALA N . 31080 1 351 . 1 . 1 32 32 SER H H 1 8.305 0.025 . 1 . . . . A 32 SER H . 31080 1 352 . 1 . 1 32 32 SER HA H 1 6.075 0.017 . 1 . . . . A 32 SER HA . 31080 1 353 . 1 . 1 32 32 SER HB2 H 1 3.994 0.003 . 2 . . . . A 32 SER HB2 . 31080 1 354 . 1 . 1 32 32 SER HB3 H 1 3.915 0.010 . 2 . . . . A 32 SER HB3 . 31080 1 355 . 1 . 1 32 32 SER C C 13 174.034 0.005 . 1 . . . . A 32 SER C . 31080 1 356 . 1 . 1 32 32 SER CA C 13 56.136 0.069 . 1 . . . . A 32 SER CA . 31080 1 357 . 1 . 1 32 32 SER CB C 13 67.251 0.026 . 1 . . . . A 32 SER CB . 31080 1 358 . 1 . 1 32 32 SER N N 15 112.703 0.060 . 1 . . . . A 32 SER N . 31080 1 359 . 1 . 1 33 33 GLN H H 1 9.444 0.025 . 1 . . . . A 33 GLN H . 31080 1 360 . 1 . 1 33 33 GLN HA H 1 4.873 0.013 . 1 . . . . A 33 GLN HA . 31080 1 361 . 1 . 1 33 33 GLN HB2 H 1 2.267 0.021 . 2 . . . . A 33 GLN HB2 . 31080 1 362 . 1 . 1 33 33 GLN HB3 H 1 2.736 0.000 . 2 . . . . A 33 GLN HB3 . 31080 1 363 . 1 . 1 33 33 GLN HG2 H 1 2.553 0.000 . 1 . . . . A 33 GLN HG2 . 31080 1 364 . 1 . 1 33 33 GLN HE21 H 1 7.541 0.000 . 1 . . . . A 33 GLN HE21 . 31080 1 365 . 1 . 1 33 33 GLN HE22 H 1 6.620 0.031 . 1 . . . . A 33 GLN HE22 . 31080 1 366 . 1 . 1 33 33 GLN C C 13 174.571 0.008 . 1 . . . . A 33 GLN C . 31080 1 367 . 1 . 1 33 33 GLN CA C 13 54.638 0.070 . 1 . . . . A 33 GLN CA . 31080 1 368 . 1 . 1 33 33 GLN CB C 13 31.723 0.083 . 1 . . . . A 33 GLN CB . 31080 1 369 . 1 . 1 33 33 GLN CG C 13 31.577 0.000 . 1 . . . . A 33 GLN CG . 31080 1 370 . 1 . 1 33 33 GLN N N 15 115.931 0.061 . 1 . . . . A 33 GLN N . 31080 1 371 . 1 . 1 33 33 GLN NE2 N 15 113.131 0.031 . 1 . . . . A 33 GLN NE2 . 31080 1 372 . 1 . 1 34 34 TRP H H 1 8.853 0.025 . 1 . . . . A 34 TRP H . 31080 1 373 . 1 . 1 34 34 TRP HA H 1 4.949 0.008 . 1 . . . . A 34 TRP HA . 31080 1 374 . 1 . 1 34 34 TRP HB2 H 1 3.552 0.007 . 2 . . . . A 34 TRP HB2 . 31080 1 375 . 1 . 1 34 34 TRP HB3 H 1 3.177 0.005 . 2 . . . . A 34 TRP HB3 . 31080 1 376 . 1 . 1 34 34 TRP HD1 H 1 7.397 0.010 . 1 . . . . A 34 TRP HD1 . 31080 1 377 . 1 . 1 34 34 TRP HE1 H 1 9.600 0.004 . 1 . . . . A 34 TRP HE1 . 31080 1 378 . 1 . 1 34 34 TRP HE3 H 1 8.212 0.000 . 1 . . . . A 34 TRP HE3 . 31080 1 379 . 1 . 1 34 34 TRP HZ2 H 1 7.257 0.000 . 1 . . . . A 34 TRP HZ2 . 31080 1 380 . 1 . 1 34 34 TRP HZ3 H 1 6.848 0.000 . 1 . . . . A 34 TRP HZ3 . 31080 1 381 . 1 . 1 34 34 TRP HH2 H 1 6.941 0.000 . 1 . . . . A 34 TRP HH2 . 31080 1 382 . 1 . 1 34 34 TRP C C 13 177.457 0.005 . 1 . . . . A 34 TRP C . 31080 1 383 . 1 . 1 34 34 TRP CA C 13 59.381 0.069 . 1 . . . . A 34 TRP CA . 31080 1 384 . 1 . 1 34 34 TRP CB C 13 31.072 0.043 . 1 . . . . A 34 TRP CB . 31080 1 385 . 1 . 1 34 34 TRP CD1 C 13 127.782 0.000 . 1 . . . . A 34 TRP CD1 . 31080 1 386 . 1 . 1 34 34 TRP CZ2 C 13 115.701 0.000 . 1 . . . . A 34 TRP CZ2 . 31080 1 387 . 1 . 1 34 34 TRP N N 15 121.555 0.089 . 1 . . . . A 34 TRP N . 31080 1 388 . 1 . 1 34 34 TRP NE1 N 15 128.634 0.010 . 1 . . . . A 34 TRP NE1 . 31080 1 389 . 1 . 1 35 35 GLU H H 1 8.299 0.026 . 1 . . . . A 35 GLU H . 31080 1 390 . 1 . 1 35 35 GLU HA H 1 4.324 0.015 . 1 . . . . A 35 GLU HA . 31080 1 391 . 1 . 1 35 35 GLU HB2 H 1 1.945 0.008 . 2 . . . . A 35 GLU HB2 . 31080 1 392 . 1 . 1 35 35 GLU HB3 H 1 1.847 0.008 . 2 . . . . A 35 GLU HB3 . 31080 1 393 . 1 . 1 35 35 GLU HG2 H 1 2.366 0.000 . 2 . . . . A 35 GLU HG2 . 31080 1 394 . 1 . 1 35 35 GLU HG3 H 1 2.282 0.013 . 2 . . . . A 35 GLU HG3 . 31080 1 395 . 1 . 1 35 35 GLU C C 13 175.872 0.002 . 1 . . . . A 35 GLU C . 31080 1 396 . 1 . 1 35 35 GLU CA C 13 56.466 0.025 . 1 . . . . A 35 GLU CA . 31080 1 397 . 1 . 1 35 35 GLU CB C 13 30.028 0.025 . 1 . . . . A 35 GLU CB . 31080 1 398 . 1 . 1 35 35 GLU CG C 13 36.515 0.011 . 1 . . . . A 35 GLU CG . 31080 1 399 . 1 . 1 35 35 GLU N N 15 117.091 0.066 . 1 . . . . A 35 GLU N . 31080 1 400 . 1 . 1 36 36 ARG H H 1 8.457 0.025 . 1 . . . . A 36 ARG H . 31080 1 401 . 1 . 1 36 36 ARG HA H 1 2.719 0.009 . 1 . . . . A 36 ARG HA . 31080 1 402 . 1 . 1 36 36 ARG HB2 H 1 1.391 0.008 . 1 . . . . A 36 ARG HB2 . 31080 1 403 . 1 . 1 36 36 ARG HG2 H 1 1.197 0.001 . 2 . . . . A 36 ARG HG2 . 31080 1 404 . 1 . 1 36 36 ARG HG3 H 1 0.953 0.001 . 2 . . . . A 36 ARG HG3 . 31080 1 405 . 1 . 1 36 36 ARG HD2 H 1 3.014 0.015 . 2 . . . . A 36 ARG HD2 . 31080 1 406 . 1 . 1 36 36 ARG HD3 H 1 3.180 0.000 . 2 . . . . A 36 ARG HD3 . 31080 1 407 . 1 . 1 36 36 ARG HE H 1 7.222 0.001 . 1 . . . . A 36 ARG HE . 31080 1 408 . 1 . 1 36 36 ARG C C 13 174.638 0.000 . 1 . . . . A 36 ARG C . 31080 1 409 . 1 . 1 36 36 ARG CA C 13 54.148 0.061 . 1 . . . . A 36 ARG CA . 31080 1 410 . 1 . 1 36 36 ARG CB C 13 29.871 0.015 . 1 . . . . A 36 ARG CB . 31080 1 411 . 1 . 1 36 36 ARG CD C 13 43.389 0.050 . 1 . . . . A 36 ARG CD . 31080 1 412 . 1 . 1 36 36 ARG N N 15 125.400 0.098 . 1 . . . . A 36 ARG N . 31080 1 413 . 1 . 1 36 36 ARG NE N 15 85.410 0.147 . 1 . . . . A 36 ARG NE . 31080 1 414 . 1 . 1 37 37 PRO HA H 1 3.865 0.000 . 1 . . . . A 37 PRO HA . 31080 1 415 . 1 . 1 37 37 PRO HB2 H 1 0.807 0.000 . 2 . . . . A 37 PRO HB2 . 31080 1 416 . 1 . 1 37 37 PRO HB3 H 1 0.633 0.000 . 2 . . . . A 37 PRO HB3 . 31080 1 417 . 1 . 1 37 37 PRO HG2 H 1 -0.028 0.006 . 2 . . . . A 37 PRO HG2 . 31080 1 418 . 1 . 1 37 37 PRO HG3 H 1 0.595 0.010 . 2 . . . . A 37 PRO HG3 . 31080 1 419 . 1 . 1 37 37 PRO HD2 H 1 2.503 0.000 . 2 . . . . A 37 PRO HD2 . 31080 1 420 . 1 . 1 37 37 PRO HD3 H 1 2.299 0.000 . 2 . . . . A 37 PRO HD3 . 31080 1 421 . 1 . 1 37 37 PRO C C 13 175.261 0.002 . 1 . . . . A 37 PRO C . 31080 1 422 . 1 . 1 37 37 PRO CA C 13 61.949 0.022 . 1 . . . . A 37 PRO CA . 31080 1 423 . 1 . 1 37 37 PRO CB C 13 31.138 0.044 . 1 . . . . A 37 PRO CB . 31080 1 424 . 1 . 1 37 37 PRO CG C 13 25.823 0.033 . 1 . . . . A 37 PRO CG . 31080 1 425 . 1 . 1 37 37 PRO CD C 13 49.955 0.002 . 1 . . . . A 37 PRO CD . 31080 1 426 . 1 . 1 38 38 SER H H 1 8.051 0.026 . 1 . . . . A 38 SER H . 31080 1 427 . 1 . 1 38 38 SER HA H 1 4.315 0.000 . 1 . . . . A 38 SER HA . 31080 1 428 . 1 . 1 38 38 SER HB2 H 1 3.777 0.027 . 2 . . . . A 38 SER HB2 . 31080 1 429 . 1 . 1 38 38 SER HB3 H 1 3.700 0.010 . 2 . . . . A 38 SER HB3 . 31080 1 430 . 1 . 1 38 38 SER C C 13 174.879 0.013 . 1 . . . . A 38 SER C . 31080 1 431 . 1 . 1 38 38 SER CA C 13 57.661 0.056 . 1 . . . . A 38 SER CA . 31080 1 432 . 1 . 1 38 38 SER CB C 13 64.608 0.025 . 1 . . . . A 38 SER CB . 31080 1 433 . 1 . 1 38 38 SER N N 15 115.227 0.045 . 1 . . . . A 38 SER N . 31080 1 434 . 1 . 1 39 39 GLY H H 1 8.473 0.026 . 1 . . . . A 39 GLY H . 31080 1 435 . 1 . 1 39 39 GLY HA2 H 1 3.959 0.012 . 1 . . . . A 39 GLY HA2 . 31080 1 436 . 1 . 1 39 39 GLY C C 13 173.667 0.002 . 1 . . . . A 39 GLY C . 31080 1 437 . 1 . 1 39 39 GLY CA C 13 45.281 0.053 . 1 . . . . A 39 GLY CA . 31080 1 438 . 1 . 1 39 39 GLY N N 15 110.549 0.058 . 1 . . . . A 39 GLY N . 31080 1 439 . 1 . 1 40 40 ASN H H 1 8.372 0.027 . 1 . . . . A 40 ASN H . 31080 1 440 . 1 . 1 40 40 ASN HA H 1 4.775 0.000 . 1 . . . . A 40 ASN HA . 31080 1 441 . 1 . 1 40 40 ASN HB2 H 1 2.811 0.006 . 2 . . . . A 40 ASN HB2 . 31080 1 442 . 1 . 1 40 40 ASN HB3 H 1 3.081 0.000 . 2 . . . . A 40 ASN HB3 . 31080 1 443 . 1 . 1 40 40 ASN C C 13 175.501 0.001 . 1 . . . . A 40 ASN C . 31080 1 444 . 1 . 1 40 40 ASN CA C 13 53.214 0.059 . 1 . . . . A 40 ASN CA . 31080 1 445 . 1 . 1 40 40 ASN CB C 13 39.082 0.076 . 1 . . . . A 40 ASN CB . 31080 1 446 . 1 . 1 40 40 ASN N N 15 118.648 0.052 . 1 . . . . A 40 ASN N . 31080 1 447 . 1 . 1 41 41 SER H H 1 8.379 0.026 . 1 . . . . A 41 SER H . 31080 1 448 . 1 . 1 41 41 SER HA H 1 4.483 0.016 . 1 . . . . A 41 SER HA . 31080 1 449 . 1 . 1 41 41 SER HB2 H 1 3.933 0.000 . 1 . . . . A 41 SER HB2 . 31080 1 450 . 1 . 1 41 41 SER C C 13 174.771 0.017 . 1 . . . . A 41 SER C . 31080 1 451 . 1 . 1 41 41 SER CA C 13 58.639 0.056 . 1 . . . . A 41 SER CA . 31080 1 452 . 1 . 1 41 41 SER CB C 13 63.790 0.053 . 1 . . . . A 41 SER CB . 31080 1 453 . 1 . 1 41 41 SER N N 15 116.554 0.054 . 1 . . . . A 41 SER N . 31080 1 454 . 1 . 1 42 42 SER H H 1 8.435 0.023 . 1 . . . . A 42 SER H . 31080 1 455 . 1 . 1 42 42 SER HA H 1 4.535 0.010 . 1 . . . . A 42 SER HA . 31080 1 456 . 1 . 1 42 42 SER HB2 H 1 3.926 0.000 . 1 . . . . A 42 SER HB2 . 31080 1 457 . 1 . 1 42 42 SER C C 13 174.791 0.031 . 1 . . . . A 42 SER C . 31080 1 458 . 1 . 1 42 42 SER CA C 13 58.563 0.063 . 1 . . . . A 42 SER CA . 31080 1 459 . 1 . 1 42 42 SER CB C 13 63.811 0.065 . 1 . . . . A 42 SER CB . 31080 1 460 . 1 . 1 42 42 SER N N 15 117.926 0.069 . 1 . . . . A 42 SER N . 31080 1 461 . 1 . 1 43 43 SER H H 1 8.344 0.024 . 1 . . . . A 43 SER H . 31080 1 462 . 1 . 1 43 43 SER HA H 1 4.493 0.006 . 1 . . . . A 43 SER HA . 31080 1 463 . 1 . 1 43 43 SER HB2 H 1 3.919 0.022 . 1 . . . . A 43 SER HB2 . 31080 1 464 . 1 . 1 43 43 SER C C 13 175.069 0.000 . 1 . . . . A 43 SER C . 31080 1 465 . 1 . 1 43 43 SER CA C 13 58.609 0.047 . 1 . . . . A 43 SER CA . 31080 1 466 . 1 . 1 43 43 SER CB C 13 63.866 0.048 . 1 . . . . A 43 SER CB . 31080 1 467 . 1 . 1 43 43 SER N N 15 117.589 0.054 . 1 . . . . A 43 SER N . 31080 1 468 . 1 . 1 44 44 GLY H H 1 8.390 0.024 . 1 . . . . A 44 GLY H . 31080 1 469 . 1 . 1 44 44 GLY HA2 H 1 3.983 0.000 . 1 . . . . A 44 GLY HA2 . 31080 1 470 . 1 . 1 44 44 GLY C C 13 174.638 0.007 . 1 . . . . A 44 GLY C . 31080 1 471 . 1 . 1 44 44 GLY CA C 13 45.498 0.024 . 1 . . . . A 44 GLY CA . 31080 1 472 . 1 . 1 44 44 GLY N N 15 110.707 0.057 . 1 . . . . A 44 GLY N . 31080 1 473 . 1 . 1 45 45 GLY H H 1 8.235 0.029 . 1 . . . . A 45 GLY H . 31080 1 474 . 1 . 1 45 45 GLY HA2 H 1 3.965 0.008 . 1 . . . . A 45 GLY HA2 . 31080 1 475 . 1 . 1 45 45 GLY C C 13 174.399 0.010 . 1 . . . . A 45 GLY C . 31080 1 476 . 1 . 1 45 45 GLY CA C 13 45.258 0.051 . 1 . . . . A 45 GLY CA . 31080 1 477 . 1 . 1 45 45 GLY N N 15 108.639 0.034 . 1 . . . . A 45 GLY N . 31080 1 478 . 1 . 1 46 46 LYS H H 1 8.260 0.026 . 1 . . . . A 46 LYS H . 31080 1 479 . 1 . 1 46 46 LYS HA H 1 4.342 0.026 . 1 . . . . A 46 LYS HA . 31080 1 480 . 1 . 1 46 46 LYS HB2 H 1 1.824 0.021 . 1 . . . . A 46 LYS HB2 . 31080 1 481 . 1 . 1 46 46 LYS HG2 H 1 1.409 0.018 . 1 . . . . A 46 LYS HG2 . 31080 1 482 . 1 . 1 46 46 LYS HD2 H 1 1.704 0.013 . 1 . . . . A 46 LYS HD2 . 31080 1 483 . 1 . 1 46 46 LYS HE2 H 1 2.995 0.001 . 1 . . . . A 46 LYS HE2 . 31080 1 484 . 1 . 1 46 46 LYS C C 13 176.688 0.010 . 1 . . . . A 46 LYS C . 31080 1 485 . 1 . 1 46 46 LYS CA C 13 56.491 0.014 . 1 . . . . A 46 LYS CA . 31080 1 486 . 1 . 1 46 46 LYS CB C 13 32.910 0.056 . 1 . . . . A 46 LYS CB . 31080 1 487 . 1 . 1 46 46 LYS CG C 13 24.662 0.036 . 1 . . . . A 46 LYS CG . 31080 1 488 . 1 . 1 46 46 LYS CD C 13 29.048 0.014 . 1 . . . . A 46 LYS CD . 31080 1 489 . 1 . 1 46 46 LYS CE C 13 42.171 0.053 . 1 . . . . A 46 LYS CE . 31080 1 490 . 1 . 1 46 46 LYS N N 15 120.857 0.089 . 1 . . . . A 46 LYS N . 31080 1 491 . 1 . 1 47 47 ASN H H 1 8.529 0.023 . 1 . . . . A 47 ASN H . 31080 1 492 . 1 . 1 47 47 ASN HA H 1 4.707 0.011 . 1 . . . . A 47 ASN HA . 31080 1 493 . 1 . 1 47 47 ASN HB2 H 1 3.116 0.000 . 2 . . . . A 47 ASN HB2 . 31080 1 494 . 1 . 1 47 47 ASN HB3 H 1 2.859 0.011 . 2 . . . . A 47 ASN HB3 . 31080 1 495 . 1 . 1 47 47 ASN C C 13 175.786 0.001 . 1 . . . . A 47 ASN C . 31080 1 496 . 1 . 1 47 47 ASN CA C 13 53.422 0.069 . 1 . . . . A 47 ASN CA . 31080 1 497 . 1 . 1 47 47 ASN CB C 13 38.894 0.068 . 1 . . . . A 47 ASN CB . 31080 1 498 . 1 . 1 47 47 ASN N N 15 119.298 0.054 . 1 . . . . A 47 ASN N . 31080 1 499 . 1 . 1 48 48 GLY H H 1 8.341 0.028 . 1 . . . . A 48 GLY H . 31080 1 500 . 1 . 1 48 48 GLY HA2 H 1 3.953 0.008 . 1 . . . . A 48 GLY HA2 . 31080 1 501 . 1 . 1 48 48 GLY C C 13 174.293 0.005 . 1 . . . . A 48 GLY C . 31080 1 502 . 1 . 1 48 48 GLY CA C 13 45.648 0.055 . 1 . . . . A 48 GLY CA . 31080 1 503 . 1 . 1 48 48 GLY N N 15 109.219 0.059 . 1 . . . . A 48 GLY N . 31080 1 504 . 1 . 1 49 49 GLN H H 1 8.202 0.027 . 1 . . . . A 49 GLN H . 31080 1 505 . 1 . 1 49 49 GLN HA H 1 4.371 0.009 . 1 . . . . A 49 GLN HA . 31080 1 506 . 1 . 1 49 49 GLN HB2 H 1 2.160 0.013 . 2 . . . . A 49 GLN HB2 . 31080 1 507 . 1 . 1 49 49 GLN HB3 H 1 2.008 0.007 . 2 . . . . A 49 GLN HB3 . 31080 1 508 . 1 . 1 49 49 GLN HG2 H 1 2.360 0.014 . 1 . . . . A 49 GLN HG2 . 31080 1 509 . 1 . 1 49 49 GLN HE21 H 1 7.561 0.026 . 1 . . . . A 49 GLN HE21 . 31080 1 510 . 1 . 1 49 49 GLN HE22 H 1 6.843 0.026 . 1 . . . . A 49 GLN HE22 . 31080 1 511 . 1 . 1 49 49 GLN C C 13 176.457 0.029 . 1 . . . . A 49 GLN C . 31080 1 512 . 1 . 1 49 49 GLN CA C 13 55.990 0.040 . 1 . . . . A 49 GLN CA . 31080 1 513 . 1 . 1 49 49 GLN CB C 13 29.407 0.053 . 1 . . . . A 49 GLN CB . 31080 1 514 . 1 . 1 49 49 GLN CG C 13 33.871 0.035 . 1 . . . . A 49 GLN CG . 31080 1 515 . 1 . 1 49 49 GLN N N 15 119.607 0.048 . 1 . . . . A 49 GLN N . 31080 1 516 . 1 . 1 49 49 GLN NE2 N 15 112.318 0.252 . 1 . . . . A 49 GLN NE2 . 31080 1 517 . 1 . 1 50 50 GLY H H 1 8.429 0.025 . 1 . . . . A 50 GLY H . 31080 1 518 . 1 . 1 50 50 GLY HA2 H 1 3.953 0.008 . 1 . . . . A 50 GLY HA2 . 31080 1 519 . 1 . 1 50 50 GLY C C 13 173.547 0.004 . 1 . . . . A 50 GLY C . 31080 1 520 . 1 . 1 50 50 GLY CA C 13 45.015 0.077 . 1 . . . . A 50 GLY CA . 31080 1 521 . 1 . 1 50 50 GLY N N 15 110.077 0.048 . 1 . . . . A 50 GLY N . 31080 1 522 . 1 . 1 51 51 GLU H H 1 8.216 0.027 . 1 . . . . A 51 GLU H . 31080 1 523 . 1 . 1 51 51 GLU HA H 1 4.659 0.008 . 1 . . . . A 51 GLU HA . 31080 1 524 . 1 . 1 51 51 GLU HB2 H 1 2.039 0.011 . 2 . . . . A 51 GLU HB2 . 31080 1 525 . 1 . 1 51 51 GLU HB3 H 1 2.003 0.003 . 2 . . . . A 51 GLU HB3 . 31080 1 526 . 1 . 1 51 51 GLU HG2 H 1 2.375 0.000 . 1 . . . . A 51 GLU HG2 . 31080 1 527 . 1 . 1 51 51 GLU C C 13 174.291 0.000 . 1 . . . . A 51 GLU C . 31080 1 528 . 1 . 1 51 51 GLU CA C 13 54.256 0.056 . 1 . . . . A 51 GLU CA . 31080 1 529 . 1 . 1 51 51 GLU CB C 13 30.123 0.017 . 1 . . . . A 51 GLU CB . 31080 1 530 . 1 . 1 51 51 GLU N N 15 121.892 0.074 . 1 . . . . A 51 GLU N . 31080 1 531 . 1 . 1 52 52 PRO HA H 1 4.531 0.009 . 1 . . . . A 52 PRO HA . 31080 1 532 . 1 . 1 52 52 PRO HB2 H 1 2.315 0.000 . 2 . . . . A 52 PRO HB2 . 31080 1 533 . 1 . 1 52 52 PRO HB3 H 1 2.015 0.000 . 2 . . . . A 52 PRO HB3 . 31080 1 534 . 1 . 1 52 52 PRO HG2 H 1 1.978 0.000 . 2 . . . . A 52 PRO HG2 . 31080 1 535 . 1 . 1 52 52 PRO HG3 H 1 1.997 0.000 . 2 . . . . A 52 PRO HG3 . 31080 1 536 . 1 . 1 52 52 PRO HD2 H 1 3.831 0.000 . 1 . . . . A 52 PRO HD2 . 31080 1 537 . 1 . 1 52 52 PRO C C 13 176.213 0.001 . 1 . . . . A 52 PRO C . 31080 1 538 . 1 . 1 52 52 PRO CA C 13 62.681 0.066 . 1 . . . . A 52 PRO CA . 31080 1 539 . 1 . 1 52 52 PRO CB C 13 32.196 0.047 . 1 . . . . A 52 PRO CB . 31080 1 540 . 1 . 1 52 52 PRO CG C 13 27.414 0.000 . 1 . . . . A 52 PRO CG . 31080 1 541 . 1 . 1 52 52 PRO CD C 13 50.580 0.000 . 1 . . . . A 52 PRO CD . 31080 1 542 . 1 . 1 53 53 ALA H H 1 8.597 0.024 . 1 . . . . A 53 ALA H . 31080 1 543 . 1 . 1 53 53 ALA HA H 1 4.271 0.009 . 1 . . . . A 53 ALA HA . 31080 1 544 . 1 . 1 53 53 ALA HB1 H 1 1.490 0.006 . 1 . . . . A 53 ALA HB1 . 31080 1 545 . 1 . 1 53 53 ALA HB2 H 1 1.490 0.006 . 1 . . . . A 53 ALA HB2 . 31080 1 546 . 1 . 1 53 53 ALA HB3 H 1 1.490 0.006 . 1 . . . . A 53 ALA HB3 . 31080 1 547 . 1 . 1 53 53 ALA C C 13 177.919 0.005 . 1 . . . . A 53 ALA C . 31080 1 548 . 1 . 1 53 53 ALA CA C 13 53.677 0.039 . 1 . . . . A 53 ALA CA . 31080 1 549 . 1 . 1 53 53 ALA CB C 13 19.317 0.044 . 1 . . . . A 53 ALA CB . 31080 1 550 . 1 . 1 53 53 ALA N N 15 122.921 0.058 . 1 . . . . A 53 ALA N . 31080 1 551 . 1 . 1 54 54 ARG H H 1 7.733 0.025 . 1 . . . . A 54 ARG H . 31080 1 552 . 1 . 1 54 54 ARG HA H 1 5.032 0.011 . 1 . . . . A 54 ARG HA . 31080 1 553 . 1 . 1 54 54 ARG HB2 H 1 1.526 0.000 . 1 . . . . A 54 ARG HB2 . 31080 1 554 . 1 . 1 54 54 ARG HG2 H 1 1.429 0.001 . 1 . . . . A 54 ARG HG2 . 31080 1 555 . 1 . 1 54 54 ARG HD2 H 1 3.000 0.009 . 1 . . . . A 54 ARG HD2 . 31080 1 556 . 1 . 1 54 54 ARG HE H 1 7.175 0.028 . 1 . . . . A 54 ARG HE . 31080 1 557 . 1 . 1 54 54 ARG C C 13 174.558 0.011 . 1 . . . . A 54 ARG C . 31080 1 558 . 1 . 1 54 54 ARG CA C 13 54.542 0.064 . 1 . . . . A 54 ARG CA . 31080 1 559 . 1 . 1 54 54 ARG CB C 13 34.155 0.013 . 1 . . . . A 54 ARG CB . 31080 1 560 . 1 . 1 54 54 ARG CG C 13 26.683 0.012 . 1 . . . . A 54 ARG CG . 31080 1 561 . 1 . 1 54 54 ARG CD C 13 43.773 0.037 . 1 . . . . A 54 ARG CD . 31080 1 562 . 1 . 1 54 54 ARG CZ C 13 159.487 0.000 . 1 . . . . A 54 ARG CZ . 31080 1 563 . 1 . 1 54 54 ARG N N 15 115.854 0.062 . 1 . . . . A 54 ARG N . 31080 1 564 . 1 . 1 54 54 ARG NE N 15 84.234 0.064 . 1 . . . . A 54 ARG NE . 31080 1 565 . 1 . 1 55 55 VAL H H 1 7.893 0.025 . 1 . . . . A 55 VAL H . 31080 1 566 . 1 . 1 55 55 VAL HA H 1 4.335 0.008 . 1 . . . . A 55 VAL HA . 31080 1 567 . 1 . 1 55 55 VAL HB H 1 1.357 0.008 . 1 . . . . A 55 VAL HB . 31080 1 568 . 1 . 1 55 55 VAL HG11 H 1 0.087 0.011 . 2 . . . . A 55 VAL HG11 . 31080 1 569 . 1 . 1 55 55 VAL HG12 H 1 0.087 0.011 . 2 . . . . A 55 VAL HG12 . 31080 1 570 . 1 . 1 55 55 VAL HG13 H 1 0.087 0.011 . 2 . . . . A 55 VAL HG13 . 31080 1 571 . 1 . 1 55 55 VAL HG21 H 1 -0.584 0.010 . 2 . . . . A 55 VAL HG21 . 31080 1 572 . 1 . 1 55 55 VAL HG22 H 1 -0.584 0.010 . 2 . . . . A 55 VAL HG22 . 31080 1 573 . 1 . 1 55 55 VAL HG23 H 1 -0.584 0.010 . 2 . . . . A 55 VAL HG23 . 31080 1 574 . 1 . 1 55 55 VAL C C 13 172.153 0.005 . 1 . . . . A 55 VAL C . 31080 1 575 . 1 . 1 55 55 VAL CA C 13 58.930 0.068 . 1 . . . . A 55 VAL CA . 31080 1 576 . 1 . 1 55 55 VAL CB C 13 35.031 0.055 . 1 . . . . A 55 VAL CB . 31080 1 577 . 1 . 1 55 55 VAL CG1 C 13 20.969 0.000 . 2 . . . . A 55 VAL CG1 . 31080 1 578 . 1 . 1 55 55 VAL CG2 C 13 17.939 0.000 . 2 . . . . A 55 VAL CG2 . 31080 1 579 . 1 . 1 55 55 VAL N N 15 114.037 0.163 . 1 . . . . A 55 VAL N . 31080 1 580 . 1 . 1 56 56 ARG H H 1 8.178 0.028 . 1 . . . . A 56 ARG H . 31080 1 581 . 1 . 1 56 56 ARG HA H 1 4.838 0.016 . 1 . . . . A 56 ARG HA . 31080 1 582 . 1 . 1 56 56 ARG HB2 H 1 1.736 0.002 . 1 . . . . A 56 ARG HB2 . 31080 1 583 . 1 . 1 56 56 ARG HG2 H 1 1.221 0.017 . 2 . . . . A 56 ARG HG2 . 31080 1 584 . 1 . 1 56 56 ARG HG3 H 1 1.391 0.000 . 2 . . . . A 56 ARG HG3 . 31080 1 585 . 1 . 1 56 56 ARG HD2 H 1 2.935 0.000 . 1 . . . . A 56 ARG HD2 . 31080 1 586 . 1 . 1 56 56 ARG HE H 1 7.583 0.004 . 1 . . . . A 56 ARG HE . 31080 1 587 . 1 . 1 56 56 ARG C C 13 175.860 0.014 . 1 . . . . A 56 ARG C . 31080 1 588 . 1 . 1 56 56 ARG CA C 13 54.984 0.055 . 1 . . . . A 56 ARG CA . 31080 1 589 . 1 . 1 56 56 ARG CB C 13 34.277 0.046 . 1 . . . . A 56 ARG CB . 31080 1 590 . 1 . 1 56 56 ARG CG C 13 26.951 0.036 . 1 . . . . A 56 ARG CG . 31080 1 591 . 1 . 1 56 56 ARG CD C 13 44.093 0.000 . 1 . . . . A 56 ARG CD . 31080 1 592 . 1 . 1 56 56 ARG N N 15 121.033 0.068 . 1 . . . . A 56 ARG N . 31080 1 593 . 1 . 1 56 56 ARG NE N 15 84.201 0.041 . 1 . . . . A 56 ARG NE . 31080 1 594 . 1 . 1 57 57 CYS H H 1 7.241 0.028 . 1 . . . . A 57 CYS H . 31080 1 595 . 1 . 1 57 57 CYS HA H 1 5.736 0.011 . 1 . . . . A 57 CYS HA . 31080 1 596 . 1 . 1 57 57 CYS HB2 H 1 3.076 0.035 . 2 . . . . A 57 CYS HB2 . 31080 1 597 . 1 . 1 57 57 CYS HB3 H 1 2.852 0.000 . 2 . . . . A 57 CYS HB3 . 31080 1 598 . 1 . 1 57 57 CYS C C 13 173.088 0.010 . 1 . . . . A 57 CYS C . 31080 1 599 . 1 . 1 57 57 CYS CA C 13 56.090 0.028 . 1 . . . . A 57 CYS CA . 31080 1 600 . 1 . 1 57 57 CYS CB C 13 33.589 0.035 . 1 . . . . A 57 CYS CB . 31080 1 601 . 1 . 1 57 57 CYS N N 15 117.837 0.056 . 1 . . . . A 57 CYS N . 31080 1 602 . 1 . 1 58 58 SER H H 1 9.351 0.023 . 1 . . . . A 58 SER H . 31080 1 603 . 1 . 1 58 58 SER HA H 1 5.884 0.014 . 1 . . . . A 58 SER HA . 31080 1 604 . 1 . 1 58 58 SER HB2 H 1 3.918 0.017 . 2 . . . . A 58 SER HB2 . 31080 1 605 . 1 . 1 58 58 SER HB3 H 1 3.421 0.019 . 2 . . . . A 58 SER HB3 . 31080 1 606 . 1 . 1 58 58 SER C C 13 173.112 0.000 . 1 . . . . A 58 SER C . 31080 1 607 . 1 . 1 58 58 SER CA C 13 56.222 0.036 . 1 . . . . A 58 SER CA . 31080 1 608 . 1 . 1 58 58 SER CB C 13 66.139 0.065 . 1 . . . . A 58 SER CB . 31080 1 609 . 1 . 1 58 58 SER N N 15 116.320 0.059 . 1 . . . . A 58 SER N . 31080 1 610 . 1 . 1 59 59 HIS H H 1 9.706 0.025 . 1 . . . . A 59 HIS H . 31080 1 611 . 1 . 1 59 59 HIS HA H 1 6.211 0.016 . 1 . . . . A 59 HIS HA . 31080 1 612 . 1 . 1 59 59 HIS HB2 H 1 3.233 0.022 . 2 . . . . A 59 HIS HB2 . 31080 1 613 . 1 . 1 59 59 HIS HB3 H 1 3.591 0.011 . 2 . . . . A 59 HIS HB3 . 31080 1 614 . 1 . 1 59 59 HIS HD2 H 1 7.024 0.000 . 1 . . . . A 59 HIS HD2 . 31080 1 615 . 1 . 1 59 59 HIS C C 13 171.774 0.009 . 1 . . . . A 59 HIS C . 31080 1 616 . 1 . 1 59 59 HIS CA C 13 54.546 0.053 . 1 . . . . A 59 HIS CA . 31080 1 617 . 1 . 1 59 59 HIS CB C 13 37.171 0.064 . 1 . . . . A 59 HIS CB . 31080 1 618 . 1 . 1 59 59 HIS CD2 C 13 116.431 0.000 . 1 . . . . A 59 HIS CD2 . 31080 1 619 . 1 . 1 59 59 HIS N N 15 120.266 0.059 . 1 . . . . A 59 HIS N . 31080 1 620 . 1 . 1 60 60 LEU H H 1 8.849 0.027 . 1 . . . . A 60 LEU H . 31080 1 621 . 1 . 1 60 60 LEU HA H 1 3.895 0.000 . 1 . . . . A 60 LEU HA . 31080 1 622 . 1 . 1 60 60 LEU HB2 H 1 1.488 0.004 . 2 . . . . A 60 LEU HB2 . 31080 1 623 . 1 . 1 60 60 LEU HB3 H 1 1.040 0.010 . 2 . . . . A 60 LEU HB3 . 31080 1 624 . 1 . 1 60 60 LEU HG H 1 1.208 0.000 . 1 . . . . A 60 LEU HG . 31080 1 625 . 1 . 1 60 60 LEU HD11 H 1 0.144 0.010 . 2 . . . . A 60 LEU HD11 . 31080 1 626 . 1 . 1 60 60 LEU HD12 H 1 0.144 0.010 . 2 . . . . A 60 LEU HD12 . 31080 1 627 . 1 . 1 60 60 LEU HD13 H 1 0.144 0.010 . 2 . . . . A 60 LEU HD13 . 31080 1 628 . 1 . 1 60 60 LEU HD21 H 1 0.579 0.001 . 2 . . . . A 60 LEU HD21 . 31080 1 629 . 1 . 1 60 60 LEU HD22 H 1 0.579 0.001 . 2 . . . . A 60 LEU HD22 . 31080 1 630 . 1 . 1 60 60 LEU HD23 H 1 0.579 0.001 . 2 . . . . A 60 LEU HD23 . 31080 1 631 . 1 . 1 60 60 LEU C C 13 173.378 0.035 . 1 . . . . A 60 LEU C . 31080 1 632 . 1 . 1 60 60 LEU CA C 13 55.892 0.022 . 1 . . . . A 60 LEU CA . 31080 1 633 . 1 . 1 60 60 LEU CB C 13 45.463 0.049 . 1 . . . . A 60 LEU CB . 31080 1 634 . 1 . 1 60 60 LEU CD1 C 13 26.438 0.000 . 2 . . . . A 60 LEU CD1 . 31080 1 635 . 1 . 1 60 60 LEU CD2 C 13 24.146 0.000 . 2 . . . . A 60 LEU CD2 . 31080 1 636 . 1 . 1 60 60 LEU N N 15 125.094 0.070 . 1 . . . . A 60 LEU N . 31080 1 637 . 1 . 1 61 61 LEU H H 1 8.047 0.028 . 1 . . . . A 61 LEU H . 31080 1 638 . 1 . 1 61 61 LEU HA H 1 4.654 0.000 . 1 . . . . A 61 LEU HA . 31080 1 639 . 1 . 1 61 61 LEU HG H 1 0.978 0.000 . 1 . . . . A 61 LEU HG . 31080 1 640 . 1 . 1 61 61 LEU HD11 H 1 -0.348 0.009 . 2 . . . . A 61 LEU HD11 . 31080 1 641 . 1 . 1 61 61 LEU HD12 H 1 -0.348 0.009 . 2 . . . . A 61 LEU HD12 . 31080 1 642 . 1 . 1 61 61 LEU HD13 H 1 -0.348 0.009 . 2 . . . . A 61 LEU HD13 . 31080 1 643 . 1 . 1 61 61 LEU HD21 H 1 0.707 0.000 . 2 . . . . A 61 LEU HD21 . 31080 1 644 . 1 . 1 61 61 LEU HD22 H 1 0.707 0.000 . 2 . . . . A 61 LEU HD22 . 31080 1 645 . 1 . 1 61 61 LEU HD23 H 1 0.707 0.000 . 2 . . . . A 61 LEU HD23 . 31080 1 646 . 1 . 1 61 61 LEU C C 13 173.914 0.036 . 1 . . . . A 61 LEU C . 31080 1 647 . 1 . 1 61 61 LEU CA C 13 52.519 0.031 . 1 . . . . A 61 LEU CA . 31080 1 648 . 1 . 1 61 61 LEU CB C 13 45.222 0.073 . 1 . . . . A 61 LEU CB . 31080 1 649 . 1 . 1 61 61 LEU CD1 C 13 19.948 0.036 . 2 . . . . A 61 LEU CD1 . 31080 1 650 . 1 . 1 61 61 LEU CD2 C 13 27.135 0.095 . 2 . . . . A 61 LEU CD2 . 31080 1 651 . 1 . 1 61 61 LEU N N 15 127.074 0.110 . 1 . . . . A 61 LEU N . 31080 1 652 . 1 . 1 62 62 VAL H H 1 9.491 0.026 . 1 . . . . A 62 VAL H . 31080 1 653 . 1 . 1 62 62 VAL HA H 1 4.639 0.010 . 1 . . . . A 62 VAL HA . 31080 1 654 . 1 . 1 62 62 VAL HB H 1 1.827 0.013 . 1 . . . . A 62 VAL HB . 31080 1 655 . 1 . 1 62 62 VAL HG11 H 1 1.174 0.010 . 2 . . . . A 62 VAL HG11 . 31080 1 656 . 1 . 1 62 62 VAL HG12 H 1 1.174 0.010 . 2 . . . . A 62 VAL HG12 . 31080 1 657 . 1 . 1 62 62 VAL HG13 H 1 1.174 0.010 . 2 . . . . A 62 VAL HG13 . 31080 1 658 . 1 . 1 62 62 VAL HG21 H 1 0.954 0.013 . 2 . . . . A 62 VAL HG21 . 31080 1 659 . 1 . 1 62 62 VAL HG22 H 1 0.954 0.013 . 2 . . . . A 62 VAL HG22 . 31080 1 660 . 1 . 1 62 62 VAL HG23 H 1 0.954 0.013 . 2 . . . . A 62 VAL HG23 . 31080 1 661 . 1 . 1 62 62 VAL C C 13 176.250 0.014 . 1 . . . . A 62 VAL C . 31080 1 662 . 1 . 1 62 62 VAL CA C 13 61.730 0.037 . 1 . . . . A 62 VAL CA . 31080 1 663 . 1 . 1 62 62 VAL CB C 13 33.162 0.029 . 1 . . . . A 62 VAL CB . 31080 1 664 . 1 . 1 62 62 VAL CG1 C 13 22.495 0.045 . 2 . . . . A 62 VAL CG1 . 31080 1 665 . 1 . 1 62 62 VAL CG2 C 13 21.662 0.046 . 2 . . . . A 62 VAL CG2 . 31080 1 666 . 1 . 1 62 62 VAL N N 15 128.188 0.101 . 1 . . . . A 62 VAL N . 31080 1 667 . 1 . 1 63 63 LYS H H 1 9.128 0.028 . 1 . . . . A 63 LYS H . 31080 1 668 . 1 . 1 63 63 LYS HA H 1 4.167 0.000 . 1 . . . . A 63 LYS HA . 31080 1 669 . 1 . 1 63 63 LYS HB2 H 1 1.652 0.018 . 1 . . . . A 63 LYS HB2 . 31080 1 670 . 1 . 1 63 63 LYS C C 13 174.051 0.007 . 1 . . . . A 63 LYS C . 31080 1 671 . 1 . 1 63 63 LYS CA C 13 56.894 0.048 . 1 . . . . A 63 LYS CA . 31080 1 672 . 1 . 1 63 63 LYS CB C 13 36.497 0.043 . 1 . . . . A 63 LYS CB . 31080 1 673 . 1 . 1 63 63 LYS N N 15 125.374 0.225 . 1 . . . . A 63 LYS N . 31080 1 674 . 1 . 1 64 64 HIS H H 1 8.251 0.029 . 1 . . . . A 64 HIS H . 31080 1 675 . 1 . 1 64 64 HIS HA H 1 4.685 0.010 . 1 . . . . A 64 HIS HA . 31080 1 676 . 1 . 1 64 64 HIS HB2 H 1 3.122 0.010 . 1 . . . . A 64 HIS HB2 . 31080 1 677 . 1 . 1 64 64 HIS HD2 H 1 6.480 0.000 . 1 . . . . A 64 HIS HD2 . 31080 1 678 . 1 . 1 64 64 HIS HE1 H 1 7.493 0.000 . 1 . . . . A 64 HIS HE1 . 31080 1 679 . 1 . 1 64 64 HIS C C 13 176.536 0.006 . 1 . . . . A 64 HIS C . 31080 1 680 . 1 . 1 64 64 HIS CA C 13 54.839 0.050 . 1 . . . . A 64 HIS CA . 31080 1 681 . 1 . 1 64 64 HIS CB C 13 33.725 0.060 . 1 . . . . A 64 HIS CB . 31080 1 682 . 1 . 1 64 64 HIS CD2 C 13 116.160 0.000 . 1 . . . . A 64 HIS CD2 . 31080 1 683 . 1 . 1 64 64 HIS CE1 C 13 139.814 0.000 . 1 . . . . A 64 HIS CE1 . 31080 1 684 . 1 . 1 64 64 HIS N N 15 114.040 0.063 . 1 . . . . A 64 HIS N . 31080 1 685 . 1 . 1 65 65 SER H H 1 9.510 0.024 . 1 . . . . A 65 SER H . 31080 1 686 . 1 . 1 65 65 SER HA H 1 4.137 0.000 . 1 . . . . A 65 SER HA . 31080 1 687 . 1 . 1 65 65 SER HB2 H 1 3.685 0.011 . 2 . . . . A 65 SER HB2 . 31080 1 688 . 1 . 1 65 65 SER HB3 H 1 4.142 0.013 . 2 . . . . A 65 SER HB3 . 31080 1 689 . 1 . 1 65 65 SER C C 13 175.578 0.000 . 1 . . . . A 65 SER C . 31080 1 690 . 1 . 1 65 65 SER CA C 13 61.048 0.115 . 1 . . . . A 65 SER CA . 31080 1 691 . 1 . 1 65 65 SER CB C 13 63.259 0.066 . 1 . . . . A 65 SER CB . 31080 1 692 . 1 . 1 65 65 SER N N 15 113.828 0.064 . 1 . . . . A 65 SER N . 31080 1 693 . 1 . 1 66 66 GLN H H 1 9.184 0.022 . 1 . . . . A 66 GLN H . 31080 1 694 . 1 . 1 66 66 GLN HA H 1 4.693 0.010 . 1 . . . . A 66 GLN HA . 31080 1 695 . 1 . 1 66 66 GLN HB2 H 1 2.629 0.000 . 2 . . . . A 66 GLN HB2 . 31080 1 696 . 1 . 1 66 66 GLN HB3 H 1 2.067 0.000 . 2 . . . . A 66 GLN HB3 . 31080 1 697 . 1 . 1 66 66 GLN HG2 H 1 2.480 0.000 . 1 . . . . A 66 GLN HG2 . 31080 1 698 . 1 . 1 66 66 GLN HE21 H 1 6.906 0.027 . 1 . . . . A 66 GLN HE21 . 31080 1 699 . 1 . 1 66 66 GLN HE22 H 1 7.623 0.025 . 1 . . . . A 66 GLN HE22 . 31080 1 700 . 1 . 1 66 66 GLN C C 13 176.282 0.007 . 1 . . . . A 66 GLN C . 31080 1 701 . 1 . 1 66 66 GLN CA C 13 55.328 0.022 . 1 . . . . A 66 GLN CA . 31080 1 702 . 1 . 1 66 66 GLN CB C 13 29.410 0.055 . 1 . . . . A 66 GLN CB . 31080 1 703 . 1 . 1 66 66 GLN CG C 13 35.104 0.043 . 1 . . . . A 66 GLN CG . 31080 1 704 . 1 . 1 66 66 GLN N N 15 120.521 0.056 . 1 . . . . A 66 GLN N . 31080 1 705 . 1 . 1 66 66 GLN NE2 N 15 112.282 0.167 . 1 . . . . A 66 GLN NE2 . 31080 1 706 . 1 . 1 67 67 SER H H 1 7.845 0.023 . 1 . . . . A 67 SER H . 31080 1 707 . 1 . 1 67 67 SER HA H 1 4.776 0.000 . 1 . . . . A 67 SER HA . 31080 1 708 . 1 . 1 67 67 SER HB2 H 1 3.836 0.000 . 2 . . . . A 67 SER HB2 . 31080 1 709 . 1 . 1 67 67 SER HB3 H 1 3.576 0.000 . 2 . . . . A 67 SER HB3 . 31080 1 710 . 1 . 1 67 67 SER C C 13 176.327 0.046 . 1 . . . . A 67 SER C . 31080 1 711 . 1 . 1 67 67 SER CA C 13 61.800 0.048 . 1 . . . . A 67 SER CA . 31080 1 712 . 1 . 1 67 67 SER CB C 13 63.872 0.043 . 1 . . . . A 67 SER CB . 31080 1 713 . 1 . 1 67 67 SER N N 15 121.424 0.056 . 1 . . . . A 67 SER N . 31080 1 714 . 1 . 1 68 68 ARG H H 1 8.154 0.027 . 1 . . . . A 68 ARG H . 31080 1 715 . 1 . 1 68 68 ARG HA H 1 4.380 0.000 . 1 . . . . A 68 ARG HA . 31080 1 716 . 1 . 1 68 68 ARG HB2 H 1 1.878 0.010 . 1 . . . . A 68 ARG HB2 . 31080 1 717 . 1 . 1 68 68 ARG HD2 H 1 2.561 0.000 . 2 . . . . A 68 ARG HD2 . 31080 1 718 . 1 . 1 68 68 ARG HD3 H 1 2.746 0.000 . 2 . . . . A 68 ARG HD3 . 31080 1 719 . 1 . 1 68 68 ARG HE H 1 6.797 0.000 . 1 . . . . A 68 ARG HE . 31080 1 720 . 1 . 1 68 68 ARG HH21 H 1 6.379 0.000 . 1 . . . . A 68 ARG HH21 . 31080 1 721 . 1 . 1 68 68 ARG C C 13 176.596 0.007 . 1 . . . . A 68 ARG C . 31080 1 722 . 1 . 1 68 68 ARG CA C 13 59.313 0.077 . 1 . . . . A 68 ARG CA . 31080 1 723 . 1 . 1 68 68 ARG CB C 13 29.756 0.013 . 1 . . . . A 68 ARG CB . 31080 1 724 . 1 . 1 68 68 ARG N N 15 122.610 0.142 . 1 . . . . A 68 ARG N . 31080 1 725 . 1 . 1 68 68 ARG NE N 15 85.340 0.000 . 1 . . . . A 68 ARG NE . 31080 1 726 . 1 . 1 69 69 ARG H H 1 8.566 0.028 . 1 . . . . A 69 ARG H . 31080 1 727 . 1 . 1 69 69 ARG HA H 1 4.618 0.000 . 1 . . . . A 69 ARG HA . 31080 1 728 . 1 . 1 69 69 ARG HG2 H 1 1.699 0.000 . 2 . . . . A 69 ARG HG2 . 31080 1 729 . 1 . 1 69 69 ARG HG3 H 1 2.044 0.000 . 2 . . . . A 69 ARG HG3 . 31080 1 730 . 1 . 1 69 69 ARG HD2 H 1 3.174 0.000 . 1 . . . . A 69 ARG HD2 . 31080 1 731 . 1 . 1 69 69 ARG HE H 1 7.744 0.045 . 1 . . . . A 69 ARG HE . 31080 1 732 . 1 . 1 69 69 ARG C C 13 174.250 0.000 . 1 . . . . A 69 ARG C . 31080 1 733 . 1 . 1 69 69 ARG CA C 13 53.148 0.048 . 1 . . . . A 69 ARG CA . 31080 1 734 . 1 . 1 69 69 ARG CB C 13 32.135 0.000 . 1 . . . . A 69 ARG CB . 31080 1 735 . 1 . 1 69 69 ARG CG C 13 26.582 0.000 . 1 . . . . A 69 ARG CG . 31080 1 736 . 1 . 1 69 69 ARG CD C 13 43.562 0.000 . 1 . . . . A 69 ARG CD . 31080 1 737 . 1 . 1 69 69 ARG N N 15 118.024 0.121 . 1 . . . . A 69 ARG N . 31080 1 738 . 1 . 1 69 69 ARG NE N 15 84.933 0.028 . 1 . . . . A 69 ARG NE . 31080 1 739 . 1 . 1 70 70 PRO HA H 1 4.452 0.000 . 1 . . . . A 70 PRO HA . 31080 1 740 . 1 . 1 70 70 PRO HB2 H 1 2.598 0.000 . 2 . . . . A 70 PRO HB2 . 31080 1 741 . 1 . 1 70 70 PRO HB3 H 1 1.978 0.000 . 2 . . . . A 70 PRO HB3 . 31080 1 742 . 1 . 1 70 70 PRO HG2 H 1 1.779 0.000 . 2 . . . . A 70 PRO HG2 . 31080 1 743 . 1 . 1 70 70 PRO HG3 H 1 1.671 0.000 . 2 . . . . A 70 PRO HG3 . 31080 1 744 . 1 . 1 70 70 PRO HD2 H 1 3.031 0.000 . 2 . . . . A 70 PRO HD2 . 31080 1 745 . 1 . 1 70 70 PRO HD3 H 1 3.701 0.000 . 2 . . . . A 70 PRO HD3 . 31080 1 746 . 1 . 1 70 70 PRO C C 13 173.822 0.006 . 1 . . . . A 70 PRO C . 31080 1 747 . 1 . 1 70 70 PRO CA C 13 62.500 0.055 . 1 . . . . A 70 PRO CA . 31080 1 748 . 1 . 1 70 70 PRO CG C 13 27.303 0.067 . 1 . . . . A 70 PRO CG . 31080 1 749 . 1 . 1 70 70 PRO CD C 13 50.370 0.000 . 1 . . . . A 70 PRO CD . 31080 1 750 . 1 . 1 71 71 SER H H 1 9.047 0.027 . 1 . . . . A 71 SER H . 31080 1 751 . 1 . 1 71 71 SER HA H 1 4.429 0.008 . 1 . . . . A 71 SER HA . 31080 1 752 . 1 . 1 71 71 SER HB2 H 1 3.756 0.000 . 2 . . . . A 71 SER HB2 . 31080 1 753 . 1 . 1 71 71 SER HB3 H 1 3.561 0.000 . 2 . . . . A 71 SER HB3 . 31080 1 754 . 1 . 1 71 71 SER C C 13 172.243 0.009 . 1 . . . . A 71 SER C . 31080 1 755 . 1 . 1 71 71 SER CA C 13 58.123 0.058 . 1 . . . . A 71 SER CA . 31080 1 756 . 1 . 1 71 71 SER CB C 13 65.816 0.031 . 1 . . . . A 71 SER CB . 31080 1 757 . 1 . 1 71 71 SER N N 15 121.045 0.054 . 1 . . . . A 71 SER N . 31080 1 758 . 1 . 1 72 72 SER H H 1 8.941 0.026 . 1 . . . . A 72 SER H . 31080 1 759 . 1 . 1 72 72 SER HA H 1 5.045 0.009 . 1 . . . . A 72 SER HA . 31080 1 760 . 1 . 1 72 72 SER HB2 H 1 4.640 0.000 . 2 . . . . A 72 SER HB2 . 31080 1 761 . 1 . 1 72 72 SER HB3 H 1 3.829 0.000 . 2 . . . . A 72 SER HB3 . 31080 1 762 . 1 . 1 72 72 SER C C 13 174.514 0.008 . 1 . . . . A 72 SER C . 31080 1 763 . 1 . 1 72 72 SER CA C 13 56.936 0.043 . 1 . . . . A 72 SER CA . 31080 1 764 . 1 . 1 72 72 SER CB C 13 69.012 0.040 . 1 . . . . A 72 SER CB . 31080 1 765 . 1 . 1 72 72 SER N N 15 118.947 0.119 . 1 . . . . A 72 SER N . 31080 1 766 . 1 . 1 73 73 TRP H H 1 8.614 0.026 . 1 . . . . A 73 TRP H . 31080 1 767 . 1 . 1 73 73 TRP HA H 1 4.384 0.000 . 1 . . . . A 73 TRP HA . 31080 1 768 . 1 . 1 73 73 TRP HB2 H 1 3.577 0.006 . 2 . . . . A 73 TRP HB2 . 31080 1 769 . 1 . 1 73 73 TRP HB3 H 1 3.203 0.000 . 2 . . . . A 73 TRP HB3 . 31080 1 770 . 1 . 1 73 73 TRP HD1 H 1 7.340 0.012 . 1 . . . . A 73 TRP HD1 . 31080 1 771 . 1 . 1 73 73 TRP HE1 H 1 9.963 0.034 . 1 . . . . A 73 TRP HE1 . 31080 1 772 . 1 . 1 73 73 TRP C C 13 176.279 0.007 . 1 . . . . A 73 TRP C . 31080 1 773 . 1 . 1 73 73 TRP CA C 13 58.273 0.051 . 1 . . . . A 73 TRP CA . 31080 1 774 . 1 . 1 73 73 TRP CB C 13 27.143 0.055 . 1 . . . . A 73 TRP CB . 31080 1 775 . 1 . 1 73 73 TRP CD1 C 13 126.075 0.000 . 1 . . . . A 73 TRP CD1 . 31080 1 776 . 1 . 1 73 73 TRP N N 15 118.887 0.048 . 1 . . . . A 73 TRP N . 31080 1 777 . 1 . 1 73 73 TRP NE1 N 15 132.458 0.042 . 1 . . . . A 73 TRP NE1 . 31080 1 778 . 1 . 1 74 74 ARG H H 1 7.022 0.022 . 1 . . . . A 74 ARG H . 31080 1 779 . 1 . 1 74 74 ARG HA H 1 3.541 0.009 . 1 . . . . A 74 ARG HA . 31080 1 780 . 1 . 1 74 74 ARG HB2 H 1 0.955 0.009 . 2 . . . . A 74 ARG HB2 . 31080 1 781 . 1 . 1 74 74 ARG HB3 H 1 0.660 0.000 . 2 . . . . A 74 ARG HB3 . 31080 1 782 . 1 . 1 74 74 ARG HG2 H 1 0.030 0.000 . 2 . . . . A 74 ARG HG2 . 31080 1 783 . 1 . 1 74 74 ARG HG3 H 1 -0.551 0.000 . 2 . . . . A 74 ARG HG3 . 31080 1 784 . 1 . 1 74 74 ARG HD2 H 1 2.672 0.000 . 2 . . . . A 74 ARG HD2 . 31080 1 785 . 1 . 1 74 74 ARG HD3 H 1 2.468 0.000 . 2 . . . . A 74 ARG HD3 . 31080 1 786 . 1 . 1 74 74 ARG HE H 1 6.447 0.001 . 1 . . . . A 74 ARG HE . 31080 1 787 . 1 . 1 74 74 ARG HH21 H 1 6.792 0.000 . 1 . . . . A 74 ARG HH21 . 31080 1 788 . 1 . 1 74 74 ARG C C 13 176.469 0.008 . 1 . . . . A 74 ARG C . 31080 1 789 . 1 . 1 74 74 ARG CA C 13 56.981 0.024 . 1 . . . . A 74 ARG CA . 31080 1 790 . 1 . 1 74 74 ARG CB C 13 30.083 0.017 . 1 . . . . A 74 ARG CB . 31080 1 791 . 1 . 1 74 74 ARG CG C 13 25.912 0.027 . 1 . . . . A 74 ARG CG . 31080 1 792 . 1 . 1 74 74 ARG CD C 13 42.400 0.044 . 1 . . . . A 74 ARG CD . 31080 1 793 . 1 . 1 74 74 ARG N N 15 117.809 0.055 . 1 . . . . A 74 ARG N . 31080 1 794 . 1 . 1 74 74 ARG NE N 15 84.483 0.048 . 1 . . . . A 74 ARG NE . 31080 1 795 . 1 . 1 75 75 GLN H H 1 6.896 0.032 . 1 . . . . A 75 GLN H . 31080 1 796 . 1 . 1 75 75 GLN HA H 1 4.268 0.000 . 1 . . . . A 75 GLN HA . 31080 1 797 . 1 . 1 75 75 GLN HB2 H 1 2.064 0.000 . 2 . . . . A 75 GLN HB2 . 31080 1 798 . 1 . 1 75 75 GLN HB3 H 1 1.717 0.000 . 2 . . . . A 75 GLN HB3 . 31080 1 799 . 1 . 1 75 75 GLN HE21 H 1 6.508 0.027 . 1 . . . . A 75 GLN HE21 . 31080 1 800 . 1 . 1 75 75 GLN HE22 H 1 7.399 0.031 . 1 . . . . A 75 GLN HE22 . 31080 1 801 . 1 . 1 75 75 GLN C C 13 173.215 0.000 . 1 . . . . A 75 GLN C . 31080 1 802 . 1 . 1 75 75 GLN CA C 13 55.817 0.013 . 1 . . . . A 75 GLN CA . 31080 1 803 . 1 . 1 75 75 GLN CB C 13 32.285 0.000 . 1 . . . . A 75 GLN CB . 31080 1 804 . 1 . 1 75 75 GLN N N 15 118.394 0.032 . 1 . . . . A 75 GLN N . 31080 1 805 . 1 . 1 75 75 GLN NE2 N 15 110.851 0.163 . 1 . . . . A 75 GLN NE2 . 31080 1 806 . 1 . 1 76 76 GLU H H 1 8.638 0.000 . 1 . . . . A 76 GLU H . 31080 1 807 . 1 . 1 76 76 GLU C C 13 176.531 0.000 . 1 . . . . A 76 GLU C . 31080 1 808 . 1 . 1 76 76 GLU CA C 13 59.404 0.000 . 1 . . . . A 76 GLU CA . 31080 1 809 . 1 . 1 76 76 GLU CB C 13 29.868 0.000 . 1 . . . . A 76 GLU CB . 31080 1 810 . 1 . 1 77 77 LYS H H 1 7.989 0.027 . 1 . . . . A 77 LYS H . 31080 1 811 . 1 . 1 77 77 LYS HA H 1 4.683 0.018 . 1 . . . . A 77 LYS HA . 31080 1 812 . 1 . 1 77 77 LYS HB2 H 1 1.664 0.000 . 1 . . . . A 77 LYS HB2 . 31080 1 813 . 1 . 1 77 77 LYS HG2 H 1 1.351 0.000 . 2 . . . . A 77 LYS HG2 . 31080 1 814 . 1 . 1 77 77 LYS HG3 H 1 1.217 0.000 . 2 . . . . A 77 LYS HG3 . 31080 1 815 . 1 . 1 77 77 LYS HE2 H 1 2.957 0.000 . 1 . . . . A 77 LYS HE2 . 31080 1 816 . 1 . 1 77 77 LYS C C 13 174.455 0.003 . 1 . . . . A 77 LYS C . 31080 1 817 . 1 . 1 77 77 LYS CA C 13 55.307 0.023 . 1 . . . . A 77 LYS CA . 31080 1 818 . 1 . 1 77 77 LYS CB C 13 33.995 0.075 . 1 . . . . A 77 LYS CB . 31080 1 819 . 1 . 1 77 77 LYS CG C 13 24.651 0.006 . 1 . . . . A 77 LYS CG . 31080 1 820 . 1 . 1 77 77 LYS CD C 13 29.153 0.000 . 1 . . . . A 77 LYS CD . 31080 1 821 . 1 . 1 77 77 LYS N N 15 117.869 0.068 . 1 . . . . A 77 LYS N . 31080 1 822 . 1 . 1 78 78 ILE H H 1 7.835 0.026 . 1 . . . . A 78 ILE H . 31080 1 823 . 1 . 1 78 78 ILE HA H 1 3.861 0.007 . 1 . . . . A 78 ILE HA . 31080 1 824 . 1 . 1 78 78 ILE HB H 1 1.252 0.006 . 1 . . . . A 78 ILE HB . 31080 1 825 . 1 . 1 78 78 ILE HG12 H 1 1.117 0.016 . 1 . . . . A 78 ILE HG12 . 31080 1 826 . 1 . 1 78 78 ILE HG21 H 1 0.546 0.011 . 1 . . . . A 78 ILE HG21 . 31080 1 827 . 1 . 1 78 78 ILE HG22 H 1 0.546 0.011 . 1 . . . . A 78 ILE HG22 . 31080 1 828 . 1 . 1 78 78 ILE HG23 H 1 0.546 0.011 . 1 . . . . A 78 ILE HG23 . 31080 1 829 . 1 . 1 78 78 ILE HD11 H 1 0.673 0.008 . 1 . . . . A 78 ILE HD11 . 31080 1 830 . 1 . 1 78 78 ILE HD12 H 1 0.673 0.008 . 1 . . . . A 78 ILE HD12 . 31080 1 831 . 1 . 1 78 78 ILE HD13 H 1 0.673 0.008 . 1 . . . . A 78 ILE HD13 . 31080 1 832 . 1 . 1 78 78 ILE C C 13 175.554 0.000 . 1 . . . . A 78 ILE C . 31080 1 833 . 1 . 1 78 78 ILE CA C 13 60.966 0.067 . 1 . . . . A 78 ILE CA . 31080 1 834 . 1 . 1 78 78 ILE CB C 13 37.451 0.025 . 1 . . . . A 78 ILE CB . 31080 1 835 . 1 . 1 78 78 ILE CG2 C 13 16.506 0.024 . 1 . . . . A 78 ILE CG2 . 31080 1 836 . 1 . 1 78 78 ILE CD1 C 13 12.764 0.031 . 1 . . . . A 78 ILE CD1 . 31080 1 837 . 1 . 1 78 78 ILE N N 15 126.255 0.074 . 1 . . . . A 78 ILE N . 31080 1 838 . 1 . 1 79 79 THR H H 1 8.166 0.026 . 1 . . . . A 79 THR H . 31080 1 839 . 1 . 1 79 79 THR HA H 1 4.362 0.000 . 1 . . . . A 79 THR HA . 31080 1 840 . 1 . 1 79 79 THR HB H 1 4.423 0.011 . 1 . . . . A 79 THR HB . 31080 1 841 . 1 . 1 79 79 THR HG21 H 1 1.071 0.000 . 1 . . . . A 79 THR HG21 . 31080 1 842 . 1 . 1 79 79 THR HG22 H 1 1.071 0.000 . 1 . . . . A 79 THR HG22 . 31080 1 843 . 1 . 1 79 79 THR HG23 H 1 1.071 0.000 . 1 . . . . A 79 THR HG23 . 31080 1 844 . 1 . 1 79 79 THR C C 13 175.228 0.008 . 1 . . . . A 79 THR C . 31080 1 845 . 1 . 1 79 79 THR CA C 13 60.846 0.063 . 1 . . . . A 79 THR CA . 31080 1 846 . 1 . 1 79 79 THR CB C 13 69.930 0.017 . 1 . . . . A 79 THR CB . 31080 1 847 . 1 . 1 79 79 THR CG2 C 13 21.272 0.028 . 1 . . . . A 79 THR CG2 . 31080 1 848 . 1 . 1 79 79 THR N N 15 116.450 0.076 . 1 . . . . A 79 THR N . 31080 1 849 . 1 . 1 80 80 ARG H H 1 7.541 0.026 . 1 . . . . A 80 ARG H . 31080 1 850 . 1 . 1 80 80 ARG HA H 1 4.607 0.005 . 1 . . . . A 80 ARG HA . 31080 1 851 . 1 . 1 80 80 ARG HB2 H 1 1.988 0.017 . 1 . . . . A 80 ARG HB2 . 31080 1 852 . 1 . 1 80 80 ARG HG2 H 1 1.450 0.000 . 2 . . . . A 80 ARG HG2 . 31080 1 853 . 1 . 1 80 80 ARG HG3 H 1 1.633 0.000 . 2 . . . . A 80 ARG HG3 . 31080 1 854 . 1 . 1 80 80 ARG HE H 1 7.510 0.001 . 1 . . . . A 80 ARG HE . 31080 1 855 . 1 . 1 80 80 ARG C C 13 174.538 0.009 . 1 . . . . A 80 ARG C . 31080 1 856 . 1 . 1 80 80 ARG CA C 13 55.761 0.035 . 1 . . . . A 80 ARG CA . 31080 1 857 . 1 . 1 80 80 ARG CB C 13 30.886 0.033 . 1 . . . . A 80 ARG CB . 31080 1 858 . 1 . 1 80 80 ARG CG C 13 27.975 0.012 . 1 . . . . A 80 ARG CG . 31080 1 859 . 1 . 1 80 80 ARG CD C 13 43.533 0.000 . 1 . . . . A 80 ARG CD . 31080 1 860 . 1 . 1 80 80 ARG N N 15 123.953 0.082 . 1 . . . . A 80 ARG N . 31080 1 861 . 1 . 1 80 80 ARG NE N 15 81.113 0.074 . 1 . . . . A 80 ARG NE . 31080 1 862 . 1 . 1 81 81 THR H H 1 9.000 0.027 . 1 . . . . A 81 THR H . 31080 1 863 . 1 . 1 81 81 THR HA H 1 4.601 0.007 . 1 . . . . A 81 THR HA . 31080 1 864 . 1 . 1 81 81 THR HB H 1 4.851 0.034 . 1 . . . . A 81 THR HB . 31080 1 865 . 1 . 1 81 81 THR HG21 H 1 1.423 0.000 . 1 . . . . A 81 THR HG21 . 31080 1 866 . 1 . 1 81 81 THR HG22 H 1 1.423 0.000 . 1 . . . . A 81 THR HG22 . 31080 1 867 . 1 . 1 81 81 THR HG23 H 1 1.423 0.000 . 1 . . . . A 81 THR HG23 . 31080 1 868 . 1 . 1 81 81 THR C C 13 176.367 0.009 . 1 . . . . A 81 THR C . 31080 1 869 . 1 . 1 81 81 THR CA C 13 61.026 0.062 . 1 . . . . A 81 THR CA . 31080 1 870 . 1 . 1 81 81 THR CB C 13 71.687 0.020 . 1 . . . . A 81 THR CB . 31080 1 871 . 1 . 1 81 81 THR CG2 C 13 22.042 0.031 . 1 . . . . A 81 THR CG2 . 31080 1 872 . 1 . 1 81 81 THR N N 15 113.720 0.074 . 1 . . . . A 81 THR N . 31080 1 873 . 1 . 1 82 82 LYS H H 1 8.871 0.028 . 1 . . . . A 82 LYS H . 31080 1 874 . 1 . 1 82 82 LYS HA H 1 3.423 0.012 . 1 . . . . A 82 LYS HA . 31080 1 875 . 1 . 1 82 82 LYS HB2 H 1 1.375 0.000 . 2 . . . . A 82 LYS HB2 . 31080 1 876 . 1 . 1 82 82 LYS HB3 H 1 1.107 0.000 . 2 . . . . A 82 LYS HB3 . 31080 1 877 . 1 . 1 82 82 LYS HG2 H 1 0.742 0.000 . 2 . . . . A 82 LYS HG2 . 31080 1 878 . 1 . 1 82 82 LYS HG3 H 1 1.052 0.000 . 2 . . . . A 82 LYS HG3 . 31080 1 879 . 1 . 1 82 82 LYS HD2 H 1 1.484 0.000 . 1 . . . . A 82 LYS HD2 . 31080 1 880 . 1 . 1 82 82 LYS HE2 H 1 2.811 0.000 . 1 . . . . A 82 LYS HE2 . 31080 1 881 . 1 . 1 82 82 LYS C C 13 177.710 0.003 . 1 . . . . A 82 LYS C . 31080 1 882 . 1 . 1 82 82 LYS CA C 13 60.459 0.051 . 1 . . . . A 82 LYS CA . 31080 1 883 . 1 . 1 82 82 LYS CB C 13 32.038 0.022 . 1 . . . . A 82 LYS CB . 31080 1 884 . 1 . 1 82 82 LYS CG C 13 24.578 0.071 . 1 . . . . A 82 LYS CG . 31080 1 885 . 1 . 1 82 82 LYS CD C 13 29.768 0.000 . 1 . . . . A 82 LYS CD . 31080 1 886 . 1 . 1 82 82 LYS CE C 13 41.810 0.044 . 1 . . . . A 82 LYS CE . 31080 1 887 . 1 . 1 82 82 LYS N N 15 122.598 0.054 . 1 . . . . A 82 LYS N . 31080 1 888 . 1 . 1 83 83 GLU H H 1 8.520 0.025 . 1 . . . . A 83 GLU H . 31080 1 889 . 1 . 1 83 83 GLU HA H 1 3.898 0.006 . 1 . . . . A 83 GLU HA . 31080 1 890 . 1 . 1 83 83 GLU HB2 H 1 1.902 0.009 . 2 . . . . A 83 GLU HB2 . 31080 1 891 . 1 . 1 83 83 GLU HB3 H 1 2.054 0.018 . 2 . . . . A 83 GLU HB3 . 31080 1 892 . 1 . 1 83 83 GLU HG2 H 1 2.457 0.000 . 2 . . . . A 83 GLU HG2 . 31080 1 893 . 1 . 1 83 83 GLU HG3 H 1 2.212 0.003 . 2 . . . . A 83 GLU HG3 . 31080 1 894 . 1 . 1 83 83 GLU C C 13 179.763 0.001 . 1 . . . . A 83 GLU C . 31080 1 895 . 1 . 1 83 83 GLU CA C 13 60.850 0.060 . 1 . . . . A 83 GLU CA . 31080 1 896 . 1 . 1 83 83 GLU CB C 13 28.659 0.045 . 1 . . . . A 83 GLU CB . 31080 1 897 . 1 . 1 83 83 GLU CG C 13 37.394 0.000 . 1 . . . . A 83 GLU CG . 31080 1 898 . 1 . 1 83 83 GLU N N 15 118.267 0.106 . 1 . . . . A 83 GLU N . 31080 1 899 . 1 . 1 84 84 GLU H H 1 7.923 0.022 . 1 . . . . A 84 GLU H . 31080 1 900 . 1 . 1 84 84 GLU HA H 1 3.961 0.003 . 1 . . . . A 84 GLU HA . 31080 1 901 . 1 . 1 84 84 GLU HB2 H 1 1.898 0.015 . 1 . . . . A 84 GLU HB2 . 31080 1 902 . 1 . 1 84 84 GLU C C 13 179.865 0.009 . 1 . . . . A 84 GLU C . 31080 1 903 . 1 . 1 84 84 GLU CA C 13 59.053 0.031 . 1 . . . . A 84 GLU CA . 31080 1 904 . 1 . 1 84 84 GLU CB C 13 30.104 0.052 . 1 . . . . A 84 GLU CB . 31080 1 905 . 1 . 1 84 84 GLU CG C 13 37.599 0.000 . 1 . . . . A 84 GLU CG . 31080 1 906 . 1 . 1 84 84 GLU N N 15 121.750 0.053 . 1 . . . . A 84 GLU N . 31080 1 907 . 1 . 1 85 85 ALA H H 1 8.639 0.025 . 1 . . . . A 85 ALA H . 31080 1 908 . 1 . 1 85 85 ALA HA H 1 3.982 0.009 . 1 . . . . A 85 ALA HA . 31080 1 909 . 1 . 1 85 85 ALA HB1 H 1 1.424 0.012 . 1 . . . . A 85 ALA HB1 . 31080 1 910 . 1 . 1 85 85 ALA HB2 H 1 1.424 0.012 . 1 . . . . A 85 ALA HB2 . 31080 1 911 . 1 . 1 85 85 ALA HB3 H 1 1.424 0.012 . 1 . . . . A 85 ALA HB3 . 31080 1 912 . 1 . 1 85 85 ALA C C 13 177.922 0.006 . 1 . . . . A 85 ALA C . 31080 1 913 . 1 . 1 85 85 ALA CA C 13 55.056 0.023 . 1 . . . . A 85 ALA CA . 31080 1 914 . 1 . 1 85 85 ALA CB C 13 18.847 0.085 . 1 . . . . A 85 ALA CB . 31080 1 915 . 1 . 1 85 85 ALA N N 15 122.063 0.057 . 1 . . . . A 85 ALA N . 31080 1 916 . 1 . 1 86 86 LEU H H 1 8.160 0.027 . 1 . . . . A 86 LEU H . 31080 1 917 . 1 . 1 86 86 LEU HA H 1 3.884 0.012 . 1 . . . . A 86 LEU HA . 31080 1 918 . 1 . 1 86 86 LEU HB2 H 1 2.010 0.000 . 2 . . . . A 86 LEU HB2 . 31080 1 919 . 1 . 1 86 86 LEU HB3 H 1 1.684 0.000 . 2 . . . . A 86 LEU HB3 . 31080 1 920 . 1 . 1 86 86 LEU HG H 1 1.452 0.000 . 1 . . . . A 86 LEU HG . 31080 1 921 . 1 . 1 86 86 LEU HD11 H 1 1.081 0.004 . 2 . . . . A 86 LEU HD11 . 31080 1 922 . 1 . 1 86 86 LEU HD12 H 1 1.081 0.004 . 2 . . . . A 86 LEU HD12 . 31080 1 923 . 1 . 1 86 86 LEU HD13 H 1 1.081 0.004 . 2 . . . . A 86 LEU HD13 . 31080 1 924 . 1 . 1 86 86 LEU HD21 H 1 1.014 0.011 . 2 . . . . A 86 LEU HD21 . 31080 1 925 . 1 . 1 86 86 LEU HD22 H 1 1.014 0.011 . 2 . . . . A 86 LEU HD22 . 31080 1 926 . 1 . 1 86 86 LEU HD23 H 1 1.014 0.011 . 2 . . . . A 86 LEU HD23 . 31080 1 927 . 1 . 1 86 86 LEU C C 13 177.753 0.018 . 1 . . . . A 86 LEU C . 31080 1 928 . 1 . 1 86 86 LEU CA C 13 57.494 0.036 . 1 . . . . A 86 LEU CA . 31080 1 929 . 1 . 1 86 86 LEU CB C 13 41.450 0.020 . 1 . . . . A 86 LEU CB . 31080 1 930 . 1 . 1 86 86 LEU CG C 13 26.977 0.000 . 1 . . . . A 86 LEU CG . 31080 1 931 . 1 . 1 86 86 LEU CD1 C 13 25.743 0.011 . 2 . . . . A 86 LEU CD1 . 31080 1 932 . 1 . 1 86 86 LEU CD2 C 13 22.949 0.000 . 2 . . . . A 86 LEU CD2 . 31080 1 933 . 1 . 1 86 86 LEU N N 15 120.160 0.065 . 1 . . . . A 86 LEU N . 31080 1 934 . 1 . 1 87 87 GLU H H 1 7.671 0.026 . 1 . . . . A 87 GLU H . 31080 1 935 . 1 . 1 87 87 GLU HA H 1 4.027 0.010 . 1 . . . . A 87 GLU HA . 31080 1 936 . 1 . 1 87 87 GLU HB2 H 1 2.297 0.000 . 2 . . . . A 87 GLU HB2 . 31080 1 937 . 1 . 1 87 87 GLU HB3 H 1 2.057 0.000 . 2 . . . . A 87 GLU HB3 . 31080 1 938 . 1 . 1 87 87 GLU C C 13 180.290 0.002 . 1 . . . . A 87 GLU C . 31080 1 939 . 1 . 1 87 87 GLU CA C 13 59.496 0.059 . 1 . . . . A 87 GLU CA . 31080 1 940 . 1 . 1 87 87 GLU CB C 13 29.262 0.060 . 1 . . . . A 87 GLU CB . 31080 1 941 . 1 . 1 87 87 GLU CG C 13 36.073 0.000 . 1 . . . . A 87 GLU CG . 31080 1 942 . 1 . 1 87 87 GLU N N 15 119.312 0.105 . 1 . . . . A 87 GLU N . 31080 1 943 . 1 . 1 88 88 LEU H H 1 7.753 0.025 . 1 . . . . A 88 LEU H . 31080 1 944 . 1 . 1 88 88 LEU HA H 1 3.610 0.012 . 1 . . . . A 88 LEU HA . 31080 1 945 . 1 . 1 88 88 LEU HB2 H 1 0.984 0.010 . 2 . . . . A 88 LEU HB2 . 31080 1 946 . 1 . 1 88 88 LEU HB3 H 1 1.936 0.000 . 2 . . . . A 88 LEU HB3 . 31080 1 947 . 1 . 1 88 88 LEU HG H 1 1.534 0.010 . 1 . . . . A 88 LEU HG . 31080 1 948 . 1 . 1 88 88 LEU HD11 H 1 0.817 0.000 . 2 . . . . A 88 LEU HD11 . 31080 1 949 . 1 . 1 88 88 LEU HD12 H 1 0.817 0.000 . 2 . . . . A 88 LEU HD12 . 31080 1 950 . 1 . 1 88 88 LEU HD13 H 1 0.817 0.000 . 2 . . . . A 88 LEU HD13 . 31080 1 951 . 1 . 1 88 88 LEU HD21 H 1 0.651 0.002 . 2 . . . . A 88 LEU HD21 . 31080 1 952 . 1 . 1 88 88 LEU HD22 H 1 0.651 0.002 . 2 . . . . A 88 LEU HD22 . 31080 1 953 . 1 . 1 88 88 LEU HD23 H 1 0.651 0.002 . 2 . . . . A 88 LEU HD23 . 31080 1 954 . 1 . 1 88 88 LEU C C 13 178.541 0.017 . 1 . . . . A 88 LEU C . 31080 1 955 . 1 . 1 88 88 LEU CA C 13 57.687 0.058 . 1 . . . . A 88 LEU CA . 31080 1 956 . 1 . 1 88 88 LEU CB C 13 41.556 0.029 . 1 . . . . A 88 LEU CB . 31080 1 957 . 1 . 1 88 88 LEU CD1 C 13 25.328 0.003 . 2 . . . . A 88 LEU CD1 . 31080 1 958 . 1 . 1 88 88 LEU CD2 C 13 22.642 0.000 . 2 . . . . A 88 LEU CD2 . 31080 1 959 . 1 . 1 88 88 LEU N N 15 121.289 0.067 . 1 . . . . A 88 LEU N . 31080 1 960 . 1 . 1 89 89 ILE H H 1 8.016 0.029 . 1 . . . . A 89 ILE H . 31080 1 961 . 1 . 1 89 89 ILE HA H 1 3.632 0.018 . 1 . . . . A 89 ILE HA . 31080 1 962 . 1 . 1 89 89 ILE HB H 1 2.288 0.005 . 1 . . . . A 89 ILE HB . 31080 1 963 . 1 . 1 89 89 ILE HG12 H 1 1.520 0.000 . 2 . . . . A 89 ILE HG12 . 31080 1 964 . 1 . 1 89 89 ILE HG13 H 1 1.198 0.002 . 2 . . . . A 89 ILE HG13 . 31080 1 965 . 1 . 1 89 89 ILE HG21 H 1 0.788 0.002 . 1 . . . . A 89 ILE HG21 . 31080 1 966 . 1 . 1 89 89 ILE HG22 H 1 0.788 0.002 . 1 . . . . A 89 ILE HG22 . 31080 1 967 . 1 . 1 89 89 ILE HG23 H 1 0.788 0.002 . 1 . . . . A 89 ILE HG23 . 31080 1 968 . 1 . 1 89 89 ILE HD11 H 1 0.715 0.001 . 1 . . . . A 89 ILE HD11 . 31080 1 969 . 1 . 1 89 89 ILE HD12 H 1 0.715 0.001 . 1 . . . . A 89 ILE HD12 . 31080 1 970 . 1 . 1 89 89 ILE HD13 H 1 0.715 0.001 . 1 . . . . A 89 ILE HD13 . 31080 1 971 . 1 . 1 89 89 ILE C C 13 177.406 0.002 . 1 . . . . A 89 ILE C . 31080 1 972 . 1 . 1 89 89 ILE CA C 13 62.567 0.077 . 1 . . . . A 89 ILE CA . 31080 1 973 . 1 . 1 89 89 ILE CB C 13 35.394 0.036 . 1 . . . . A 89 ILE CB . 31080 1 974 . 1 . 1 89 89 ILE CG1 C 13 27.103 0.111 . 1 . . . . A 89 ILE CG1 . 31080 1 975 . 1 . 1 89 89 ILE CG2 C 13 16.429 0.009 . 1 . . . . A 89 ILE CG2 . 31080 1 976 . 1 . 1 89 89 ILE CD1 C 13 10.500 0.000 . 1 . . . . A 89 ILE CD1 . 31080 1 977 . 1 . 1 89 89 ILE N N 15 120.230 0.056 . 1 . . . . A 89 ILE N . 31080 1 978 . 1 . 1 90 90 ASN H H 1 8.689 0.024 . 1 . . . . A 90 ASN H . 31080 1 979 . 1 . 1 90 90 ASN HA H 1 4.514 0.011 . 1 . . . . A 90 ASN HA . 31080 1 980 . 1 . 1 90 90 ASN HB2 H 1 2.760 0.000 . 2 . . . . A 90 ASN HB2 . 31080 1 981 . 1 . 1 90 90 ASN HB3 H 1 2.650 0.000 . 2 . . . . A 90 ASN HB3 . 31080 1 982 . 1 . 1 90 90 ASN HD21 H 1 7.248 0.029 . 1 . . . . A 90 ASN HD21 . 31080 1 983 . 1 . 1 90 90 ASN HD22 H 1 6.565 0.003 . 1 . . . . A 90 ASN HD22 . 31080 1 984 . 1 . 1 90 90 ASN C C 13 179.073 0.005 . 1 . . . . A 90 ASN C . 31080 1 985 . 1 . 1 90 90 ASN CA C 13 56.016 0.049 . 1 . . . . A 90 ASN CA . 31080 1 986 . 1 . 1 90 90 ASN CB C 13 37.649 0.057 . 1 . . . . A 90 ASN CB . 31080 1 987 . 1 . 1 90 90 ASN N N 15 118.894 0.058 . 1 . . . . A 90 ASN N . 31080 1 988 . 1 . 1 90 90 ASN ND2 N 15 109.638 0.173 . 1 . . . . A 90 ASN ND2 . 31080 1 989 . 1 . 1 91 91 GLY H H 1 7.941 0.027 . 1 . . . . A 91 GLY H . 31080 1 990 . 1 . 1 91 91 GLY HA2 H 1 3.854 0.010 . 1 . . . . A 91 GLY HA2 . 31080 1 991 . 1 . 1 91 91 GLY C C 13 176.735 0.005 . 1 . . . . A 91 GLY C . 31080 1 992 . 1 . 1 91 91 GLY CA C 13 47.051 0.039 . 1 . . . . A 91 GLY CA . 31080 1 993 . 1 . 1 91 91 GLY N N 15 110.131 0.058 . 1 . . . . A 91 GLY N . 31080 1 994 . 1 . 1 92 92 TYR H H 1 8.109 0.024 . 1 . . . . A 92 TYR H . 31080 1 995 . 1 . 1 92 92 TYR HA H 1 4.428 0.000 . 1 . . . . A 92 TYR HA . 31080 1 996 . 1 . 1 92 92 TYR HB2 H 1 3.157 0.028 . 2 . . . . A 92 TYR HB2 . 31080 1 997 . 1 . 1 92 92 TYR HB3 H 1 2.848 0.016 . 2 . . . . A 92 TYR HB3 . 31080 1 998 . 1 . 1 92 92 TYR HD1 H 1 6.604 0.000 . 1 . . . . A 92 TYR HD1 . 31080 1 999 . 1 . 1 92 92 TYR HD2 H 1 6.604 0.000 . 1 . . . . A 92 TYR HD2 . 31080 1 1000 . 1 . 1 92 92 TYR HE1 H 1 6.132 0.000 . 1 . . . . A 92 TYR HE1 . 31080 1 1001 . 1 . 1 92 92 TYR HE2 H 1 6.132 0.000 . 1 . . . . A 92 TYR HE2 . 31080 1 1002 . 1 . 1 92 92 TYR C C 13 178.109 0.004 . 1 . . . . A 92 TYR C . 31080 1 1003 . 1 . 1 92 92 TYR CA C 13 58.609 0.073 . 1 . . . . A 92 TYR CA . 31080 1 1004 . 1 . 1 92 92 TYR CB C 13 35.941 0.044 . 1 . . . . A 92 TYR CB . 31080 1 1005 . 1 . 1 92 92 TYR CD1 C 13 131.254 0.000 . 1 . . . . A 92 TYR CD1 . 31080 1 1006 . 1 . 1 92 92 TYR CD2 C 13 131.254 0.000 . 1 . . . . A 92 TYR CD2 . 31080 1 1007 . 1 . 1 92 92 TYR CE1 C 13 117.196 0.000 . 1 . . . . A 92 TYR CE1 . 31080 1 1008 . 1 . 1 92 92 TYR CE2 C 13 117.196 0.000 . 1 . . . . A 92 TYR CE2 . 31080 1 1009 . 1 . 1 92 92 TYR N N 15 123.155 0.065 . 1 . . . . A 92 TYR N . 31080 1 1010 . 1 . 1 93 93 ILE H H 1 8.603 0.024 . 1 . . . . A 93 ILE H . 31080 1 1011 . 1 . 1 93 93 ILE HA H 1 3.526 0.009 . 1 . . . . A 93 ILE HA . 31080 1 1012 . 1 . 1 93 93 ILE HB H 1 2.068 0.010 . 1 . . . . A 93 ILE HB . 31080 1 1013 . 1 . 1 93 93 ILE HG21 H 1 0.981 0.011 . 1 . . . . A 93 ILE HG21 . 31080 1 1014 . 1 . 1 93 93 ILE HG22 H 1 0.981 0.011 . 1 . . . . A 93 ILE HG22 . 31080 1 1015 . 1 . 1 93 93 ILE HG23 H 1 0.981 0.011 . 1 . . . . A 93 ILE HG23 . 31080 1 1016 . 1 . 1 93 93 ILE HD11 H 1 1.000 0.000 . 1 . . . . A 93 ILE HD11 . 31080 1 1017 . 1 . 1 93 93 ILE HD12 H 1 1.000 0.000 . 1 . . . . A 93 ILE HD12 . 31080 1 1018 . 1 . 1 93 93 ILE HD13 H 1 1.000 0.000 . 1 . . . . A 93 ILE HD13 . 31080 1 1019 . 1 . 1 93 93 ILE C C 13 177.794 0.007 . 1 . . . . A 93 ILE C . 31080 1 1020 . 1 . 1 93 93 ILE CA C 13 67.111 0.050 . 1 . . . . A 93 ILE CA . 31080 1 1021 . 1 . 1 93 93 ILE CB C 13 38.267 0.032 . 1 . . . . A 93 ILE CB . 31080 1 1022 . 1 . 1 93 93 ILE CG1 C 13 30.705 0.000 . 1 . . . . A 93 ILE CG1 . 31080 1 1023 . 1 . 1 93 93 ILE CG2 C 13 17.237 0.061 . 1 . . . . A 93 ILE CG2 . 31080 1 1024 . 1 . 1 93 93 ILE CD1 C 13 14.096 0.000 . 1 . . . . A 93 ILE CD1 . 31080 1 1025 . 1 . 1 93 93 ILE N N 15 118.884 0.071 . 1 . . . . A 93 ILE N . 31080 1 1026 . 1 . 1 94 94 GLN H H 1 7.761 0.026 . 1 . . . . A 94 GLN H . 31080 1 1027 . 1 . 1 94 94 GLN HA H 1 4.038 0.008 . 1 . . . . A 94 GLN HA . 31080 1 1028 . 1 . 1 94 94 GLN HB2 H 1 2.256 0.000 . 1 . . . . A 94 GLN HB2 . 31080 1 1029 . 1 . 1 94 94 GLN HG2 H 1 2.511 0.000 . 1 . . . . A 94 GLN HG2 . 31080 1 1030 . 1 . 1 94 94 GLN HE21 H 1 6.871 0.027 . 1 . . . . A 94 GLN HE21 . 31080 1 1031 . 1 . 1 94 94 GLN HE22 H 1 7.446 0.026 . 1 . . . . A 94 GLN HE22 . 31080 1 1032 . 1 . 1 94 94 GLN C C 13 179.254 0.006 . 1 . . . . A 94 GLN C . 31080 1 1033 . 1 . 1 94 94 GLN CA C 13 59.144 0.063 . 1 . . . . A 94 GLN CA . 31080 1 1034 . 1 . 1 94 94 GLN CB C 13 28.014 0.035 . 1 . . . . A 94 GLN CB . 31080 1 1035 . 1 . 1 94 94 GLN CG C 13 33.567 0.041 . 1 . . . . A 94 GLN CG . 31080 1 1036 . 1 . 1 94 94 GLN N N 15 117.499 0.072 . 1 . . . . A 94 GLN N . 31080 1 1037 . 1 . 1 94 94 GLN NE2 N 15 111.841 0.182 . 1 . . . . A 94 GLN NE2 . 31080 1 1038 . 1 . 1 95 95 LYS H H 1 8.062 0.026 . 1 . . . . A 95 LYS H . 31080 1 1039 . 1 . 1 95 95 LYS HA H 1 4.096 0.009 . 1 . . . . A 95 LYS HA . 31080 1 1040 . 1 . 1 95 95 LYS HB2 H 1 2.145 0.000 . 1 . . . . A 95 LYS HB2 . 31080 1 1041 . 1 . 1 95 95 LYS HD2 H 1 1.742 0.000 . 1 . . . . A 95 LYS HD2 . 31080 1 1042 . 1 . 1 95 95 LYS C C 13 178.313 0.004 . 1 . . . . A 95 LYS C . 31080 1 1043 . 1 . 1 95 95 LYS CA C 13 59.678 0.041 . 1 . . . . A 95 LYS CA . 31080 1 1044 . 1 . 1 95 95 LYS CB C 13 33.579 0.007 . 1 . . . . A 95 LYS CB . 31080 1 1045 . 1 . 1 95 95 LYS CG C 13 25.822 0.000 . 1 . . . . A 95 LYS CG . 31080 1 1046 . 1 . 1 95 95 LYS N N 15 120.253 0.076 . 1 . . . . A 95 LYS N . 31080 1 1047 . 1 . 1 96 96 ILE H H 1 8.151 0.025 . 1 . . . . A 96 ILE H . 31080 1 1048 . 1 . 1 96 96 ILE HA H 1 4.302 0.013 . 1 . . . . A 96 ILE HA . 31080 1 1049 . 1 . 1 96 96 ILE HB H 1 1.830 0.011 . 1 . . . . A 96 ILE HB . 31080 1 1050 . 1 . 1 96 96 ILE HG21 H 1 1.140 0.001 . 1 . . . . A 96 ILE HG21 . 31080 1 1051 . 1 . 1 96 96 ILE HG22 H 1 1.140 0.001 . 1 . . . . A 96 ILE HG22 . 31080 1 1052 . 1 . 1 96 96 ILE HG23 H 1 1.140 0.001 . 1 . . . . A 96 ILE HG23 . 31080 1 1053 . 1 . 1 96 96 ILE HD11 H 1 0.813 0.011 . 1 . . . . A 96 ILE HD11 . 31080 1 1054 . 1 . 1 96 96 ILE HD12 H 1 0.813 0.011 . 1 . . . . A 96 ILE HD12 . 31080 1 1055 . 1 . 1 96 96 ILE HD13 H 1 0.813 0.011 . 1 . . . . A 96 ILE HD13 . 31080 1 1056 . 1 . 1 96 96 ILE C C 13 181.240 0.012 . 1 . . . . A 96 ILE C . 31080 1 1057 . 1 . 1 96 96 ILE CA C 13 63.903 0.074 . 1 . . . . A 96 ILE CA . 31080 1 1058 . 1 . 1 96 96 ILE CB C 13 39.012 0.065 . 1 . . . . A 96 ILE CB . 31080 1 1059 . 1 . 1 96 96 ILE CG1 C 13 29.640 0.072 . 1 . . . . A 96 ILE CG1 . 31080 1 1060 . 1 . 1 96 96 ILE CG2 C 13 18.145 0.024 . 1 . . . . A 96 ILE CG2 . 31080 1 1061 . 1 . 1 96 96 ILE CD1 C 13 14.858 0.038 . 1 . . . . A 96 ILE CD1 . 31080 1 1062 . 1 . 1 96 96 ILE N N 15 120.042 0.077 . 1 . . . . A 96 ILE N . 31080 1 1063 . 1 . 1 97 97 LYS H H 1 9.012 0.024 . 1 . . . . A 97 LYS H . 31080 1 1064 . 1 . 1 97 97 LYS HA H 1 4.103 0.008 . 1 . . . . A 97 LYS HA . 31080 1 1065 . 1 . 1 97 97 LYS HB2 H 1 1.977 0.000 . 2 . . . . A 97 LYS HB2 . 31080 1 1066 . 1 . 1 97 97 LYS HB3 H 1 1.897 0.015 . 2 . . . . A 97 LYS HB3 . 31080 1 1067 . 1 . 1 97 97 LYS HG2 H 1 1.508 0.007 . 1 . . . . A 97 LYS HG2 . 31080 1 1068 . 1 . 1 97 97 LYS HD2 H 1 1.713 0.000 . 1 . . . . A 97 LYS HD2 . 31080 1 1069 . 1 . 1 97 97 LYS C C 13 178.931 0.001 . 1 . . . . A 97 LYS C . 31080 1 1070 . 1 . 1 97 97 LYS CA C 13 59.869 0.028 . 1 . . . . A 97 LYS CA . 31080 1 1071 . 1 . 1 97 97 LYS CB C 13 32.508 0.016 . 1 . . . . A 97 LYS CB . 31080 1 1072 . 1 . 1 97 97 LYS CG C 13 26.162 0.070 . 1 . . . . A 97 LYS CG . 31080 1 1073 . 1 . 1 97 97 LYS CD C 13 29.412 0.000 . 1 . . . . A 97 LYS CD . 31080 1 1074 . 1 . 1 97 97 LYS N N 15 120.977 0.074 . 1 . . . . A 97 LYS N . 31080 1 1075 . 1 . 1 98 98 SER H H 1 8.131 0.025 . 1 . . . . A 98 SER H . 31080 1 1076 . 1 . 1 98 98 SER HA H 1 4.435 0.015 . 1 . . . . A 98 SER HA . 31080 1 1077 . 1 . 1 98 98 SER HB2 H 1 4.146 0.000 . 2 . . . . A 98 SER HB2 . 31080 1 1078 . 1 . 1 98 98 SER HB3 H 1 4.052 0.000 . 2 . . . . A 98 SER HB3 . 31080 1 1079 . 1 . 1 98 98 SER C C 13 175.604 0.002 . 1 . . . . A 98 SER C . 31080 1 1080 . 1 . 1 98 98 SER CA C 13 59.402 0.091 . 1 . . . . A 98 SER CA . 31080 1 1081 . 1 . 1 98 98 SER CB C 13 64.125 0.040 . 1 . . . . A 98 SER CB . 31080 1 1082 . 1 . 1 98 98 SER N N 15 111.532 0.058 . 1 . . . . A 98 SER N . 31080 1 1083 . 1 . 1 99 99 GLY H H 1 7.802 0.023 . 1 . . . . A 99 GLY H . 31080 1 1084 . 1 . 1 99 99 GLY HA2 H 1 4.254 0.007 . 2 . . . . A 99 GLY HA2 . 31080 1 1085 . 1 . 1 99 99 GLY HA3 H 1 3.912 0.008 . 2 . . . . A 99 GLY HA3 . 31080 1 1086 . 1 . 1 99 99 GLY C C 13 174.398 0.002 . 1 . . . . A 99 GLY C . 31080 1 1087 . 1 . 1 99 99 GLY CA C 13 45.392 0.056 . 1 . . . . A 99 GLY CA . 31080 1 1088 . 1 . 1 99 99 GLY N N 15 110.340 0.059 . 1 . . . . A 99 GLY N . 31080 1 1089 . 1 . 1 100 100 GLU H H 1 8.243 0.029 . 1 . . . . A 100 GLU H . 31080 1 1090 . 1 . 1 100 100 GLU HA H 1 4.040 0.008 . 1 . . . . A 100 GLU HA . 31080 1 1091 . 1 . 1 100 100 GLU HB2 H 1 2.062 0.001 . 1 . . . . A 100 GLU HB2 . 31080 1 1092 . 1 . 1 100 100 GLU HG2 H 1 2.367 0.006 . 1 . . . . A 100 GLU HG2 . 31080 1 1093 . 1 . 1 100 100 GLU C C 13 176.687 0.005 . 1 . . . . A 100 GLU C . 31080 1 1094 . 1 . 1 100 100 GLU CA C 13 59.011 0.042 . 1 . . . . A 100 GLU CA . 31080 1 1095 . 1 . 1 100 100 GLU CB C 13 31.008 0.033 . 1 . . . . A 100 GLU CB . 31080 1 1096 . 1 . 1 100 100 GLU CG C 13 36.861 0.035 . 1 . . . . A 100 GLU CG . 31080 1 1097 . 1 . 1 100 100 GLU N N 15 121.806 0.056 . 1 . . . . A 100 GLU N . 31080 1 1098 . 1 . 1 101 101 GLU H H 1 7.364 0.024 . 1 . . . . A 101 GLU H . 31080 1 1099 . 1 . 1 101 101 GLU HA H 1 4.633 0.011 . 1 . . . . A 101 GLU HA . 31080 1 1100 . 1 . 1 101 101 GLU HB2 H 1 1.984 0.014 . 2 . . . . A 101 GLU HB2 . 31080 1 1101 . 1 . 1 101 101 GLU HB3 H 1 1.355 0.015 . 2 . . . . A 101 GLU HB3 . 31080 1 1102 . 1 . 1 101 101 GLU HG2 H 1 2.230 0.020 . 1 . . . . A 101 GLU HG2 . 31080 1 1103 . 1 . 1 101 101 GLU C C 13 174.157 0.003 . 1 . . . . A 101 GLU C . 31080 1 1104 . 1 . 1 101 101 GLU CA C 13 54.282 0.068 . 1 . . . . A 101 GLU CA . 31080 1 1105 . 1 . 1 101 101 GLU CB C 13 34.272 0.024 . 1 . . . . A 101 GLU CB . 31080 1 1106 . 1 . 1 101 101 GLU CG C 13 36.000 0.040 . 1 . . . . A 101 GLU CG . 31080 1 1107 . 1 . 1 101 101 GLU N N 15 114.320 0.055 . 1 . . . . A 101 GLU N . 31080 1 1108 . 1 . 1 102 102 ASP H H 1 8.324 0.024 . 1 . . . . A 102 ASP H . 31080 1 1109 . 1 . 1 102 102 ASP HA H 1 4.900 0.010 . 1 . . . . A 102 ASP HA . 31080 1 1110 . 1 . 1 102 102 ASP HB2 H 1 2.948 0.021 . 2 . . . . A 102 ASP HB2 . 31080 1 1111 . 1 . 1 102 102 ASP HB3 H 1 2.711 0.014 . 2 . . . . A 102 ASP HB3 . 31080 1 1112 . 1 . 1 102 102 ASP C C 13 175.539 0.005 . 1 . . . . A 102 ASP C . 31080 1 1113 . 1 . 1 102 102 ASP CA C 13 52.417 0.034 . 1 . . . . A 102 ASP CA . 31080 1 1114 . 1 . 1 102 102 ASP CB C 13 43.052 0.054 . 1 . . . . A 102 ASP CB . 31080 1 1115 . 1 . 1 102 102 ASP N N 15 118.561 0.066 . 1 . . . . A 102 ASP N . 31080 1 1116 . 1 . 1 103 103 PHE H H 1 9.064 0.026 . 1 . . . . A 103 PHE H . 31080 1 1117 . 1 . 1 103 103 PHE HA H 1 3.627 0.004 . 1 . . . . A 103 PHE HA . 31080 1 1118 . 1 . 1 103 103 PHE HB2 H 1 3.076 0.042 . 2 . . . . A 103 PHE HB2 . 31080 1 1119 . 1 . 1 103 103 PHE HB3 H 1 3.099 0.051 . 2 . . . . A 103 PHE HB3 . 31080 1 1120 . 1 . 1 103 103 PHE HD1 H 1 7.019 0.000 . 1 . . . . A 103 PHE HD1 . 31080 1 1121 . 1 . 1 103 103 PHE HD2 H 1 7.019 0.000 . 1 . . . . A 103 PHE HD2 . 31080 1 1122 . 1 . 1 103 103 PHE HE1 H 1 6.867 0.000 . 1 . . . . A 103 PHE HE1 . 31080 1 1123 . 1 . 1 103 103 PHE HE2 H 1 6.867 0.000 . 1 . . . . A 103 PHE HE2 . 31080 1 1124 . 1 . 1 103 103 PHE C C 13 176.599 0.003 . 1 . . . . A 103 PHE C . 31080 1 1125 . 1 . 1 103 103 PHE CA C 13 62.760 0.095 . 1 . . . . A 103 PHE CA . 31080 1 1126 . 1 . 1 103 103 PHE CB C 13 40.385 0.104 . 1 . . . . A 103 PHE CB . 31080 1 1127 . 1 . 1 103 103 PHE CD1 C 13 132.014 0.000 . 1 . . . . A 103 PHE CD1 . 31080 1 1128 . 1 . 1 103 103 PHE CD2 C 13 132.014 0.000 . 1 . . . . A 103 PHE CD2 . 31080 1 1129 . 1 . 1 103 103 PHE CE1 C 13 131.592 0.000 . 1 . . . . A 103 PHE CE1 . 31080 1 1130 . 1 . 1 103 103 PHE CE2 C 13 131.592 0.000 . 1 . . . . A 103 PHE CE2 . 31080 1 1131 . 1 . 1 103 103 PHE N N 15 122.329 0.066 . 1 . . . . A 103 PHE N . 31080 1 1132 . 1 . 1 104 104 GLU H H 1 8.964 0.024 . 1 . . . . A 104 GLU H . 31080 1 1133 . 1 . 1 104 104 GLU HA H 1 3.858 0.014 . 1 . . . . A 104 GLU HA . 31080 1 1134 . 1 . 1 104 104 GLU HB2 H 1 2.236 0.011 . 2 . . . . A 104 GLU HB2 . 31080 1 1135 . 1 . 1 104 104 GLU HB3 H 1 2.033 0.007 . 2 . . . . A 104 GLU HB3 . 31080 1 1136 . 1 . 1 104 104 GLU HG2 H 1 2.634 0.016 . 2 . . . . A 104 GLU HG2 . 31080 1 1137 . 1 . 1 104 104 GLU HG3 H 1 2.637 0.000 . 2 . . . . A 104 GLU HG3 . 31080 1 1138 . 1 . 1 104 104 GLU C C 13 179.180 0.003 . 1 . . . . A 104 GLU C . 31080 1 1139 . 1 . 1 104 104 GLU CA C 13 60.593 0.017 . 1 . . . . A 104 GLU CA . 31080 1 1140 . 1 . 1 104 104 GLU CB C 13 29.678 0.053 . 1 . . . . A 104 GLU CB . 31080 1 1141 . 1 . 1 104 104 GLU CG C 13 37.731 0.040 . 1 . . . . A 104 GLU CG . 31080 1 1142 . 1 . 1 104 104 GLU N N 15 116.545 0.060 . 1 . . . . A 104 GLU N . 31080 1 1143 . 1 . 1 105 105 SER H H 1 8.034 0.027 . 1 . . . . A 105 SER H . 31080 1 1144 . 1 . 1 105 105 SER HA H 1 4.148 0.008 . 1 . . . . A 105 SER HA . 31080 1 1145 . 1 . 1 105 105 SER HB2 H 1 4.024 0.000 . 2 . . . . A 105 SER HB2 . 31080 1 1146 . 1 . 1 105 105 SER HB3 H 1 3.952 0.000 . 2 . . . . A 105 SER HB3 . 31080 1 1147 . 1 . 1 105 105 SER C C 13 178.068 0.102 . 1 . . . . A 105 SER C . 31080 1 1148 . 1 . 1 105 105 SER CA C 13 61.286 0.062 . 1 . . . . A 105 SER CA . 31080 1 1149 . 1 . 1 105 105 SER CB C 13 62.727 0.092 . 1 . . . . A 105 SER CB . 31080 1 1150 . 1 . 1 105 105 SER N N 15 115.888 0.077 . 1 . . . . A 105 SER N . 31080 1 1151 . 1 . 1 106 106 LEU H H 1 7.655 0.022 . 1 . . . . A 106 LEU H . 31080 1 1152 . 1 . 1 106 106 LEU HA H 1 3.993 0.012 . 1 . . . . A 106 LEU HA . 31080 1 1153 . 1 . 1 106 106 LEU HB2 H 1 0.719 0.016 . 2 . . . . A 106 LEU HB2 . 31080 1 1154 . 1 . 1 106 106 LEU HB3 H 1 1.460 0.020 . 2 . . . . A 106 LEU HB3 . 31080 1 1155 . 1 . 1 106 106 LEU HG H 1 1.587 0.000 . 1 . . . . A 106 LEU HG . 31080 1 1156 . 1 . 1 106 106 LEU HD11 H 1 0.653 0.011 . 2 . . . . A 106 LEU HD11 . 31080 1 1157 . 1 . 1 106 106 LEU HD12 H 1 0.653 0.011 . 2 . . . . A 106 LEU HD12 . 31080 1 1158 . 1 . 1 106 106 LEU HD13 H 1 0.653 0.011 . 2 . . . . A 106 LEU HD13 . 31080 1 1159 . 1 . 1 106 106 LEU HD21 H 1 0.741 0.000 . 2 . . . . A 106 LEU HD21 . 31080 1 1160 . 1 . 1 106 106 LEU HD22 H 1 0.741 0.000 . 2 . . . . A 106 LEU HD22 . 31080 1 1161 . 1 . 1 106 106 LEU HD23 H 1 0.741 0.000 . 2 . . . . A 106 LEU HD23 . 31080 1 1162 . 1 . 1 106 106 LEU C C 13 178.827 0.058 . 1 . . . . A 106 LEU C . 31080 1 1163 . 1 . 1 106 106 LEU CA C 13 57.477 0.057 . 1 . . . . A 106 LEU CA . 31080 1 1164 . 1 . 1 106 106 LEU CB C 13 41.604 0.044 . 1 . . . . A 106 LEU CB . 31080 1 1165 . 1 . 1 106 106 LEU CD1 C 13 23.000 0.000 . 1 . . . . A 106 LEU CD1 . 31080 1 1166 . 1 . 1 106 106 LEU CD2 C 13 26.659 0.041 . 1 . . . . A 106 LEU CD2 . 31080 1 1167 . 1 . 1 106 106 LEU N N 15 120.825 0.068 . 1 . . . . A 106 LEU N . 31080 1 1168 . 1 . 1 107 107 ALA H H 1 8.775 0.021 . 1 . . . . A 107 ALA H . 31080 1 1169 . 1 . 1 107 107 ALA HA H 1 3.636 0.005 . 1 . . . . A 107 ALA HA . 31080 1 1170 . 1 . 1 107 107 ALA HB1 H 1 1.018 0.012 . 1 . . . . A 107 ALA HB1 . 31080 1 1171 . 1 . 1 107 107 ALA HB2 H 1 1.018 0.012 . 1 . . . . A 107 ALA HB2 . 31080 1 1172 . 1 . 1 107 107 ALA HB3 H 1 1.018 0.012 . 1 . . . . A 107 ALA HB3 . 31080 1 1173 . 1 . 1 107 107 ALA C C 13 178.928 0.002 . 1 . . . . A 107 ALA C . 31080 1 1174 . 1 . 1 107 107 ALA CA C 13 55.567 0.021 . 1 . . . . A 107 ALA CA . 31080 1 1175 . 1 . 1 107 107 ALA CB C 13 16.795 0.031 . 1 . . . . A 107 ALA CB . 31080 1 1176 . 1 . 1 107 107 ALA N N 15 122.590 0.062 . 1 . . . . A 107 ALA N . 31080 1 1177 . 1 . 1 108 108 SER H H 1 7.689 0.026 . 1 . . . . A 108 SER H . 31080 1 1178 . 1 . 1 108 108 SER HA H 1 4.505 0.004 . 1 . . . . A 108 SER HA . 31080 1 1179 . 1 . 1 108 108 SER HB2 H 1 3.938 0.031 . 2 . . . . A 108 SER HB2 . 31080 1 1180 . 1 . 1 108 108 SER HB3 H 1 3.869 0.011 . 2 . . . . A 108 SER HB3 . 31080 1 1181 . 1 . 1 108 108 SER C C 13 174.951 0.008 . 1 . . . . A 108 SER C . 31080 1 1182 . 1 . 1 108 108 SER CA C 13 60.954 0.071 . 1 . . . . A 108 SER CA . 31080 1 1183 . 1 . 1 108 108 SER CB C 13 63.721 0.036 . 1 . . . . A 108 SER CB . 31080 1 1184 . 1 . 1 108 108 SER N N 15 108.561 0.054 . 1 . . . . A 108 SER N . 31080 1 1185 . 1 . 1 109 109 GLN H H 1 6.879 0.022 . 1 . . . . A 109 GLN H . 31080 1 1186 . 1 . 1 109 109 GLN HA H 1 4.152 0.004 . 1 . . . . A 109 GLN HA . 31080 1 1187 . 1 . 1 109 109 GLN HB2 H 1 0.768 0.018 . 2 . . . . A 109 GLN HB2 . 31080 1 1188 . 1 . 1 109 109 GLN HB3 H 1 1.076 0.011 . 2 . . . . A 109 GLN HB3 . 31080 1 1189 . 1 . 1 109 109 GLN HG2 H 1 1.658 0.001 . 2 . . . . A 109 GLN HG2 . 31080 1 1190 . 1 . 1 109 109 GLN HG3 H 1 2.137 0.001 . 2 . . . . A 109 GLN HG3 . 31080 1 1191 . 1 . 1 109 109 GLN HE21 H 1 6.946 0.028 . 1 . . . . A 109 GLN HE21 . 31080 1 1192 . 1 . 1 109 109 GLN HE22 H 1 6.702 0.030 . 1 . . . . A 109 GLN HE22 . 31080 1 1193 . 1 . 1 109 109 GLN C C 13 177.683 0.006 . 1 . . . . A 109 GLN C . 31080 1 1194 . 1 . 1 109 109 GLN CA C 13 57.636 0.017 . 1 . . . . A 109 GLN CA . 31080 1 1195 . 1 . 1 109 109 GLN CB C 13 31.238 0.054 . 1 . . . . A 109 GLN CB . 31080 1 1196 . 1 . 1 109 109 GLN CG C 13 34.747 0.025 . 1 . . . . A 109 GLN CG . 31080 1 1197 . 1 . 1 109 109 GLN N N 15 115.200 0.093 . 1 . . . . A 109 GLN N . 31080 1 1198 . 1 . 1 109 109 GLN NE2 N 15 110.949 0.210 . 1 . . . . A 109 GLN NE2 . 31080 1 1199 . 1 . 1 110 110 PHE H H 1 8.115 0.025 . 1 . . . . A 110 PHE H . 31080 1 1200 . 1 . 1 110 110 PHE HA H 1 4.745 0.015 . 1 . . . . A 110 PHE HA . 31080 1 1201 . 1 . 1 110 110 PHE HB2 H 1 3.381 0.000 . 2 . . . . A 110 PHE HB2 . 31080 1 1202 . 1 . 1 110 110 PHE HB3 H 1 2.166 0.000 . 2 . . . . A 110 PHE HB3 . 31080 1 1203 . 1 . 1 110 110 PHE HD1 H 1 6.937 0.000 . 1 . . . . A 110 PHE HD1 . 31080 1 1204 . 1 . 1 110 110 PHE HD2 H 1 6.937 0.000 . 1 . . . . A 110 PHE HD2 . 31080 1 1205 . 1 . 1 110 110 PHE HE1 H 1 7.140 0.000 . 1 . . . . A 110 PHE HE1 . 31080 1 1206 . 1 . 1 110 110 PHE HE2 H 1 7.140 0.000 . 1 . . . . A 110 PHE HE2 . 31080 1 1207 . 1 . 1 110 110 PHE C C 13 175.044 0.005 . 1 . . . . A 110 PHE C . 31080 1 1208 . 1 . 1 110 110 PHE CA C 13 57.524 0.051 . 1 . . . . A 110 PHE CA . 31080 1 1209 . 1 . 1 110 110 PHE CB C 13 41.292 0.029 . 1 . . . . A 110 PHE CB . 31080 1 1210 . 1 . 1 110 110 PHE CD1 C 13 131.994 0.000 . 1 . . . . A 110 PHE CD1 . 31080 1 1211 . 1 . 1 110 110 PHE CD2 C 13 131.994 0.000 . 1 . . . . A 110 PHE CD2 . 31080 1 1212 . 1 . 1 110 110 PHE N N 15 112.662 0.042 . 1 . . . . A 110 PHE N . 31080 1 1213 . 1 . 1 111 111 SER H H 1 7.840 0.027 . 1 . . . . A 111 SER H . 31080 1 1214 . 1 . 1 111 111 SER HA H 1 4.718 0.002 . 1 . . . . A 111 SER HA . 31080 1 1215 . 1 . 1 111 111 SER HB2 H 1 3.885 0.000 . 1 . . . . A 111 SER HB2 . 31080 1 1216 . 1 . 1 111 111 SER C C 13 175.919 0.010 . 1 . . . . A 111 SER C . 31080 1 1217 . 1 . 1 111 111 SER CA C 13 57.293 0.069 . 1 . . . . A 111 SER CA . 31080 1 1218 . 1 . 1 111 111 SER CB C 13 65.892 0.026 . 1 . . . . A 111 SER CB . 31080 1 1219 . 1 . 1 111 111 SER N N 15 111.428 0.055 . 1 . . . . A 111 SER N . 31080 1 1220 . 1 . 1 112 112 ASP H H 1 9.920 0.026 . 1 . . . . A 112 ASP H . 31080 1 1221 . 1 . 1 112 112 ASP HA H 1 4.581 0.006 . 1 . . . . A 112 ASP HA . 31080 1 1222 . 1 . 1 112 112 ASP HB2 H 1 2.759 0.016 . 1 . . . . A 112 ASP HB2 . 31080 1 1223 . 1 . 1 112 112 ASP C C 13 174.861 0.013 . 1 . . . . A 112 ASP C . 31080 1 1224 . 1 . 1 112 112 ASP CA C 13 56.149 0.048 . 1 . . . . A 112 ASP CA . 31080 1 1225 . 1 . 1 112 112 ASP CB C 13 43.587 0.043 . 1 . . . . A 112 ASP CB . 31080 1 1226 . 1 . 1 112 112 ASP N N 15 125.023 0.067 . 1 . . . . A 112 ASP N . 31080 1 1227 . 1 . 1 113 113 CYS H H 1 8.126 0.022 . 1 . . . . A 113 CYS H . 31080 1 1228 . 1 . 1 113 113 CYS HA H 1 4.612 0.010 . 1 . . . . A 113 CYS HA . 31080 1 1229 . 1 . 1 113 113 CYS HB2 H 1 2.857 0.006 . 2 . . . . A 113 CYS HB2 . 31080 1 1230 . 1 . 1 113 113 CYS HB3 H 1 2.518 0.000 . 2 . . . . A 113 CYS HB3 . 31080 1 1231 . 1 . 1 113 113 CYS C C 13 176.850 0.002 . 1 . . . . A 113 CYS C . 31080 1 1232 . 1 . 1 113 113 CYS CA C 13 60.075 0.022 . 1 . . . . A 113 CYS CA . 31080 1 1233 . 1 . 1 113 113 CYS CB C 13 29.849 0.062 . 1 . . . . A 113 CYS CB . 31080 1 1234 . 1 . 1 113 113 CYS N N 15 123.487 0.059 . 1 . . . . A 113 CYS N . 31080 1 1235 . 1 . 1 114 114 SER H H 1 8.788 0.027 . 1 . . . . A 114 SER H . 31080 1 1236 . 1 . 1 114 114 SER HA H 1 4.122 0.000 . 1 . . . . A 114 SER HA . 31080 1 1237 . 1 . 1 114 114 SER HB2 H 1 4.094 0.004 . 1 . . . . A 114 SER HB2 . 31080 1 1238 . 1 . 1 114 114 SER C C 13 176.451 0.019 . 1 . . . . A 114 SER C . 31080 1 1239 . 1 . 1 114 114 SER CA C 13 62.604 0.000 . 1 . . . . A 114 SER CA . 31080 1 1240 . 1 . 1 114 114 SER CB C 13 62.616 0.048 . 1 . . . . A 114 SER CB . 31080 1 1241 . 1 . 1 114 114 SER N N 15 127.504 0.069 . 1 . . . . A 114 SER N . 31080 1 1242 . 1 . 1 115 115 SER H H 1 10.137 0.027 . 1 . . . . A 115 SER H . 31080 1 1243 . 1 . 1 115 115 SER HB2 H 1 3.864 0.000 . 2 . . . . A 115 SER HB2 . 31080 1 1244 . 1 . 1 115 115 SER HB3 H 1 3.718 0.000 . 2 . . . . A 115 SER HB3 . 31080 1 1245 . 1 . 1 115 115 SER C C 13 177.170 0.000 . 1 . . . . A 115 SER C . 31080 1 1246 . 1 . 1 115 115 SER CA C 13 61.566 0.031 . 1 . . . . A 115 SER CA . 31080 1 1247 . 1 . 1 115 115 SER CB C 13 62.656 0.072 . 1 . . . . A 115 SER CB . 31080 1 1248 . 1 . 1 115 115 SER N N 15 124.114 0.045 . 1 . . . . A 115 SER N . 31080 1 1249 . 1 . 1 116 116 ALA H H 1 8.566 0.025 . 1 . . . . A 116 ALA H . 31080 1 1250 . 1 . 1 116 116 ALA HA H 1 3.809 0.000 . 1 . . . . A 116 ALA HA . 31080 1 1251 . 1 . 1 116 116 ALA HB1 H 1 1.763 0.008 . 1 . . . . A 116 ALA HB1 . 31080 1 1252 . 1 . 1 116 116 ALA HB2 H 1 1.763 0.008 . 1 . . . . A 116 ALA HB2 . 31080 1 1253 . 1 . 1 116 116 ALA HB3 H 1 1.763 0.008 . 1 . . . . A 116 ALA HB3 . 31080 1 1254 . 1 . 1 116 116 ALA C C 13 180.067 0.001 . 1 . . . . A 116 ALA C . 31080 1 1255 . 1 . 1 116 116 ALA CA C 13 56.638 0.007 . 1 . . . . A 116 ALA CA . 31080 1 1256 . 1 . 1 116 116 ALA CB C 13 20.326 0.027 . 1 . . . . A 116 ALA CB . 31080 1 1257 . 1 . 1 116 116 ALA N N 15 132.155 0.070 . 1 . . . . A 116 ALA N . 31080 1 1258 . 1 . 1 117 117 LYS H H 1 7.093 0.025 . 1 . . . . A 117 LYS H . 31080 1 1259 . 1 . 1 117 117 LYS HA H 1 4.000 0.007 . 1 . . . . A 117 LYS HA . 31080 1 1260 . 1 . 1 117 117 LYS HB2 H 1 1.740 0.016 . 1 . . . . A 117 LYS HB2 . 31080 1 1261 . 1 . 1 117 117 LYS HG2 H 1 1.182 0.005 . 2 . . . . A 117 LYS HG2 . 31080 1 1262 . 1 . 1 117 117 LYS HG3 H 1 1.284 0.007 . 2 . . . . A 117 LYS HG3 . 31080 1 1263 . 1 . 1 117 117 LYS HD2 H 1 1.451 0.000 . 1 . . . . A 117 LYS HD2 . 31080 1 1264 . 1 . 1 117 117 LYS HE2 H 1 2.490 0.000 . 2 . . . . A 117 LYS HE2 . 31080 1 1265 . 1 . 1 117 117 LYS HE3 H 1 2.658 0.000 . 2 . . . . A 117 LYS HE3 . 31080 1 1266 . 1 . 1 117 117 LYS C C 13 176.556 0.007 . 1 . . . . A 117 LYS C . 31080 1 1267 . 1 . 1 117 117 LYS CA C 13 57.844 0.043 . 1 . . . . A 117 LYS CA . 31080 1 1268 . 1 . 1 117 117 LYS CB C 13 31.627 0.030 . 1 . . . . A 117 LYS CB . 31080 1 1269 . 1 . 1 117 117 LYS CG C 13 24.617 0.035 . 1 . . . . A 117 LYS CG . 31080 1 1270 . 1 . 1 117 117 LYS CD C 13 28.701 0.014 . 1 . . . . A 117 LYS CD . 31080 1 1271 . 1 . 1 117 117 LYS N N 15 114.194 0.059 . 1 . . . . A 117 LYS N . 31080 1 1272 . 1 . 1 118 118 ALA H H 1 7.733 0.024 . 1 . . . . A 118 ALA H . 31080 1 1273 . 1 . 1 118 118 ALA HA H 1 4.733 0.005 . 1 . . . . A 118 ALA HA . 31080 1 1274 . 1 . 1 118 118 ALA HB1 H 1 1.523 0.010 . 1 . . . . A 118 ALA HB1 . 31080 1 1275 . 1 . 1 118 118 ALA HB2 H 1 1.523 0.010 . 1 . . . . A 118 ALA HB2 . 31080 1 1276 . 1 . 1 118 118 ALA HB3 H 1 1.523 0.010 . 1 . . . . A 118 ALA HB3 . 31080 1 1277 . 1 . 1 118 118 ALA C C 13 177.271 0.001 . 1 . . . . A 118 ALA C . 31080 1 1278 . 1 . 1 118 118 ALA CA C 13 50.783 0.051 . 1 . . . . A 118 ALA CA . 31080 1 1279 . 1 . 1 118 118 ALA CB C 13 18.552 0.034 . 1 . . . . A 118 ALA CB . 31080 1 1280 . 1 . 1 118 118 ALA N N 15 124.264 0.058 . 1 . . . . A 118 ALA N . 31080 1 1281 . 1 . 1 119 119 ARG H H 1 8.053 0.031 . 1 . . . . A 119 ARG H . 31080 1 1282 . 1 . 1 119 119 ARG HA H 1 3.688 0.007 . 1 . . . . A 119 ARG HA . 31080 1 1283 . 1 . 1 119 119 ARG HB2 H 1 2.038 0.013 . 2 . . . . A 119 ARG HB2 . 31080 1 1284 . 1 . 1 119 119 ARG HB3 H 1 2.137 0.000 . 2 . . . . A 119 ARG HB3 . 31080 1 1285 . 1 . 1 119 119 ARG HG2 H 1 1.516 0.000 . 1 . . . . A 119 ARG HG2 . 31080 1 1286 . 1 . 1 119 119 ARG HD2 H 1 3.187 0.000 . 2 . . . . A 119 ARG HD2 . 31080 1 1287 . 1 . 1 119 119 ARG HD3 H 1 3.189 0.000 . 2 . . . . A 119 ARG HD3 . 31080 1 1288 . 1 . 1 119 119 ARG HE H 1 7.308 0.002 . 1 . . . . A 119 ARG HE . 31080 1 1289 . 1 . 1 119 119 ARG C C 13 174.841 0.013 . 1 . . . . A 119 ARG C . 31080 1 1290 . 1 . 1 119 119 ARG CA C 13 57.777 0.057 . 1 . . . . A 119 ARG CA . 31080 1 1291 . 1 . 1 119 119 ARG CB C 13 26.819 0.090 . 1 . . . . A 119 ARG CB . 31080 1 1292 . 1 . 1 119 119 ARG CG C 13 27.525 0.022 . 1 . . . . A 119 ARG CG . 31080 1 1293 . 1 . 1 119 119 ARG CD C 13 43.620 0.033 . 1 . . . . A 119 ARG CD . 31080 1 1294 . 1 . 1 119 119 ARG N N 15 115.262 0.081 . 1 . . . . A 119 ARG N . 31080 1 1295 . 1 . 1 119 119 ARG NE N 15 84.231 0.059 . 1 . . . . A 119 ARG NE . 31080 1 1296 . 1 . 1 120 120 GLY H H 1 8.302 0.026 . 1 . . . . A 120 GLY H . 31080 1 1297 . 1 . 1 120 120 GLY HA2 H 1 4.389 0.007 . 1 . . . . A 120 GLY HA2 . 31080 1 1298 . 1 . 1 120 120 GLY C C 13 173.663 0.007 . 1 . . . . A 120 GLY C . 31080 1 1299 . 1 . 1 120 120 GLY CA C 13 44.911 0.062 . 1 . . . . A 120 GLY CA . 31080 1 1300 . 1 . 1 120 120 GLY N N 15 103.503 0.076 . 1 . . . . A 120 GLY N . 31080 1 1301 . 1 . 1 121 121 ASP H H 1 7.123 0.025 . 1 . . . . A 121 ASP H . 31080 1 1302 . 1 . 1 121 121 ASP HA H 1 4.765 0.007 . 1 . . . . A 121 ASP HA . 31080 1 1303 . 1 . 1 121 121 ASP HB2 H 1 2.840 0.000 . 1 . . . . A 121 ASP HB2 . 31080 1 1304 . 1 . 1 121 121 ASP C C 13 175.198 0.000 . 1 . . . . A 121 ASP C . 31080 1 1305 . 1 . 1 121 121 ASP CA C 13 55.941 0.020 . 1 . . . . A 121 ASP CA . 31080 1 1306 . 1 . 1 121 121 ASP CB C 13 42.086 0.042 . 1 . . . . A 121 ASP CB . 31080 1 1307 . 1 . 1 121 121 ASP N N 15 118.745 0.057 . 1 . . . . A 121 ASP N . 31080 1 1308 . 1 . 1 122 122 LEU H H 1 8.750 0.027 . 1 . . . . A 122 LEU H . 31080 1 1309 . 1 . 1 122 122 LEU HA H 1 4.428 0.014 . 1 . . . . A 122 LEU HA . 31080 1 1310 . 1 . 1 122 122 LEU HB2 H 1 1.386 0.009 . 2 . . . . A 122 LEU HB2 . 31080 1 1311 . 1 . 1 122 122 LEU HB3 H 1 2.019 0.010 . 2 . . . . A 122 LEU HB3 . 31080 1 1312 . 1 . 1 122 122 LEU HG H 1 1.726 0.000 . 1 . . . . A 122 LEU HG . 31080 1 1313 . 1 . 1 122 122 LEU HD11 H 1 0.291 0.017 . 2 . . . . A 122 LEU HD11 . 31080 1 1314 . 1 . 1 122 122 LEU HD12 H 1 0.291 0.017 . 2 . . . . A 122 LEU HD12 . 31080 1 1315 . 1 . 1 122 122 LEU HD13 H 1 0.291 0.017 . 2 . . . . A 122 LEU HD13 . 31080 1 1316 . 1 . 1 122 122 LEU HD21 H 1 0.286 0.000 . 2 . . . . A 122 LEU HD21 . 31080 1 1317 . 1 . 1 122 122 LEU HD22 H 1 0.286 0.000 . 2 . . . . A 122 LEU HD22 . 31080 1 1318 . 1 . 1 122 122 LEU HD23 H 1 0.286 0.000 . 2 . . . . A 122 LEU HD23 . 31080 1 1319 . 1 . 1 122 122 LEU C C 13 178.564 0.000 . 1 . . . . A 122 LEU C . 31080 1 1320 . 1 . 1 122 122 LEU CA C 13 54.479 0.067 . 1 . . . . A 122 LEU CA . 31080 1 1321 . 1 . 1 122 122 LEU CB C 13 43.802 0.075 . 1 . . . . A 122 LEU CB . 31080 1 1322 . 1 . 1 122 122 LEU CD1 C 13 26.504 0.041 . 2 . . . . A 122 LEU CD1 . 31080 1 1323 . 1 . 1 122 122 LEU CD2 C 13 23.012 0.000 . 2 . . . . A 122 LEU CD2 . 31080 1 1324 . 1 . 1 122 122 LEU N N 15 125.544 0.093 . 1 . . . . A 122 LEU N . 31080 1 1325 . 1 . 1 123 123 GLY H H 1 8.162 0.025 . 1 . . . . A 123 GLY H . 31080 1 1326 . 1 . 1 123 123 GLY HA2 H 1 4.338 0.003 . 2 . . . . A 123 GLY HA2 . 31080 1 1327 . 1 . 1 123 123 GLY HA3 H 1 3.587 0.008 . 2 . . . . A 123 GLY HA3 . 31080 1 1328 . 1 . 1 123 123 GLY C C 13 171.132 0.006 . 1 . . . . A 123 GLY C . 31080 1 1329 . 1 . 1 123 123 GLY CA C 13 44.704 0.029 . 1 . . . . A 123 GLY CA . 31080 1 1330 . 1 . 1 123 123 GLY N N 15 107.711 0.069 . 1 . . . . A 123 GLY N . 31080 1 1331 . 1 . 1 124 124 ALA H H 1 8.044 0.026 . 1 . . . . A 124 ALA H . 31080 1 1332 . 1 . 1 124 124 ALA HA H 1 5.360 0.016 . 1 . . . . A 124 ALA HA . 31080 1 1333 . 1 . 1 124 124 ALA HB1 H 1 1.148 0.006 . 1 . . . . A 124 ALA HB1 . 31080 1 1334 . 1 . 1 124 124 ALA HB2 H 1 1.148 0.006 . 1 . . . . A 124 ALA HB2 . 31080 1 1335 . 1 . 1 124 124 ALA HB3 H 1 1.148 0.006 . 1 . . . . A 124 ALA HB3 . 31080 1 1336 . 1 . 1 124 124 ALA C C 13 178.655 0.002 . 1 . . . . A 124 ALA C . 31080 1 1337 . 1 . 1 124 124 ALA CA C 13 50.291 0.097 . 1 . . . . A 124 ALA CA . 31080 1 1338 . 1 . 1 124 124 ALA CB C 13 20.559 0.028 . 1 . . . . A 124 ALA CB . 31080 1 1339 . 1 . 1 124 124 ALA N N 15 119.199 0.056 . 1 . . . . A 124 ALA N . 31080 1 1340 . 1 . 1 125 125 PHE H H 1 8.769 0.026 . 1 . . . . A 125 PHE H . 31080 1 1341 . 1 . 1 125 125 PHE HA H 1 5.104 0.016 . 1 . . . . A 125 PHE HA . 31080 1 1342 . 1 . 1 125 125 PHE HB2 H 1 3.109 0.017 . 1 . . . . A 125 PHE HB2 . 31080 1 1343 . 1 . 1 125 125 PHE HD1 H 1 7.175 0.000 . 1 . . . . A 125 PHE HD1 . 31080 1 1344 . 1 . 1 125 125 PHE HD2 H 1 7.175 0.000 . 1 . . . . A 125 PHE HD2 . 31080 1 1345 . 1 . 1 125 125 PHE C C 13 173.047 0.009 . 1 . . . . A 125 PHE C . 31080 1 1346 . 1 . 1 125 125 PHE CA C 13 55.946 0.050 . 1 . . . . A 125 PHE CA . 31080 1 1347 . 1 . 1 125 125 PHE CB C 13 41.069 0.068 . 1 . . . . A 125 PHE CB . 31080 1 1348 . 1 . 1 125 125 PHE CD1 C 13 133.905 0.000 . 1 . . . . A 125 PHE CD1 . 31080 1 1349 . 1 . 1 125 125 PHE CD2 C 13 133.905 0.000 . 1 . . . . A 125 PHE CD2 . 31080 1 1350 . 1 . 1 125 125 PHE N N 15 117.345 0.057 . 1 . . . . A 125 PHE N . 31080 1 1351 . 1 . 1 126 126 SER H H 1 8.583 0.028 . 1 . . . . A 126 SER H . 31080 1 1352 . 1 . 1 126 126 SER HA H 1 5.419 0.013 . 1 . . . . A 126 SER HA . 31080 1 1353 . 1 . 1 126 126 SER HB2 H 1 4.064 0.013 . 2 . . . . A 126 SER HB2 . 31080 1 1354 . 1 . 1 126 126 SER HB3 H 1 3.988 0.016 . 2 . . . . A 126 SER HB3 . 31080 1 1355 . 1 . 1 126 126 SER C C 13 175.329 0.004 . 1 . . . . A 126 SER C . 31080 1 1356 . 1 . 1 126 126 SER CA C 13 56.785 0.065 . 1 . . . . A 126 SER CA . 31080 1 1357 . 1 . 1 126 126 SER CB C 13 66.604 0.048 . 1 . . . . A 126 SER CB . 31080 1 1358 . 1 . 1 126 126 SER N N 15 113.974 0.067 . 1 . . . . A 126 SER N . 31080 1 1359 . 1 . 1 127 127 ARG H H 1 8.851 0.025 . 1 . . . . A 127 ARG H . 31080 1 1360 . 1 . 1 127 127 ARG HA H 1 3.881 0.000 . 1 . . . . A 127 ARG HA . 31080 1 1361 . 1 . 1 127 127 ARG HB2 H 1 1.590 0.003 . 1 . . . . A 127 ARG HB2 . 31080 1 1362 . 1 . 1 127 127 ARG HG2 H 1 1.066 0.000 . 2 . . . . A 127 ARG HG2 . 31080 1 1363 . 1 . 1 127 127 ARG HG3 H 1 0.585 0.000 . 2 . . . . A 127 ARG HG3 . 31080 1 1364 . 1 . 1 127 127 ARG HD2 H 1 2.662 0.000 . 1 . . . . A 127 ARG HD2 . 31080 1 1365 . 1 . 1 127 127 ARG HE H 1 7.458 0.003 . 1 . . . . A 127 ARG HE . 31080 1 1366 . 1 . 1 127 127 ARG C C 13 177.713 0.017 . 1 . . . . A 127 ARG C . 31080 1 1367 . 1 . 1 127 127 ARG CA C 13 58.620 0.033 . 1 . . . . A 127 ARG CA . 31080 1 1368 . 1 . 1 127 127 ARG CB C 13 29.924 0.120 . 1 . . . . A 127 ARG CB . 31080 1 1369 . 1 . 1 127 127 ARG CG C 13 28.601 0.052 . 1 . . . . A 127 ARG CG . 31080 1 1370 . 1 . 1 127 127 ARG CD C 13 43.424 0.002 . 1 . . . . A 127 ARG CD . 31080 1 1371 . 1 . 1 127 127 ARG N N 15 121.694 0.106 . 1 . . . . A 127 ARG N . 31080 1 1372 . 1 . 1 127 127 ARG NE N 15 85.400 0.066 . 1 . . . . A 127 ARG NE . 31080 1 1373 . 1 . 1 128 128 GLY H H 1 10.152 0.026 . 1 . . . . A 128 GLY H . 31080 1 1374 . 1 . 1 128 128 GLY HA2 H 1 4.371 0.012 . 2 . . . . A 128 GLY HA2 . 31080 1 1375 . 1 . 1 128 128 GLY HA3 H 1 3.823 0.000 . 2 . . . . A 128 GLY HA3 . 31080 1 1376 . 1 . 1 128 128 GLY C C 13 174.455 0.006 . 1 . . . . A 128 GLY C . 31080 1 1377 . 1 . 1 128 128 GLY CA C 13 45.277 0.066 . 1 . . . . A 128 GLY CA . 31080 1 1378 . 1 . 1 128 128 GLY N N 15 112.611 0.079 . 1 . . . . A 128 GLY N . 31080 1 1379 . 1 . 1 129 129 GLN H H 1 7.780 0.028 . 1 . . . . A 129 GLN H . 31080 1 1380 . 1 . 1 129 129 GLN HA H 1 4.411 0.008 . 1 . . . . A 129 GLN HA . 31080 1 1381 . 1 . 1 129 129 GLN HB2 H 1 2.136 0.010 . 2 . . . . A 129 GLN HB2 . 31080 1 1382 . 1 . 1 129 129 GLN HB3 H 1 2.099 0.000 . 2 . . . . A 129 GLN HB3 . 31080 1 1383 . 1 . 1 129 129 GLN HG2 H 1 2.317 0.000 . 1 . . . . A 129 GLN HG2 . 31080 1 1384 . 1 . 1 129 129 GLN HE21 H 1 7.530 0.025 . 1 . . . . A 129 GLN HE21 . 31080 1 1385 . 1 . 1 129 129 GLN HE22 H 1 7.001 0.028 . 1 . . . . A 129 GLN HE22 . 31080 1 1386 . 1 . 1 129 129 GLN C C 13 175.984 0.001 . 1 . . . . A 129 GLN C . 31080 1 1387 . 1 . 1 129 129 GLN CA C 13 58.029 0.020 . 1 . . . . A 129 GLN CA . 31080 1 1388 . 1 . 1 129 129 GLN CB C 13 31.620 0.038 . 1 . . . . A 129 GLN CB . 31080 1 1389 . 1 . 1 129 129 GLN CG C 13 35.273 0.039 . 1 . . . . A 129 GLN CG . 31080 1 1390 . 1 . 1 129 129 GLN N N 15 118.364 0.138 . 1 . . . . A 129 GLN N . 31080 1 1391 . 1 . 1 129 129 GLN NE2 N 15 111.946 0.165 . 1 . . . . A 129 GLN NE2 . 31080 1 1392 . 1 . 1 130 130 MET H H 1 8.994 0.027 . 1 . . . . A 130 MET H . 31080 1 1393 . 1 . 1 130 130 MET HA H 1 4.636 0.000 . 1 . . . . A 130 MET HA . 31080 1 1394 . 1 . 1 130 130 MET HB2 H 1 1.857 0.013 . 2 . . . . A 130 MET HB2 . 31080 1 1395 . 1 . 1 130 130 MET HB3 H 1 1.248 0.000 . 2 . . . . A 130 MET HB3 . 31080 1 1396 . 1 . 1 130 130 MET HE1 H 1 0.928 0.000 . 1 . . . . A 130 MET HE1 . 31080 1 1397 . 1 . 1 130 130 MET HE2 H 1 0.928 0.000 . 1 . . . . A 130 MET HE2 . 31080 1 1398 . 1 . 1 130 130 MET HE3 H 1 0.928 0.000 . 1 . . . . A 130 MET HE3 . 31080 1 1399 . 1 . 1 130 130 MET C C 13 175.561 0.008 . 1 . . . . A 130 MET C . 31080 1 1400 . 1 . 1 130 130 MET CA C 13 52.651 0.033 . 1 . . . . A 130 MET CA . 31080 1 1401 . 1 . 1 130 130 MET CB C 13 33.486 0.073 . 1 . . . . A 130 MET CB . 31080 1 1402 . 1 . 1 130 130 MET CE C 13 17.932 0.000 . 1 . . . . A 130 MET CE . 31080 1 1403 . 1 . 1 130 130 MET N N 15 117.882 0.059 . 1 . . . . A 130 MET N . 31080 1 1404 . 1 . 1 131 131 GLN H H 1 8.150 0.029 . 1 . . . . A 131 GLN H . 31080 1 1405 . 1 . 1 131 131 GLN HA H 1 4.242 0.010 . 1 . . . . A 131 GLN HA . 31080 1 1406 . 1 . 1 131 131 GLN HB2 H 1 2.055 0.010 . 2 . . . . A 131 GLN HB2 . 31080 1 1407 . 1 . 1 131 131 GLN HB3 H 1 1.960 0.010 . 2 . . . . A 131 GLN HB3 . 31080 1 1408 . 1 . 1 131 131 GLN HG2 H 1 2.600 0.009 . 2 . . . . A 131 GLN HG2 . 31080 1 1409 . 1 . 1 131 131 GLN HG3 H 1 2.503 0.008 . 2 . . . . A 131 GLN HG3 . 31080 1 1410 . 1 . 1 131 131 GLN HE21 H 1 7.140 0.036 . 1 . . . . A 131 GLN HE21 . 31080 1 1411 . 1 . 1 131 131 GLN HE22 H 1 7.592 0.000 . 1 . . . . A 131 GLN HE22 . 31080 1 1412 . 1 . 1 131 131 GLN C C 13 178.221 0.018 . 1 . . . . A 131 GLN C . 31080 1 1413 . 1 . 1 131 131 GLN CA C 13 57.039 0.079 . 1 . . . . A 131 GLN CA . 31080 1 1414 . 1 . 1 131 131 GLN CB C 13 29.992 0.089 . 1 . . . . A 131 GLN CB . 31080 1 1415 . 1 . 1 131 131 GLN CG C 13 35.155 0.065 . 1 . . . . A 131 GLN CG . 31080 1 1416 . 1 . 1 131 131 GLN N N 15 117.995 0.054 . 1 . . . . A 131 GLN N . 31080 1 1417 . 1 . 1 131 131 GLN NE2 N 15 112.758 0.207 . 1 . . . . A 131 GLN NE2 . 31080 1 1418 . 1 . 1 132 132 LYS H H 1 9.012 0.028 . 1 . . . . A 132 LYS H . 31080 1 1419 . 1 . 1 132 132 LYS HG2 H 1 1.502 0.000 . 1 . . . . A 132 LYS HG2 . 31080 1 1420 . 1 . 1 132 132 LYS C C 13 173.735 0.000 . 1 . . . . A 132 LYS C . 31080 1 1421 . 1 . 1 132 132 LYS CA C 13 61.260 0.000 . 1 . . . . A 132 LYS CA . 31080 1 1422 . 1 . 1 132 132 LYS N N 15 124.801 0.095 . 1 . . . . A 132 LYS N . 31080 1 1423 . 1 . 1 133 133 PRO HA H 1 4.508 0.014 . 1 . . . . A 133 PRO HA . 31080 1 1424 . 1 . 1 133 133 PRO HB2 H 1 2.567 0.001 . 2 . . . . A 133 PRO HB2 . 31080 1 1425 . 1 . 1 133 133 PRO HB3 H 1 1.873 0.012 . 2 . . . . A 133 PRO HB3 . 31080 1 1426 . 1 . 1 133 133 PRO HG2 H 1 2.265 0.009 . 1 . . . . A 133 PRO HG2 . 31080 1 1427 . 1 . 1 133 133 PRO HD2 H 1 3.919 0.000 . 2 . . . . A 133 PRO HD2 . 31080 1 1428 . 1 . 1 133 133 PRO HD3 H 1 3.758 0.000 . 2 . . . . A 133 PRO HD3 . 31080 1 1429 . 1 . 1 133 133 PRO C C 13 179.950 0.010 . 1 . . . . A 133 PRO C . 31080 1 1430 . 1 . 1 133 133 PRO CA C 13 66.098 0.097 . 1 . . . . A 133 PRO CA . 31080 1 1431 . 1 . 1 133 133 PRO CB C 13 31.243 0.002 . 1 . . . . A 133 PRO CB . 31080 1 1432 . 1 . 1 133 133 PRO CG C 13 27.559 0.000 . 1 . . . . A 133 PRO CG . 31080 1 1433 . 1 . 1 133 133 PRO CD C 13 49.686 0.024 . 1 . . . . A 133 PRO CD . 31080 1 1434 . 1 . 1 134 134 PHE H H 1 7.227 0.032 . 1 . . . . A 134 PHE H . 31080 1 1435 . 1 . 1 134 134 PHE HA H 1 3.683 0.004 . 1 . . . . A 134 PHE HA . 31080 1 1436 . 1 . 1 134 134 PHE HB2 H 1 3.322 0.007 . 1 . . . . A 134 PHE HB2 . 31080 1 1437 . 1 . 1 134 134 PHE HD1 H 1 6.100 0.000 . 1 . . . . A 134 PHE HD1 . 31080 1 1438 . 1 . 1 134 134 PHE HD2 H 1 6.100 0.000 . 1 . . . . A 134 PHE HD2 . 31080 1 1439 . 1 . 1 134 134 PHE HE1 H 1 6.554 0.000 . 1 . . . . A 134 PHE HE1 . 31080 1 1440 . 1 . 1 134 134 PHE HE2 H 1 6.554 0.000 . 1 . . . . A 134 PHE HE2 . 31080 1 1441 . 1 . 1 134 134 PHE C C 13 178.301 0.012 . 1 . . . . A 134 PHE C . 31080 1 1442 . 1 . 1 134 134 PHE CA C 13 61.075 0.018 . 1 . . . . A 134 PHE CA . 31080 1 1443 . 1 . 1 134 134 PHE CB C 13 40.572 0.052 . 1 . . . . A 134 PHE CB . 31080 1 1444 . 1 . 1 134 134 PHE CD1 C 13 130.247 0.000 . 1 . . . . A 134 PHE CD1 . 31080 1 1445 . 1 . 1 134 134 PHE CD2 C 13 130.247 0.000 . 1 . . . . A 134 PHE CD2 . 31080 1 1446 . 1 . 1 134 134 PHE CE1 C 13 129.214 0.000 . 1 . . . . A 134 PHE CE1 . 31080 1 1447 . 1 . 1 134 134 PHE CE2 C 13 129.214 0.000 . 1 . . . . A 134 PHE CE2 . 31080 1 1448 . 1 . 1 134 134 PHE N N 15 117.013 0.069 . 1 . . . . A 134 PHE N . 31080 1 1449 . 1 . 1 135 135 GLU H H 1 8.689 0.030 . 1 . . . . A 135 GLU H . 31080 1 1450 . 1 . 1 135 135 GLU HA H 1 4.052 0.006 . 1 . . . . A 135 GLU HA . 31080 1 1451 . 1 . 1 135 135 GLU HG2 H 1 2.267 0.000 . 1 . . . . A 135 GLU HG2 . 31080 1 1452 . 1 . 1 135 135 GLU C C 13 177.572 0.007 . 1 . . . . A 135 GLU C . 31080 1 1453 . 1 . 1 135 135 GLU CA C 13 60.585 0.069 . 1 . . . . A 135 GLU CA . 31080 1 1454 . 1 . 1 135 135 GLU CB C 13 30.866 0.008 . 1 . . . . A 135 GLU CB . 31080 1 1455 . 1 . 1 135 135 GLU CG C 13 37.643 0.003 . 1 . . . . A 135 GLU CG . 31080 1 1456 . 1 . 1 135 135 GLU N N 15 122.576 0.086 . 1 . . . . A 135 GLU N . 31080 1 1457 . 1 . 1 136 136 ASP H H 1 9.322 0.026 . 1 . . . . A 136 ASP H . 31080 1 1458 . 1 . 1 136 136 ASP HA H 1 4.437 0.000 . 1 . . . . A 136 ASP HA . 31080 1 1459 . 1 . 1 136 136 ASP HB2 H 1 2.645 0.000 . 2 . . . . A 136 ASP HB2 . 31080 1 1460 . 1 . 1 136 136 ASP HB3 H 1 2.625 0.000 . 2 . . . . A 136 ASP HB3 . 31080 1 1461 . 1 . 1 136 136 ASP C C 13 179.334 0.007 . 1 . . . . A 136 ASP C . 31080 1 1462 . 1 . 1 136 136 ASP CA C 13 57.328 0.073 . 1 . . . . A 136 ASP CA . 31080 1 1463 . 1 . 1 136 136 ASP CB C 13 39.575 0.049 . 1 . . . . A 136 ASP CB . 31080 1 1464 . 1 . 1 136 136 ASP N N 15 118.697 0.081 . 1 . . . . A 136 ASP N . 31080 1 1465 . 1 . 1 137 137 ALA H H 1 7.093 0.024 . 1 . . . . A 137 ALA H . 31080 1 1466 . 1 . 1 137 137 ALA HA H 1 4.116 0.012 . 1 . . . . A 137 ALA HA . 31080 1 1467 . 1 . 1 137 137 ALA HB1 H 1 1.334 0.011 . 1 . . . . A 137 ALA HB1 . 31080 1 1468 . 1 . 1 137 137 ALA HB2 H 1 1.334 0.011 . 1 . . . . A 137 ALA HB2 . 31080 1 1469 . 1 . 1 137 137 ALA HB3 H 1 1.334 0.011 . 1 . . . . A 137 ALA HB3 . 31080 1 1470 . 1 . 1 137 137 ALA C C 13 179.332 0.007 . 1 . . . . A 137 ALA C . 31080 1 1471 . 1 . 1 137 137 ALA CA C 13 54.555 0.036 . 1 . . . . A 137 ALA CA . 31080 1 1472 . 1 . 1 137 137 ALA CB C 13 20.052 0.022 . 1 . . . . A 137 ALA CB . 31080 1 1473 . 1 . 1 137 137 ALA N N 15 118.907 0.055 . 1 . . . . A 137 ALA N . 31080 1 1474 . 1 . 1 138 138 SER H H 1 7.815 0.028 . 1 . . . . A 138 SER H . 31080 1 1475 . 1 . 1 138 138 SER HA H 1 3.861 0.015 . 1 . . . . A 138 SER HA . 31080 1 1476 . 1 . 1 138 138 SER HB2 H 1 3.572 0.000 . 1 . . . . A 138 SER HB2 . 31080 1 1477 . 1 . 1 138 138 SER C C 13 174.849 0.013 . 1 . . . . A 138 SER C . 31080 1 1478 . 1 . 1 138 138 SER CA C 13 63.473 0.024 . 1 . . . . A 138 SER CA . 31080 1 1479 . 1 . 1 138 138 SER N N 15 113.541 0.067 . 1 . . . . A 138 SER N . 31080 1 1480 . 1 . 1 139 139 PHE H H 1 8.245 0.028 . 1 . . . . A 139 PHE H . 31080 1 1481 . 1 . 1 139 139 PHE HA H 1 3.888 0.000 . 1 . . . . A 139 PHE HA . 31080 1 1482 . 1 . 1 139 139 PHE HB2 H 1 3.007 0.023 . 2 . . . . A 139 PHE HB2 . 31080 1 1483 . 1 . 1 139 139 PHE HB3 H 1 2.937 0.000 . 2 . . . . A 139 PHE HB3 . 31080 1 1484 . 1 . 1 139 139 PHE HD1 H 1 7.432 0.000 . 1 . . . . A 139 PHE HD1 . 31080 1 1485 . 1 . 1 139 139 PHE HD2 H 1 7.432 0.000 . 1 . . . . A 139 PHE HD2 . 31080 1 1486 . 1 . 1 139 139 PHE HE1 H 1 7.147 0.000 . 1 . . . . A 139 PHE HE1 . 31080 1 1487 . 1 . 1 139 139 PHE HE2 H 1 7.147 0.000 . 1 . . . . A 139 PHE HE2 . 31080 1 1488 . 1 . 1 139 139 PHE HZ H 1 7.112 0.000 . 1 . . . . A 139 PHE HZ . 31080 1 1489 . 1 . 1 139 139 PHE C C 13 176.013 0.012 . 1 . . . . A 139 PHE C . 31080 1 1490 . 1 . 1 139 139 PHE CA C 13 61.206 0.104 . 1 . . . . A 139 PHE CA . 31080 1 1491 . 1 . 1 139 139 PHE CB C 13 38.869 0.061 . 1 . . . . A 139 PHE CB . 31080 1 1492 . 1 . 1 139 139 PHE CD1 C 13 131.575 0.000 . 1 . . . . A 139 PHE CD1 . 31080 1 1493 . 1 . 1 139 139 PHE CD2 C 13 131.575 0.000 . 1 . . . . A 139 PHE CD2 . 31080 1 1494 . 1 . 1 139 139 PHE N N 15 114.989 0.118 . 1 . . . . A 139 PHE N . 31080 1 1495 . 1 . 1 140 140 ALA H H 1 6.988 0.024 . 1 . . . . A 140 ALA H . 31080 1 1496 . 1 . 1 140 140 ALA HA H 1 4.406 0.008 . 1 . . . . A 140 ALA HA . 31080 1 1497 . 1 . 1 140 140 ALA HB1 H 1 1.475 0.009 . 1 . . . . A 140 ALA HB1 . 31080 1 1498 . 1 . 1 140 140 ALA HB2 H 1 1.475 0.009 . 1 . . . . A 140 ALA HB2 . 31080 1 1499 . 1 . 1 140 140 ALA HB3 H 1 1.475 0.009 . 1 . . . . A 140 ALA HB3 . 31080 1 1500 . 1 . 1 140 140 ALA C C 13 177.965 0.016 . 1 . . . . A 140 ALA C . 31080 1 1501 . 1 . 1 140 140 ALA CA C 13 52.240 0.020 . 1 . . . . A 140 ALA CA . 31080 1 1502 . 1 . 1 140 140 ALA CB C 13 19.567 0.067 . 1 . . . . A 140 ALA CB . 31080 1 1503 . 1 . 1 140 140 ALA N N 15 119.213 0.061 . 1 . . . . A 140 ALA N . 31080 1 1504 . 1 . 1 141 141 LEU H H 1 6.899 0.017 . 1 . . . . A 141 LEU H . 31080 1 1505 . 1 . 1 141 141 LEU HA H 1 4.248 0.008 . 1 . . . . A 141 LEU HA . 31080 1 1506 . 1 . 1 141 141 LEU HB2 H 1 1.493 0.015 . 2 . . . . A 141 LEU HB2 . 31080 1 1507 . 1 . 1 141 141 LEU HB3 H 1 1.736 0.011 . 2 . . . . A 141 LEU HB3 . 31080 1 1508 . 1 . 1 141 141 LEU HG H 1 2.075 0.000 . 1 . . . . A 141 LEU HG . 31080 1 1509 . 1 . 1 141 141 LEU HD11 H 1 0.548 0.010 . 2 . . . . A 141 LEU HD11 . 31080 1 1510 . 1 . 1 141 141 LEU HD12 H 1 0.548 0.010 . 2 . . . . A 141 LEU HD12 . 31080 1 1511 . 1 . 1 141 141 LEU HD13 H 1 0.548 0.010 . 2 . . . . A 141 LEU HD13 . 31080 1 1512 . 1 . 1 141 141 LEU HD21 H 1 0.824 0.000 . 2 . . . . A 141 LEU HD21 . 31080 1 1513 . 1 . 1 141 141 LEU HD22 H 1 0.824 0.000 . 2 . . . . A 141 LEU HD22 . 31080 1 1514 . 1 . 1 141 141 LEU HD23 H 1 0.824 0.000 . 2 . . . . A 141 LEU HD23 . 31080 1 1515 . 1 . 1 141 141 LEU C C 13 177.779 0.000 . 1 . . . . A 141 LEU C . 31080 1 1516 . 1 . 1 141 141 LEU CA C 13 54.670 0.013 . 1 . . . . A 141 LEU CA . 31080 1 1517 . 1 . 1 141 141 LEU CB C 13 43.028 0.056 . 1 . . . . A 141 LEU CB . 31080 1 1518 . 1 . 1 141 141 LEU CD1 C 13 22.152 0.029 . 2 . . . . A 141 LEU CD1 . 31080 1 1519 . 1 . 1 141 141 LEU CD2 C 13 26.247 0.001 . 2 . . . . A 141 LEU CD2 . 31080 1 1520 . 1 . 1 141 141 LEU N N 15 119.907 0.079 . 1 . . . . A 141 LEU N . 31080 1 1521 . 1 . 1 142 142 ARG H H 1 8.859 0.020 . 1 . . . . A 142 ARG H . 31080 1 1522 . 1 . 1 142 142 ARG HA H 1 4.376 0.009 . 1 . . . . A 142 ARG HA . 31080 1 1523 . 1 . 1 142 142 ARG HB2 H 1 1.753 0.000 . 2 . . . . A 142 ARG HB2 . 31080 1 1524 . 1 . 1 142 142 ARG HB3 H 1 1.872 0.000 . 2 . . . . A 142 ARG HB3 . 31080 1 1525 . 1 . 1 142 142 ARG HG2 H 1 1.600 0.000 . 2 . . . . A 142 ARG HG2 . 31080 1 1526 . 1 . 1 142 142 ARG HG3 H 1 1.627 0.000 . 2 . . . . A 142 ARG HG3 . 31080 1 1527 . 1 . 1 142 142 ARG HD2 H 1 3.204 0.020 . 1 . . . . A 142 ARG HD2 . 31080 1 1528 . 1 . 1 142 142 ARG HE H 1 7.204 0.003 . 1 . . . . A 142 ARG HE . 31080 1 1529 . 1 . 1 142 142 ARG C C 13 176.943 0.008 . 1 . . . . A 142 ARG C . 31080 1 1530 . 1 . 1 142 142 ARG CA C 13 55.134 0.075 . 1 . . . . A 142 ARG CA . 31080 1 1531 . 1 . 1 142 142 ARG CB C 13 30.894 0.064 . 1 . . . . A 142 ARG CB . 31080 1 1532 . 1 . 1 142 142 ARG CG C 13 27.940 0.010 . 1 . . . . A 142 ARG CG . 31080 1 1533 . 1 . 1 142 142 ARG CD C 13 43.301 0.052 . 1 . . . . A 142 ARG CD . 31080 1 1534 . 1 . 1 142 142 ARG N N 15 122.127 0.050 . 1 . . . . A 142 ARG N . 31080 1 1535 . 1 . 1 142 142 ARG NE N 15 85.031 0.084 . 1 . . . . A 142 ARG NE . 31080 1 1536 . 1 . 1 143 143 THR H H 1 8.477 0.023 . 1 . . . . A 143 THR H . 31080 1 1537 . 1 . 1 143 143 THR HA H 1 3.229 0.002 . 1 . . . . A 143 THR HA . 31080 1 1538 . 1 . 1 143 143 THR HB H 1 3.876 0.005 . 1 . . . . A 143 THR HB . 31080 1 1539 . 1 . 1 143 143 THR HG21 H 1 1.012 0.000 . 1 . . . . A 143 THR HG21 . 31080 1 1540 . 1 . 1 143 143 THR HG22 H 1 1.012 0.000 . 1 . . . . A 143 THR HG22 . 31080 1 1541 . 1 . 1 143 143 THR HG23 H 1 1.012 0.000 . 1 . . . . A 143 THR HG23 . 31080 1 1542 . 1 . 1 143 143 THR C C 13 175.710 0.000 . 1 . . . . A 143 THR C . 31080 1 1543 . 1 . 1 143 143 THR CA C 13 66.402 0.063 . 1 . . . . A 143 THR CA . 31080 1 1544 . 1 . 1 143 143 THR CB C 13 67.525 0.058 . 1 . . . . A 143 THR CB . 31080 1 1545 . 1 . 1 143 143 THR CG2 C 13 22.819 0.042 . 1 . . . . A 143 THR CG2 . 31080 1 1546 . 1 . 1 143 143 THR N N 15 117.049 0.056 . 1 . . . . A 143 THR N . 31080 1 1547 . 1 . 1 144 144 GLY H H 1 8.912 0.022 . 1 . . . . A 144 GLY H . 31080 1 1548 . 1 . 1 144 144 GLY HA2 H 1 4.238 0.008 . 2 . . . . A 144 GLY HA2 . 31080 1 1549 . 1 . 1 144 144 GLY HA3 H 1 3.685 0.000 . 2 . . . . A 144 GLY HA3 . 31080 1 1550 . 1 . 1 144 144 GLY C C 13 173.155 0.004 . 1 . . . . A 144 GLY C . 31080 1 1551 . 1 . 1 144 144 GLY CA C 13 45.142 0.012 . 1 . . . . A 144 GLY CA . 31080 1 1552 . 1 . 1 144 144 GLY N N 15 115.757 0.046 . 1 . . . . A 144 GLY N . 31080 1 1553 . 1 . 1 145 145 GLU H H 1 8.147 0.030 . 1 . . . . A 145 GLU H . 31080 1 1554 . 1 . 1 145 145 GLU HA H 1 4.347 0.008 . 1 . . . . A 145 GLU HA . 31080 1 1555 . 1 . 1 145 145 GLU HB2 H 1 2.194 0.003 . 2 . . . . A 145 GLU HB2 . 31080 1 1556 . 1 . 1 145 145 GLU HB3 H 1 2.248 0.000 . 2 . . . . A 145 GLU HB3 . 31080 1 1557 . 1 . 1 145 145 GLU C C 13 172.959 0.009 . 1 . . . . A 145 GLU C . 31080 1 1558 . 1 . 1 145 145 GLU CA C 13 55.681 0.039 . 1 . . . . A 145 GLU CA . 31080 1 1559 . 1 . 1 145 145 GLU CB C 13 32.283 0.029 . 1 . . . . A 145 GLU CB . 31080 1 1560 . 1 . 1 145 145 GLU CG C 13 36.879 0.000 . 1 . . . . A 145 GLU CG . 31080 1 1561 . 1 . 1 145 145 GLU N N 15 122.154 0.067 . 1 . . . . A 145 GLU N . 31080 1 1562 . 1 . 1 146 146 MET H H 1 8.207 0.028 . 1 . . . . A 146 MET H . 31080 1 1563 . 1 . 1 146 146 MET HA H 1 5.638 0.005 . 1 . . . . A 146 MET HA . 31080 1 1564 . 1 . 1 146 146 MET HB2 H 1 1.820 0.000 . 1 . . . . A 146 MET HB2 . 31080 1 1565 . 1 . 1 146 146 MET HG2 H 1 3.060 0.000 . 2 . . . . A 146 MET HG2 . 31080 1 1566 . 1 . 1 146 146 MET HG3 H 1 2.356 0.000 . 2 . . . . A 146 MET HG3 . 31080 1 1567 . 1 . 1 146 146 MET HE1 H 1 2.242 0.000 . 1 . . . . A 146 MET HE1 . 31080 1 1568 . 1 . 1 146 146 MET HE2 H 1 2.242 0.000 . 1 . . . . A 146 MET HE2 . 31080 1 1569 . 1 . 1 146 146 MET HE3 H 1 2.242 0.000 . 1 . . . . A 146 MET HE3 . 31080 1 1570 . 1 . 1 146 146 MET C C 13 176.301 0.009 . 1 . . . . A 146 MET C . 31080 1 1571 . 1 . 1 146 146 MET CA C 13 53.043 0.063 . 1 . . . . A 146 MET CA . 31080 1 1572 . 1 . 1 146 146 MET CB C 13 37.570 0.043 . 1 . . . . A 146 MET CB . 31080 1 1573 . 1 . 1 146 146 MET CG C 13 31.476 0.019 . 1 . . . . A 146 MET CG . 31080 1 1574 . 1 . 1 146 146 MET CE C 13 17.052 0.000 . 1 . . . . A 146 MET CE . 31080 1 1575 . 1 . 1 146 146 MET N N 15 122.952 0.100 . 1 . . . . A 146 MET N . 31080 1 1576 . 1 . 1 147 147 SER H H 1 9.693 0.024 . 1 . . . . A 147 SER H . 31080 1 1577 . 1 . 1 147 147 SER HA H 1 4.363 0.008 . 1 . . . . A 147 SER HA . 31080 1 1578 . 1 . 1 147 147 SER HB2 H 1 3.733 0.002 . 1 . . . . A 147 SER HB2 . 31080 1 1579 . 1 . 1 147 147 SER C C 13 174.771 0.015 . 1 . . . . A 147 SER C . 31080 1 1580 . 1 . 1 147 147 SER CA C 13 59.343 0.032 . 1 . . . . A 147 SER CA . 31080 1 1581 . 1 . 1 147 147 SER CB C 13 65.217 0.043 . 1 . . . . A 147 SER CB . 31080 1 1582 . 1 . 1 147 147 SER N N 15 123.578 0.063 . 1 . . . . A 147 SER N . 31080 1 1583 . 1 . 1 148 148 GLY H H 1 7.755 0.026 . 1 . . . . A 148 GLY H . 31080 1 1584 . 1 . 1 148 148 GLY HA2 H 1 4.502 0.008 . 2 . . . . A 148 GLY HA2 . 31080 1 1585 . 1 . 1 148 148 GLY HA3 H 1 4.445 0.000 . 2 . . . . A 148 GLY HA3 . 31080 1 1586 . 1 . 1 148 148 GLY C C 13 171.220 0.000 . 1 . . . . A 148 GLY C . 31080 1 1587 . 1 . 1 148 148 GLY CA C 13 44.575 0.007 . 1 . . . . A 148 GLY CA . 31080 1 1588 . 1 . 1 148 148 GLY N N 15 103.226 0.059 . 1 . . . . A 148 GLY N . 31080 1 1589 . 1 . 1 149 149 PRO HA H 1 4.349 0.000 . 1 . . . . A 149 PRO HA . 31080 1 1590 . 1 . 1 149 149 PRO HB2 H 1 1.784 0.000 . 2 . . . . A 149 PRO HB2 . 31080 1 1591 . 1 . 1 149 149 PRO HB3 H 1 1.673 0.000 . 2 . . . . A 149 PRO HB3 . 31080 1 1592 . 1 . 1 149 149 PRO HG2 H 1 2.277 0.000 . 2 . . . . A 149 PRO HG2 . 31080 1 1593 . 1 . 1 149 149 PRO HG3 H 1 1.759 0.000 . 2 . . . . A 149 PRO HG3 . 31080 1 1594 . 1 . 1 149 149 PRO HD2 H 1 3.610 0.000 . 2 . . . . A 149 PRO HD2 . 31080 1 1595 . 1 . 1 149 149 PRO HD3 H 1 3.554 0.000 . 2 . . . . A 149 PRO HD3 . 31080 1 1596 . 1 . 1 149 149 PRO C C 13 176.948 0.006 . 1 . . . . A 149 PRO C . 31080 1 1597 . 1 . 1 149 149 PRO CA C 13 63.761 0.041 . 1 . . . . A 149 PRO CA . 31080 1 1598 . 1 . 1 149 149 PRO CB C 13 31.459 0.077 . 1 . . . . A 149 PRO CB . 31080 1 1599 . 1 . 1 149 149 PRO CG C 13 28.087 0.064 . 1 . . . . A 149 PRO CG . 31080 1 1600 . 1 . 1 149 149 PRO CD C 13 49.069 0.006 . 1 . . . . A 149 PRO CD . 31080 1 1601 . 1 . 1 150 150 VAL H H 1 9.235 0.024 . 1 . . . . A 150 VAL H . 31080 1 1602 . 1 . 1 150 150 VAL HA H 1 4.322 0.012 . 1 . . . . A 150 VAL HA . 31080 1 1603 . 1 . 1 150 150 VAL HB H 1 1.740 0.000 . 1 . . . . A 150 VAL HB . 31080 1 1604 . 1 . 1 150 150 VAL HG11 H 1 0.702 0.000 . 2 . . . . A 150 VAL HG11 . 31080 1 1605 . 1 . 1 150 150 VAL HG12 H 1 0.702 0.000 . 2 . . . . A 150 VAL HG12 . 31080 1 1606 . 1 . 1 150 150 VAL HG13 H 1 0.702 0.000 . 2 . . . . A 150 VAL HG13 . 31080 1 1607 . 1 . 1 150 150 VAL HG21 H 1 0.933 0.000 . 2 . . . . A 150 VAL HG21 . 31080 1 1608 . 1 . 1 150 150 VAL HG22 H 1 0.933 0.000 . 2 . . . . A 150 VAL HG22 . 31080 1 1609 . 1 . 1 150 150 VAL HG23 H 1 0.933 0.000 . 2 . . . . A 150 VAL HG23 . 31080 1 1610 . 1 . 1 150 150 VAL C C 13 174.876 0.007 . 1 . . . . A 150 VAL C . 31080 1 1611 . 1 . 1 150 150 VAL CA C 13 61.611 0.041 . 1 . . . . A 150 VAL CA . 31080 1 1612 . 1 . 1 150 150 VAL CB C 13 35.194 0.013 . 1 . . . . A 150 VAL CB . 31080 1 1613 . 1 . 1 150 150 VAL CG1 C 13 20.382 0.000 . 2 . . . . A 150 VAL CG1 . 31080 1 1614 . 1 . 1 150 150 VAL CG2 C 13 20.806 0.056 . 2 . . . . A 150 VAL CG2 . 31080 1 1615 . 1 . 1 150 150 VAL N N 15 127.567 0.059 . 1 . . . . A 150 VAL N . 31080 1 1616 . 1 . 1 151 151 PHE H H 1 9.081 0.023 . 1 . . . . A 151 PHE H . 31080 1 1617 . 1 . 1 151 151 PHE HA H 1 5.100 0.007 . 1 . . . . A 151 PHE HA . 31080 1 1618 . 1 . 1 151 151 PHE HB2 H 1 3.116 0.010 . 2 . . . . A 151 PHE HB2 . 31080 1 1619 . 1 . 1 151 151 PHE HB3 H 1 3.086 0.012 . 2 . . . . A 151 PHE HB3 . 31080 1 1620 . 1 . 1 151 151 PHE HD1 H 1 7.413 0.000 . 1 . . . . A 151 PHE HD1 . 31080 1 1621 . 1 . 1 151 151 PHE HD2 H 1 7.413 0.000 . 1 . . . . A 151 PHE HD2 . 31080 1 1622 . 1 . 1 151 151 PHE HE1 H 1 7.212 0.000 . 1 . . . . A 151 PHE HE1 . 31080 1 1623 . 1 . 1 151 151 PHE HE2 H 1 7.212 0.000 . 1 . . . . A 151 PHE HE2 . 31080 1 1624 . 1 . 1 151 151 PHE C C 13 175.930 0.003 . 1 . . . . A 151 PHE C . 31080 1 1625 . 1 . 1 151 151 PHE CA C 13 58.003 0.051 . 1 . . . . A 151 PHE CA . 31080 1 1626 . 1 . 1 151 151 PHE CB C 13 39.754 0.048 . 1 . . . . A 151 PHE CB . 31080 1 1627 . 1 . 1 151 151 PHE CD1 C 13 132.448 0.000 . 1 . . . . A 151 PHE CD1 . 31080 1 1628 . 1 . 1 151 151 PHE CD2 C 13 132.448 0.000 . 1 . . . . A 151 PHE CD2 . 31080 1 1629 . 1 . 1 151 151 PHE CE1 C 13 130.955 0.000 . 1 . . . . A 151 PHE CE1 . 31080 1 1630 . 1 . 1 151 151 PHE CE2 C 13 130.955 0.000 . 1 . . . . A 151 PHE CE2 . 31080 1 1631 . 1 . 1 151 151 PHE N N 15 127.782 0.072 . 1 . . . . A 151 PHE N . 31080 1 1632 . 1 . 1 152 152 THR H H 1 9.032 0.025 . 1 . . . . A 152 THR H . 31080 1 1633 . 1 . 1 152 152 THR HA H 1 4.990 0.002 . 1 . . . . A 152 THR HA . 31080 1 1634 . 1 . 1 152 152 THR HB H 1 4.988 0.028 . 1 . . . . A 152 THR HB . 31080 1 1635 . 1 . 1 152 152 THR HG21 H 1 1.276 0.000 . 1 . . . . A 152 THR HG21 . 31080 1 1636 . 1 . 1 152 152 THR HG22 H 1 1.276 0.000 . 1 . . . . A 152 THR HG22 . 31080 1 1637 . 1 . 1 152 152 THR HG23 H 1 1.276 0.000 . 1 . . . . A 152 THR HG23 . 31080 1 1638 . 1 . 1 152 152 THR C C 13 175.590 0.002 . 1 . . . . A 152 THR C . 31080 1 1639 . 1 . 1 152 152 THR CA C 13 60.747 0.027 . 1 . . . . A 152 THR CA . 31080 1 1640 . 1 . 1 152 152 THR CB C 13 72.507 0.028 . 1 . . . . A 152 THR CB . 31080 1 1641 . 1 . 1 152 152 THR CG2 C 13 21.267 0.020 . 1 . . . . A 152 THR CG2 . 31080 1 1642 . 1 . 1 152 152 THR N N 15 113.025 0.062 . 1 . . . . A 152 THR N . 31080 1 1643 . 1 . 1 153 153 ASP H H 1 9.064 0.029 . 1 . . . . A 153 ASP H . 31080 1 1644 . 1 . 1 153 153 ASP HA H 1 4.710 0.002 . 1 . . . . A 153 ASP HA . 31080 1 1645 . 1 . 1 153 153 ASP HB2 H 1 2.876 0.004 . 1 . . . . A 153 ASP HB2 . 31080 1 1646 . 1 . 1 153 153 ASP C C 13 178.467 0.010 . 1 . . . . A 153 ASP C . 31080 1 1647 . 1 . 1 153 153 ASP CA C 13 56.400 0.012 . 1 . . . . A 153 ASP CA . 31080 1 1648 . 1 . 1 153 153 ASP CB C 13 40.412 0.027 . 1 . . . . A 153 ASP CB . 31080 1 1649 . 1 . 1 153 153 ASP N N 15 117.872 0.068 . 1 . . . . A 153 ASP N . 31080 1 1650 . 1 . 1 154 154 SER H H 1 8.927 0.024 . 1 . . . . A 154 SER H . 31080 1 1651 . 1 . 1 154 154 SER HA H 1 4.666 0.000 . 1 . . . . A 154 SER HA . 31080 1 1652 . 1 . 1 154 154 SER HB2 H 1 3.932 0.007 . 2 . . . . A 154 SER HB2 . 31080 1 1653 . 1 . 1 154 154 SER HB3 H 1 3.872 0.014 . 2 . . . . A 154 SER HB3 . 31080 1 1654 . 1 . 1 154 154 SER C C 13 175.620 0.000 . 1 . . . . A 154 SER C . 31080 1 1655 . 1 . 1 154 154 SER CA C 13 61.717 0.060 . 1 . . . . A 154 SER CA . 31080 1 1656 . 1 . 1 154 154 SER CB C 13 63.287 0.089 . 1 . . . . A 154 SER CB . 31080 1 1657 . 1 . 1 154 154 SER N N 15 115.277 0.035 . 1 . . . . A 154 SER N . 31080 1 1658 . 1 . 1 155 155 GLY H H 1 7.687 0.026 . 1 . . . . A 155 GLY H . 31080 1 1659 . 1 . 1 155 155 GLY HA2 H 1 3.952 0.008 . 1 . . . . A 155 GLY HA2 . 31080 1 1660 . 1 . 1 155 155 GLY C C 13 168.776 0.007 . 1 . . . . A 155 GLY C . 31080 1 1661 . 1 . 1 155 155 GLY CA C 13 45.477 0.065 . 1 . . . . A 155 GLY CA . 31080 1 1662 . 1 . 1 155 155 GLY N N 15 110.510 0.050 . 1 . . . . A 155 GLY N . 31080 1 1663 . 1 . 1 156 156 ILE H H 1 8.247 0.032 . 1 . . . . A 156 ILE H . 31080 1 1664 . 1 . 1 156 156 ILE HA H 1 5.000 0.011 . 1 . . . . A 156 ILE HA . 31080 1 1665 . 1 . 1 156 156 ILE HB H 1 1.493 0.014 . 1 . . . . A 156 ILE HB . 31080 1 1666 . 1 . 1 156 156 ILE HG12 H 1 1.639 0.006 . 1 . . . . A 156 ILE HG12 . 31080 1 1667 . 1 . 1 156 156 ILE HG21 H 1 0.438 0.007 . 1 . . . . A 156 ILE HG21 . 31080 1 1668 . 1 . 1 156 156 ILE HG22 H 1 0.438 0.007 . 1 . . . . A 156 ILE HG22 . 31080 1 1669 . 1 . 1 156 156 ILE HG23 H 1 0.438 0.007 . 1 . . . . A 156 ILE HG23 . 31080 1 1670 . 1 . 1 156 156 ILE HD11 H 1 0.763 0.011 . 1 . . . . A 156 ILE HD11 . 31080 1 1671 . 1 . 1 156 156 ILE HD12 H 1 0.763 0.011 . 1 . . . . A 156 ILE HD12 . 31080 1 1672 . 1 . 1 156 156 ILE HD13 H 1 0.763 0.011 . 1 . . . . A 156 ILE HD13 . 31080 1 1673 . 1 . 1 156 156 ILE C C 13 173.693 0.013 . 1 . . . . A 156 ILE C . 31080 1 1674 . 1 . 1 156 156 ILE CA C 13 60.047 0.032 . 1 . . . . A 156 ILE CA . 31080 1 1675 . 1 . 1 156 156 ILE CB C 13 39.254 0.054 . 1 . . . . A 156 ILE CB . 31080 1 1676 . 1 . 1 156 156 ILE CG1 C 13 26.777 0.013 . 1 . . . . A 156 ILE CG1 . 31080 1 1677 . 1 . 1 156 156 ILE CG2 C 13 18.261 0.024 . 1 . . . . A 156 ILE CG2 . 31080 1 1678 . 1 . 1 156 156 ILE CD1 C 13 15.486 0.025 . 1 . . . . A 156 ILE CD1 . 31080 1 1679 . 1 . 1 156 156 ILE N N 15 123.074 0.087 . 1 . . . . A 156 ILE N . 31080 1 1680 . 1 . 1 157 157 HIS H H 1 9.905 0.025 . 1 . . . . A 157 HIS H . 31080 1 1681 . 1 . 1 157 157 HIS HA H 1 5.958 0.008 . 1 . . . . A 157 HIS HA . 31080 1 1682 . 1 . 1 157 157 HIS HB2 H 1 3.060 0.000 . 2 . . . . A 157 HIS HB2 . 31080 1 1683 . 1 . 1 157 157 HIS HB3 H 1 2.893 0.000 . 2 . . . . A 157 HIS HB3 . 31080 1 1684 . 1 . 1 157 157 HIS HD2 H 1 7.090 0.000 . 1 . . . . A 157 HIS HD2 . 31080 1 1685 . 1 . 1 157 157 HIS C C 13 176.811 0.001 . 1 . . . . A 157 HIS C . 31080 1 1686 . 1 . 1 157 157 HIS CA C 13 53.931 0.033 . 1 . . . . A 157 HIS CA . 31080 1 1687 . 1 . 1 157 157 HIS CB C 13 32.085 0.026 . 1 . . . . A 157 HIS CB . 31080 1 1688 . 1 . 1 157 157 HIS CD2 C 13 130.311 0.000 . 1 . . . . A 157 HIS CD2 . 31080 1 1689 . 1 . 1 157 157 HIS N N 15 124.606 0.065 . 1 . . . . A 157 HIS N . 31080 1 1690 . 1 . 1 158 158 ILE H H 1 8.507 0.026 . 1 . . . . A 158 ILE H . 31080 1 1691 . 1 . 1 158 158 ILE HA H 1 4.171 0.009 . 1 . . . . A 158 ILE HA . 31080 1 1692 . 1 . 1 158 158 ILE HB H 1 1.752 0.010 . 1 . . . . A 158 ILE HB . 31080 1 1693 . 1 . 1 158 158 ILE HG12 H 1 1.876 0.000 . 1 . . . . A 158 ILE HG12 . 31080 1 1694 . 1 . 1 158 158 ILE HG21 H 1 1.055 0.000 . 1 . . . . A 158 ILE HG21 . 31080 1 1695 . 1 . 1 158 158 ILE HG22 H 1 1.055 0.000 . 1 . . . . A 158 ILE HG22 . 31080 1 1696 . 1 . 1 158 158 ILE HG23 H 1 1.055 0.000 . 1 . . . . A 158 ILE HG23 . 31080 1 1697 . 1 . 1 158 158 ILE HD11 H 1 1.002 0.000 . 1 . . . . A 158 ILE HD11 . 31080 1 1698 . 1 . 1 158 158 ILE HD12 H 1 1.002 0.000 . 1 . . . . A 158 ILE HD12 . 31080 1 1699 . 1 . 1 158 158 ILE HD13 H 1 1.002 0.000 . 1 . . . . A 158 ILE HD13 . 31080 1 1700 . 1 . 1 158 158 ILE C C 13 175.284 0.002 . 1 . . . . A 158 ILE C . 31080 1 1701 . 1 . 1 158 158 ILE CA C 13 62.431 0.060 . 1 . . . . A 158 ILE CA . 31080 1 1702 . 1 . 1 158 158 ILE CB C 13 41.651 0.063 . 1 . . . . A 158 ILE CB . 31080 1 1703 . 1 . 1 158 158 ILE CG1 C 13 26.776 0.000 . 1 . . . . A 158 ILE CG1 . 31080 1 1704 . 1 . 1 158 158 ILE CG2 C 13 19.322 0.053 . 1 . . . . A 158 ILE CG2 . 31080 1 1705 . 1 . 1 158 158 ILE CD1 C 13 14.686 0.000 . 1 . . . . A 158 ILE CD1 . 31080 1 1706 . 1 . 1 158 158 ILE N N 15 115.788 0.069 . 1 . . . . A 158 ILE N . 31080 1 1707 . 1 . 1 159 159 ILE H H 1 8.844 0.024 . 1 . . . . A 159 ILE H . 31080 1 1708 . 1 . 1 159 159 ILE HA H 1 4.679 0.005 . 1 . . . . A 159 ILE HA . 31080 1 1709 . 1 . 1 159 159 ILE HB H 1 1.283 0.024 . 1 . . . . A 159 ILE HB . 31080 1 1710 . 1 . 1 159 159 ILE HG12 H 1 0.541 0.000 . 1 . . . . A 159 ILE HG12 . 31080 1 1711 . 1 . 1 159 159 ILE HG21 H 1 0.755 0.011 . 1 . . . . A 159 ILE HG21 . 31080 1 1712 . 1 . 1 159 159 ILE HG22 H 1 0.755 0.011 . 1 . . . . A 159 ILE HG22 . 31080 1 1713 . 1 . 1 159 159 ILE HG23 H 1 0.755 0.011 . 1 . . . . A 159 ILE HG23 . 31080 1 1714 . 1 . 1 159 159 ILE HD11 H 1 -0.065 0.009 . 1 . . . . A 159 ILE HD11 . 31080 1 1715 . 1 . 1 159 159 ILE HD12 H 1 -0.065 0.009 . 1 . . . . A 159 ILE HD12 . 31080 1 1716 . 1 . 1 159 159 ILE HD13 H 1 -0.065 0.009 . 1 . . . . A 159 ILE HD13 . 31080 1 1717 . 1 . 1 159 159 ILE C C 13 172.658 0.011 . 1 . . . . A 159 ILE C . 31080 1 1718 . 1 . 1 159 159 ILE CA C 13 60.922 0.062 . 1 . . . . A 159 ILE CA . 31080 1 1719 . 1 . 1 159 159 ILE CB C 13 41.826 0.053 . 1 . . . . A 159 ILE CB . 31080 1 1720 . 1 . 1 159 159 ILE CG1 C 13 27.852 0.045 . 1 . . . . A 159 ILE CG1 . 31080 1 1721 . 1 . 1 159 159 ILE CG2 C 13 18.093 0.072 . 1 . . . . A 159 ILE CG2 . 31080 1 1722 . 1 . 1 159 159 ILE CD1 C 13 14.679 0.034 . 1 . . . . A 159 ILE CD1 . 31080 1 1723 . 1 . 1 159 159 ILE N N 15 125.720 0.054 . 1 . . . . A 159 ILE N . 31080 1 1724 . 1 . 1 160 160 LEU H H 1 8.813 0.021 . 1 . . . . A 160 LEU H . 31080 1 1725 . 1 . 1 160 160 LEU HA H 1 4.822 0.012 . 1 . . . . A 160 LEU HA . 31080 1 1726 . 1 . 1 160 160 LEU HB2 H 1 0.021 0.007 . 2 . . . . A 160 LEU HB2 . 31080 1 1727 . 1 . 1 160 160 LEU HB3 H 1 0.762 0.006 . 2 . . . . A 160 LEU HB3 . 31080 1 1728 . 1 . 1 160 160 LEU HG H 1 1.029 0.000 . 1 . . . . A 160 LEU HG . 31080 1 1729 . 1 . 1 160 160 LEU HD11 H 1 0.466 0.001 . 2 . . . . A 160 LEU HD11 . 31080 1 1730 . 1 . 1 160 160 LEU HD12 H 1 0.466 0.001 . 2 . . . . A 160 LEU HD12 . 31080 1 1731 . 1 . 1 160 160 LEU HD13 H 1 0.466 0.001 . 2 . . . . A 160 LEU HD13 . 31080 1 1732 . 1 . 1 160 160 LEU HD21 H 1 0.325 0.000 . 2 . . . . A 160 LEU HD21 . 31080 1 1733 . 1 . 1 160 160 LEU HD22 H 1 0.325 0.000 . 2 . . . . A 160 LEU HD22 . 31080 1 1734 . 1 . 1 160 160 LEU HD23 H 1 0.325 0.000 . 2 . . . . A 160 LEU HD23 . 31080 1 1735 . 1 . 1 160 160 LEU C C 13 175.380 0.016 . 1 . . . . A 160 LEU C . 31080 1 1736 . 1 . 1 160 160 LEU CA C 13 52.926 0.078 . 1 . . . . A 160 LEU CA . 31080 1 1737 . 1 . 1 160 160 LEU CB C 13 45.573 0.057 . 1 . . . . A 160 LEU CB . 31080 1 1738 . 1 . 1 160 160 LEU CD1 C 13 22.617 0.000 . 2 . . . . A 160 LEU CD1 . 31080 1 1739 . 1 . 1 160 160 LEU CD2 C 13 25.808 0.040 . 2 . . . . A 160 LEU CD2 . 31080 1 1740 . 1 . 1 160 160 LEU N N 15 128.880 0.077 . 1 . . . . A 160 LEU N . 31080 1 1741 . 1 . 1 161 161 ARG H H 1 8.088 0.025 . 1 . . . . A 161 ARG H . 31080 1 1742 . 1 . 1 161 161 ARG HA H 1 5.119 0.014 . 1 . . . . A 161 ARG HA . 31080 1 1743 . 1 . 1 161 161 ARG HB2 H 1 2.072 0.000 . 1 . . . . A 161 ARG HB2 . 31080 1 1744 . 1 . 1 161 161 ARG HG2 H 1 0.784 0.000 . 2 . . . . A 161 ARG HG2 . 31080 1 1745 . 1 . 1 161 161 ARG HG3 H 1 1.109 0.000 . 2 . . . . A 161 ARG HG3 . 31080 1 1746 . 1 . 1 161 161 ARG HD2 H 1 3.199 0.000 . 2 . . . . A 161 ARG HD2 . 31080 1 1747 . 1 . 1 161 161 ARG HD3 H 1 2.860 0.000 . 2 . . . . A 161 ARG HD3 . 31080 1 1748 . 1 . 1 161 161 ARG HE H 1 7.778 0.003 . 1 . . . . A 161 ARG HE . 31080 1 1749 . 1 . 1 161 161 ARG C C 13 176.182 0.006 . 1 . . . . A 161 ARG C . 31080 1 1750 . 1 . 1 161 161 ARG CA C 13 56.508 0.050 . 1 . . . . A 161 ARG CA . 31080 1 1751 . 1 . 1 161 161 ARG CB C 13 30.040 0.015 . 1 . . . . A 161 ARG CB . 31080 1 1752 . 1 . 1 161 161 ARG CG C 13 29.817 0.003 . 1 . . . . A 161 ARG CG . 31080 1 1753 . 1 . 1 161 161 ARG CD C 13 43.019 0.011 . 1 . . . . A 161 ARG CD . 31080 1 1754 . 1 . 1 161 161 ARG N N 15 127.405 0.051 . 1 . . . . A 161 ARG N . 31080 1 1755 . 1 . 1 161 161 ARG NE N 15 88.324 0.052 . 1 . . . . A 161 ARG NE . 31080 1 1756 . 1 . 1 162 162 THR H H 1 9.073 0.026 . 1 . . . . A 162 THR H . 31080 1 1757 . 1 . 1 162 162 THR HA H 1 4.379 0.016 . 1 . . . . A 162 THR HA . 31080 1 1758 . 1 . 1 162 162 THR HB H 1 4.181 0.015 . 1 . . . . A 162 THR HB . 31080 1 1759 . 1 . 1 162 162 THR HG21 H 1 1.025 0.000 . 1 . . . . A 162 THR HG21 . 31080 1 1760 . 1 . 1 162 162 THR HG22 H 1 1.025 0.000 . 1 . . . . A 162 THR HG22 . 31080 1 1761 . 1 . 1 162 162 THR HG23 H 1 1.025 0.000 . 1 . . . . A 162 THR HG23 . 31080 1 1762 . 1 . 1 162 162 THR C C 13 175.425 0.028 . 1 . . . . A 162 THR C . 31080 1 1763 . 1 . 1 162 162 THR CA C 13 62.114 0.038 . 1 . . . . A 162 THR CA . 31080 1 1764 . 1 . 1 162 162 THR CB C 13 69.519 0.023 . 1 . . . . A 162 THR CB . 31080 1 1765 . 1 . 1 162 162 THR CG2 C 13 21.645 0.008 . 1 . . . . A 162 THR CG2 . 31080 1 1766 . 1 . 1 162 162 THR N N 15 121.059 0.068 . 1 . . . . A 162 THR N . 31080 1 1767 . 1 . 1 163 163 GLU H H 1 7.957 0.024 . 1 . . . . A 163 GLU H . 31080 1 1768 . 1 . 1 163 163 GLU HA H 1 4.114 0.004 . 1 . . . . A 163 GLU HA . 31080 1 1769 . 1 . 1 163 163 GLU HB2 H 1 1.963 0.013 . 2 . . . . A 163 GLU HB2 . 31080 1 1770 . 1 . 1 163 163 GLU HB3 H 1 1.761 0.009 . 2 . . . . A 163 GLU HB3 . 31080 1 1771 . 1 . 1 163 163 GLU HG2 H 1 2.371 0.002 . 2 . . . . A 163 GLU HG2 . 31080 1 1772 . 1 . 1 163 163 GLU HG3 H 1 2.174 0.000 . 2 . . . . A 163 GLU HG3 . 31080 1 1773 . 1 . 1 163 163 GLU C C 13 181.359 0.000 . 1 . . . . A 163 GLU C . 31080 1 1774 . 1 . 1 163 163 GLU CA C 13 58.329 0.029 . 1 . . . . A 163 GLU CA . 31080 1 1775 . 1 . 1 163 163 GLU CB C 13 33.482 0.089 . 1 . . . . A 163 GLU CB . 31080 1 1776 . 1 . 1 163 163 GLU N N 15 126.261 0.075 . 1 . . . . A 163 GLU N . 31080 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 31080 _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 1 '2D [15N,1H] HSQC' . . . 31080 2 2 '2D 1H-15N HSQC NH2' . . . 31080 2 3 '3D HNCO' . . . 31080 2 4 '3D HNCACB' . . . 31080 2 5 '3D C(CO)NH' . . . 31080 2 6 '3D CBCA(CO)NH' . . . 31080 2 7 '3D HNCACO' . . . 31080 2 8 '3D HNHA' . . . 31080 2 9 '3D HNHB' . . . 31080 2 10 '3D H(CCO)NH' . . . 31080 2 11 '3D 15N-EDITED NOESY- HSQC' . . . 31080 2 12 '3D [F1] 13C,15N-FILTERED NOESY-15N-HSQC' . . . 31080 2 13 '3D [F1] 13C,15N-FILTERED NOESY-13C-HSQC' . . . 31080 2 14 '3D 13C-EDITED NOESY- HSQC' . . . 31080 2 15 '3D 13Caro-EDITED NOESY- HSQC' . . . 31080 2 16 '2D CT [13C, 1H] HSQC' . . . 31080 2 17 '2D CT 1H-13C AROMATIC HSQC' . . . 31080 2 18 '3D HCCH-TOCSY' . . . 31080 2 19 '3D HCCH-COSY' . . . 31080 2 20 '2D (HB)CB(CGCDCE)HE' . . . 31080 2 21 '2D (HB)CB(CGCD)HD' . . . 31080 2 22 '2D [F1] 13C, 15N- FILTERED NOESY' . . . 31080 2 23 '2D [F2] 13C,15N- FILTERED NOESY' . . . 31080 2 24 '2D [F1,F2] 13C,15N-FILTERED NOESY' . . . 31080 2 25 '2D [F1,F2] 13C,15N-FILTERED TOCSY' . . . 31080 2 26 '3D [F1] 13C,15N-FILTERED NOESY-15N-HSQC' . . . 31080 2 27 '3D [F1] 13C, 15N-FILTERED NOESY- 13Caro-HSQC' . . . 31080 2 28 '2D [F1] 13C,15N- FILTERED NOESY' . . . 31080 2 29 '2D [F2] 13C,15N- FILTERED NOESY' . . . 31080 2 30 '2D [F1,F2] 13C,15N-FILTERED NOESY' . . . 31080 2 31 '2D [F1,F2] 13C,15N-FILTERED TOCSY' . . . 31080 2 32 '3D [F1] 13C,15N-FILTERED NOESY-15N-HSQC' . . . 31080 2 33 '3D [F1] 13C, 15N-FILTERED NOESY- 13Caro-HSQC' . . . 31080 2 34 '3D [F1] 13C, 15N-FILTERED NOESY- 13Cali-HSQC' . . . 31080 2 35 '2D [15N,1H] HSQC' . . . 31080 2 36 '2D CT [13C, 1H] HSQC' . . . 31080 2 37 '3D HNCACB' . . . 31080 2 38 '3D [F1] 13C,15N-FILTERED NOESY-15N-HSQC' . . . 31080 2 39 '3D [F1] 13C,15N-FILTERED NOESY-13C-HSQC' . . . 31080 2 40 '2D [15N,1H] HSQC' . . . 31080 2 41 '2D CT [13C, 1H] HSQC' . . . 31080 2 42 '3D [F1] 13C,15N-FILTERED NOESY-15N-HSQC' . . . 31080 2 43 '3D [F1] 13C,15N-FILTERED NOESY-13C-HSQC' . . . 31080 2 44 '2D [F1] 13C, 15N- FILTERED NOESY' . . . 31080 2 45 '2D [F2] 13C, 15N- FILTERED NOESY' . . . 31080 2 46 '2D [F1,F2] 13C,15N-FILTERED NOESY' . . . 31080 2 47 '2D [F1,F2] 13C,15N-FILTERED TOCSY' . . . 31080 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 . 2 . 2 3 3 LEU H H 1 7.59 0 . 1 . . . . B 640 LEU H . 31080 2 2 . 2 . 2 3 3 LEU HA H 1 4.283 0.001 . 1 . . . . B 640 LEU HA . 31080 2 3 . 2 . 2 3 3 LEU HB3 H 1 1.451 0 . 1 . . . . B 640 LEU HB3 . 31080 2 4 . 2 . 2 3 3 LEU HG H 1 1.445 0.001 . 1 . . . . B 640 LEU HG . 31080 2 5 . 2 . 2 3 3 LEU HD11 H 1 0.694 0 . 2 . . . . B 640 LEU HD11 . 31080 2 6 . 2 . 2 3 3 LEU HD12 H 1 0.694 0 . 2 . . . . B 640 LEU HD12 . 31080 2 7 . 2 . 2 3 3 LEU HD13 H 1 0.694 0 . 2 . . . . B 640 LEU HD13 . 31080 2 8 . 2 . 2 3 3 LEU HD21 H 1 0.734 0 . 2 . . . . B 640 LEU HD21 . 31080 2 9 . 2 . 2 3 3 LEU HD22 H 1 0.734 0 . 2 . . . . B 640 LEU HD22 . 31080 2 10 . 2 . 2 3 3 LEU HD23 H 1 0.734 0 . 2 . . . . B 640 LEU HD23 . 31080 2 11 . 2 . 2 4 4 TPO H H 1 8.326 0.001 . 1 . . . . B 641 TPO H . 31080 2 12 . 2 . 2 4 4 TPO HG21 H 1 1.66 0 . 1 . . . . B 641 TPO HG21 . 31080 2 13 . 2 . 2 4 4 TPO HG22 H 1 1.66 0 . 1 . . . . B 641 TPO HG22 . 31080 2 14 . 2 . 2 4 4 TPO HG23 H 1 1.66 0 . 1 . . . . B 641 TPO HG23 . 31080 2 15 . 2 . 2 5 5 PRO HA H 1 4.341 0.003 . 1 . . . . B 642 PRO HA . 31080 2 16 . 2 . 2 5 5 PRO HB2 H 1 1.966 0.001 . 2 . . . . B 642 PRO HB2 . 31080 2 17 . 2 . 2 5 5 PRO HB3 H 1 1.091 0 . 2 . . . . B 642 PRO HB3 . 31080 2 18 . 2 . 2 5 5 PRO HG2 H 1 0.921 0.003 . 2 . . . . B 642 PRO HG2 . 31080 2 19 . 2 . 2 5 5 PRO HG3 H 1 0.148 0 . 2 . . . . B 642 PRO HG3 . 31080 2 20 . 2 . 2 5 5 PRO HD2 H 1 3.53 0 . 2 . . . . B 642 PRO HD2 . 31080 2 21 . 2 . 2 5 5 PRO HD3 H 1 3.683 0 . 2 . . . . B 642 PRO HD3 . 31080 2 22 . 2 . 2 5 5 PRO CA C 13 61.302 0.037 . 1 . . . . B 642 PRO CA . 31080 2 23 . 2 . 2 5 5 PRO CB C 13 29.542 0.053 . 1 . . . . B 642 PRO CB . 31080 2 24 . 2 . 2 5 5 PRO CG C 13 26.034 0.087 . 1 . . . . B 642 PRO CG . 31080 2 25 . 2 . 2 5 5 PRO CD C 13 50.087 0.001 . 1 . . . . B 642 PRO CD . 31080 2 26 . 2 . 2 6 6 PRO HA H 1 4.194 0.77 . 1 . . . . B 643 PRO HA . 31080 2 27 . 2 . 2 6 6 PRO HB2 H 1 2.322 0.001 . 2 . . . . B 643 PRO HB2 . 31080 2 28 . 2 . 2 6 6 PRO HB3 H 1 1.937 0.002 . 2 . . . . B 643 PRO HB3 . 31080 2 29 . 2 . 2 6 6 PRO HG2 H 1 1.937 0.001 . 2 . . . . B 643 PRO HG2 . 31080 2 30 . 2 . 2 6 6 PRO HG3 H 1 2.219 0.677 . 2 . . . . B 643 PRO HG3 . 31080 2 31 . 2 . 2 6 6 PRO HD2 H 1 3.543 0.003 . 2 . . . . B 643 PRO HD2 . 31080 2 32 . 2 . 2 6 6 PRO HD3 H 1 3.713 0.002 . 2 . . . . B 643 PRO HD3 . 31080 2 33 . 2 . 2 6 6 PRO CA C 13 62.693 0.011 . 1 . . . . B 643 PRO CA . 31080 2 34 . 2 . 2 6 6 PRO CB C 13 32.175 0.032 . 1 . . . . B 643 PRO CB . 31080 2 35 . 2 . 2 6 6 PRO CG C 13 27.493 0.016 . 1 . . . . B 643 PRO CG . 31080 2 36 . 2 . 2 6 6 PRO CD C 13 50.074 0.022 . 1 . . . . B 643 PRO CD . 31080 2 37 . 2 . 2 7 7 ASP H H 1 8.684 0 . 1 . . . . B 644 ASP H . 31080 2 38 . 2 . 2 7 7 ASP HA H 1 4.673 0 . 1 . . . . B 644 ASP HA . 31080 2 39 . 2 . 2 7 7 ASP HB2 H 1 2.731 0 . 2 . . . . B 644 ASP HB2 . 31080 2 40 . 2 . 2 7 7 ASP HB3 H 1 2.666 0 . 2 . . . . B 644 ASP HB3 . 31080 2 41 . 2 . 2 8 8 GLN H H 1 8.307 0 . 1 . . . . B 645 GLN H . 31080 2 42 . 2 . 2 8 8 GLN HA H 1 4.364 0 . 1 . . . . B 645 GLN HA . 31080 2 43 . 2 . 2 8 8 GLN HB2 H 1 1.94 0 . 2 . . . . B 645 GLN HB2 . 31080 2 44 . 2 . 2 8 8 GLN HB3 H 1 2.102 0 . 2 . . . . B 645 GLN HB3 . 31080 2 45 . 2 . 2 8 8 GLN HG2 H 1 2.38 0 . 1 . . . . B 645 GLN HG2 . 31080 2 46 . 2 . 2 8 8 GLN HE21 H 1 7.6 0 . 1 . . . . B 645 GLN HE21 . 31080 2 47 . 2 . 2 8 8 GLN HE22 H 1 7.001 0 . 1 . . . . B 645 GLN HE22 . 31080 2 48 . 2 . 2 9 9 GLU H H 1 8.507 0 . 1 . . . . B 646 GLU H . 31080 2 49 . 2 . 2 9 9 GLU HA H 1 4.272 0 . 1 . . . . B 646 GLU HA . 31080 2 50 . 2 . 2 9 9 GLU HB2 H 1 1.932 0 . 2 . . . . B 646 GLU HB2 . 31080 2 51 . 2 . 2 9 9 GLU HB3 H 1 2.02 0 . 2 . . . . B 646 GLU HB3 . 31080 2 52 . 2 . 2 9 9 GLU HG2 H 1 2.216 0 . 2 . . . . B 646 GLU HG2 . 31080 2 53 . 2 . 2 9 9 GLU HG3 H 1 2.267 0 . 2 . . . . B 646 GLU HG3 . 31080 2 54 . 2 . 2 10 10 VAL H H 1 8.134 0 . 1 . . . . B 647 VAL H . 31080 2 55 . 2 . 2 10 10 VAL HA H 1 4.044 0.002 . 1 . . . . B 647 VAL HA . 31080 2 56 . 2 . 2 10 10 VAL HB H 1 2.019 0.002 . 1 . . . . B 647 VAL HB . 31080 2 57 . 2 . 2 10 10 VAL HG11 H 1 0.888 0.017 . 2 . . . . B 647 VAL HG11 . 31080 2 58 . 2 . 2 10 10 VAL HG12 H 1 0.888 0.017 . 2 . . . . B 647 VAL HG12 . 31080 2 59 . 2 . 2 10 10 VAL HG13 H 1 0.888 0.017 . 2 . . . . B 647 VAL HG13 . 31080 2 60 . 2 . 2 10 10 VAL HG21 H 1 0.86 0.01 . 2 . . . . B 647 VAL HG21 . 31080 2 61 . 2 . 2 10 10 VAL HG22 H 1 0.86 0.01 . 2 . . . . B 647 VAL HG22 . 31080 2 62 . 2 . 2 10 10 VAL HG23 H 1 0.86 0.01 . 2 . . . . B 647 VAL HG23 . 31080 2 63 . 2 . 2 10 10 VAL CA C 13 62.669 0.034 . 1 . . . . B 647 VAL CA . 31080 2 64 . 2 . 2 10 10 VAL CB C 13 32.682 0.01 . 1 . . . . B 647 VAL CB . 31080 2 65 . 2 . 2 10 10 VAL CG1 C 13 20.921 0.058 . 2 . . . . B 647 VAL CG1 . 31080 2 66 . 2 . 2 10 10 VAL CG2 C 13 21.026 0.048 . 2 . . . . B 647 VAL CG2 . 31080 2 67 . 2 . 2 10 10 VAL N N 15 121.396 0 . 1 . . . . B 647 VAL N . 31080 2 68 . 2 . 2 11 11 ILE H H 1 8.157 0.027 . 1 . . . . B 648 ILE H . 31080 2 69 . 2 . 2 11 11 ILE HA H 1 4.137 0.008 . 1 . . . . B 648 ILE HA . 31080 2 70 . 2 . 2 11 11 ILE HB H 1 1.847 0.001 . 1 . . . . B 648 ILE HB . 31080 2 71 . 2 . 2 11 11 ILE HG12 H 1 1.17 0.017 . 2 . . . . B 648 ILE HG12 . 31080 2 72 . 2 . 2 11 11 ILE HG13 H 1 1.44 0.031 . 2 . . . . B 648 ILE HG13 . 31080 2 73 . 2 . 2 11 11 ILE HG21 H 1 0.874 0.001 . 1 . . . . B 648 ILE HG21 . 31080 2 74 . 2 . 2 11 11 ILE HG22 H 1 0.874 0.001 . 1 . . . . B 648 ILE HG22 . 31080 2 75 . 2 . 2 11 11 ILE HG23 H 1 0.874 0.001 . 1 . . . . B 648 ILE HG23 . 31080 2 76 . 2 . 2 11 11 ILE HD11 H 1 0.819 0.009 . 1 . . . . B 648 ILE HD11 . 31080 2 77 . 2 . 2 11 11 ILE HD12 H 1 0.819 0.009 . 1 . . . . B 648 ILE HD12 . 31080 2 78 . 2 . 2 11 11 ILE HD13 H 1 0.819 0.009 . 1 . . . . B 648 ILE HD13 . 31080 2 79 . 2 . 2 11 11 ILE CA C 13 61.113 0.01 . 1 . . . . B 648 ILE CA . 31080 2 80 . 2 . 2 11 11 ILE CB C 13 38.347 0.009 . 1 . . . . B 648 ILE CB . 31080 2 81 . 2 . 2 11 11 ILE CG1 C 13 27.375 0.013 . 1 . . . . B 648 ILE CG1 . 31080 2 82 . 2 . 2 11 11 ILE CG2 C 13 17.419 0.013 . 1 . . . . B 648 ILE CG2 . 31080 2 83 . 2 . 2 11 11 ILE CD1 C 13 12.593 0.033 . 1 . . . . B 648 ILE CD1 . 31080 2 84 . 2 . 2 11 11 ILE N N 15 124.527 0 . 1 . . . . B 648 ILE N . 31080 2 85 . 2 . 2 12 12 ARG H H 1 8.396 0 . 1 . . . . B 649 ARG H . 31080 2 86 . 2 . 2 12 12 ARG HA H 1 4.343 0 . 1 . . . . B 649 ARG HA . 31080 2 87 . 2 . 2 12 12 ARG HB2 H 1 1.735 0 . 2 . . . . B 649 ARG HB2 . 31080 2 88 . 2 . 2 12 12 ARG HB3 H 1 1.805 0 . 2 . . . . B 649 ARG HB3 . 31080 2 89 . 2 . 2 12 12 ARG HG2 H 1 1.572 0 . 2 . . . . B 649 ARG HG2 . 31080 2 90 . 2 . 2 12 12 ARG HG3 H 1 1.625 0 . 2 . . . . B 649 ARG HG3 . 31080 2 91 . 2 . 2 12 12 ARG HD2 H 1 3.169 0 . 1 . . . . B 649 ARG HD2 . 31080 2 92 . 2 . 2 12 12 ARG HE H 1 7.256 0 . 1 . . . . B 649 ARG HE . 31080 2 93 . 2 . 2 13 13 ASN H H 1 8.487 0 . 1 . . . . B 650 ASN H . 31080 2 94 . 2 . 2 13 13 ASN HA H 1 4.728 0 . 1 . . . . B 650 ASN HA . 31080 2 95 . 2 . 2 13 13 ASN HB2 H 1 2.724 0 . 2 . . . . B 650 ASN HB2 . 31080 2 96 . 2 . 2 13 13 ASN HB3 H 1 2.808 0 . 2 . . . . B 650 ASN HB3 . 31080 2 97 . 2 . 2 13 13 ASN HD21 H 1 6.852 0 . 1 . . . . B 650 ASN HD21 . 31080 2 98 . 2 . 2 13 13 ASN HD22 H 1 7.53 0 . 1 . . . . B 650 ASN HD22 . 31080 2 99 . 2 . 2 14 14 ILE H H 1 8.149 0 . 1 . . . . B 651 ILE H . 31080 2 100 . 2 . 2 14 14 ILE HA H 1 4.183 0 . 1 . . . . B 651 ILE HA . 31080 2 101 . 2 . 2 14 14 ILE HB H 1 1.869 0 . 1 . . . . B 651 ILE HB . 31080 2 102 . 2 . 2 14 14 ILE HG12 H 1 1.141 0.003 . 1 . . . . B 651 ILE HG12 . 31080 2 103 . 2 . 2 14 14 ILE HG13 H 1 1.41 0.008 . 1 . . . . B 651 ILE HG13 . 31080 2 104 . 2 . 2 14 14 ILE HG21 H 1 0.86 0 . 1 . . . . B 651 ILE HG21 . 31080 2 105 . 2 . 2 14 14 ILE HG22 H 1 0.86 0 . 1 . . . . B 651 ILE HG22 . 31080 2 106 . 2 . 2 14 14 ILE HG23 H 1 0.86 0 . 1 . . . . B 651 ILE HG23 . 31080 2 107 . 2 . 2 14 14 ILE HD11 H 1 0.864 0 . 1 . . . . B 651 ILE HD11 . 31080 2 108 . 2 . 2 14 14 ILE HD12 H 1 0.864 0 . 1 . . . . B 651 ILE HD12 . 31080 2 109 . 2 . 2 14 14 ILE HD13 H 1 0.864 0 . 1 . . . . B 651 ILE HD13 . 31080 2 110 . 2 . 2 15 15 ASP H H 1 8.413 0.007 . 1 . . . . B 652 ASP H . 31080 2 111 . 2 . 2 15 15 ASP HA H 1 4.583 0 . 1 . . . . B 652 ASP HA . 31080 2 112 . 2 . 2 15 15 ASP HB2 H 1 2.612 0.002 . 1 . . . . B 652 ASP HB2 . 31080 2 113 . 2 . 2 15 15 ASP HB3 H 1 2.612 0.002 . 1 . . . . B 652 ASP HB3 . 31080 2 114 . 2 . 2 16 16 GLN H H 1 8.37 0.004 . 1 . . . . B 653 GLN H . 31080 2 115 . 2 . 2 16 16 GLN HA H 1 4.305 0.004 . 1 . . . . B 653 GLN HA . 31080 2 116 . 2 . 2 16 16 GLN HB2 H 1 1.969 0.003 . 1 . . . . B 653 GLN HB2 . 31080 2 117 . 2 . 2 16 16 GLN HB3 H 1 2.12 0.006 . 1 . . . . B 653 GLN HB3 . 31080 2 118 . 2 . 2 16 16 GLN HG2 H 1 2.027 0 . 1 . . . . B 653 GLN HG2 . 31080 2 119 . 2 . 2 16 16 GLN HG3 H 1 2.118 0 . 1 . . . . B 653 GLN HG3 . 31080 2 120 . 2 . 2 16 16 GLN HE21 H 1 7.535 0.003 . 1 . . . . B 653 GLN HE21 . 31080 2 121 . 2 . 2 16 16 GLN HE22 H 1 7.539 0 . 1 . . . . B 653 GLN HE22 . 31080 2 122 . 2 . 2 17 17 SER H H 1 8.426 0.003 . 1 . . . . B 654 SER H . 31080 2 123 . 2 . 2 17 17 SER HA H 1 4.337 0 . 1 . . . . B 654 SER HA . 31080 2 124 . 2 . 2 17 17 SER HB2 H 1 3.825 0.005 . 1 . . . . B 654 SER HB2 . 31080 2 125 . 2 . 2 17 17 SER HB3 H 1 3.83 0.015 . 1 . . . . B 654 SER HB3 . 31080 2 126 . 2 . 2 18 18 GLU H H 1 8.353 0.003 . 1 . . . . B 655 GLU H . 31080 2 127 . 2 . 2 18 18 GLU HA H 1 4.156 0.001 . 1 . . . . B 655 GLU HA . 31080 2 128 . 2 . 2 18 18 GLU HB2 H 1 1.846 0.005 . 1 . . . . B 655 GLU HB2 . 31080 2 129 . 2 . 2 18 18 GLU HB3 H 1 1.808 0.018 . 1 . . . . B 655 GLU HB3 . 31080 2 130 . 2 . 2 18 18 GLU HG2 H 1 1.841 0 . 1 . . . . B 655 GLU HG2 . 31080 2 131 . 2 . 2 18 18 GLU HG3 H 1 2.095 0.002 . 1 . . . . B 655 GLU HG3 . 31080 2 132 . 2 . 2 19 19 PHE H H 1 8.073 0.007 . 1 . . . . B 656 PHE H . 31080 2 133 . 2 . 2 19 19 PHE HA H 1 4.502 0.002 . 1 . . . . B 656 PHE HA . 31080 2 134 . 2 . 2 19 19 PHE HB2 H 1 2.95 0.05 . 2 . . . . B 656 PHE HB2 . 31080 2 135 . 2 . 2 19 19 PHE HB3 H 1 3.055 0.08 . 2 . . . . B 656 PHE HB3 . 31080 2 136 . 2 . 2 19 19 PHE HD1 H 1 7.168 0.001 . 1 . . . . B 656 PHE HD1 . 31080 2 137 . 2 . 2 19 19 PHE HD2 H 1 7.168 0.001 . 1 . . . . B 656 PHE HD2 . 31080 2 138 . 2 . 2 19 19 PHE HE1 H 1 7.237 0.003 . 1 . . . . B 656 PHE HE1 . 31080 2 139 . 2 . 2 19 19 PHE HE2 H 1 7.241 0.005 . 1 . . . . B 656 PHE HE2 . 31080 2 140 . 2 . 2 19 19 PHE CA C 13 57.74 0 . 1 . . . . B 656 PHE CA . 31080 2 141 . 2 . 2 19 19 PHE CB C 13 39.539 0.025 . 1 . . . . B 656 PHE CB . 31080 2 142 . 2 . 2 19 19 PHE CD1 C 13 131.734 0 . 1 . . . . B 656 PHE CD1 . 31080 2 143 . 2 . 2 19 19 PHE CD2 C 13 131.734 0 . 1 . . . . B 656 PHE CD2 . 31080 2 144 . 2 . 2 19 19 PHE CE1 C 13 131.546 0 . 1 . . . . B 656 PHE CE1 . 31080 2 145 . 2 . 2 19 19 PHE CE2 C 13 131.546 0 . 1 . . . . B 656 PHE CE2 . 31080 2 146 . 2 . 2 19 19 PHE N N 15 120.063 0 . 1 . . . . B 656 PHE N . 31080 2 147 . 2 . 2 20 20 GLU H H 1 8.087 0.004 . 1 . . . . B 657 GLU H . 31080 2 148 . 2 . 2 20 20 GLU HA H 1 4.126 0.011 . 1 . . . . B 657 GLU HA . 31080 2 149 . 2 . 2 20 20 GLU HB2 H 1 1.823 0.007 . 1 . . . . B 657 GLU HB2 . 31080 2 150 . 2 . 2 20 20 GLU HB3 H 1 1.912 0.002 . 1 . . . . B 657 GLU HB3 . 31080 2 151 . 2 . 2 20 20 GLU HG2 H 1 2.158 0.003 . 1 . . . . B 657 GLU HG2 . 31080 2 152 . 2 . 2 21 21 GLY H H 1 7.628 0.003 . 1 . . . . B 658 GLY H . 31080 2 153 . 2 . 2 21 21 GLY HA2 H 1 3.714 0.005 . 1 . . . . B 658 GLY HA2 . 31080 2 154 . 2 . 2 21 21 GLY HA3 H 1 3.606 0.01 . 1 . . . . B 658 GLY HA3 . 31080 2 155 . 2 . 2 22 22 PHE H H 1 8.063 0 . 1 . . . . B 659 PHE H . 31080 2 156 . 2 . 2 22 22 PHE HA H 1 4.501 0 . 1 . . . . B 659 PHE HA . 31080 2 157 . 2 . 2 22 22 PHE HB2 H 1 2.352 0.017 . 2 . . . . B 659 PHE HB2 . 31080 2 158 . 2 . 2 22 22 PHE HB3 H 1 2.189 0.003 . 2 . . . . B 659 PHE HB3 . 31080 2 159 . 2 . 2 22 22 PHE HD1 H 1 7.108 0.003 . 1 . . . . B 659 PHE HD1 . 31080 2 160 . 2 . 2 22 22 PHE HD2 H 1 7.108 0.003 . 1 . . . . B 659 PHE HD2 . 31080 2 161 . 2 . 2 22 22 PHE HE1 H 1 7.301 0.003 . 1 . . . . B 659 PHE HE1 . 31080 2 162 . 2 . 2 22 22 PHE HE2 H 1 7.301 0.003 . 1 . . . . B 659 PHE HE2 . 31080 2 163 . 2 . 2 22 22 PHE CA C 13 56.053 0 . 1 . . . . B 659 PHE CA . 31080 2 164 . 2 . 2 22 22 PHE CB C 13 39.316 0 . 1 . . . . B 659 PHE CB . 31080 2 165 . 2 . 2 22 22 PHE CD1 C 13 131.743 0 . 1 . . . . B 659 PHE CD1 . 31080 2 166 . 2 . 2 22 22 PHE CD2 C 13 131.743 0 . 1 . . . . B 659 PHE CD2 . 31080 2 167 . 2 . 2 22 22 PHE CE1 C 13 131.632 0 . 1 . . . . B 659 PHE CE1 . 31080 2 168 . 2 . 2 22 22 PHE CE2 C 13 131.632 0 . 1 . . . . B 659 PHE CE2 . 31080 2 169 . 2 . 2 22 22 PHE N N 15 120.07 0 . 1 . . . . B 659 PHE N . 31080 2 170 . 2 . 2 23 23 SEP H H 1 9.488 0.003 . 1 . . . . B 660 SEP H . 31080 2 171 . 2 . 2 23 23 SEP HA H 1 4.368 0.002 . 1 . . . . B 660 SEP HA . 31080 2 172 . 2 . 2 24 24 PHE H H 1 6.963 0.005 . 1 . . . . B 661 PHE H . 31080 2 173 . 2 . 2 24 24 PHE HA H 1 4.629 0.001 . 1 . . . . B 661 PHE HA . 31080 2 174 . 2 . 2 24 24 PHE HB2 H 1 2.97 0.004 . 2 . . . . B 661 PHE HB2 . 31080 2 175 . 2 . 2 24 24 PHE HB3 H 1 2.885 0.004 . 2 . . . . B 661 PHE HB3 . 31080 2 176 . 2 . 2 24 24 PHE HD1 H 1 6.79 0.002 . 1 . . . . B 661 PHE HD1 . 31080 2 177 . 2 . 2 24 24 PHE HD2 H 1 6.79 0.002 . 1 . . . . B 661 PHE HD2 . 31080 2 178 . 2 . 2 24 24 PHE CA C 13 55.628 0.013 . 1 . . . . B 661 PHE CA . 31080 2 179 . 2 . 2 24 24 PHE CB C 13 37.192 0.028 . 1 . . . . B 661 PHE CB . 31080 2 180 . 2 . 2 24 24 PHE CD1 C 13 132.467 0 . 1 . . . . B 661 PHE CD1 . 31080 2 181 . 2 . 2 24 24 PHE CD2 C 13 132.467 0 . 1 . . . . B 661 PHE CD2 . 31080 2 182 . 2 . 2 24 24 PHE N N 15 118.984 0 . 1 . . . . B 661 PHE N . 31080 2 183 . 2 . 2 25 25 NH2 HN1 H 1 8.536 0 . 1 . . . . B 662 NH2 HN1 . 31080 2 184 . 2 . 2 25 25 NH2 HN2 H 1 7.387 0.002 . 1 . . . . B 662 NH2 HN2 . 31080 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 31080 _Spectral_peak_list.ID 1 _Spectral_peak_list.Name . _Spectral_peak_list.Sample_ID 2 _Spectral_peak_list.Sample_label $sample_2 _Spectral_peak_list.Sample_condition_list_ID 2 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_2 _Spectral_peak_list.Chem_shift_reference_ID 1 _Spectral_peak_list.Chem_shift_reference_label $chem_shift_reference_1 _Spectral_peak_list.Experiment_ID 16 _Spectral_peak_list.Experiment_name '2D CT [13C, 1H] HSQC' _Spectral_peak_list.Experiment_class . _Spectral_peak_list.Experiment_type . _Spectral_peak_list.Number_of_spectral_dimensions 2 _Spectral_peak_list.Chemical_shift_list . _Spectral_peak_list.Assigned_chem_shift_list_ID . _Spectral_peak_list.Assigned_chem_shift_list_label . _Spectral_peak_list.Details . _Spectral_peak_list.Text_data_format text _Spectral_peak_list.Text_data ; REMARK File written by CcpNmrFormat converter. DATA X_AXIS 13C 1 1024 144.208ppm 111.244ppm DATA Y_AXIS 1H 1 918 11.052ppm 4.751ppm VARS INDEX X_AXIS Y_AXIS DX DY X_PPM Y_PPM X_HZ Y_HZ XW YW XW_HZ YW_HZ X1 X3 Y1 Y3 HEIGHT DHEIGHT VOL PCHI2 TYPE ASS CLUSTID MEMCNT TROUBLE FORMAT %5d %9.3f %9.3f %6.3f %6.3f %8.3f %8.3f %9.3f %9.3f %7.3f %7.3f %8.3f %8.3f %4d %4d %4d %4d %13e %13e %13e %.5f %d %s %4d %4d %4d 6 137.371 518.946 0.149 0.081 139.814 7.493 668.083 2140.133 1.518 1.664 7.384 6.862 127 147 508 528 2.376075e+07 8.219399e+04 1.420247e+09 0.00000 1 64.CE1;64.HE1 0 0 0 7 393.056 527.823 0.792 0.168 131.575 7.432 1911.570 2176.742 2.074 1.268 10.089 5.229 382 404 520 534 7.112687e+06 8.172225e+04 4.127843e+08 0.00000 1 139.CD*;139.HD* 0 0 0 9 910.477 529.424 0.098 0.045 114.902 7.421 4427.976 2183.344 1.551 1.253 7.545 5.166 900 920 521 537 4.239115e+07 8.369365e+04 1.953661e+09 0.00000 1 11.CZ2;11.HZ2 0 0 0 10 365.963 530.588 0.035 0.020 132.448 7.413 1779.811 2188.145 1.432 1.147 6.966 4.728 355 375 524 536 8.002002e+07 8.334252e+04 2.851067e+09 0.00000 1 151.CD*;151.HD* 0 0 0 11 510.766 534.372 0.059 0.020 127.782 7.387 2484.036 2203.749 1.587 1.076 7.719 4.438 500 520 528 540 -6.072810e+07 8.304869e+04 -2.323814e+09 0.00000 1 34.CD1;34.HD1 0 0 0 12 739.731 534.372 0.123 0.066 120.404 7.387 3597.576 2203.749 1.660 1.314 8.075 5.420 727 751 526 542 3.271133e+07 8.310294e+04 1.773987e+09 0.00000 1 11.CE3;11.HE3 0 0 0 13 563.740 542.958 0.305 0.096 126.075 7.328 2741.669 2239.158 1.891 1.532 9.196 6.316 550 576 534 550 -1.671166e+07 8.176768e+04 -1.089418e+09 0.00000 1 73.CD1;73.HD1 0 0 0 20 885.681 553.291 0.061 0.044 115.701 7.257 4307.385 2281.769 1.446 1.445 7.034 5.957 875 895 545 561 5.075691e+07 8.268928e+04 2.404760e+09 0.00000 1 34.CZ2;34.HZ2 0 0 0 22 412.296 559.839 0.122 0.034 130.955 7.212 2005.145 2308.776 1.719 1.285 8.358 5.299 400 424 551 567 3.560894e+07 8.197987e+04 1.798122e+09 0.00000 1 151.CE*;151.HE* 0 0 0 25 320.747 565.224 0.222 0.103 133.905 7.175 1559.910 2330.981 1.665 1.439 8.099 5.936 308 332 557 573 1.768706e+07 8.221869e+04 1.010566e+09 0.00000 1 125.CD*;125.HD* 0 0 0 31 432.282 577.594 0.213 0.215 130.311 7.090 2102.342 2381.994 1.652 1.780 8.036 7.339 421 443 567 587 -1.890729e+07 8.252407e+04 -1.282098e+09 0.00000 1 157.CD2;157.HD2 0 0 0 36 863.027 587.198 0.338 0.113 116.431 7.024 4197.209 2421.605 1.895 1.429 9.217 5.891 850 876 579 595 -1.385720e+07 8.181627e+04 -9.190116e+08 0.00000 1 59.CD2;59.HD2 0 0 0 37 379.432 587.926 0.088 0.029 132.014 7.019 1845.313 2424.605 1.483 1.291 7.212 5.324 369 389 579 595 4.064394e+07 8.252198e+04 1.857706e+09 0.00000 1 103.CD*;103.HD* 0 0 0 38 728.279 589.527 0.020 0.008 120.773 7.008 3541.884 2431.207 1.494 1.015 7.265 4.186 718 738 583 595 -1.695631e+08 8.469764e+04 -5.645106e+09 0.00000 1 27.CD2;27.HD2 0 0 0 41 591.142 592.874 0.219 0.062 125.192 6.985 2874.937 2445.011 1.939 1.415 9.430 5.836 578 604 584 600 2.278799e+07 8.163859e+04 1.410298e+09 0.00000 1 ;11.HH2 0 0 0 42 510.207 598.550 0.115 0.050 127.800 6.946 2481.320 2468.417 1.718 1.183 8.356 4.880 498 522 592 604 -3.648226e+07 8.356825e+04 -1.697956e+09 0.00000 1 11.CD1;11.HD1 0 0 0 43 627.389 599.277 0.471 0.135 124.024 6.941 3051.220 2471.417 1.873 1.305 9.110 5.380 616 638 591 607 1.173387e+07 8.244431e+04 6.664857e+08 0.00000 1 ;34.HH2 0 0 0 44 380.052 599.859 0.482 0.208 131.994 6.937 1848.332 2473.818 1.874 1.546 9.112 6.377 369 391 591 607 9.521981e+06 8.161984e+04 6.284246e+08 0.00000 1 110.CD*;110.HD* 0 0 0 45 394.204 603.352 0.175 0.126 131.538 6.913 1917.155 2488.222 1.597 1.480 7.768 6.104 382 406 595 611 2.030428e+07 8.259605e+04 1.156803e+09 0.00000 1 25.CD*;25.HE* 0 0 0 48 392.528 610.046 0.699 0.302 131.592 6.867 1909.004 2515.829 2.040 2.061 9.919 8.501 380 404 598 622 9.841808e+06 8.194787e+04 1.222102e+09 0.00000 1 103.CE*;103.HE* 0 0 0 50 680.364 612.811 2.140 0.404 122.317 6.848 3308.852 2527.232 2.180 1.267 10.604 5.226 678 682 611 613 3.383604e+06 8.210862e+04 9.962684e+06 0.00000 1 ;34.HZ3 0 0 0 52 327.016 622.125 0.045 0.023 133.703 6.784 1590.398 2565.641 1.447 1.374 7.037 5.667 317 337 614 630 6.029296e+07 8.190170e+04 2.815350e+09 0.00000 1 23.CD*;23.HD* 0 0 0 54 836.927 626.782 0.039 0.021 117.272 6.752 4070.279 2584.846 1.430 1.357 6.955 5.596 826 846 618 634 6.986027e+07 8.204487e+04 3.159874e+09 0.00000 1 24.CE*;24.HE* 0 0 0 55 403.017 648.320 0.134 0.131 131.254 6.604 1960.018 2673.669 1.487 1.739 7.234 7.173 393 413 638 658 2.148498e+07 8.190835e+04 1.280401e+09 0.00000 1 92.CD*;92.HD* 0 0 0 56 466.326 655.596 1.362 0.711 129.214 6.554 2267.909 2703.677 2.038 1.690 9.912 6.969 459 473 651 659 4.549964e+06 8.214690e+04 1.483718e+08 0.00000 1 134.CE*;134.HE* 0 0 0 57 871.437 666.365 0.226 0.151 116.160 6.480 4238.110 2748.088 1.562 1.477 7.598 6.092 861 881 658 674 -1.766115e+07 8.303506e+04 -8.875347e+08 0.00000 1 64.CD2;64.HD2 0 0 0 58 818.742 698.236 0.041 0.024 117.858 6.261 3981.836 2879.521 1.454 1.357 7.073 5.597 808 828 690 706 7.392026e+07 8.244357e+04 3.382450e+09 0.00000 1 23.CE*;23.HE* 0 0 0 59 839.286 717.009 0.064 0.034 117.196 6.132 4081.750 2956.941 1.459 1.508 7.096 6.218 829 849 709 725 4.827882e+07 8.204536e+04 2.353064e+09 0.00000 1 92.CE*;92.HE* 0 0 0 60 434.268 721.665 0.147 0.108 130.247 6.100 2112.001 2976.146 1.461 1.506 7.106 6.212 424 444 713 729 2.080530e+07 8.244534e+04 1.061833e+09 0.00000 1 134.CD*;134.HD* 0 0 0 61 324.437 614.728 2.000 2.000 133.786 6.835 1577.853 2535.135 9.717 11.146 47.258 45.967 323 325 613 615 1.375522e+07 0.000000e+00 1.239990e+08 0.00000 1 24.CD*;24.HD* 0 0 0 ; loop_ _Spectral_dim.ID _Spectral_dim.Axis_code _Spectral_dim.Spectrometer_frequency _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Under_sampling_type _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Value_first_point _Spectral_dim.Absolute_peak_positions _Spectral_dim.Acquisition _Spectral_dim.Center_frequency_offset _Spectral_dim.Encoding_code _Spectral_dim.Encoded_reduced_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 . . H 1 H-aromatic . 'not observed' 12.5 ppm . . . 4.76 . . 31080 1 2 . . C 13 C-aromatic . 'not observed' 33 ppm . . . 125 . . 31080 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 31080 _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 5 _Spectral_peak_list.Experiment_name '3D C(CO)NH' _Spectral_peak_list.Experiment_class . _Spectral_peak_list.Experiment_type . _Spectral_peak_list.Number_of_spectral_dimensions 3 _Spectral_peak_list.Chemical_shift_list . _Spectral_peak_list.Assigned_chem_shift_list_ID . _Spectral_peak_list.Assigned_chem_shift_list_label . _Spectral_peak_list.Details . _Spectral_peak_list.Text_data_format text _Spectral_peak_list.Text_data ; REMARK File written by CcpNmrFormat converter. DATA X_AXIS 1H 1 809 11.062ppm 5.559ppm DATA Y_AXIS 13C 1 1024 77.730ppm 7.803ppm DATA Z_AXIS 15N 1 512 133.082ppm 101.148ppm VARS INDEX X_AXIS Y_AXIS Z_AXIS DX DY DZ X_PPM Y_PPM Z_PPM X_HZ Y_HZ Z_HZ XW YW ZW XW_HZ YW_HZ ZW_HZ X1 X3 Y1 Y3 Z1 Z3 HEIGHT DHEIGHT VOL PCHI2 TYPE ASS CLUSTID MEMCNT TROUBLE FORMAT %5d %9.3f %9.3f %9.3f %6.3f %6.3f %6.3f %8.3f %8.3f %8.3f %9.3f %9.3f %9.3f %7.3f %7.3f %7.3f %8.3f %8.3f %8.3f %4d %4d %4d %4d %4d %4d %13e %13e %13e %.5f %d %s %4d %4d %4d 1 292.534 77.888 243.814 0.181 3.265 11.318 9.077 72.474 117.908 1594.186 1071.301 1235.597 0.733 0.842 4.567 3.995 11.581 23.143 287 297 65 89 215 271 2.705807e+07 4.999426e+05 2.751694e+10 0.00000 1 153.H;152.CB;153.N 0 0 0 2 320.581 89.943 169.213 0.272 0.956 11.382 8.886 71.650 122.570 1747.027 1237.107 857.537 0.852 0.803 4.566 4.642 11.046 23.142 315 325 76 102 141 197 2.640992e+07 4.915079e+05 2.833785e+10 0.00000 1 82.H;81.CB;82.N 0 0 0 3 516.319 115.296 147.627 0.099 0.586 9.548 7.553 69.917 123.919 2813.712 1585.823 748.141 0.753 0.640 4.745 4.101 8.807 24.045 510 522 103 127 115 179 3.692216e+07 4.855142e+05 4.367783e+10 0.00000 1 80.H;79.CB;80.N 0 0 0 5 455.674 117.622 239.413 0.043 0.428 3.721 7.966 69.758 118.183 2483.224 1617.817 1213.296 0.776 0.807 4.641 4.231 11.094 23.521 449 461 101 133 205 273 9.359068e+07 4.832312e+05 1.247499e+11 0.00000 1 30.H;29.CB;30.N 0 0 0 6 455.380 121.235 110.214 0.074 0.746 5.584 7.968 69.511 126.257 2481.624 1667.518 558.543 0.732 0.916 4.650 3.987 12.603 23.566 449 461 105 137 76 144 5.523172e+07 4.882335e+05 7.281603e+10 0.00000 1 163.H;162.CB;163.N 0 0 0 7 316.029 151.182 279.210 0.171 1.064 15.795 8.917 67.464 115.696 1722.221 2079.418 1414.977 0.825 0.693 4.714 4.495 9.537 23.888 312 320 142 160 256 302 1.917508e+07 4.774273e+05 1.343624e+10 0.00000 1 144.H;143.CB;144.N 0 0 0 9 237.176 154.883 275.962 0.029 0.152 2.332 9.454 67.211 115.899 1292.506 2130.327 1398.515 0.760 0.683 4.651 4.139 9.397 23.570 231 243 140 168 241 309 1.212814e+08 4.806388e+05 1.362950e+11 0.00000 1 33.H;32.CB;33.N 0 0 0 10 483.720 157.517 250.823 0.057 0.759 5.055 7.775 67.031 117.470 2636.065 2166.547 1271.116 0.697 0.784 4.632 3.799 10.783 23.473 477 489 141 173 216 284 5.894512e+07 4.862630e+05 6.765451e+10 0.00000 1 94.H;93.CA;94.N 0 0 0 11 325.133 164.392 183.119 0.139 0.682 9.095 8.855 66.561 121.701 1771.834 2261.120 928.007 0.870 0.584 4.602 4.739 8.036 23.324 319 331 152 176 154 212 3.105864e+07 4.818643e+05 3.494912e+10 0.00000 1 127.H;126.CB;127.N 0 0 0 12 456.555 163.763 332.032 0.037 0.229 2.626 7.960 66.604 112.395 2488.025 2252.468 1682.668 0.715 0.721 4.645 3.896 9.914 23.540 450 462 149 177 298 366 1.106206e+08 4.879158e+05 1.206960e+11 0.00000 1 20.H;19.CB;20.N 0 0 0 13 315.588 167.348 278.346 0.299 1.235 15.575 8.920 66.359 115.750 1719.820 2301.767 1410.598 0.873 0.656 4.554 4.756 9.018 23.077 310 320 157 177 254 302 2.055329e+07 4.859380e+05 1.779326e+10 0.00000 1 144.H;143.CA;144.N 0 0 0 15 310.596 175.365 227.748 0.145 1.028 9.441 8.954 65.811 118.912 1692.613 2412.036 1154.178 0.774 0.766 4.751 4.217 10.534 24.075 304 316 162 188 195 259 3.498478e+07 4.901536e+05 4.078274e+10 0.00000 1 72.H;71.CB;72.N 0 0 0 21 485.042 185.093 479.617 0.095 1.918 18.182 7.766 65.146 103.172 2643.267 2545.848 2430.598 0.655 0.606 4.613 3.568 8.332 23.376 480 490 175 195 453 505 2.309315e+07 4.949530e+05 1.894346e+10 0.00000 1 148.H;147.CB;148.N 0 0 0 27 379.464 193.418 361.972 0.014 0.084 0.711 8.485 64.577 110.524 2067.913 2660.343 1834.395 0.797 0.711 4.596 4.342 9.784 23.291 373 385 179 207 327 395 4.018257e+08 4.887824e+05 4.744331e+11 0.00000 1 39.H;38.CB;39.N 0 0 0 32 345.103 197.616 341.105 0.023 0.225 1.971 8.719 64.290 111.828 1880.663 2718.093 1728.648 0.795 0.739 4.681 4.334 10.162 23.724 339 351 183 211 307 375 1.467198e+08 4.798899e+05 1.846430e+11 0.00000 1 10.H;9.CA;10.N 0 0 0 33 478.434 199.986 366.020 0.117 0.354 5.896 7.811 64.128 110.271 2607.257 2750.691 1854.912 0.821 0.677 4.641 4.472 9.318 23.522 472 484 185 213 332 400 4.873408e+07 4.855364e+05 5.702957e+10 0.00000 1 99.H;98.CB;99.N 0 0 0 34 300.904 203.922 195.360 0.070 0.434 6.534 9.020 63.859 120.936 1639.799 2804.820 990.044 0.819 0.740 4.533 4.464 10.173 22.972 294 306 189 217 163 227 4.765711e+07 4.784752e+05 5.874447e+10 0.00000 1 97.H;96.CA;97.N 0 0 0 38 399.287 205.268 249.207 0.008 0.040 0.397 8.350 63.767 117.571 2175.942 2823.332 1262.926 0.931 0.764 4.572 5.071 10.503 23.169 391 407 191 219 217 281 7.312979e+08 4.810009e+05 1.070540e+12 0.00000 1 43.H;42.CB;43.N 0 0 0 41 614.261 205.999 287.915 0.113 1.968 8.432 6.886 63.717 115.152 3347.455 2833.393 1459.092 0.779 0.720 4.605 4.246 9.898 23.335 608 620 193 217 256 318 3.465660e+07 4.917816e+05 3.909642e+10 0.00000 1 109.H;108.CB;109.N 0 0 0 45 392.386 204.668 359.715 0.003 0.028 0.270 8.397 63.808 110.665 2138.332 2815.082 1822.961 0.698 0.765 4.659 3.804 10.520 23.612 386 398 188 220 325 393 1.191960e+09 4.868998e+05 1.375997e+12 0.00000 1 44.H;43.CB;44.N 0 0 0 49 267.719 205.692 89.476 0.129 0.615 10.530 9.246 63.738 127.553 1458.950 2829.167 453.445 0.862 0.640 4.738 4.698 8.803 24.011 261 273 193 217 57 121 3.619465e+07 4.849453e+05 4.288584e+10 0.00000 1 150.H;149.CA;150.N 0 0 0 51 385.925 205.867 244.358 0.004 0.030 0.481 8.441 63.726 117.874 2103.122 2831.582 1238.354 0.784 0.720 4.645 4.272 9.908 23.540 379 391 191 219 210 278 6.798258e+08 4.781110e+05 8.273198e+11 0.00000 1 42.H;41.CB;42.N 0 0 0 55 461.400 210.022 328.192 0.039 0.150 2.015 7.927 63.442 112.635 2514.432 2888.729 1663.206 0.809 0.760 4.566 4.406 10.455 23.140 455 467 196 224 294 362 1.459681e+08 4.871152e+05 1.738730e+11 0.00000 1 19.H;18.CB;19.N 0 0 0 57 553.322 210.622 404.729 0.057 0.281 2.769 7.301 63.401 107.852 3015.366 2896.979 2051.078 0.891 0.712 4.616 4.853 9.790 23.391 547 559 196 224 370 438 1.120227e+08 4.849586e+05 1.476028e+11 0.00000 1 29.H;28.CA;29.N 0 0 0 59 275.648 214.001 202.673 0.222 0.583 10.326 9.192 63.170 120.479 1502.162 2943.461 1027.104 0.903 0.677 4.464 4.923 9.310 22.621 269 281 202 226 174 230 2.916281e+07 4.822742e+05 3.280748e+10 0.00000 1 66.H;65.CB;66.N 0 0 0 61 361.990 222.574 164.253 0.056 0.889 4.156 8.604 62.584 122.880 1972.688 3061.376 832.397 0.904 0.894 4.605 4.926 12.301 23.337 355 367 204 240 130 198 7.218182e+07 4.798376e+05 1.097129e+11 0.00000 1 53.H;52.CA;53.N 0 0 0 62 307.953 221.594 265.512 0.071 0.981 8.625 8.972 62.651 116.552 1678.209 3047.894 1345.560 0.772 0.803 4.597 4.209 11.047 23.295 301 313 205 237 234 296 4.135928e+07 4.799976e+05 5.385521e+10 0.00000 1 104.H;103.CA;104.N 0 0 0 63 500.460 223.145 197.569 0.152 0.582 10.342 7.661 62.545 120.798 2727.289 3069.224 1001.235 0.762 0.685 4.590 4.150 9.420 23.262 494 506 211 235 167 227 3.421737e+07 4.894359e+05 3.310271e+10 0.00000 1 106.H;105.CB;106.N 0 0 0 67 325.427 225.383 118.951 0.375 0.892 12.394 8.853 62.392 125.711 1773.434 3100.011 602.820 1.078 0.597 4.810 5.876 8.214 24.376 318 332 213 237 90 146 2.477399e+07 4.838336e+05 3.536840e+10 0.00000 1 159.H;158.CA;159.N 0 0 0 68 353.914 225.500 174.766 0.018 0.260 1.944 8.659 62.384 122.223 1928.676 3101.620 885.676 0.722 0.750 4.674 3.933 10.322 23.685 347 359 211 239 140 208 1.577987e+08 4.810942e+05 1.861801e+11 0.00000 1 23.H;22.CA;23.N 0 0 0 69 295.471 224.681 194.160 0.234 0.972 10.121 9.057 62.440 121.011 1610.191 3090.352 983.962 0.904 0.709 4.610 4.929 9.751 23.361 289 301 212 236 165 223 2.899748e+07 4.850802e+05 3.295426e+10 0.00000 1 71.H;70.CA;71.N 0 0 0 70 348.480 224.886 228.452 0.110 0.446 7.423 8.696 62.426 118.868 1899.068 3093.169 1157.747 0.795 0.766 4.642 4.331 10.532 23.524 342 354 209 239 194 262 5.404961e+07 4.913520e+05 6.782505e+10 0.00000 1 90.H;89.CA;90.N 0 0 0 71 455.233 230.284 111.142 0.151 1.100 14.576 7.969 62.057 126.199 2480.823 3167.420 563.246 0.743 0.678 4.797 4.051 9.321 24.312 451 459 221 239 86 136 2.116217e+07 4.799252e+05 1.431099e+10 0.00000 1 163.H;162.CA;163.N 0 0 0 72 441.724 232.025 287.243 0.022 0.101 1.467 8.061 61.938 115.194 2407.204 3191.365 1455.686 0.794 0.754 4.648 4.325 10.369 23.557 435 447 218 246 253 321 2.108380e+08 4.840738e+05 2.558704e+11 0.00000 1 38.H;37.CA;38.N 0 0 0 74 282.990 235.024 123.560 0.344 1.740 28.236 9.142 61.733 125.423 1542.172 3232.615 626.175 0.976 0.805 4.665 5.318 11.075 23.642 279 285 228 242 107 139 1.358312e+07 4.770352e+05 5.621899e+09 0.00000 1 63.H;62.CA;63.N 0 0 0 77 290.919 237.935 86.308 0.062 0.350 7.455 9.088 61.534 127.751 1585.384 3272.658 437.389 0.747 0.646 4.756 4.071 8.879 24.101 284 296 225 249 52 120 4.426770e+07 4.793738e+05 5.069520e+10 0.00000 1 151.H;150.CA;151.N 0 0 0 78 455.674 240.159 239.749 0.105 0.449 6.646 7.966 61.382 118.162 2483.224 3303.244 1214.999 0.797 0.711 4.717 4.343 9.776 23.905 449 461 228 252 205 273 4.852728e+07 4.869625e+05 5.300969e+10 0.00000 1 30.H;29.CA;30.N 0 0 0 79 500.607 242.514 198.385 0.219 1.072 11.649 7.660 61.221 120.747 2728.090 3335.641 1005.371 0.880 0.633 4.567 4.793 8.711 23.145 495 505 232 252 170 226 2.867934e+07 4.870648e+05 2.534998e+10 0.00000 1 106.H;105.CA;106.N 0 0 0 81 598.255 242.924 222.851 0.104 0.882 8.710 6.995 61.193 119.218 3260.232 3341.275 1129.364 0.767 0.881 4.658 4.181 12.117 23.608 592 604 227 257 192 252 3.369493e+07 4.825294e+05 4.192990e+10 0.00000 1 140.H;139.CA;140.N 0 0 0 82 347.159 244.007 170.141 0.177 7.118 16.509 8.705 61.119 122.512 1891.866 3356.165 862.240 0.725 0.971 4.688 3.953 13.361 23.760 343 351 233 255 148 192 1.822900e+07 4.851493e+05 1.443092e+10 0.00000 1 23.H;;23.N 0 0 0 83 330.566 247.181 68.242 0.284 1.421 14.042 8.818 60.902 128.880 1801.442 3399.830 345.833 0.848 0.868 4.775 4.619 11.935 24.201 325 335 236 258 40 96 2.369841e+07 4.886773e+05 2.437206e+10 0.00000 1 160.H;159.CA;160.N 0 0 0 84 460.960 248.249 183.391 0.058 0.394 6.450 7.930 60.829 121.684 2512.032 3414.519 929.386 0.767 0.655 4.671 4.178 9.011 23.674 454 466 236 260 149 217 5.227848e+07 4.786518e+05 5.969483e+10 0.00000 1 84.H;83.CA;84.N 0 0 0 85 516.759 248.542 147.691 0.187 1.769 17.442 7.550 60.809 123.915 2816.113 3418.544 748.465 0.725 0.683 4.632 3.950 9.401 23.474 512 520 240 256 125 169 1.844712e+07 4.881647e+05 1.110390e+10 0.00000 1 80.H;79.CA;80.N 0 0 0 88 254.797 252.170 231.860 0.282 1.146 11.337 9.334 60.561 118.655 1388.531 3468.446 1175.020 1.054 0.815 4.559 5.744 11.207 23.105 248 260 241 263 205 257 2.451535e+07 4.819254e+05 2.835618e+10 0.00000 1 136.H;135.CA;136.N 0 0 0 89 443.780 252.082 276.810 0.040 0.268 4.114 8.047 60.567 115.846 2418.407 3467.239 1402.813 0.737 0.716 4.688 4.016 9.847 23.758 437 449 238 266 242 310 7.282382e+07 4.785380e+05 8.532047e+10 0.00000 1 105.H;104.CA;105.N 0 0 0 90 373.150 253.838 237.781 0.051 0.446 5.974 8.528 60.447 118.285 2033.504 3491.386 1205.024 0.723 0.749 4.781 3.941 10.301 24.231 367 379 239 267 203 271 5.296270e+07 4.784102e+05 6.245937e+10 0.00000 1 83.H;82.CA;83.N 0 0 0 92 333.209 259.631 88.868 0.273 3.237 19.279 8.800 60.051 127.591 1815.846 3571.069 450.364 0.817 0.746 4.661 4.455 10.255 23.620 330 336 252 266 70 106 1.522507e+07 4.826162e+05 6.518691e+09 0.00000 1 114.H;113.CA;114.N 0 0 0 93 170.217 260.304 137.065 0.318 1.131 13.750 9.910 60.005 124.579 927.608 3580.325 694.619 1.029 0.677 4.739 5.609 9.310 24.016 164 176 250 270 111 163 2.163765e+07 4.855078e+05 2.283143e+10 0.00000 1 157.H;156.CA;157.N 0 0 0 95 429.977 262.440 345.810 0.037 0.698 4.407 8.141 59.859 111.534 2343.187 3609.704 1752.490 0.716 0.775 4.689 3.903 10.654 23.762 423 435 246 278 311 379 6.808705e+07 4.803936e+05 8.454107e+10 0.00000 1 98.H;97.CA;98.N 0 0 0 97 426.452 265.366 212.002 0.138 0.987 6.739 8.165 59.659 119.896 2323.981 3649.948 1074.382 0.820 0.808 4.479 4.471 11.120 22.698 420 432 250 280 181 243 3.981418e+07 4.871033e+05 5.486934e+10 0.00000 1 96.H;95.CA;96.N 0 0 0 98 485.188 267.238 190.240 0.063 0.580 5.570 7.765 59.531 121.256 2644.067 3675.704 964.094 0.791 0.801 4.559 4.309 11.022 23.103 479 491 251 283 158 222 5.183005e+07 4.780649e+05 6.484419e+10 0.00000 1 88.H;87.CA;88.N 0 0 0 99 405.454 268.292 257.880 0.038 0.384 2.849 8.308 59.459 117.029 2209.551 3690.192 1306.878 0.683 0.849 4.595 3.722 11.683 23.284 400 410 252 284 223 291 1.021053e+08 4.892388e+05 1.183652e+11 0.00000 1 35.H;34.CA;35.N 0 0 0 101 478.287 271.130 365.700 0.318 1.002 18.819 7.812 59.265 110.291 2606.457 3729.229 1853.290 0.794 0.594 4.278 4.329 8.176 21.681 475 481 266 276 350 380 1.448866e+07 4.850257e+05 4.028448e+09 0.00000 1 99.H;98.CA;99.N 0 0 0 104 439.815 272.768 206.738 0.055 0.461 5.339 8.074 59.153 120.225 2396.801 3751.766 1047.702 0.768 0.756 4.655 4.183 10.403 23.593 433 445 258 286 172 240 5.735308e+07 4.776581e+05 7.050884e+10 0.00000 1 95.H;94.CA;95.N 0 0 0 105 355.676 274.977 177.742 0.065 0.483 6.670 8.647 59.002 122.037 1938.278 3782.150 900.760 0.674 0.802 4.792 3.672 11.036 24.285 349 361 260 288 143 211 5.032659e+07 4.882769e+05 6.073622e+10 0.00000 1 85.H;84.CA;85.N 0 0 0 107 543.043 275.826 301.725 0.022 0.200 2.909 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320.392 307.028 2.000 2.000 2.000 8.596 55.898 113.957 1978.563 4406.794 1555.953 4.865 10.168 23.914 26.514 139.849 121.190 362 364 319 321 306 308 1.028360e+07 0.000000e+00 2.434752e+08 0.00000 1 126.H;125.CA;126.N 0 0 0 703 613.727 248.435 287.579 2.000 2.000 2.000 6.889 60.816 115.173 3344.548 3417.079 1457.388 5.956 9.433 26.347 32.458 129.743 133.520 612 614 247 249 286 288 8.794700e+06 0.000000e+00 2.174837e+08 0.00000 1 109.H;;109.N 0 0 0 705 583.077 298.393 227.060 2.000 2.000 2.000 7.098 57.402 118.955 3177.519 4104.218 1150.690 5.303 11.455 25.301 28.900 157.556 128.218 582 584 297 299 226 228 1.238331e+07 0.000000e+00 2.802498e+08 0.00000 1 137.H;136.CA;137.N 0 0 0 707 253.744 686.753 234.187 2.000 2.000 2.000 9.341 30.855 118.509 1382.797 9445.874 1186.812 5.906 11.273 26.279 32.188 155.052 133.177 252 254 685 687 233 235 1.257233e+07 0.000000e+00 3.170065e+08 0.00000 1 136.H;135.CB;136.N 0 0 0 709 254.955 587.415 229.271 2.000 2.000 2.000 9.332 37.646 118.816 1389.395 8079.536 1161.899 7.909 11.043 24.589 43.103 151.894 124.610 253 255 586 588 228 230 9.424883e+06 0.000000e+00 2.355096e+08 0.00000 1 136.H;135.CG;136.N 0 0 0 711 336.442 748.197 170.671 2.000 2.000 2.000 8.777 26.655 122.479 1833.465 10290.998 864.923 3.516 13.138 28.125 19.163 180.706 142.533 335 337 747 749 169 171 1.042745e+07 0.000000e+00 2.396241e+08 0.00000 1 107.H;106.CD*;107.N 0 0 0 712 413.064 857.170 295.556 2.000 2.000 2.000 8.256 19.207 114.674 2251.018 11789.857 1497.815 6.817 9.023 34.524 37.149 124.102 174.961 412 414 856 858 294 296 8.312336e+06 0.000000e+00 1.946172e+08 0.00000 1 139.H;;139.N 0 0 0 714 412.818 209.643 290.115 2.000 2.000 2.000 8.257 63.468 115.014 2249.678 2883.511 1470.241 5.602 8.402 22.884 30.530 115.563 115.972 411 413 208 210 289 291 7.931630e+06 0.000000e+00 1.930767e+08 0.00000 1 139.H;138.CA;139.N 0 0 0 715 483.978 688.957 248.731 2.000 2.000 2.000 7.773 30.705 117.600 2637.469 9476.191 1260.515 9.603 12.847 25.230 52.333 176.709 127.861 482 484 687 689 247 249 6.560401e+06 0.000000e+00 1.601581e+08 0.00000 1 94.H;93.CG1;94.N 0 0 0 717 483.863 578.488 250.748 2.000 2.000 2.000 7.774 38.256 117.474 2636.847 7956.760 1270.736 6.424 10.532 25.415 35.009 144.856 128.799 482 484 577 579 249 251 1.325896e+07 0.000000e+00 3.135780e+08 0.00000 1 94.H;93.CB;94.N 0 0 0 718 336.254 400.225 253.401 2.000 2.000 2.000 8.779 50.441 117.308 1832.440 5504.860 1284.185 6.756 14.178 24.924 36.817 195.007 126.311 335 337 399 401 252 254 1.303775e+07 0.000000e+00 3.222769e+08 0.00000 1 125.H;124.CA;125.N 0 0 0 719 442.074 473.898 97.993 2.000 2.000 2.000 8.058 45.405 127.020 2409.114 6518.184 496.608 13.955 12.658 26.953 76.048 174.103 136.593 441 443 472 474 96 98 1.301057e+07 0.000000e+00 3.108657e+08 0.00000 1 61.H;60.CB;61.N 0 0 0 721 170.292 565.103 138.856 2.000 2.000 2.000 9.909 39.171 124.467 928.020 7772.649 703.695 6.866 11.604 22.180 37.416 159.604 112.401 169 171 564 566 137 139 9.092865e+06 0.000000e+00 2.268554e+08 0.00000 1 157.H;156.CB;157.N 0 0 0 724 300.817 569.198 195.100 2.000 2.000 2.000 9.020 38.891 120.952 1639.325 7828.978 988.726 4.875 13.244 25.264 26.565 182.158 128.033 299 301 568 570 194 196 1.317353e+07 0.000000e+00 3.246217e+08 0.00000 1 97.H;96.CB;97.N 0 0 0 725 301.151 705.581 194.192 2.000 2.000 2.000 9.018 29.568 121.009 1641.141 9704.851 984.124 5.310 11.245 24.840 28.936 154.664 125.886 300 302 704 706 193 195 7.257504e+06 0.000000e+00 1.818376e+08 0.00000 1 97.H;96.CG1;97.N 0 0 0 726 300.686 873.047 196.268 2.000 2.000 2.000 9.021 18.121 120.879 1638.611 12008.237 994.643 4.566 10.843 24.322 24.881 149.137 123.261 299 301 872 874 195 197 1.606880e+07 0.000000e+00 3.751699e+08 0.00000 1 97.H;96.CG2;97.N 0 0 0 727 198.988 170.962 205.796 2.000 2.000 2.000 9.714 66.112 120.283 1084.396 2351.486 1042.929 5.283 10.643 27.756 28.790 146.393 140.659 197 199 169 171 204 206 1.476418e+07 0.000000e+00 3.513586e+08 0.00000 1 59.H;58.CB;59.N 0 0 0 730 348.398 740.036 227.052 2.000 2.000 2.000 8.696 27.213 118.955 1898.619 10178.746 1150.653 4.105 11.751 23.152 22.369 161.625 117.331 347 349 739 741 226 228 9.182821e+06 0.000000e+00 2.174598e+08 0.00000 1 90.H;89.CG1;90.N 0 0 0 731 424.844 896.553 265.527 2.000 2.000 2.000 8.175 16.515 116.551 2315.218 12331.556 1345.633 4.491 10.459 25.918 24.475 143.856 131.346 423 425 895 897 264 266 1.108197e+07 0.000000e+00 2.643063e+08 0.00000 1 79.H;78.CG2;79.N 0 0 0 732 425.372 247.811 268.897 2.000 2.000 2.000 8.172 60.859 116.340 2318.094 3408.495 1362.711 8.799 12.018 27.790 47.949 165.298 140.836 424 426 246 248 267 269 1.246560e+07 0.000000e+00 3.187918e+08 0.00000 1 79.H;78.CA;79.N 0 0 0 733 436.066 361.813 90.413 2.000 2.000 2.000 8.099 53.067 127.494 2376.372 4976.526 458.195 7.288 11.286 23.476 39.718 155.237 118.971 435 437 360 362 89 91 6.766665e+06 0.000000e+00 1.667061e+08 0.00000 1 161.H;160.CA;161.N 0 0 0 735 435.224 470.218 92.068 2.000 2.000 2.000 8.105 45.657 127.391 2371.783 6467.564 466.579 8.433 11.528 28.422 45.954 158.563 144.037 434 436 469 471 91 93 1.755088e+07 0.000000e+00 4.324341e+08 0.00000 1 161.H;160.CB;161.N 0 0 0 737 324.957 854.707 120.471 2.000 2.000 2.000 8.856 19.375 125.616 1770.876 11755.981 610.519 6.437 9.622 24.233 35.079 132.345 122.810 323 325 853 855 119 121 1.141007e+07 0.000000e+00 2.870639e+08 0.00000 1 159.H;158.CG2;159.N 0 0 0 739 325.363 746.440 118.036 2.000 2.000 2.000 8.853 26.776 125.768 1773.086 10266.830 598.183 7.121 9.448 22.038 38.804 129.945 111.684 324 326 745 747 117 119 7.578888e+06 0.000000e+00 1.830440e+08 0.00000 1 159.H;158.CG1;159.N 0 0 0 741 425.105 496.931 407.996 2.000 2.000 2.000 8.174 43.831 107.647 2316.640 6834.987 2067.635 3.997 10.637 25.670 21.785 146.305 130.089 424 426 495 497 406 408 1.323084e+07 0.000000e+00 3.088805e+08 0.00000 1 123.H;122.CB;123.N 0 0 0 742 355.805 588.102 177.235 2.000 2.000 2.000 8.646 37.599 122.068 1938.985 8088.987 898.187 4.378 10.145 24.435 23.857 139.536 123.830 354 356 587 589 176 178 1.966487e+07 0.000000e+00 4.743296e+08 0.00000 1 85.H;84.CG;85.N 0 0 0 743 323.826 754.157 176.647 2.000 2.000 2.000 8.863 26.248 122.105 1764.712 10372.976 895.207 3.977 10.612 24.954 21.672 145.961 126.463 322 324 753 755 175 177 8.634806e+06 0.000000e+00 1.984558e+08 0.00000 1 142.H;141.CD2;142.N 0 0 0 745 429.673 707.876 347.446 2.000 2.000 2.000 8.143 29.412 111.431 2341.532 9736.407 1760.781 3.716 10.004 29.630 20.249 137.597 150.157 428 430 706 708 346 348 9.318577e+06 0.000000e+00 2.153129e+08 0.00000 1 98.H;97.CD;98.N 0 0 0 746 291.716 311.763 194.265 2.000 2.000 2.000 9.082 56.488 121.004 1589.725 4288.114 984.495 7.106 13.244 24.733 38.727 182.168 125.343 290 292 310 312 193 195 1.570476e+07 0.000000e+00 3.856777e+08 0.00000 1 162.H;161.CA;162.N 0 0 0 747 411.675 473.627 181.264 2.000 2.000 2.000 8.265 45.424 121.817 2243.453 6514.454 918.610 4.866 12.999 38.895 26.517 178.790 197.113 410 412 472 474 180 182 2.806553e+08 0.000000e+00 6.952007e+09 0.00000 1 100.H;99.CA;100.N 0 0 0 748 167.862 746.223 135.408 2.000 2.000 2.000 9.926 26.790 124.682 914.773 10263.853 686.220 3.385 16.346 29.052 18.445 224.827 147.230 166 168 745 747 134 136 6.458412e+06 0.000000e+00 1.426676e+08 0.00000 1 157.H;156.CG1;157.N 0 0 0 749 484.307 270.333 476.856 2.000 2.000 2.000 7.771 59.320 103.344 2639.263 3718.262 2416.607 4.624 14.086 23.230 25.198 193.751 117.726 483 485 269 271 475 477 5.376205e+06 0.000000e+00 1.369470e+08 0.00000 1 148.H;147.CA;148.N 0 0 0 751 323.786 338.427 176.478 2.000 2.000 2.000 8.864 54.665 122.116 1764.493 4654.862 894.353 5.229 11.304 30.930 28.497 155.475 156.746 322 324 337 339 175 177 7.507817e+07 0.000000e+00 1.874895e+09 0.00000 1 142.H;141.CA;142.N 0 0 0 752 404.460 499.530 472.016 2.000 2.000 2.000 8.314 43.653 103.647 2204.131 6870.736 2392.078 5.048 7.868 22.811 27.512 108.215 115.603 403 405 498 500 471 473 8.067038e+06 0.000000e+00 1.970591e+08 0.00000 1 120.H;119.CD;120.N 0 0 0 754 302.807 729.074 312.703 2.000 2.000 2.000 9.007 27.963 113.603 1650.165 10027.981 1584.714 5.049 12.186 27.270 27.516 167.617 138.198 301 303 728 730 311 313 7.833340e+06 0.000000e+00 1.794006e+08 0.00000 1 81.H;80.CG;81.N 0 0 0 756 473.495 711.656 112.889 2.000 2.000 2.000 7.844 29.153 126.089 2580.343 9788.399 572.097 4.213 9.895 32.546 22.957 136.103 164.935 472 474 710 712 111 113 6.576618e+06 0.000000e+00 1.627201e+08 0.00000 1 78.H;77.CD;78.N 0 0 0 757 353.711 503.751 324.907 2.000 2.000 2.000 8.660 43.364 112.840 1927.574 6928.798 1646.558 4.470 9.246 24.397 24.362 127.167 123.637 352 354 502 504 323 325 1.068091e+07 0.000000e+00 2.526920e+08 0.00000 1 18.H;17.CD;18.N 0 0 0 758 347.706 523.029 113.814 2.000 2.000 2.000 8.701 42.047 126.032 1894.848 7193.956 576.784 17.627 9.198 26.975 96.060 126.511 136.703 346 348 522 524 112 114 9.978074e+06 0.000000e+00 2.461258e+08 0.00000 1 14.H;13.CE;14.N 0 0 0 762 229.623 739.786 82.966 2.000 2.000 2.000 9.505 27.230 127.959 1251.345 10175.320 420.453 6.677 8.066 25.215 36.389 110.944 127.784 228 230 738 740 81 83 5.225290e+06 0.000000e+00 1.337686e+08 0.00000 1 62.H;61.CD2;62.N 0 0 0 763 344.139 399.095 343.475 2.000 2.000 2.000 8.725 50.518 111.680 1875.408 5489.316 1740.657 2.993 9.079 25.807 16.312 124.873 130.786 343 345 398 400 342 344 7.570737e+06 0.000000e+00 1.631605e+08 0.00000 1 10.H;9.CD;10.N 0 0 0 765 371.811 520.442 221.700 2.000 2.000 2.000 8.537 42.223 119.290 2026.207 7158.371 1123.527 4.392 9.452 25.129 23.937 130.005 127.350 370 372 519 521 220 222 2.265424e+07 0.000000e+00 5.296420e+08 0.00000 1 47.H;46.CE;47.N 0 0 0 767 422.032 874.574 193.806 2.000 2.000 2.000 8.195 18.017 121.033 2299.892 12029.245 982.169 5.408 13.529 23.628 29.470 186.082 119.740 421 423 873 875 192 194 1.576734e+07 0.000000e+00 3.867560e+08 0.00000 1 56.H;;56.N 0 0 0 768 422.134 830.076 193.214 2.000 2.000 2.000 8.194 21.059 121.070 2300.450 11417.202 979.168 5.844 9.722 25.922 31.845 133.726 131.367 421 423 829 831 192 194 2.061680e+07 0.000000e+00 5.114738e+08 0.00000 1 56.H;;56.N 0 0 0 769 291.388 834.600 86.371 2.000 2.000 2.000 9.084 20.749 127.747 1587.939 11479.418 437.712 5.684 11.604 20.704 30.975 159.604 104.923 290 292 833 835 85 87 2.349962e+07 0.000000e+00 5.478669e+08 0.00000 1 151.H;150.CG2;151.N 0 0 0 770 441.957 749.885 99.090 2.000 2.000 2.000 8.059 26.540 126.952 2408.472 10314.225 502.165 6.531 8.783 20.940 35.588 120.811 106.118 440 442 748 750 98 100 5.160215e+06 0.000000e+00 1.141385e+08 0.00000 1 61.H;;61.N 0 0 0 771 291.498 508.649 194.145 2.000 2.000 2.000 9.084 43.030 121.012 1588.538 6996.169 983.888 4.934 11.822 41.818 26.889 162.602 211.925 290 292 507 509 193 195 7.643278e+06 0.000000e+00 2.005027e+08 0.00000 1 162.H;161.CD;162.N 0 0 0 774 130.979 502.858 330.072 2.000 2.000 2.000 10.177 43.425 112.517 713.778 6916.514 1672.736 3.665 9.101 27.677 19.972 125.184 140.260 129 131 501 503 329 331 5.579548e+06 0.000000e+00 1.293697e+08 0.00000 1 128.H;127.CD;128.N 0 0 0 775 379.765 505.667 257.547 2.000 2.000 2.000 8.482 43.233 117.049 2069.555 6955.142 1305.191 5.082 10.175 26.438 27.696 139.951 133.984 378 380 504 506 256 258 1.250133e+07 0.000000e+00 3.054786e+08 0.00000 1 143.H;142.CD;143.N 0 0 0 776 290.714 701.984 194.153 2.000 2.000 2.000 9.089 29.814 121.011 1584.263 9655.368 983.928 5.236 11.271 32.474 28.531 155.031 164.573 289 291 700 702 193 195 1.512762e+07 0.000000e+00 3.738418e+08 0.00000 1 162.H;161.CG;162.N 0 0 0 780 330.446 731.363 68.385 2.000 2.000 2.000 8.818 27.806 128.871 1800.787 10059.459 346.563 8.145 6.210 30.793 44.388 85.417 156.052 329 331 730 732 67 69 4.902117e+06 0.000000e+00 1.144647e+08 0.00000 1 160.H;159.CG1;160.N 0 0 0 781 424.833 751.000 405.910 2.000 2.000 2.000 8.176 26.464 107.778 2315.156 10329.560 2057.068 3.951 9.310 22.536 21.533 128.053 114.208 423 425 750 752 404 406 6.024330e+06 0.000000e+00 1.394195e+08 0.00000 1 123.H;122.CD1;123.N 0 0 0 782 427.531 760.387 208.347 2.000 2.000 2.000 8.157 25.822 120.124 2329.857 10458.668 1055.857 5.854 11.872 28.053 31.901 163.293 142.167 426 428 759 761 207 209 1.509232e+07 0.000000e+00 3.595583e+08 0.00000 1 96.H;95.CG;96.N 0 0 0 783 561.038 734.978 257.542 2.000 2.000 2.000 7.248 27.559 117.050 3057.415 10109.187 1305.168 3.396 12.173 27.238 18.508 167.429 138.035 560 562 733 735 256 258 4.684486e+06 0.000000e+00 1.050892e+08 0.00000 1 134.H;133.CG;134.N 0 0 0 784 362.133 399.045 164.928 2.000 2.000 2.000 8.603 50.522 122.837 1973.467 5488.631 835.821 4.388 7.447 60.501 23.912 102.423 306.605 361 363 398 400 163 165 5.284453e+06 0.000000e+00 1.167754e+08 0.00000 1 53.H;;53.N 0 0 0 787 445.321 767.650 206.526 2.000 2.000 2.000 8.036 25.326 120.238 2426.808 10558.565 1046.631 3.225 15.871 27.091 17.573 218.301 137.294 444 446 766 768 205 207 6.239686e+06 0.000000e+00 1.439535e+08 0.00000 1 89.H;88.CD1;89.N 0 0 0 789 497.204 801.979 225.197 2.000 2.000 2.000 7.683 22.979 119.071 2709.547 11030.745 1141.251 4.008 12.288 26.887 21.844 169.015 136.258 496 498 800 802 224 226 5.859973e+06 0.000000e+00 1.402673e+08 0.00000 1 87.H;;87.N 0 0 0 790 496.910 761.384 218.515 2.000 2.000 2.000 7.685 25.754 119.489 2707.945 10472.380 1107.386 3.102 10.331 28.534 16.903 142.097 144.604 495 497 760 762 217 219 8.262502e+06 0.000000e+00 1.783165e+08 0.00000 1 87.H;86.CD1;87.N 0 0 0 791 497.263 743.497 224.295 2.000 2.000 2.000 7.682 26.977 119.127 2709.869 10226.355 1136.680 6.886 9.116 27.881 37.526 125.387 141.297 496 498 742 744 223 225 4.759170e+06 0.000000e+00 1.085950e+08 0.00000 1 87.H;86.CG;87.N 0 0 0 793 325.884 745.319 118.903 2.000 2.000 2.000 8.849 26.852 125.714 1775.927 10251.420 602.576 6.670 8.232 24.282 36.351 113.226 123.056 324 326 744 746 117 119 7.816622e+06 0.000000e+00 1.982106e+08 0.00000 1 159.H;;159.N 0 0 0 794 330.155 874.410 68.385 2.000 2.000 2.000 8.820 18.028 128.871 1799.204 12026.992 346.563 6.445 10.145 28.268 35.124 139.537 143.254 329 331 873 875 67 69 1.287555e+07 0.000000e+00 3.194876e+08 0.00000 1 160.H;159.CG2;160.N 0 0 0 795 329.897 524.984 68.385 2.000 2.000 2.000 8.822 41.913 128.871 1797.798 7220.834 346.563 3.636 12.900 27.167 19.812 177.429 137.678 328 330 523 525 67 69 1.381155e+07 0.000000e+00 3.249201e+08 0.00000 1 160.H;159.CB;160.N 0 0 0 797 612.174 789.919 235.928 2.000 2.000 2.000 6.900 23.804 118.400 3336.082 10864.859 1195.633 3.175 13.220 26.726 17.304 181.830 135.443 611 613 788 790 234 236 6.776686e+06 0.000000e+00 1.350178e+08 0.00000 1 75.H;;75.N 0 0 0 799 418.429 598.628 162.857 2.000 2.000 2.000 8.219 36.879 122.967 2280.259 8233.768 825.325 10.458 15.313 28.610 56.993 210.624 144.988 417 419 597 599 161 163 5.012718e+07 0.000000e+00 1.341627e+09 0.00000 1 49.H;145.CG;146.N 0 0 0 800 229.766 846.150 78.668 2.000 2.000 2.000 9.504 19.960 128.228 1252.126 11638.282 398.675 4.000 9.601 25.382 21.801 132.055 128.629 228 230 845 847 77 79 3.959413e+06 0.000000e+00 9.067818e+07 0.00000 1 62.H;61.CD1;62.N 0 0 0 802 282.815 808.506 132.512 2.000 2.000 2.000 9.143 22.533 124.863 1541.221 11120.519 671.542 7.832 22.447 28.877 42.681 308.746 146.341 281 283 807 809 131 133 8.938325e+06 0.000000e+00 2.228306e+08 0.00000 1 63.H;62.CG1;63.N 0 0 0 812 436.144 759.997 92.293 2.000 2.000 2.000 8.099 25.849 127.377 2376.797 10453.307 467.720 4.722 17.863 23.998 25.735 245.690 121.617 435 437 758 760 91 93 5.733300e+06 0.000000e+00 1.466970e+08 0.00000 1 161.H;160.CD2;161.N 0 0 0 813 336.267 748.778 169.342 2.000 2.000 2.000 8.779 26.616 122.562 1832.511 10298.996 858.188 3.799 13.353 27.643 20.703 183.659 140.087 335 337 747 749 168 170 1.019224e+07 0.000000e+00 2.421760e+08 0.00000 1 107.H;106.CD*;107.N 0 0 0 818 371.705 777.199 238.294 2.000 2.000 2.000 8.537 24.673 118.253 2025.631 10689.904 1207.622 4.817 11.081 37.804 26.250 152.415 191.584 370 372 776 778 237 239 8.281399e+07 0.000000e+00 2.031552e+09 0.00000 1 83.H;82.CG;83.N 0 0 0 820 371.876 525.843 238.294 2.000 2.000 2.000 8.536 41.854 118.253 2026.566 7232.655 1207.622 3.629 16.905 36.519 19.779 232.523 185.070 370 372 524 526 237 239 7.342992e+06 0.000000e+00 1.720089e+08 0.00000 1 83.H;82.CE;83.N 0 0 0 821 322.946 813.657 176.687 2.000 2.000 2.000 8.869 22.181 122.103 1759.918 11191.371 895.410 11.249 9.901 25.474 61.301 136.189 129.097 321 323 812 814 175 177 5.441492e+06 0.000000e+00 1.605222e+08 0.00000 1 142.H;141.CD1;142.N 0 0 0 ; loop_ _Spectral_dim.ID _Spectral_dim.Axis_code _Spectral_dim.Spectrometer_frequency _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Under_sampling_type _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Value_first_point _Spectral_dim.Absolute_peak_positions _Spectral_dim.Acquisition _Spectral_dim.Center_frequency_offset _Spectral_dim.Encoding_code _Spectral_dim.Encoded_reduced_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 . . H 1 HN . 'not observed' 14 ppm . . . 4.76 . . 31080 2 2 . . C 13 C . 'not observed' 70 ppm . . . 40 . . 31080 2 3 . . N 15 N . 'not observed' 32 ppm . . . 117 . . 31080 2 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 31080 _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 CBCA(CO)NH' _Spectral_peak_list.Experiment_class . _Spectral_peak_list.Experiment_type . _Spectral_peak_list.Number_of_spectral_dimensions 3 _Spectral_peak_list.Chemical_shift_list . _Spectral_peak_list.Assigned_chem_shift_list_ID . _Spectral_peak_list.Assigned_chem_shift_list_label . _Spectral_peak_list.Details . _Spectral_peak_list.Text_data_format text _Spectral_peak_list.Text_data ; REMARK File written by CcpNmrFormat converter. DATA X_AXIS 1H 1 802 11.066ppm 5.562ppm DATA Y_AXIS 13C 1 512 80.776ppm 10.867ppm DATA Z_AXIS 15N 1 512 135.066ppm 101.133ppm VARS INDEX X_AXIS Y_AXIS Z_AXIS DX DY DZ X_PPM Y_PPM Z_PPM X_HZ Y_HZ Z_HZ XW YW ZW XW_HZ YW_HZ ZW_HZ X1 X3 Y1 Y3 Z1 Z3 HEIGHT DHEIGHT VOL PCHI2 TYPE ASS CLUSTID MEMCNT TROUBLE FORMAT %5d %9.3f %9.3f %9.3f %6.3f %6.3f %6.3f %8.3f %8.3f %8.3f %9.3f %9.3f %9.3f %7.3f %7.3f %7.3f %8.3f %8.3f %8.3f %4d %4d %4d %4d %4d %4d %13e %13e %13e %.5f %d %s %4d %4d %4d 7 289.759 61.221 259.665 0.147 0.111 0.498 9.082 72.537 117.889 1194.965 1263.980 1048.713 1.470 0.255 2.331 6.062 5.261 9.413 281 297 55 67 246 272 1.261200e+07 7.872272e+04 3.842899e+09 0.00000 1 153.H;152.CB;153.N 0 0 0 9 317.554 67.273 188.600 0.152 0.114 0.498 8.891 71.709 122.608 1309.594 1388.937 761.704 1.331 0.249 2.286 5.489 5.132 9.232 309 325 61 73 175 201 1.296268e+07 7.978877e+04 3.822778e+09 0.00000 1 82.H;81.CB;82.N 0 0 0 16 511.833 80.263 167.638 0.058 0.067 0.290 7.556 69.932 124.000 2110.798 1657.111 677.042 1.305 0.256 2.360 5.383 5.284 9.533 503 519 73 87 153 181 2.273267e+07 7.894891e+04 7.337357e+09 0.00000 1 80.H;79.CB;80.N 0 0 0 17 452.312 80.416 254.936 0.032 0.045 0.128 7.965 69.911 118.203 1865.336 1660.280 1029.616 1.306 0.261 2.371 5.384 5.395 9.577 444 460 72 88 240 268 4.525098e+07 7.941568e+04 1.462952e+10 0.00000 1 30.H;29.CB;30.N 0 0 0 21 451.439 83.318 132.971 0.092 0.070 0.205 7.971 69.514 126.302 1861.735 1720.193 537.035 1.385 0.268 2.288 5.711 5.529 9.241 443 459 75 91 118 146 2.645455e+07 7.986398e+04 8.747434e+09 0.00000 1 163.H;162.CB;163.N 0 0 0 24 355.974 86.585 244.831 0.232 0.320 0.867 8.627 69.067 118.874 1468.034 1787.652 988.805 1.537 0.264 2.305 6.339 5.455 9.308 345 365 81 91 234 254 6.452648e+06 7.905291e+04 2.149165e+09 0.00000 1 73.H;72.CB;73.N 0 0 0 33 312.752 97.374 291.425 0.072 0.072 0.253 8.924 67.591 115.780 1289.789 2010.401 1176.983 1.524 0.257 2.294 6.285 5.314 9.266 304 320 90 104 277 305 2.585781e+07 7.930828e+04 9.102843e+09 0.00000 1 144.H;143.CB;144.N 0 0 0 38 235.041 99.618 288.849 0.011 0.023 0.064 9.458 67.284 115.951 969.307 2056.731 1166.582 1.238 0.266 2.309 5.104 5.482 9.324 227 243 91 107 274 302 8.710450e+07 7.893659e+04 2.708667e+10 0.00000 1 33.H;32.CB;33.N 0 0 0 39 479.672 100.817 265.432 0.058 0.051 0.270 7.777 67.120 117.506 1978.164 2081.481 1072.007 1.252 0.254 2.360 5.162 5.242 9.533 471 487 92 108 251 279 2.594436e+07 7.938629e+04 8.264331e+09 0.00000 1 94.H;93.CA;94.N 0 0 0 41 321.629 104.318 201.687 0.064 0.059 0.217 8.863 66.641 121.739 1326.398 2153.769 814.556 1.358 0.253 2.301 5.599 5.214 9.294 313 329 97 111 187 215 2.800429e+07 7.948691e+04 8.873238e+09 0.00000 1 127.H;126.CB;127.N 0 0 0 43 452.749 103.770 341.813 0.017 0.019 0.070 7.962 66.716 112.434 1867.136 2142.451 1380.486 1.227 0.262 2.303 5.061 5.408 9.300 444 460 95 111 327 355 7.991597e+07 7.906712e+04 2.426586e+10 0.00000 1 20.H;19.CB;20.N 0 0 0 48 197.204 107.476 224.004 0.119 0.123 0.297 9.718 66.209 120.257 813.267 2218.964 904.691 1.556 0.261 2.286 6.418 5.382 9.232 187 207 100 114 210 238 1.802644e+07 7.948651e+04 6.739477e+09 0.00000 1 59.H;58.CB;59.N 0 0 0 49 312.461 106.701 291.711 0.356 0.133 0.800 8.926 66.315 115.761 1288.589 2202.967 1178.138 1.513 0.212 2.418 6.238 4.372 9.764 304 320 101 111 280 302 8.477196e+06 8.024240e+04 2.286990e+09 0.00000 1 144.H;143.CA;144.N 0 0 0 50 556.364 108.675 272.631 0.386 0.201 0.752 7.250 66.045 117.028 2294.445 2243.714 1101.079 1.829 0.251 2.266 7.545 5.191 9.150 546 566 103 113 261 283 8.125980e+06 7.919283e+04 2.955037e+09 0.00000 1 134.H;133.CA;134.N 0 0 0 52 164.751 109.537 152.067 0.120 0.160 0.446 9.941 65.927 125.034 679.433 2261.522 614.154 1.431 0.253 2.354 5.900 5.225 9.507 156 172 102 116 138 166 1.284517e+07 7.954109e+04 4.329807e+09 0.00000 1 112.H;111.CB;112.N 0 0 0 53 307.659 110.107 243.084 0.046 0.032 0.142 8.959 65.849 118.990 1268.783 2273.293 981.750 1.282 0.255 2.292 5.285 5.270 9.257 299 315 102 118 229 257 3.791703e+07 7.916439e+04 1.177564e+10 0.00000 1 72.H;71.CB;72.N 0 0 0 62 480.836 114.405 480.463 0.089 0.127 0.431 7.769 65.261 103.227 1982.966 2362.030 1940.456 1.424 0.260 2.300 5.874 5.375 9.288 472 488 107 121 467 493 1.570620e+07 7.937745e+04 5.191715e+09 0.00000 1 148.H;147.CB;148.N 0 0 0 68 375.765 118.893 369.808 0.005 0.005 0.024 8.491 64.647 110.575 1549.655 2454.692 1493.551 1.268 0.264 2.307 5.229 5.448 9.318 367 383 110 126 355 383 2.317661e+08 7.837095e+04 7.364480e+10 0.00000 1 39.H;38.CB;39.N 0 0 0 70 341.857 120.735 350.186 0.018 0.023 0.081 8.724 64.395 111.878 1409.819 2492.722 1414.302 1.324 0.262 2.320 5.462 5.405 9.368 333 349 112 128 336 364 6.959645e+07 7.862842e+04 2.276545e+10 0.00000 1 10.H;9.CA;10.N 0 0 0 72 474.433 122.336 373.091 0.039 0.039 0.125 7.813 64.176 110.357 1956.559 2525.772 1506.809 1.284 0.257 2.328 5.293 5.305 9.403 466 482 114 130 359 387 4.528089e+07 7.963272e+04 1.404158e+10 0.00000 1 99.H;98.CB;99.N 0 0 0 74 423.207 124.025 188.013 0.088 0.064 0.424 8.165 63.945 122.647 1745.305 2560.633 759.332 1.279 0.231 2.469 5.274 4.771 9.973 415 431 118 130 174 202 1.453376e+07 7.963350e+04 4.358965e+09 0.00000 1 68.H;67.CB;68.N 0 0 0 75 297.908 123.608 212.785 0.037 0.071 0.211 9.026 64.002 121.002 1228.573 2552.031 859.381 1.227 0.261 2.316 5.059 5.391 9.355 289 305 116 130 198 226 2.729748e+07 7.910005e+04 8.302123e+09 0.00000 1 97.H;96.CA;97.N 0 0 0 78 395.411 124.368 263.746 0.006 0.005 0.015 8.356 63.898 117.618 1630.676 2567.726 1065.195 1.403 0.267 2.280 5.786 5.504 9.210 387 403 116 132 249 277 3.848852e+08 7.982919e+04 1.314302e+11 0.00000 1 43.H;42.CB;43.N 0 0 0 83 388.572 124.025 367.549 0.003 0.002 0.012 8.403 63.945 110.725 1602.469 2560.633 1484.428 1.198 0.270 2.308 4.941 5.575 9.321 380 396 116 132 353 381 5.912241e+08 7.957252e+04 1.833773e+11 0.00000 1 44.H;43.CB;44.N 0 0 0 86 265.310 125.129 113.831 0.130 0.067 0.291 9.250 63.794 127.573 1094.139 2583.421 459.732 1.600 0.258 2.287 6.597 5.327 9.235 255 275 118 132 99 127 1.863824e+07 7.844045e+04 6.951618e+09 0.00000 1 150.H;149.CA;150.N 0 0 0 87 382.168 124.653 259.123 0.003 0.006 0.016 8.447 63.859 117.925 1576.062 2573.612 1046.524 1.276 0.269 2.296 5.264 5.553 9.273 374 390 116 132 245 273 3.293241e+08 7.877649e+04 1.066273e+11 0.00000 1 42.H;41.CB;42.N 0 0 0 89 609.045 125.180 299.828 0.043 0.052 0.211 6.888 63.787 115.222 2511.700 2584.478 1210.920 1.353 0.260 2.312 5.578 5.374 9.339 601 617 117 133 285 313 2.622915e+07 7.832415e+04 8.990364e+09 0.00000 1 109.H;108.CB;109.N 0 0 0 91 409.382 127.212 301.710 0.380 0.215 0.877 8.260 63.509 115.097 1688.290 2626.432 1218.523 1.576 0.267 2.351 6.500 5.505 9.494 399 419 122 132 291 311 7.064082e+06 7.891395e+04 2.266394e+09 0.00000 1 139.H;138.CA;139.N 0 0 0 92 457.697 126.722 337.852 0.016 0.017 0.058 7.928 63.576 112.697 1887.541 2616.321 1364.491 1.343 0.258 2.293 5.537 5.324 9.262 449 465 118 134 323 351 9.460014e+07 7.887198e+04 3.037935e+10 0.00000 1 19.H;18.CB;19.N 0 0 0 94 273.169 128.440 219.682 0.054 0.063 0.202 9.196 63.341 120.544 1126.547 2651.785 887.236 1.458 0.250 2.304 6.011 5.154 9.305 265 281 121 135 205 233 3.058979e+07 7.948016e+04 1.023289e+10 0.00000 1 66.H;65.CB;66.N 0 0 0 95 490.586 127.979 370.410 0.093 0.070 0.415 7.702 63.404 110.535 2023.176 2642.278 1495.983 1.199 0.255 2.341 4.946 5.270 9.454 482 498 120 134 356 384 1.629192e+07 7.949448e+04 4.841678e+09 0.00000 1 155.H;154.CB;155.N 0 0 0 96 548.215 127.826 410.076 0.042 0.031 0.123 7.306 63.425 107.901 2260.836 2639.109 1656.183 1.447 0.260 2.299 5.969 5.368 9.286 540 556 119 135 396 424 4.329572e+07 7.853773e+04 1.483498e+10 0.00000 1 29.H;28.CA;29.N 0 0 0 101 496.116 132.416 215.270 0.027 0.043 0.136 7.664 62.797 120.837 2045.982 2733.883 869.416 1.297 0.251 2.303 5.349 5.186 9.303 488 504 124 140 201 229 4.385363e+07 7.935555e+04 1.372464e+10 0.00000 1 106.H;105.CB;106.N 0 0 0 102 362.668 132.614 44.649 0.083 0.108 0.367 8.581 62.770 132.167 1495.641 2737.957 180.325 1.210 0.258 2.327 4.989 5.319 9.399 354 370 124 140 30 58 1.757796e+07 7.985820e+04 5.625970e+09 0.00000 1 116.H;115.CB;116.N 0 0 0 103 134.482 133.271 166.132 0.418 0.151 0.546 10.149 62.680 124.100 554.601 2751.540 670.960 1.850 0.256 2.306 7.630 5.290 9.313 124 144 127 139 154 178 1.016252e+07 7.917234e+04 3.958724e+09 0.00000 1 115.H;114.CB;115.N 0 0 0 104 358.157 132.913 183.570 0.032 0.028 0.164 8.612 62.729 122.942 1477.037 2744.145 741.390 1.397 0.258 2.356 5.761 5.317 9.515 350 366 124 140 169 197 4.156192e+07 7.849435e+04 1.426596e+10 0.00000 1 53.H;52.CA;53.N 0 0 0 105 304.894 132.533 279.603 0.042 0.073 0.225 8.978 62.781 116.565 1257.381 2736.297 1129.239 1.298 0.256 2.308 5.353 5.283 9.322 296 312 125 139 265 293 2.944007e+07 8.005132e+04 9.119140e+09 0.00000 1 104.H;103.CA;104.N 0 0 0 107 292.233 134.039 211.927 0.089 0.056 0.301 9.065 62.575 121.059 1205.167 2767.385 855.914 1.365 0.242 2.318 5.630 4.988 9.360 284 300 128 140 197 225 1.797096e+07 7.853133e+04 5.130753e+09 0.00000 1 71.H;70.CA;71.N 0 0 0 108 344.914 134.200 244.334 0.039 0.053 0.237 8.703 62.553 118.907 1422.423 2770.706 986.798 1.265 0.263 2.356 5.215 5.420 9.517 336 352 126 142 230 258 2.669201e+07 7.844766e+04 8.723630e+09 0.00000 1 90.H;89.CA;90.N 0 0 0 111 322.357 135.062 141.525 0.118 0.069 0.440 8.858 62.435 125.734 1329.399 2788.513 571.580 1.439 0.247 2.318 5.933 5.094 9.362 314 330 129 141 128 154 1.551886e+07 7.885488e+04 4.899521e+09 0.00000 1 159.H;158.CA;159.N 0 0 0 113 350.298 134.799 193.901 0.023 0.022 0.092 8.666 62.471 122.256 1444.628 2783.081 783.112 1.239 0.257 2.378 5.110 5.297 9.605 342 358 126 142 179 207 6.279740e+07 7.903877e+04 1.969771e+10 0.00000 1 23.H;22.CA;23.N 0 0 0 120 451.439 137.123 133.227 0.119 0.062 0.294 7.971 62.153 126.285 1861.735 2831.071 538.068 1.349 0.251 2.273 5.562 5.175 9.181 443 459 130 144 119 147 1.936952e+07 7.967692e+04 6.225982e+09 0.00000 1 163.H;162.CA;163.N 0 0 0 127 437.614 138.542 299.466 0.017 0.023 0.073 8.066 61.959 115.246 1804.720 2860.348 1209.460 1.247 0.263 2.327 5.142 5.426 9.400 429 445 130 146 285 313 9.878031e+07 8.056291e+04 3.080465e+10 0.00000 1 38.H;37.CA;38.N 0 0 0 130 280.591 140.047 145.576 0.270 0.118 0.889 9.145 61.753 125.465 1157.155 2891.437 587.941 1.440 0.246 2.533 5.938 5.083 10.231 272 288 134 146 132 158 9.012675e+06 7.930329e+04 3.146424e+09 0.00000 1 63.H;62.CA;63.N 0 0 0 131 422.916 139.397 187.953 0.153 0.380 0.612 8.167 61.842 122.651 1744.105 2878.005 759.088 1.459 0.296 2.315 6.017 6.110 9.349 415 429 134 144 175 199 9.056123e+06 7.989796e+04 2.302674e+09 0.00000 1 68.H;67.CA;68.N 0 0 0 133 490.877 139.872 370.591 0.150 0.145 0.772 7.700 61.777 110.523 2024.376 2887.815 1496.713 1.324 0.255 2.317 5.459 5.262 9.359 484 496 134 144 359 381 8.336850e+06 7.830802e+04 1.893404e+09 0.00000 1 155.H;154.CA;155.N 0 0 0 134 362.668 141.400 44.694 0.130 0.187 0.723 8.581 61.568 132.164 1495.641 2919.356 180.508 1.149 0.239 2.357 4.737 4.926 9.520 357 367 135 147 33 55 8.888837e+06 7.982187e+04 1.846368e+09 0.00000 1 116.H;115.CA;116.N 0 0 0 135 287.867 141.122 110.322 0.054 0.059 0.300 9.095 61.606 127.806 1187.163 2913.621 445.561 1.323 0.256 2.341 5.454 5.287 9.454 279 295 134 148 96 124 2.059145e+07 7.842657e+04 6.552181e+09 0.00000 1 151.H;150.CA;151.N 0 0 0 139 496.116 142.723 215.360 0.076 0.062 0.415 7.664 61.387 120.831 2045.982 2946.671 869.781 1.335 0.207 2.394 5.504 4.275 9.669 488 504 137 147 201 229 1.631144e+07 7.912123e+04 3.982457e+09 0.00000 1 106.H;105.CA;106.N 0 0 0 140 452.312 143.256 254.891 0.040 0.042 0.152 7.965 61.314 118.206 1865.336 2957.688 1029.433 1.293 0.258 2.332 5.331 5.336 9.420 444 460 135 151 240 268 3.667367e+07 7.894620e+04 1.165783e+10 0.00000 1 30.H;29.CA;30.N 0 0 0 142 592.455 143.695 239.169 0.099 0.086 0.293 7.002 61.254 119.250 2443.283 2966.743 965.937 1.375 0.263 2.356 5.672 5.427 9.514 584 600 136 150 225 253 2.018508e+07 7.933980e+04 6.762133e+09 0.00000 1 140.H;139.CA;140.N 0 0 0 143 317.700 145.142 188.856 0.122 0.091 0.418 8.890 61.056 122.591 1310.194 2996.624 762.738 1.283 0.251 2.308 5.290 5.173 9.322 309 325 139 151 175 201 1.323767e+07 7.887441e+04 3.947455e+09 0.00000 1 82.H;81.CA;82.N 0 0 0 144 343.604 144.901 189.052 0.158 0.113 0.529 8.712 61.089 122.578 1417.021 2991.644 763.528 1.276 0.265 2.432 5.263 5.462 9.821 335 351 138 150 175 203 1.144767e+07 7.941815e+04 3.769115e+09 0.00000 1 135.H;134.CA;135.N 0 0 0 145 608.754 145.296 299.752 0.088 0.102 0.342 6.890 61.035 115.227 2510.500 2999.793 1210.616 1.382 0.265 2.290 5.700 5.478 9.248 600 616 138 152 285 313 1.663298e+07 7.880622e+04 5.658146e+09 0.00000 1 109.H;108.CA;109.N 0 0 0 146 327.014 146.158 94.601 0.083 0.098 0.520 8.826 60.917 128.850 1348.604 3017.601 382.065 1.316 0.262 2.421 5.427 5.403 9.777 319 335 140 152 81 107 1.347301e+07 7.807834e+04 4.295841e+09 0.00000 1 160.H;159.CA;160.N 0 0 0 147 273.023 145.624 219.351 0.069 0.100 0.405 9.197 60.990 120.566 1125.947 3006.584 885.898 1.289 0.237 2.333 5.316 4.902 9.424 265 281 140 150 206 232 1.579303e+07 7.938339e+04 4.401972e+09 0.00000 1 66.H;65.CA;66.N 0 0 0 148 420.733 145.836 281.019 0.167 0.109 0.498 8.182 60.961 116.471 1735.102 3010.961 1134.956 1.458 0.247 2.328 6.014 5.095 9.404 412 428 139 151 269 293 1.088260e+07 7.844158e+04 3.454894e+09 0.00000 1 79.H;78.CA;79.N 0 0 0 151 511.542 146.765 167.849 0.097 0.070 0.291 7.558 60.834 123.986 2109.598 3030.127 677.894 1.353 0.249 2.337 5.579 5.135 9.438 503 519 139 153 153 181 1.969323e+07 7.911438e+04 6.225274e+09 0.00000 1 80.H;79.CA;80.N 0 0 0 152 457.115 146.575 201.370 0.046 0.085 0.262 7.932 60.860 121.760 1885.141 3026.203 813.279 1.284 0.266 2.351 5.293 5.499 9.495 449 465 139 153 187 215 2.512063e+07 7.902542e+04 8.211533e+09 0.00000 1 84.H;83.CA;84.N 0 0 0 156 289.759 147.635 259.153 0.121 0.139 0.458 9.082 60.715 117.923 1194.965 3048.086 1046.645 1.374 0.250 2.328 5.667 5.171 9.403 281 297 140 154 246 272 1.238562e+07 7.916509e+04 4.068536e+09 0.00000 1 153.H;152.CA;153.N 0 0 0 157 440.088 148.490 289.136 0.029 0.083 0.191 8.049 60.598 115.932 1814.923 3065.742 1167.738 1.219 0.286 2.463 5.029 5.907 9.947 432 448 140 156 275 303 3.292393e+07 7.898924e+04 1.064425e+10 0.00000 1 105.H;104.CA;105.N 0 0 0 159 252.940 148.534 247.256 0.079 0.132 0.372 9.335 60.592 118.713 1043.126 3066.648 998.597 1.462 0.267 2.406 6.029 5.512 9.716 244 260 141 155 233 261 1.724806e+07 7.916651e+04 6.244552e+09 0.00000 1 136.H;135.CA;136.N 0 0 0 160 369.799 149.330 253.340 0.040 0.053 0.189 8.532 60.483 118.309 1525.049 3083.098 1023.169 1.250 0.261 2.314 5.156 5.385 9.345 361 377 141 157 239 267 3.328281e+07 7.927173e+04 1.039585e+10 0.00000 1 83.H;82.CA;83.N 0 0 0 169 329.488 152.123 114.238 0.182 0.089 0.444 8.809 60.101 127.546 1358.806 3140.747 461.374 1.445 0.251 2.322 5.958 5.175 9.376 321 337 146 158 101 127 1.326021e+07 7.923828e+04 3.998781e+09 0.00000 1 114.H;113.CA;114.N 0 0 0 170 168.535 152.327 158.090 0.193 0.142 0.442 9.915 60.073 124.634 695.037 3144.972 638.482 1.436 0.257 2.282 5.924 5.315 9.216 160 176 146 158 146 170 1.219623e+07 7.945069e+04 3.706742e+09 0.00000 1 157.H;156.CA;157.N 0 0 0 173 457.697 151.896 337.702 0.026 0.018 0.100 7.928 60.132 112.707 1887.541 3136.068 1363.882 1.357 0.244 2.308 5.595 5.032 9.322 449 465 143 159 323 351 5.964540e+07 7.870130e+04 1.822531e+10 0.00000 1 19.H;18.CA;19.N 0 0 0 180 426.263 153.848 354.884 0.032 0.036 0.151 8.144 59.865 111.566 1757.908 3176.362 1433.278 1.222 0.260 2.306 5.039 5.372 9.315 418 434 145 161 340 368 3.586009e+07 7.860177e+04 1.089877e+10 0.00000 1 98.H;97.CA;98.N 0 0 0 182 423.062 155.178 227.257 0.056 0.052 0.290 8.166 59.683 120.041 1744.705 3203.829 917.829 1.413 0.243 2.443 5.829 5.007 9.868 415 431 148 162 213 241 2.235887e+07 7.824013e+04 7.386549e+09 0.00000 1 96.H;95.CA;96.N 0 0 0 184 481.418 156.253 208.207 0.075 0.056 0.214 7.765 59.536 121.306 1985.366 3226.013 840.891 1.354 0.253 2.279 5.585 5.231 9.206 473 489 149 163 194 222 2.619898e+07 7.944191e+04 8.239888e+09 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0.00000 1 110.H;109.CB;110.N 0 0 0 926 556.655 363.076 272.751 0.521 0.252 1.192 7.248 31.241 117.020 2295.645 7496.125 1101.566 1.669 0.259 2.278 6.881 5.356 9.199 548 564 359 367 265 279 4.696660e+06 7.844843e+04 1.106774e+09 0.00000 1 134.H;133.CB;134.N 0 0 0 927 633.057 362.521 366.148 0.136 0.576 2.010 6.723 31.317 110.818 2610.726 7484.655 1478.771 0.942 0.275 2.869 3.886 5.669 11.589 631 635 359 365 357 375 4.287864e+06 7.918206e+04 3.674676e+08 0.00000 1 109.HE22;109.CB;109.NE2 0 0 0 928 401.669 363.807 270.929 0.031 0.030 0.129 8.313 31.141 117.141 1656.482 7511.216 1094.207 1.210 0.263 2.433 4.990 5.424 9.826 393 409 355 371 256 284 4.697613e+07 7.924352e+04 1.534518e+10 0.00000 1 35.H;34.CB;35.N 0 0 0 929 437.614 363.632 299.511 0.025 0.028 0.103 8.066 31.165 115.243 1804.720 7507.594 1209.643 1.282 0.265 2.337 5.287 5.473 9.438 429 445 355 371 285 313 7.038506e+07 8.001279e+04 2.251524e+10 0.00000 1 38.H;37.CB;38.N 0 0 0 932 375.620 365.116 272.164 0.109 0.064 0.309 8.492 30.962 117.059 1549.055 7538.230 1099.194 1.361 0.256 2.375 5.613 5.285 9.591 367 383 358 372 258 286 1.923334e+07 7.913190e+04 6.341647e+09 0.00000 1 143.H;142.CB;143.N 0 0 0 933 537.882 364.926 312.989 0.026 0.028 0.125 7.377 30.988 114.348 2218.226 7534.306 1264.077 1.237 0.265 2.337 5.103 5.462 9.438 529 545 356 372 298 326 4.361665e+07 7.834759e+04 1.347920e+10 0.00000 1 101.H;100.CB;101.N 0 0 0 934 299.946 365.408 321.664 0.106 0.214 0.549 9.012 30.922 113.772 1236.975 7544.266 1299.109 1.363 0.285 2.292 5.619 5.884 9.256 291 307 359 371 309 333 1.120306e+07 7.965410e+04 3.284746e+09 0.00000 1 81.H;80.CB;81.N 0 0 0 936 252.795 365.774 247.241 0.125 0.127 0.551 9.336 30.872 118.714 1042.526 7551.812 998.537 1.396 0.254 2.374 5.758 5.254 9.588 244 260 359 371 235 259 1.097834e+07 7.831250e+04 3.367054e+09 0.00000 1 136.H;135.CB;136.N 0 0 0 941 410.110 369.172 174.565 0.004 0.007 0.035 8.255 30.407 123.540 1691.291 7621.987 705.019 1.050 0.266 2.360 4.330 5.501 9.530 404 416 361 377 160 188 1.944293e+08 7.880842e+04 4.946465e+10 0.00000 1 6.H;5.CB;6.N 0 0 0 943 393.374 368.990 196.928 0.003 0.004 0.019 8.370 30.432 122.055 1622.274 7618.214 795.337 1.014 0.264 2.349 4.182 5.453 9.485 387 399 360 376 182 210 2.985054e+08 7.921801e+04 7.134554e+10 0.00000 1 5.H;4.CB;5.N 0 0 0 944 408.667 365.794 200.589 0.254 0.152 1.167 8.265 30.869 121.812 1685.343 7552.242 810.124 1.223 0.185 2.465 5.043 3.818 9.955 402 414 363 367 189 211 5.386009e+06 8.032748e+04 9.576298e+08 0.00000 1 100.H;;100.N 0 0 0 945 350.880 368.690 332.868 0.039 0.043 0.150 8.662 30.473 113.028 1447.029 7612.027 1344.359 1.376 0.253 2.306 5.674 5.233 9.313 342 358 360 376 318 346 3.667445e+07 7.881965e+04 1.203784e+10 0.00000 1 18.H;17.CB;18.N 0 0 0 951 352.190 370.876 196.657 0.066 0.099 0.382 8.653 30.174 122.073 1452.430 7657.150 794.242 1.247 0.295 2.330 5.143 6.081 9.410 344 360 362 378 182 210 1.626259e+07 7.825606e+04 5.504278e+09 0.00000 1 85.H;84.CB;85.N 0 0 0 953 378.530 371.585 145.968 0.023 0.030 0.078 8.472 30.077 125.439 1561.058 7671.789 589.522 1.168 0.262 2.294 4.816 5.412 9.264 372 384 363 379 131 159 7.093376e+07 8.055079e+04 1.872314e+10 0.00000 1 36.H;35.CB;36.N 0 0 0 956 605.552 371.577 252.090 0.815 0.543 1.517 6.912 30.078 118.392 2497.297 7671.638 1018.121 1.662 0.255 2.303 6.853 5.256 9.303 602 608 368 374 248 256 3.633512e+06 7.965330e+04 2.342496e+08 0.00000 1 75.H;74.CB;75.N 0 0 0 957 131.716 371.775 338.786 0.348 0.232 0.904 10.168 30.051 112.635 543.198 7675.712 1368.261 1.490 0.258 2.291 6.146 5.330 9.254 125 137 367 375 329 347 6.202130e+06 7.878955e+04 1.241325e+09 0.00000 1 128.H;127.CB;128.N 0 0 0 958 329.488 373.120 114.449 0.228 0.116 0.673 8.809 29.867 127.532 1358.806 7703.481 462.226 1.338 0.252 2.341 5.519 5.196 9.454 321 337 367 379 102 126 1.053019e+07 8.021818e+04 3.172746e+09 0.00000 1 114.H;113.CB;114.N 0 0 0 959 296.890 372.513 155.786 0.595 0.434 1.289 9.033 29.950 124.787 1224.372 7690.955 629.177 1.958 0.252 2.390 8.075 5.194 9.654 290 302 369 375 147 163 4.873980e+06 7.992832e+04 8.342093e+08 0.00000 1 132.H;131.CB;132.N 0 0 0 960 446.782 373.112 259.559 0.145 0.127 0.818 8.003 29.868 117.896 1842.530 7703.330 1048.287 1.288 0.246 2.401 5.311 5.074 9.698 438 454 367 379 248 270 8.761538e+06 7.908458e+04 2.520861e+09 0.00000 1 77.H;76.CB;77.N 0 0 0 961 363.104 373.843 259.469 0.371 0.170 1.058 8.578 29.768 117.902 1497.442 7718.421 1047.923 1.985 0.243 2.320 8.187 5.024 9.368 354 372 368 378 250 268 6.755994e+06 7.862316e+04 1.956658e+09 0.00000 1 69.H;;69.N 0 0 0 962 440.088 373.821 289.256 0.055 0.073 0.335 8.049 29.771 115.924 1814.923 7717.968 1168.224 1.267 0.271 2.484 5.225 5.595 10.032 432 448 365 381 275 303 1.998482e+07 7.806197e+04 6.264269e+09 0.00000 1 105.H;104.CB;105.N 0 0 0 963 468.320 375.978 206.310 0.063 0.051 0.274 7.855 29.476 121.432 1931.352 7762.488 833.228 1.220 0.263 2.374 5.033 5.427 9.589 460 476 367 383 192 220 2.350887e+07 7.915506e+04 7.778868e+09 0.00000 1 67.H;66.CB;67.N 0 0 0 966 616.321 375.970 336.542 0.104 0.236 0.697 6.838 29.477 112.784 2541.708 7762.337 1359.199 0.761 0.257 1.642 3.137 5.306 6.631 614 618 371 379 330 342 -5.137886e+06 8.222512e+04 -3.093128e+08 0.00000 1 49.HE22;;49.NE2 0 0 0 967 509.068 376.073 343.921 0.021 0.053 0.291 7.575 29.463 112.294 2099.395 7764.450 1389.001 0.923 0.277 2.723 3.808 5.724 10.999 503 515 368 384 327 359 2.542965e+07 7.821354e+04 7.020641e+09 0.00000 1 49.HE21;;49.NE2 0 0 0 968 500.191 376.080 345.999 0.060 0.130 0.823 7.636 29.462 112.156 2062.786 7764.601 1397.394 0.833 0.263 2.786 3.436 5.427 11.252 497 503 370 382 331 359 9.577073e+06 7.926149e+04 1.701740e+09 0.00000 1 66.HE22;66.CB;66.NE2 0 0 0 969 515.180 375.817 346.797 0.026 0.074 0.401 7.533 29.498 112.103 2124.602 7759.168 1400.618 0.824 0.273 2.788 3.398 5.637 11.262 511 519 368 382 330 362 2.072909e+07 7.943219e+04 4.667112e+09 0.00000 1 129.HE21;;129.NE2 0 0 0 973 382.460 375.875 377.112 0.006 0.005 0.022 8.445 29.490 110.090 1577.262 7760.375 1523.048 1.169 0.262 2.324 4.820 5.409 9.385 376 388 367 383 363 391 2.627896e+08 7.978261e+04 7.084324e+10 0.00000 1 50.H;49.CB;50.N 0 0 0 976 481.127 377.264 208.237 0.054 0.065 0.236 7.767 29.300 121.304 1984.166 7789.049 841.013 1.347 0.265 2.339 5.555 5.467 9.446 473 489 369 385 194 222 2.507265e+07 7.866230e+04 8.602922e+09 0.00000 1 88.H;87.CB;88.N 0 0 0 980 404.434 379.706 198.328 0.052 0.031 0.113 8.294 28.966 121.962 1667.885 7839.454 800.993 1.515 0.261 2.296 6.249 5.396 9.271 396 412 371 387 184 212 5.466375e+07 7.960787e+04 1.929025e+10 0.00000 1 28.H;27.CB;28.N 0 0 0 981 457.115 381.701 201.401 0.061 0.088 0.336 7.932 28.693 121.758 1885.141 7880.654 813.401 1.306 0.263 2.311 5.385 5.426 9.335 449 465 374 388 187 215 1.919118e+07 7.889728e+04 6.174239e+09 0.00000 1 84.H;83.CB;84.N 0 0 0 986 436.159 386.335 223.417 0.046 0.072 0.262 8.076 28.059 120.296 1798.719 7976.333 902.319 1.269 0.264 2.316 5.232 5.449 9.355 428 444 378 394 209 237 2.530107e+07 7.908700e+04 8.181351e+09 0.00000 1 95.H;94.CB;95.N 0 0 0 989 525.658 386.664 352.414 0.028 0.097 0.578 7.461 28.014 111.730 2167.813 7983.124 1423.304 0.789 0.268 2.824 3.254 5.531 11.406 521 529 379 393 336 368 2.016761e+07 8.077827e+04 4.301566e+09 0.00000 1 94.HE22;94.CB;94.NE2 0 0 0 994 587.944 392.453 260.342 0.096 0.172 0.500 7.033 27.222 117.844 2424.678 8102.648 1051.450 1.372 0.266 2.334 5.660 5.484 9.425 579 595 385 399 247 273 1.281014e+07 7.913466e+04 4.322363e+09 0.00000 1 74.H;73.CB;74.N 0 0 0 997 400.941 394.478 475.659 0.084 0.246 0.638 8.318 26.945 103.546 1653.482 8144.451 1921.054 1.152 0.277 2.367 4.752 5.729 9.558 394 406 387 401 463 487 1.038915e+07 8.019130e+04 2.921304e+09 0.00000 1 120.H;119.CB;120.N 0 0 0 1008 312.170 424.213 290.566 0.450 0.367 1.821 8.928 22.877 115.837 1287.388 8758.369 1173.516 1.627 0.265 2.456 6.711 5.477 9.921 308 316 421 427 283 297 -4.050902e+06 7.830855e+04 -4.759751e+08 0.00000 1 144.H;143.CG2;144.N 0 0 0 1014 401.087 437.224 337.506 0.009 0.013 0.058 8.317 21.097 112.720 1654.082 9026.996 1363.092 1.292 0.264 2.328 5.329 5.458 9.401 393 409 429 445 323 351 1.197829e+08 7.875666e+04 3.879147e+10 0.00000 1 32.H;31.CB;32.N 0 0 0 1018 332.544 440.821 267.721 0.085 0.039 0.168 8.788 20.605 117.354 1371.410 9101.246 1081.252 1.592 0.258 2.275 6.565 5.318 9.190 322 342 432 448 253 281 3.453956e+07 7.900863e+04 1.378625e+10 0.00000 1 125.H;124.CB;125.N 0 0 0 1022 577.029 442.685 315.053 0.025 0.046 0.141 7.108 20.350 114.211 2379.667 9139.729 1272.409 1.233 0.264 2.305 5.084 5.446 9.309 569 585 434 450 301 329 3.787588e+07 7.863418e+04 1.186532e+10 0.00000 1 117.H;116.CB;117.N 0 0 0 1023 471.896 444.737 325.117 0.048 0.067 0.227 7.830 20.069 113.543 1946.099 9182.107 1313.056 1.351 0.263 2.363 5.570 5.438 9.543 463 479 436 452 311 339 2.531160e+07 0.000000e+00 8.628023e+09 0.00000 1 138.H;137.CB;138.N 0 0 0 1024 606.426 447.882 228.899 0.051 0.033 0.143 6.906 19.639 119.932 2500.898 9247.029 924.458 1.360 0.262 2.346 5.607 5.413 9.474 598 614 439 455 214 242 3.946776e+07 7.900887e+04 1.372499e+10 0.00000 1 141.H;140.CB;141.N 0 0 0 1030 484.037 449.819 290.235 0.016 0.020 0.098 7.747 19.374 115.859 1996.169 9287.021 1172.178 1.309 0.258 2.481 5.399 5.329 10.021 476 492 441 457 276 304 6.716970e+07 7.833818e+04 2.342311e+10 0.00000 1 54.H;53.CB;54.N 0 0 0 1032 379.479 450.760 222.920 0.002 0.003 0.009 8.465 19.245 120.329 1564.969 9306.460 900.313 0.977 0.268 2.320 4.028 5.532 9.368 373 385 442 458 208 236 6.781158e+08 0.000000e+00 1.504913e+11 0.00000 1 3.H;2.CB;3.N 0 0 0 1037 421.752 453.693 225.315 0.033 0.046 0.164 8.175 18.844 120.170 1739.303 9367.006 909.983 1.288 0.266 2.355 5.311 5.490 9.510 413 429 445 461 211 239 3.848540e+07 7.885664e+04 1.266646e+10 0.00000 1 86.H;85.CB;86.N 0 0 0 1038 436.305 455.674 298.999 0.032 0.030 0.090 8.075 18.573 115.277 1799.319 9407.903 1207.575 1.367 0.265 2.317 5.636 5.468 9.358 428 444 447 463 284 312 6.055490e+07 7.928014e+04 2.039203e+10 0.00000 1 119.H;118.CB;119.N 0 0 0 1046 490.441 468.575 399.851 0.043 0.051 0.135 7.703 16.808 108.580 2022.576 9674.267 1614.887 1.244 0.264 2.314 5.132 5.443 9.344 482 498 460 476 385 413 4.263468e+07 8.036675e+04 1.360228e+10 0.00000 1 108.H;107.CB;108.N 0 0 0 1054 590.459 333.432 348.507 2.000 2.000 2.000 7.016 35.297 111.990 2435.050 6884.091 1407.523 5.615 6.659 9.040 23.155 137.481 36.509 589 591 332 334 347 349 1.844688e+06 0.000000e+00 4.439035e+07 0.00000 1 129.HE22;129.CG;129.NE2 0 0 0 1055 590.512 360.324 347.550 2.000 2.000 2.000 7.015 31.618 112.053 2435.269 7439.302 1403.658 14.074 4.456 12.064 58.042 92.008 48.723 589 591 359 361 346 348 1.101498e+06 0.000000e+00 2.794457e+07 0.00000 1 129.HE22;129.CB;129.NE2 0 0 0 1056 408.401 259.190 200.785 2.000 2.000 2.000 8.267 45.454 121.799 1684.246 5351.283 810.914 14.176 7.423 31.353 58.461 153.247 126.625 407 409 258 260 199 201 3.824794e+07 0.000000e+00 1.039985e+09 0.00000 1 100.H;99.CA;100.N 0 0 0 1058 321.298 191.639 196.280 2.000 2.000 2.000 8.865 54.695 122.098 1325.031 3956.605 792.721 7.287 5.693 20.391 30.050 117.538 82.355 320 322 190 192 195 197 1.893001e+07 0.000000e+00 4.826260e+08 0.00000 1 142.H;141.CA;142.N 0 0 0 1059 322.324 192.284 151.735 2.000 2.000 2.000 8.858 54.607 125.056 1329.265 3969.920 612.816 9.147 5.259 28.322 37.723 108.571 114.384 321 323 191 193 150 152 7.185536e+06 0.000000e+00 1.731009e+08 0.00000 1 60.H;59.CA;60.N 0 0 0 1060 662.792 313.674 389.266 2.000 2.000 2.000 6.519 38.000 109.283 2733.353 6476.148 1572.135 3.878 5.276 13.873 15.994 108.933 56.029 661 663 312 314 388 390 1.604324e+06 0.000000e+00 3.659423e+07 0.00000 1 26.HD21;26.CB;26.ND2 0 0 0 1063 603.949 334.560 341.075 2.000 2.000 2.000 6.923 35.143 112.483 2490.685 6907.377 1377.506 3.605 5.749 16.583 14.868 118.686 66.974 602 604 333 335 340 342 1.148165e+06 0.000000e+00 3.361030e+07 0.00000 1 66.HE21;66.CG;66.NE2 0 0 0 1064 553.388 316.214 384.432 2.000 2.000 2.000 7.270 37.652 109.604 2282.172 6528.593 1552.615 4.420 4.304 12.704 18.229 88.853 51.309 552 554 315 317 383 385 1.215576e+06 0.000000e+00 2.634051e+07 0.00000 1 90.HD21;90.CB;90.ND2 0 0 0 1065 655.339 317.154 384.967 2.000 2.000 2.000 6.570 37.524 109.568 2702.616 6548.009 1554.775 3.736 6.065 14.069 15.407 125.223 56.822 654 656 316 318 383 385 8.500359e+05 0.000000e+00 1.870043e+07 0.00000 1 90.HD22;90.CB;90.ND2 0 0 0 ; loop_ _Spectral_dim.ID _Spectral_dim.Axis_code _Spectral_dim.Spectrometer_frequency _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Under_sampling_type _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Value_first_point _Spectral_dim.Absolute_peak_positions _Spectral_dim.Acquisition _Spectral_dim.Center_frequency_offset _Spectral_dim.Encoding_code _Spectral_dim.Encoded_reduced_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 . . H 1 HN . 'not observed' 14 ppm . . . 4.76 . . 31080 3 2 . . C 13 C . 'not observed' 70 ppm . . . 40 . . 31080 3 3 . . N 15 N . 'not observed' 34 ppm . . . 118 . . 31080 3 stop_ save_ save_spectral_peak_list_5 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_list_5 _Spectral_peak_list.Entry_ID 31080 _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 3 _Spectral_peak_list.Experiment_name '3D HNCO' _Spectral_peak_list.Experiment_class . _Spectral_peak_list.Experiment_type . _Spectral_peak_list.Number_of_spectral_dimensions 3 _Spectral_peak_list.Chemical_shift_list . _Spectral_peak_list.Assigned_chem_shift_list_ID . _Spectral_peak_list.Assigned_chem_shift_list_label . _Spectral_peak_list.Details . _Spectral_peak_list.Text_data_format text _Spectral_peak_list.Text_data ; REMARK File written by CcpNmrFormat converter. DATA X_AXIS 1H 1 809 10.997ppm 5.494ppm DATA Y_AXIS 13C 1 1024 189.685ppm 167.700ppm DATA Z_AXIS 15N 1 512 134.058ppm 100.116ppm VARS INDEX X_AXIS Y_AXIS Z_AXIS DX DY DZ X_PPM Y_PPM Z_PPM X_HZ Y_HZ Z_HZ XW YW ZW XW_HZ YW_HZ ZW_HZ X1 X3 Y1 Y3 Z1 Z3 HEIGHT DHEIGHT VOL PCHI2 TYPE ASS CLUSTID MEMCNT TROUBLE FORMAT %5d %9.3f %9.3f %9.3f %6.3f %6.3f %6.3f %8.3f %8.3f %8.3f %9.3f %9.3f %9.3f %7.3f %7.3f %7.3f %8.3f %8.3f %8.3f %4d %4d %4d %4d %4d %4d %13e %13e %13e %.5f %d %s %4d %4d %4d 33 159.791 313.191 24.292 0.032 1.694 0.208 9.915 182.976 132.511 870.793 1354.520 130.845 0.709 5.126 1.064 3.863 22.170 5.734 156 162 288 338 19 29 5.441692e+07 3.000119e+05 1.909697e+10 0.00000 1 73.HE1;;73.NE1 0 0 0 34 89.455 334.829 72.709 0.025 0.827 0.094 10.394 182.511 129.295 487.490 1448.100 391.643 0.759 5.323 1.061 4.136 23.022 5.713 83 95 300 368 65 79 1.246220e+08 3.062629e+05 7.982952e+10 0.00000 1 11.HE1;;11.NE1 0 0 0 45 570.356 382.199 240.123 0.005 0.035 0.018 7.119 181.493 118.175 3108.191 1652.971 1293.409 0.814 2.420 1.181 4.433 10.465 6.361 564 576 368 396 230 250 6.076246e+08 3.030852e+05 2.140937e+11 0.00000 1 54.HE;54.CZ;54.NE 0 0 0 53 301.051 394.530 197.953 0.003 0.064 0.016 8.953 181.228 120.976 1640.599 1706.301 1066.264 0.743 2.741 1.050 4.049 11.856 5.657 295 307 378 410 189 205 4.964936e+08 3.000490e+05 1.580163e+11 0.00000 1 97.H;96.C;97.N 0 0 0 56 603.101 400.114 245.242 0.002 0.041 0.019 6.896 181.108 117.835 3286.639 1730.451 1320.981 0.670 2.668 1.099 3.651 11.538 5.920 597 609 384 416 237 253 5.966308e+08 3.012339e+05 1.796342e+11 0.00000 1 14.HE;14.CZ;14.NE 0 0 0 66 644.510 410.211 246.702 0.005 0.045 0.021 6.614 180.891 117.738 3512.299 1774.122 1328.847 0.714 2.589 1.052 3.894 11.198 5.666 638 650 394 426 238 254 5.610874e+08 3.090043e+05 1.654252e+11 0.00000 1 21.HE;21.CZ;21.NE 0 0 0 68 505.159 411.049 332.502 0.003 0.088 0.072 7.563 180.873 112.039 2752.896 1777.744 1791.002 0.487 2.687 1.200 2.653 11.621 6.465 501 509 395 427 322 342 2.899736e+08 3.089925e+05 5.768914e+10 0.00000 1 66.HE22;;66.NE2 0 0 0 73 513.969 422.449 331.177 0.005 0.219 0.077 7.503 180.628 112.127 2800.909 1827.050 1783.865 0.504 2.836 1.186 2.747 12.265 6.387 509 517 406 438 322 340 1.564576e+08 3.032408e+05 3.579883e+10 0.00000 1 49.HE21;;49.NE2 0 0 0 77 537.170 436.455 355.069 0.009 0.304 0.093 7.345 180.327 110.540 2927.343 1887.626 1912.561 0.524 2.788 1.176 2.856 12.057 6.332 534 540 421 451 347 363 1.113683e+08 3.051796e+05 2.202742e+10 0.00000 1 75.HE22;;75.NE2 0 0 0 78 517.787 436.641 339.096 0.009 0.248 0.104 7.477 180.323 111.601 2821.715 1888.431 1826.521 0.532 2.665 1.241 2.902 11.524 6.684 514 520 421 451 331 347 1.118561e+08 3.028314e+05 2.436372e+10 0.00000 1 129.HE21;;129.NE2 0 0 0 79 485.482 438.130 193.196 0.006 0.045 0.017 7.697 180.291 121.292 2645.668 1894.871 1040.639 0.781 2.678 1.039 4.253 11.582 5.594 479 491 422 454 185 201 5.767452e+08 3.073647e+05 1.850603e+11 0.00000 1 88.H;87.C;88.N 0 0 0 84 639.224 446.041 352.977 0.006 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534.964 139.870 0.072 0.362 0.129 8.964 178.210 124.834 1631.796 2313.668 753.404 0.981 2.737 1.077 5.346 11.838 5.804 292 306 520 548 133 145 7.073158e+07 3.026211e+05 2.574227e+10 0.00000 1 132.H;131.C;132.N 0 0 0 137 497.229 538.594 223.020 0.044 0.365 0.271 7.617 178.132 119.311 2709.685 2329.365 1201.286 0.624 1.790 1.157 3.399 7.741 6.234 496 498 535 541 221 225 3.702057e+07 3.098681e+05 7.538497e+08 0.00000 1 87.H;;87.N 0 0 0 138 360.815 539.804 229.238 0.006 0.066 0.025 8.546 178.106 118.898 1966.286 2334.598 1234.778 0.824 2.742 1.052 4.488 11.857 5.666 354 366 523 555 221 237 3.974324e+08 3.003160e+05 1.360861e+11 0.00000 1 93.H;92.C;93.N 0 0 0 142 500.753 546.318 200.257 0.006 0.057 0.021 7.593 177.966 120.823 2728.890 2362.772 1078.672 0.785 2.743 1.050 4.278 11.861 5.657 494 506 530 562 192 208 5.072474e+08 3.034774e+05 1.660052e+11 0.00000 1 106.H;105.C;106.N 0 0 0 145 425.718 548.645 210.389 0.005 0.052 0.025 8.104 177.916 120.150 2319.980 2372.835 1133.248 0.767 2.664 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0.00000 1 29.H;28.C;29.N 0 0 0 157 497.082 557.160 222.794 0.002 0.036 0.014 7.618 177.733 119.326 2708.884 2409.663 1200.070 0.711 2.697 1.064 3.876 11.663 5.730 491 503 541 573 214 230 7.008156e+08 3.008010e+05 2.145205e+11 0.00000 1 87.H;86.C;87.N 0 0 0 158 373.443 558.417 238.678 0.004 0.048 0.019 8.460 177.706 118.271 2035.104 2415.097 1285.624 0.734 2.670 1.052 3.998 11.549 5.668 367 379 542 574 230 246 6.334337e+08 3.076683e+05 1.933649e+11 0.00000 1 83.H;82.C;83.N 0 0 0 159 132.773 558.836 323.664 0.015 0.124 0.056 10.099 177.697 112.626 723.553 2416.908 1743.399 0.921 2.753 1.041 5.020 11.905 5.607 124 140 542 574 315 331 2.145679e+08 3.019622e+05 9.287755e+10 0.00000 1 128.H;127.C;128.N 0 0 0 162 432.032 559.627 322.926 0.004 0.064 0.018 8.061 177.680 112.675 2354.390 2420.329 1739.426 0.810 2.699 1.039 4.413 11.671 5.595 426 438 543 575 314 330 4.456052e+08 2.994208e+05 1.481223e+11 0.00000 1 110.H;109.C;110.N 0 0 0 166 255.237 564.606 232.053 0.013 0.114 0.035 9.265 177.573 118.711 1390.932 2441.863 1249.942 0.855 2.638 1.088 4.659 11.409 5.861 249 261 548 580 224 240 2.447962e+08 3.015422e+05 9.095610e+10 0.00000 1 136.H;135.C;136.N 0 0 0 167 486.069 565.536 262.043 0.015 0.260 0.093 7.693 177.553 116.719 2648.868 2445.888 1411.482 0.750 2.581 1.215 4.086 11.161 6.546 480 492 552 578 253 271 1.131192e+08 2.966368e+05 3.813853e+10 0.00000 1 69.HE;; 0 0 0 171 405.454 570.282 256.127 0.003 0.026 0.009 8.242 177.451 117.112 2209.551 2466.415 1379.612 0.713 2.621 1.046 3.888 11.336 5.634 399 411 554 586 248 264 1.040531e+09 3.067647e+05 3.029110e+11 0.00000 1 35.H;34.C;35.N 0 0 0 173 348.480 572.330 229.464 0.007 0.056 0.031 8.630 177.407 118.883 1899.068 2475.270 1235.994 0.768 2.667 1.060 4.183 11.536 5.710 342 354 556 588 221 237 5.262065e+08 3.121048e+05 1.669844e+11 0.00000 1 90.H;89.C;90.N 0 0 0 177 440.255 578.658 284.069 0.005 0.055 0.016 8.005 177.271 115.256 2399.202 2502.640 1530.122 0.800 2.668 1.055 4.359 11.538 5.683 434 446 562 594 276 292 5.023934e+08 3.009159e+05 1.663273e+11 0.00000 1 119.H;118.C;119.N 0 0 0 182 366.395 583.358 29.877 0.006 0.067 0.019 8.508 177.170 132.140 1996.694 2522.966 160.931 0.749 2.728 1.049 4.080 11.798 5.652 360 372 567 599 21 37 4.510305e+08 3.050749e+05 1.425710e+11 0.00000 1 116.H;115.C;116.N 0 0 0 184 260.964 583.125 199.579 0.002 0.034 0.019 9.226 177.175 120.868 1422.140 2521.959 1075.023 0.756 2.665 1.069 4.120 11.524 5.760 254 266 567 599 191 207 7.312376e+08 3.022954e+05 2.334034e+11 0.00000 1 16.H;15.C;16.N 0 0 0 193 383.135 584.382 207.920 2.000 0.006 0.002 8.394 177.148 120.314 2087.918 2527.393 1119.949 0.549 2.610 1.091 2.993 11.286 5.879 379 387 568 600 199 215 4.956108e+09 3.046602e+05 9.980305e+11 0.00000 1 3.H;;3.N 0 0 0 215 345.250 590.710 335.212 0.003 0.030 0.011 8.652 177.012 111.859 1881.463 2554.763 1805.598 0.801 2.621 1.053 4.363 11.335 5.670 339 351 574 606 327 343 8.844086e+08 3.025496e+05 2.854143e+11 0.00000 1 10.H;9.C;10.N 0 0 0 217 379.317 593.456 257.226 0.008 0.066 0.022 8.420 176.953 117.039 2067.113 2566.636 1385.532 0.896 2.720 1.052 4.884 11.763 5.668 373 385 577 609 249 265 4.796427e+08 3.042323e+05 1.704538e+11 0.00000 1 143.H;142.C;143.N 0 0 0 218 267.865 593.967 98.709 0.008 0.073 0.033 9.179 176.942 127.568 1459.750 2568.850 531.693 0.898 2.696 1.049 4.892 11.661 5.650 261 273 577 609 90 106 3.349299e+08 3.002928e+05 1.210723e+11 0.00000 1 150.H;149.C;150.N 0 0 0 224 333.209 598.342 99.643 0.011 0.109 0.045 8.734 176.848 127.506 1815.846 2587.768 536.721 0.910 2.793 1.046 4.958 12.078 5.632 325 341 580 616 91 107 2.760583e+08 3.018663e+05 1.201527e+11 0.00000 1 114.H;113.C;114.N 0 0 0 228 375.352 600.063 276.210 0.015 0.072 0.029 8.447 176.811 115.778 2045.507 2595.214 1487.791 0.975 2.614 1.033 5.311 11.306 5.566 367 383 584 616 268 284 3.295864e+08 3.049245e+05 1.321859e+11 0.00000 1 158.H;157.C;158.N 0 0 0 233 433.354 603.786 165.660 0.004 0.043 0.020 8.052 176.731 123.121 2361.592 2611.314 892.318 0.743 2.719 1.062 4.051 11.760 5.721 427 439 587 619 157 173 6.487304e+08 3.067950e+05 2.042651e+11 0.00000 1 92.H;91.C;92.N 0 0 0 241 372.122 605.694 223.246 0.002 0.022 0.010 8.469 176.690 119.296 2027.902 2619.565 1202.502 0.692 2.499 1.069 3.773 10.810 5.758 366 378 589 621 215 231 1.079353e+09 3.026493e+05 2.980609e+11 0.00000 1 47.H;46.C;47.N 0 0 0 242 543.190 605.973 298.100 0.002 0.025 0.009 7.304 176.684 114.324 2960.152 2620.772 1605.702 0.709 2.708 1.054 3.864 11.713 5.680 537 549 589 621 290 306 9.796396e+08 3.007185e+05 2.917021e+11 0.00000 1 101.H;100.C;101.N 0 0 0 245 366.835 609.695 243.134 0.017 0.730 0.174 8.505 176.604 117.975 1999.095 2636.872 1309.628 0.557 3.030 1.194 3.037 13.104 6.432 362 370 598 620 237 249 6.617805e+07 3.055242e+05 1.441650e+10 0.00000 1 69.H;68.C;69.N 0 0 0 247 307.953 610.114 264.557 0.003 0.051 0.029 8.906 176.595 116.552 1678.209 2638.683 1425.024 0.739 2.730 1.077 4.026 11.806 5.803 301 313 594 626 256 272 5.106646e+08 3.024979e+05 1.635825e+11 0.00000 1 104.H;103.C;104.N 0 0 0 253 488.566 612.348 148.256 0.005 0.041 0.015 7.676 176.547 124.277 2662.472 2648.343 798.573 0.800 2.673 1.044 4.357 11.561 5.621 482 494 596 628 140 156 6.995164e+08 3.061575e+05 2.265669e+11 0.00000 1 118.H;117.C;118.N 0 0 0 256 450.681 613.092 244.609 0.080 0.555 0.351 7.934 176.531 117.877 2456.017 2651.563 1317.575 0.842 2.600 1.111 4.590 11.243 5.982 447 453 605 621 240 248 4.258777e+07 3.043343e+05 5.228339e+09 0.00000 1 77.H;76.C;77.N 0 0 0 257 227.925 613.278 305.613 0.007 0.082 0.041 9.451 176.527 113.825 1242.092 2652.368 1646.168 0.804 2.680 1.052 4.380 11.592 5.668 221 233 597 629 297 313 3.240748e+08 3.024992e+05 1.095856e+11 0.00000 1 65.H;64.C;65.N 0 0 0 266 397.084 616.257 181.919 2.000 0.006 0.002 8.299 176.463 122.041 2163.939 2665.248 979.899 0.580 2.605 1.086 3.163 11.265 5.850 393 401 600 632 173 189 3.849211e+09 3.019731e+05 8.266161e+11 0.00000 1 5.H;4.C;5.N 0 0 0 269 386.218 615.884 361.995 0.001 0.011 0.004 8.373 176.471 110.080 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19.H;18.C;19.N 0 0 0 367 297.821 641.105 317.597 0.008 0.071 0.039 8.975 175.929 113.029 1622.994 2772.714 1710.718 0.843 2.676 1.067 4.592 11.575 5.747 291 303 625 657 309 325 3.537670e+08 3.031485e+05 1.220174e+11 0.00000 1 152.H;151.C;152.N 0 0 0 368 166.693 641.896 137.025 0.012 0.109 0.033 9.868 175.912 125.023 908.403 2776.136 738.077 0.812 2.749 1.047 4.424 11.890 5.642 160 172 625 657 129 145 2.371253e+08 3.011639e+05 8.281439e+10 0.00000 1 112.H;111.C;112.N 0 0 0 373 382.254 643.850 131.108 0.002 0.021 0.008 8.400 175.870 125.416 2083.117 2784.588 706.207 0.689 2.600 1.069 3.753 11.246 5.759 376 388 627 659 123 139 1.156519e+09 3.032732e+05 3.337592e+11 0.00000 1 36.H;35.C;36.N 0 0 0 376 456.701 644.129 326.600 0.002 0.022 0.012 7.893 175.864 112.431 2488.826 2785.796 1759.213 0.745 2.671 1.082 4.060 11.551 5.826 450 462 628 660 318 334 1.176380e+09 3.056454e+05 3.883294e+11 0.00000 1 20.H;19.C;20.N 0 0 0 377 560.370 645.060 245.121 0.012 0.075 0.026 7.187 175.844 117.843 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3.886631e+07 3.048704e+05 3.000199e+09 0.00000 1 145.H;;145.N 0 0 0 401 495.027 655.483 355.325 0.004 0.074 0.028 7.632 175.620 110.523 2697.681 2834.900 1913.940 0.744 2.732 1.066 4.052 11.816 5.744 489 501 639 671 347 363 4.372100e+08 3.018577e+05 1.397398e+11 0.00000 1 155.H;154.C;155.N 0 0 0 403 347.599 655.856 118.462 0.003 0.027 0.018 8.636 175.612 126.256 1894.267 2836.510 638.088 0.765 2.589 1.069 4.169 11.196 5.758 341 353 639 671 110 126 8.943155e+08 3.077268e+05 2.772050e+11 0.00000 1 14.H;13.C;14.N 0 0 0 404 478.434 656.274 358.095 0.005 0.038 0.012 7.745 175.603 110.339 2607.257 2838.321 1928.861 0.813 2.653 1.033 4.432 11.473 5.563 472 484 640 672 350 366 7.214948e+08 3.069281e+05 2.321296e+11 0.00000 1 99.H;98.C;99.N 0 0 0 407 275.795 657.438 204.713 0.007 0.067 0.025 9.125 175.578 120.527 1502.962 2843.352 1102.676 0.889 2.658 1.041 4.846 11.497 5.606 269 281 641 673 196 212 4.455971e+08 3.021483e+05 1.557085e+11 0.00000 1 66.H;65.C;66.N 0 0 0 408 292.681 656.786 244.519 0.009 0.079 0.048 9.010 175.592 117.883 1594.987 2840.535 1317.088 0.848 2.623 1.055 4.621 11.346 5.685 286 298 640 672 236 252 3.172160e+08 3.047254e+05 1.080940e+11 0.00000 1 153.H;152.C;153.N 0 0 0 411 426.452 658.554 242.562 0.151 0.239 0.307 8.099 175.554 118.013 2323.981 2848.182 1306.546 1.219 1.877 1.171 6.641 8.117 6.305 419 433 647 669 235 249 7.486113e+07 3.223607e+05 2.666502e+10 0.00000 1 131.H;130.C;131.N 0 0 0 413 404.867 657.810 322.445 0.002 0.025 0.015 8.246 175.570 112.707 2206.350 2844.962 1736.831 0.785 2.593 1.072 4.280 11.215 5.772 398 410 641 673 314 330 9.682474e+08 3.033508e+05 3.085212e+11 0.00000 1 32.H;31.C;32.N 0 0 0 417 292.828 659.159 177.569 0.006 0.064 0.039 9.009 175.541 122.330 1595.787 2850.799 956.463 0.763 2.643 1.075 4.157 11.432 5.790 286 298 643 675 169 185 3.826554e+08 3.036292e+05 1.234171e+11 0.00000 1 103.H;102.C;103.N 0 0 0 418 424.544 658.554 266.048 0.019 0.099 0.026 8.112 175.554 116.453 2313.579 2848.182 1433.053 1.013 2.639 1.029 5.519 11.412 5.542 416 432 642 674 258 274 3.034634e+08 3.025010e+05 1.347987e+11 0.00000 1 79.H;78.C;79.N 0 0 0 424 393.707 661.067 264.828 0.003 0.018 0.007 8.322 175.500 116.534 2145.534 2859.050 1426.484 0.895 2.502 1.039 4.877 10.821 5.597 387 399 645 677 256 272 1.208946e+09 3.017123e+05 3.949011e+11 0.00000 1 41.H;40.C;41.N 0 0 0 437 455.233 664.976 118.131 0.006 0.048 0.017 7.903 175.416 126.278 2480.823 2875.955 636.304 0.825 2.708 1.052 4.496 11.712 5.667 449 461 648 680 110 126 5.216150e+08 3.015324e+05 1.770678e+11 0.00000 1 163.H;162.C;163.N 0 0 0 441 435.410 667.721 100.697 0.020 0.100 0.040 8.038 175.357 127.436 2372.795 2887.828 542.397 0.995 2.714 1.031 5.421 11.738 5.555 427 443 651 683 92 108 2.791875e+08 3.040997e+05 1.171168e+11 0.00000 1 161.H;160.C;161.N 0 0 0 442 408.538 668.233 183.320 0.008 0.039 0.017 8.221 175.346 121.948 2226.355 2890.042 987.441 0.955 2.665 1.041 5.204 11.524 5.605 400 416 652 684 175 191 6.773694e+08 3.052482e+05 2.772840e+11 0.00000 1 28.H;27.C;28.N 0 0 0 444 324.986 669.257 186.827 0.006 0.085 0.030 8.790 175.324 121.715 1771.034 2894.469 1006.336 0.814 2.711 1.064 4.436 11.725 5.733 318 330 653 685 178 194 3.157508e+08 2.994302e+05 1.087373e+11 0.00000 1 127.H;126.C;127.N 0 0 0 448 325.720 671.072 126.441 0.015 0.097 0.053 8.785 175.285 125.726 1775.035 2902.318 681.068 0.976 2.775 1.063 5.319 12.001 5.728 317 333 653 689 118 134 2.748593e+08 3.034377e+05 1.256717e+11 0.00000 1 159.H;158.C;159.N 0 0 0 449 353.914 672.049 178.984 0.001 0.022 0.008 8.593 175.264 122.236 1928.676 2906.544 964.086 0.707 2.643 1.063 3.851 11.429 5.724 347 359 656 688 170 186 1.053845e+09 2.996128e+05 3.126932e+11 0.00000 1 23.H;22.C;23.N 0 0 0 451 441.577 672.282 284.626 0.003 0.016 0.009 7.996 175.259 115.219 2406.404 2907.551 1533.123 0.814 2.555 1.057 4.438 11.048 5.691 435 447 656 688 276 292 1.563556e+09 3.092013e+05 4.930202e+11 0.00000 1 38.H;37.C;38.N 0 0 0 455 516.465 674.143 152.803 0.008 0.054 0.020 7.486 175.219 123.975 2814.513 2915.601 823.064 0.813 2.656 1.036 4.432 11.487 5.581 510 522 658 690 144 160 4.734226e+08 3.067646e+05 1.564197e+11 0.00000 1 80.H;;80.N 0 0 0 458 339.670 675.120 129.437 0.018 0.107 0.058 8.690 175.198 125.527 1851.055 2919.827 697.206 0.998 2.740 1.054 5.439 11.850 5.675 331 347 659 691 121 137 2.473118e+08 3.030651e+05 1.081962e+11 0.00000 1 122.H;121.C;122.N 0 0 0 464 558.755 678.563 371.434 0.029 0.626 0.368 7.198 175.124 109.453 3044.974 2934.719 2000.711 0.588 2.717 1.194 3.207 11.752 6.433 556 560 668 688 366 376 5.206984e+07 3.089250e+05 6.243057e+09 0.00000 1 90.HD21;;90.ND2 0 0 0 474 392.386 681.123 352.570 0.001 0.008 0.005 8.331 175.069 110.706 2138.332 2945.788 1899.100 0.676 2.523 1.079 3.683 10.913 5.810 386 398 665 697 344 360 2.873630e+09 3.081147e+05 7.771657e+11 0.00000 1 44.H;43.C;44.N 0 0 0 478 472.267 682.565 341.429 0.005 0.072 0.029 7.787 175.038 111.446 2573.648 2952.026 1839.090 0.754 2.745 1.064 4.107 11.870 5.733 466 478 666 698 333 349 5.042574e+08 3.059608e+05 1.665237e+11 0.00000 1 111.H;110.C;111.N 0 0 0 489 614.554 686.986 284.942 0.012 0.082 0.025 6.818 174.943 115.198 3349.056 2971.145 1534.826 0.851 2.724 1.034 4.636 11.779 5.572 608 620 670 702 276 292 3.094871e+08 3.029608e+05 1.094452e+11 0.00000 1 109.H;108.C;109.N 0 0 0 492 412.943 690.755 287.547 0.017 0.340 0.132 8.191 174.862 115.025 2250.362 2987.446 1548.855 0.832 2.846 1.076 4.531 12.307 5.796 406 418 672 708 280 294 1.368624e+08 3.106458e+05 5.248129e+10 0.00000 1 139.H;138.C;139.N 0 0 0 493 290.919 690.569 95.412 0.005 0.070 0.032 9.022 174.866 127.787 1585.384 2986.641 513.933 0.797 2.661 1.058 4.344 11.510 5.699 284 296 674 706 87 103 4.299276e+08 3.032292e+05 1.427459e+11 0.00000 1 151.H;150.C;151.N 0 0 0 494 431.298 691.406 159.713 0.009 0.090 0.037 8.066 174.848 123.516 2350.389 2990.264 860.286 0.825 2.583 1.046 4.495 11.171 5.636 425 437 675 707 151 167 3.053443e+08 3.039029e+05 1.029587e+11 0.00000 1 113.H;112.C;113.N 0 0 0 500 379.611 690.801 354.813 0.002 0.016 0.006 8.418 174.861 110.557 2068.713 2987.647 1911.183 0.794 2.541 1.046 4.325 10.990 5.634 373 385 674 706 346 362 1.509661e+09 3.058179e+05 4.624316e+11 0.00000 1 39.H;38.C;39.N 0 0 0 502 441.871 691.592 284.972 0.049 0.124 0.245 7.994 174.844 115.196 2408.004 2991.069 1534.988 0.785 1.117 1.169 4.279 4.831 6.296 439 443 688 694 281 287 4.202466e+07 3.123562e+05 1.453016e+09 0.00000 1 119.H;;119.N 0 0 0 503 404.720 692.244 460.727 0.010 0.078 0.033 8.247 174.830 103.522 2205.550 2993.886 2481.679 0.847 2.664 1.049 4.616 11.522 5.650 398 410 676 708 452 468 3.325392e+08 3.032975e+05 1.136457e+11 0.00000 1 120.H;119.C;120.N 0 0 0 507 385.925 694.198 244.097 0.001 0.016 0.006 8.375 174.788 117.911 2103.122 3002.338 1314.818 0.740 2.539 1.062 4.031 10.980 5.721 379 391 678 710 236 252 1.398085e+09 3.000236e+05 4.124329e+11 0.00000 1 42.H;41.C;42.N 0 0 0 514 399.140 695.827 248.674 0.001 0.014 0.008 8.285 174.753 117.607 2175.142 3009.382 1339.470 0.840 2.517 1.063 4.577 10.886 5.726 393 405 679 711 240 256 1.549734e+09 3.013852e+05 5.057862e+11 0.00000 1 43.H;42.C;43.N 0 0 0 515 485.188 695.920 465.334 0.009 0.073 0.036 7.699 174.751 103.216 2644.067 3009.785 2506.494 0.878 2.656 1.047 4.786 11.487 5.639 479 491 679 711 457 473 3.316490e+08 3.019686e+05 1.159171e+11 0.00000 1 148.H;147.C;148.N 0 0 0 525 413.677 701.457 383.223 0.001 0.008 0.003 8.186 174.632 108.670 2254.363 3033.733 2064.207 0.675 2.630 1.078 3.681 11.373 5.809 407 419 685 717 375 391 3.846886e+09 3.052278e+05 1.067723e+12 0.00000 1 45.H;44.C;45.N 0 0 0 534 447.891 702.807 210.419 0.003 0.035 0.021 7.953 174.603 120.148 2440.813 3039.569 1133.410 0.779 2.633 1.082 4.244 11.386 5.828 441 453 686 718 202 218 7.113853e+08 3.024567e+05 2.306644e+11 0.00000 1 27.H;26.C;27.N 0 0 0 540 324.252 704.622 189.598 0.003 0.039 0.019 8.795 174.564 121.531 1767.033 3047.418 1021.257 0.765 2.597 1.057 4.167 11.230 5.693 318 330 688 720 181 197 7.022763e+08 3.038571e+05 2.193854e+11 0.00000 1 34.H;33.C;34.N 0 0 0 543 465.071 705.552 301.518 0.006 0.082 0.044 7.836 174.544 114.097 2534.438 3051.443 1624.110 0.820 2.703 1.099 4.467 11.689 5.922 459 471 689 721 293 309 3.788958e+08 3.038226e+05 1.356134e+11 0.00000 1 55.H;54.C;55.N 0 0 0 544 302.960 706.297 306.893 0.004 0.059 0.018 8.940 174.528 113.740 1651.002 3054.663 1653.061 0.790 2.673 1.052 4.303 11.561 5.668 296 308 690 722 298 314 4.572431e+08 2.996332e+05 1.511746e+11 0.00000 1 81.H;80.C;81.N 0 0 0 546 359.347 707.274 230.066 0.076 0.298 0.099 8.556 174.507 118.843 1958.284 3058.889 1239.238 1.194 2.542 1.037 6.506 10.995 5.587 349 369 693 721 224 236 7.940293e+07 3.011794e+05 3.809834e+10 0.00000 1 73.H;72.C;73.N 0 0 0 549 481.077 709.414 236.856 0.007 0.093 0.027 7.727 174.461 118.392 2621.661 3068.147 1275.811 0.861 2.670 1.040 4.689 11.549 5.601 475 487 693 725 228 244 3.097102e+08 3.001431e+05 1.083754e+11 0.00000 1 129.H;128.C;129.N 0 0 0 551 473.148 709.880 118.221 0.008 0.079 0.028 7.781 174.451 126.272 2578.450 3070.159 636.791 0.861 2.790 1.036 4.690 12.067 5.581 467 479 691 727 110 126 3.395548e+08 3.008721e+05 1.259982e+11 0.00000 1 78.H;77.C;78.N 0 0 0 555 413.531 712.392 186.120 0.003 0.032 0.011 8.187 174.397 121.762 2253.563 3081.026 1002.525 0.697 2.558 1.092 3.798 11.062 5.880 407 419 696 728 178 194 8.523091e+08 3.085576e+05 2.569878e+11 0.00000 1 100.H;99.C;100.N 0 0 0 556 410.887 712.811 199.278 0.001 0.013 0.007 8.205 174.388 120.888 2239.159 3082.838 1073.401 0.685 2.532 1.100 3.734 10.952 5.926 404 416 696 728 191 207 1.701941e+09 3.012410e+05 4.784051e+11 0.00000 1 46.H;45.C;46.N 0 0 0 567 237.910 715.789 142.791 0.004 0.040 0.016 9.383 174.324 124.640 1296.507 3095.717 769.136 0.802 2.610 1.045 4.368 11.290 5.631 231 243 699 731 134 150 6.106066e+08 3.006055e+05 1.972562e+11 0.00000 1 25.H;24.C;25.N 0 0 0 570 419.845 717.185 218.278 0.001 0.014 0.006 8.144 174.294 119.626 2287.972 3101.755 1175.741 0.594 2.887 1.107 3.236 12.486 5.961 415 423 699 735 210 226 2.079384e+09 3.039358e+05 5.374505e+11 0.00000 1 49.H;48.C;49.N 0 0 0 582 402.077 723.746 234.056 0.002 0.027 0.009 8.265 174.153 118.578 2191.146 3130.131 1260.728 0.738 2.634 1.052 4.022 11.392 5.668 396 408 707 739 226 242 9.104638e+08 2.997797e+05 2.786799e+11 0.00000 1 102.H;101.C;102.N 0 0 0 583 327.482 725.235 149.024 0.003 0.023 0.008 8.773 174.121 124.226 1784.637 3136.571 802.709 0.745 2.611 1.053 4.061 11.291 5.673 321 333 709 741 141 157 1.097447e+09 3.061515e+05 3.264518e+11 0.00000 1 13.H;12.C;13.N 0 0 0 588 412.209 728.586 302.406 0.011 0.116 0.046 8.196 174.049 114.038 2246.361 3151.061 1628.895 0.896 2.686 1.053 4.882 11.615 5.670 406 418 712 744 294 310 2.964572e+08 3.047040e+05 1.062366e+11 0.00000 1 64.H;63.C;64.N 0 0 0 591 237.323 729.609 273.952 0.004 0.041 0.011 9.387 174.027 115.928 1293.306 3155.488 1475.627 0.759 2.622 1.044 4.136 11.338 5.621 231 243 713 745 265 281 7.021699e+08 3.045011e+05 2.136508e+11 0.00000 1 33.H;32.C;33.N 0 0 0 599 230.274 736.450 88.878 0.010 0.117 0.032 9.435 173.880 128.221 1254.896 3185.072 478.738 0.852 2.721 1.040 4.644 11.766 5.602 224 236 720 752 80 96 2.612237e+08 3.009859e+05 9.203828e+10 0.00000 1 62.H;61.C;62.N 0 0 0 609 295.324 739.381 196.674 0.007 0.073 0.031 8.992 173.817 121.061 1609.390 3197.750 1059.371 0.822 2.657 1.049 4.478 11.491 5.652 289 301 723 755 188 204 3.893121e+08 3.036654e+05 1.283939e+11 0.00000 1 71.H;70.C;71.N 0 0 0 612 170.217 745.105 143.318 0.012 0.088 0.041 9.844 173.694 124.605 927.608 3222.504 771.974 0.909 2.666 1.040 4.953 11.530 5.602 162 178 729 761 135 151 2.787736e+08 3.023504e+05 1.108436e+11 0.00000 1 157.H;156.C;157.N 0 0 0 613 578.579 746.222 231.602 0.006 0.055 0.027 7.063 173.670 118.741 3153.003 3227.334 1247.510 0.763 2.702 1.046 4.160 11.687 5.635 572 584 730 762 223 239 5.057096e+08 3.092938e+05 1.598063e+11 0.00000 1 121.H;120.C;121.N 0 0 0 614 394.588 746.454 232.911 0.002 0.018 0.005 8.316 173.665 118.654 2150.335 3228.340 1254.565 0.765 2.543 1.038 4.169 10.997 5.591 388 400 730 762 224 240 1.591642e+09 3.064091e+05 4.711901e+11 0.00000 1 40.H;39.C;40.N 0 0 0 618 417.055 752.085 183.756 0.001 0.018 0.008 8.163 173.544 121.919 2272.768 3252.691 989.793 0.751 2.635 1.062 4.092 11.398 5.722 411 423 736 768 175 191 1.284790e+09 3.005382e+05 4.671052e+11 0.00000 1 51.H;50.C;51.N 0 0 0 625 442.018 761.438 105.815 0.012 0.122 0.037 7.993 173.343 127.096 2408.804 3293.142 569.969 0.969 2.699 1.032 5.282 11.673 5.557 434 450 745 777 97 113 2.452322e+08 2.997455e+05 1.055464e+11 0.00000 1 61.H;60.C;61.N 0 0 0 629 425.278 770.325 180.233 0.003 0.041 0.016 8.107 173.152 122.153 2317.580 3331.580 970.817 0.722 2.667 1.077 3.933 11.533 5.799 419 431 754 786 172 188 6.684416e+08 3.029803e+05 2.123489e+11 0.00000 1 145.H;144.C;145.N 0 0 0 631 506.774 771.256 220.521 0.001 0.018 0.011 7.552 173.132 119.477 2761.699 3335.605 1187.824 0.685 2.612 1.072 3.734 11.296 5.777 500 512 755 787 212 228 1.443432e+09 3.059569e+05 4.079285e+11 0.00000 1 21.H;20.C;21.N 0 0 0 633 199.291 772.140 209.049 0.009 0.073 0.024 9.646 173.113 120.239 1086.050 3339.429 1126.031 0.895 2.641 1.055 4.876 11.422 5.681 193 205 756 788 201 217 3.270358e+08 3.000312e+05 1.184087e+11 0.00000 1 59.H;58.C;59.N 0 0 0 634 580.928 773.815 193.949 0.002 0.022 0.007 7.047 173.077 121.242 3165.807 3346.674 1044.693 0.805 2.621 1.043 4.387 11.337 5.617 574 586 757 789 185 201 1.108988e+09 2.993622e+05 3.571485e+11 0.00000 1 31.H;30.C;31.N 0 0 0 635 251.272 773.769 267.990 0.012 0.086 0.026 9.292 173.078 116.324 1369.326 3346.472 1443.514 0.914 2.671 1.036 4.981 11.553 5.580 243 259 757 789 259 275 3.001408e+08 3.009226e+05 1.197669e+11 0.00000 1 58.H;57.C;58.N 0 0 0 636 439.374 776.095 260.508 0.002 0.017 0.012 8.011 173.028 116.821 2394.400 3356.535 1403.210 0.730 2.589 1.066 3.977 11.197 5.741 433 445 760 792 252 268 1.408097e+09 3.088666e+05 4.090727e+11 0.00000 1 15.H;14.C;15.N 0 0 0 637 363.458 775.770 303.460 0.023 0.106 0.056 8.528 173.035 113.968 1980.690 3355.126 1634.571 1.047 2.753 1.047 5.703 11.908 5.640 355 371 757 793 295 311 2.658185e+08 3.055636e+05 1.244034e+11 0.00000 1 126.H;125.C;126.N 0 0 0 638 418.523 779.864 167.737 0.008 0.046 0.025 8.153 172.947 122.983 2280.770 3372.836 903.509 0.849 2.474 1.088 4.624 10.699 5.862 412 424 763 795 159 175 4.666973e+08 3.047367e+05 1.638125e+11 0.00000 1 146.H;145.C;146.N 0 0 0 642 426.893 784.425 172.435 0.006 0.073 0.052 8.096 172.849 122.671 2326.382 3392.558 928.810 0.745 2.361 1.131 4.062 10.212 6.093 420 432 770 798 164 180 3.174299e+08 3.042074e+05 1.056795e+11 0.00000 1 68.H;;68.N 0 0 0 643 538.198 784.425 249.337 0.001 0.025 0.011 7.338 172.849 117.563 2932.944 3392.558 1343.038 0.690 2.645 1.064 3.758 11.438 5.730 532 544 768 800 241 257 1.167173e+09 3.035678e+05 3.314067e+11 0.00000 1 11.H;10.C;11.N 0 0 0 646 330.125 793.638 79.228 0.007 0.093 0.031 8.755 172.651 128.862 1799.041 3432.405 426.757 0.823 2.719 1.046 4.484 11.761 5.637 324 336 777 809 71 87 3.172209e+08 3.012827e+05 1.106723e+11 0.00000 1 160.H;159.C;160.N 0 0 0 650 414.705 806.481 77.617 0.004 0.051 0.022 8.179 172.375 128.969 2259.964 3487.950 418.080 0.797 2.607 1.054 4.345 11.275 5.679 408 420 790 822 69 85 6.028339e+08 3.043380e+05 1.932169e+11 0.00000 1 26.H;25.C;26.N 0 0 0 651 310.743 812.902 228.079 0.005 0.055 0.017 8.887 172.237 118.975 1693.413 3515.722 1228.534 0.758 2.755 1.053 4.130 11.916 5.673 304 316 796 828 220 236 4.700473e+08 3.009719e+05 1.536443e+11 0.00000 1 72.H;71.C;72.N 0 0 0 652 422.635 817.090 197.306 0.009 0.061 0.029 8.125 172.147 121.019 2303.176 3533.834 1062.777 0.829 2.654 1.066 4.517 11.478 5.740 416 428 801 833 189 205 4.062995e+08 3.057586e+05 1.389261e+11 0.00000 1 56.H;55.C;56.N 0 0 0 653 324.252 835.052 136.001 0.016 0.093 0.030 8.795 171.761 125.091 1767.033 3611.516 732.563 0.972 2.662 1.032 5.297 11.514 5.559 316 332 819 851 128 144 2.563421e+08 3.004353e+05 1.068174e+11 0.00000 1 60.H;59.C;60.N 0 0 0 655 442.311 864.740 224.496 0.004 0.046 0.027 7.991 171.123 119.213 2410.405 3739.912 1209.233 0.769 2.678 1.068 4.188 11.583 5.755 436 448 848 880 216 232 5.990904e+08 3.060217e+05 1.926213e+11 0.00000 1 124.H;123.C;124.N 0 0 0 656 316.616 879.863 263.865 0.005 0.037 0.014 8.847 170.798 116.598 1725.421 3805.318 1421.294 0.837 2.600 1.035 4.560 11.246 5.573 310 322 863 895 255 271 6.314861e+08 3.027401e+05 2.051100e+11 0.00000 1 24.H;23.C;24.N 0 0 0 658 411.622 974.091 166.066 0.011 0.072 0.023 8.200 168.773 123.094 2243.160 4212.845 894.507 0.897 2.682 1.042 4.887 11.601 5.613 405 417 958 990 158 174 3.424320e+08 3.017979e+05 1.203833e+11 0.00000 1 156.H;155.C;156.N 0 0 0 709 595.819 437.727 333.284 2.000 2.000 2.000 6.946 180.300 111.987 3246.955 1893.126 1795.218 4.143 15.686 31.766 22.580 67.839 171.106 594 596 436 438 332 334 1.048023e+06 0.000000e+00 6.638980e+07 0.00000 1 129.HE22;;129.NE2 0 0 0 710 667.975 437.007 349.228 2.000 2.000 2.000 6.454 180.315 110.928 3640.174 1890.013 1881.096 5.157 11.365 20.474 28.106 49.154 110.280 666 668 436 438 348 350 2.304028e+06 0.000000e+00 6.925724e+07 0.00000 1 75.HE21;;75.NE2 0 0 0 712 603.861 446.850 347.075 2.000 2.000 2.000 6.891 180.104 111.071 3290.782 1932.583 1869.500 3.294 9.308 18.534 17.949 40.258 99.834 602 604 445 447 346 348 3.926516e+06 0.000000e+00 1.336031e+08 0.00000 1 109.HE21;;109.NE2 0 0 0 713 609.603 412.249 326.796 2.000 2.000 2.000 6.852 180.847 112.418 3322.075 1782.937 1760.266 3.579 11.938 16.874 19.502 51.629 90.890 608 610 411 413 325 327 1.653318e+07 0.000000e+00 4.644080e+08 0.00000 1 66.HE21;;66.NE2 0 0 0 714 615.399 454.761 333.691 2.000 2.000 2.000 6.812 179.934 111.960 3353.660 1966.797 1797.407 2.542 10.803 13.513 13.853 46.720 72.787 614 616 453 455 332 334 1.020140e+07 0.000000e+00 3.267754e+08 0.00000 1 94.HE21;;94.NE2 0 0 0 715 635.495 528.844 330.650 2.000 2.000 2.000 6.676 178.342 112.162 3463.175 2287.197 1781.026 2.649 10.384 14.334 14.436 44.911 77.210 634 636 527 529 329 331 1.157743e+07 0.000000e+00 3.028832e+08 0.00000 1 30.HD22;;30.ND2 0 0 0 718 619.701 424.375 327.127 2.000 2.000 2.000 6.783 180.587 112.396 3377.103 1835.381 1762.050 3.084 10.988 17.781 16.809 47.523 95.777 618 620 423 425 326 328 1.566978e+07 0.000000e+00 4.529340e+08 0.00000 1 49.HE22;;49.NE2 0 0 0 719 648.233 408.939 316.678 2.000 2.000 2.000 6.589 180.918 113.090 3532.589 1768.620 1705.771 4.474 24.213 17.271 24.379 104.720 93.029 647 649 407 409 315 317 2.051822e+06 0.000000e+00 8.478861e+07 0.00000 1 33.HE22;;33.NE2 0 0 0 720 331.892 617.516 100.321 2.000 2.000 2.000 8.743 176.436 127.461 1808.670 2670.693 540.374 4.151 47.266 5.972 22.623 204.420 32.170 330 332 616 618 99 101 1.407960e+07 0.000000e+00 3.049059e+08 0.00000 1 114.H;;114.N 0 0 0 721 612.118 547.127 213.778 2.000 2.000 2.000 6.835 177.949 119.925 3335.777 2366.271 1151.502 4.868 12.125 6.283 26.527 52.441 33.842 611 613 546 548 212 214 3.360383e+08 0.000000e+00 7.831607e+09 0.00000 1 141.H;140.C;141.N 0 0 0 722 611.934 615.614 237.048 2.000 2.000 2.000 6.836 176.477 118.379 3334.775 2662.468 1276.846 7.773 11.212 6.632 42.357 48.492 35.721 610 612 614 616 236 238 1.894715e+07 0.000000e+00 4.415803e+08 0.00000 1 75.H;74.C;75.N 0 0 0 ; loop_ _Spectral_dim.ID _Spectral_dim.Axis_code _Spectral_dim.Spectrometer_frequency _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Under_sampling_type _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Value_first_point _Spectral_dim.Absolute_peak_positions _Spectral_dim.Acquisition _Spectral_dim.Center_frequency_offset _Spectral_dim.Encoding_code _Spectral_dim.Encoded_reduced_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 . . H 1 HN . 'not observed' 14 ppm . . . 4.76 . . 31080 4 2 . . C 13 CO . 'not observed' 22 ppm . . . 176 . . 31080 4 3 . . N 15 N . 'not observed' 34 ppm . . . 117 . . 31080 4 stop_ save_ save_spectral_peak_list_6 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_list_6 _Spectral_peak_list.Entry_ID 31080 _Spectral_peak_list.ID 5 _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 1 _Spectral_peak_list.Experiment_name '2D [15N,1H] HSQC' _Spectral_peak_list.Experiment_class . _Spectral_peak_list.Experiment_type . _Spectral_peak_list.Number_of_spectral_dimensions 2 _Spectral_peak_list.Chemical_shift_list . _Spectral_peak_list.Assigned_chem_shift_list_ID . _Spectral_peak_list.Assigned_chem_shift_list_label . _Spectral_peak_list.Details . _Spectral_peak_list.Text_data_format text _Spectral_peak_list.Text_data ; REMARK File written by CcpNmrFormat converter. DATA X_AXIS 1H 1 1024 11.740ppm 4.773ppm DATA Y_AXIS 15N 1 512 133.082ppm 101.148ppm VARS INDEX X_AXIS Y_AXIS DX DY X_PPM Y_PPM X_HZ Y_HZ XW YW XW_HZ YW_HZ X1 X3 Y1 Y3 HEIGHT DHEIGHT VOL PCHI2 TYPE ASS CLUSTID MEMCNT TROUBLE FORMAT %5d %9.3f %9.3f %6.3f %6.3f %8.3f %8.3f %9.3f %9.3f %7.3f %7.3f %8.3f %8.3f %4d %4d %4d %4d %13e %13e %13e %.5f %d %s %4d %4d %4d 1 259.136 11.005 2.000 2.000 9.982 132.456 1412.181 55.772 5.235 4.600 28.529 23.312 258 260 10 12 4.742212e+07 0.000000e+00 3.627918e+08 0.00000 1 73.HE1;73.NE1 0 0 0 2 465.483 16.773 2.000 2.000 8.577 132.096 2536.683 85.001 4.834 4.735 26.342 23.994 464 466 15 17 4.924518e+07 0.000000e+00 3.755024e+08 0.00000 1 116.H;116.N 0 0 0 3 188.991 62.167 2.000 2.000 10.460 129.259 1029.921 315.047 4.832 4.200 26.332 21.283 187 189 61 63 4.631720e+07 0.000000e+00 3.456612e+08 0.00000 1 11.HE1;11.NE1 0 0 0 4 514.964 67.743 2.000 2.000 8.240 128.911 2806.331 343.305 5.212 4.515 28.403 22.883 513 515 66 68 5.733721e+07 0.000000e+00 4.385254e+08 0.00000 1 26.H;26.N 0 0 0 5 429.379 69.132 2.000 2.000 8.823 128.824 2339.929 350.345 5.906 4.794 32.185 24.294 428 430 68 70 3.281552e+07 0.000000e+00 2.563896e+08 0.00000 1 160.H;160.N 0 0 0 6 315.817 72.017 2.000 2.000 9.596 128.644 1721.063 364.965 6.141 4.147 33.465 21.018 314 316 71 73 5.099070e+07 0.000000e+00 3.901904e+08 0.00000 1 34.HE1;34.NE1 0 0 0 7 329.359 79.470 2.000 2.000 9.504 128.178 1794.866 402.736 6.159 4.912 33.565 24.895 328 330 78 80 3.000107e+07 0.000000e+00 2.366298e+08 0.00000 1 62.H;62.N 0 0 0 8 390.321 86.555 2.000 2.000 9.089 127.735 2127.082 438.641 5.509 4.793 30.024 24.288 389 391 85 87 4.220556e+07 0.000000e+00 3.285139e+08 0.00000 1 151.H;151.N 0 0 0 9 367.118 89.735 2.000 2.000 9.247 127.536 2000.635 454.756 6.119 4.798 33.348 24.317 366 368 88 90 3.178005e+07 0.000000e+00 2.491767e+08 0.00000 1 150.H;150.N 0 0 0 10 432.557 90.792 2.000 2.000 8.801 127.470 2357.247 460.117 6.443 4.799 35.114 24.322 431 433 89 91 3.254642e+07 0.000000e+00 2.558613e+08 0.00000 1 114.H;114.N 0 0 0 11 534.852 92.159 2.000 2.000 8.105 127.385 2914.711 467.044 6.477 4.916 35.296 24.912 533 535 91 93 3.354058e+07 0.000000e+00 2.637154e+08 0.00000 1 161.H;161.N 0 0 0 12 541.601 97.433 2.000 2.000 8.059 127.055 2951.492 493.771 7.407 5.147 40.368 26.083 540 542 96 98 2.358900e+07 0.000000e+00 1.887123e+08 0.00000 1 61.H;61.N 0 0 0 13 446.807 110.911 2.000 2.000 8.704 126.213 2434.906 562.073 4.989 4.581 27.188 23.215 445 447 109 111 6.670682e+07 0.000000e+00 5.070780e+08 0.00000 1 14.H;14.N 0 0 0 14 554.805 110.582 2.000 2.000 7.969 126.234 3023.448 560.406 5.480 4.662 29.861 23.627 553 555 109 111 4.721356e+07 0.000000e+00 3.648497e+08 0.00000 1 163.H;163.N 0 0 0 15 572.494 110.612 2.000 2.000 7.848 126.232 3119.846 560.557 6.149 4.754 33.512 24.095 571 573 109 111 3.785537e+07 0.000000e+00 2.969908e+08 0.00000 1 78.H;78.N 0 0 0 16 424.968 119.466 2.000 2.000 8.853 125.678 2315.892 605.428 6.726 5.206 36.653 26.382 423 425 118 120 2.666365e+07 0.000000e+00 2.126585e+08 0.00000 1 159.H;159.N 0 0 0 17 438.987 122.616 2.000 2.000 8.757 125.482 2392.290 621.393 7.145 5.199 38.934 26.346 437 439 121 123 2.517258e+07 0.000000e+00 2.007496e+08 0.00000 1 122.H;122.N 0 0 0 18 481.266 124.162 2.000 2.000 8.470 125.385 2622.689 629.227 4.392 4.460 23.936 22.601 480 482 123 125 8.556748e+07 0.000000e+00 6.348503e+08 0.00000 1 36.H;36.N 0 0 0 20 423.811 129.748 2.000 2.000 8.861 125.036 2309.584 657.537 6.827 4.931 37.203 24.988 422 424 128 130 2.842709e+07 0.000000e+00 2.256684e+08 0.00000 1 60.H;60.N 0 0 0 21 265.755 130.723 2.000 2.000 9.937 124.975 1448.248 662.476 5.949 5.337 32.421 27.044 264 266 129 131 2.757605e+07 0.000000e+00 2.168019e+08 0.00000 1 112.H;112.N 0 0 0 22 469.944 131.025 2.000 2.000 8.547 124.956 2560.992 664.005 4.794 4.346 26.125 22.026 468 470 130 132 9.923588e+07 0.000000e+00 7.438915e+08 0.00000 1 7.H;7.N 0 0 0 23 269.319 137.241 2.000 2.000 9.913 124.568 1467.669 695.508 6.673 5.109 36.366 25.893 268 270 136 138 2.917092e+07 0.000000e+00 2.318322e+08 0.00000 1 157.H;157.N 0 0 0 24 336.889 136.605 2.000 2.000 9.453 124.607 1835.897 692.283 5.344 4.467 29.125 22.638 335 337 135 137 5.660258e+07 0.000000e+00 4.338726e+08 0.00000 1 25.H;25.N 0 0 0 25 426.878 143.150 2.000 2.000 8.840 124.198 2326.298 725.454 4.613 4.577 25.138 23.193 425 427 142 144 8.352458e+07 0.000000e+00 6.266919e+08 0.00000 1 13.H;13.N 0 0 0 26 479.570 143.445 2.000 2.000 8.481 124.180 2613.451 726.948 4.440 4.514 24.195 22.874 478 480 142 144 8.448380e+07 0.000000e+00 6.309340e+08 0.00000 1 22.H;22.N 0 0 0 27 587.926 142.544 2.000 2.000 7.743 124.236 3203.941 722.385 5.176 4.644 28.205 23.535 586 588 141 143 5.935524e+07 0.000000e+00 4.562813e+08 0.00000 1 118.H;118.N 0 0 0 28 615.665 147.330 2.000 2.000 7.554 123.937 3355.106 746.636 5.559 4.831 30.295 24.483 614 616 146 148 3.970558e+07 0.000000e+00 3.080412e+08 0.00000 1 80.H;80.N 0 0 0 30 299.439 153.335 2.000 2.000 9.708 123.562 1631.815 777.067 5.563 4.981 30.315 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23.477 539 541 285 287 1.253747e+08 0.000000e+00 9.741122e+08 0.00000 1 38.H;38.N 0 0 0 120 642.450 301.770 2.000 2.000 7.372 114.286 3501.072 1529.306 4.664 4.497 25.418 22.788 641 643 300 302 7.777489e+07 0.000000e+00 5.859155e+08 0.00000 1 101.H;101.N 0 0 0 121 681.807 303.777 2.000 2.000 7.104 114.160 3715.551 1539.475 4.925 4.752 26.838 24.081 680 682 302 304 5.869085e+07 0.000000e+00 4.463112e+08 0.00000 1 117.H;117.N 0 0 0 123 511.120 306.139 2.000 2.000 8.266 114.013 2785.384 1551.449 11.915 4.954 64.934 25.104 510 512 305 307 3.255636e+07 0.000000e+00 2.621761e+08 0.00000 1 64.H;64.N 0 0 0 124 564.254 305.535 2.000 2.000 7.904 114.051 3074.941 1548.387 5.660 5.077 30.843 25.727 563 565 304 306 3.541297e+07 0.000000e+00 2.767102e+08 0.00000 1 55.H;55.N 0 0 0 125 461.985 307.339 2.000 2.000 8.601 113.938 2517.620 1557.527 7.305 4.693 39.810 23.783 460 462 306 308 2.889472e+07 0.000000e+00 2.300026e+08 0.00000 1 126.H;126.N 0 0 0 126 326.895 309.787 2.000 2.000 9.521 113.785 1781.436 1569.932 5.652 4.842 30.802 24.537 325 327 308 310 3.582491e+07 0.000000e+00 2.775192e+08 0.00000 1 65.H;65.N 0 0 0 127 402.010 310.974 2.000 2.000 9.009 113.711 2190.782 1575.951 5.372 4.900 29.273 24.832 401 403 309 311 4.245284e+07 0.000000e+00 3.275382e+08 0.00000 1 81.H;81.N 0 0 0 128 575.582 314.421 2.000 2.000 7.827 113.495 3136.672 1593.418 5.574 4.807 30.376 24.363 574 576 313 315 3.418566e+07 0.000000e+00 2.652505e+08 0.00000 1 138.H;138.N 0 0 0 129 617.598 320.097 2.000 2.000 7.541 113.141 3365.644 1622.182 15.919 7.880 86.752 39.932 616 618 319 321 4.044902e+07 0.000000e+00 3.290531e+08 0.00000 1 33.HE21;33.NE2 0 0 0 130 748.234 319.727 2.000 2.000 6.651 113.164 4077.554 1620.310 5.453 4.648 29.718 23.554 747 749 318 320 4.354506e+07 0.000000e+00 3.354537e+08 0.00000 1 33.HE22;33.NE2 0 0 0 131 397.085 322.294 2.000 2.000 9.043 113.003 2163.941 1633.315 5.646 5.020 30.769 25.441 396 398 321 323 3.711282e+07 0.000000e+00 2.906742e+08 0.00000 1 152.H;152.N 0 0 0 132 453.485 322.790 2.000 2.000 8.659 112.972 2471.298 1635.829 5.478 4.426 29.854 22.430 452 454 321 323 5.867773e+07 0.000000e+00 4.505225e+08 0.00000 1 18.H;18.N 0 0 0 133 671.279 323.240 2.000 2.000 7.175 112.944 3658.180 1638.110 6.188 4.627 33.720 23.450 670 672 322 324 4.208450e+07 0.000000e+00 3.284160e+08 0.00000 1 131.HE21;131.NE2 0 0 0 135 610.082 324.575 2.000 2.000 7.592 112.861 3324.683 1644.876 3.338 4.808 18.193 24.364 609 611 323 325 2.977528e+08 0.000000e+00 2.098986e+09 0.00000 1 131.HE22;131.NE2 0 0 0 136 504.054 327.788 2.000 2.000 8.314 112.660 2746.876 1661.161 5.133 4.506 27.973 22.836 503 505 326 328 7.481856e+07 0.000000e+00 5.710986e+08 0.00000 1 32.H;32.N 0 0 0 137 531.214 328.025 2.000 2.000 8.129 112.645 2894.888 1662.360 5.631 4.749 30.688 24.068 530 532 327 329 4.374290e+07 0.000000e+00 3.396345e+08 0.00000 1 110.H;110.N 0 0 0 138 560.887 328.211 2.000 2.000 7.927 112.633 3056.589 1663.304 5.667 5.138 30.884 26.036 559 561 327 329 5.419332e+07 0.000000e+00 4.217644e+08 0.00000 1 19.H;19.N 0 0 0 140 604.721 330.551 2.000 2.000 7.629 112.487 3295.470 1675.163 3.399 4.029 18.526 20.420 603 605 329 331 1.864104e+08 0.000000e+00 1.287048e+09 0.00000 1 66.HE22;66.NE2 0 0 0 142 709.358 330.552 2.000 2.000 6.916 112.487 3865.694 1675.167 3.973 4.108 21.653 20.818 708 710 329 331 1.670025e+08 0.000000e+00 1.193161e+09 0.00000 1 66.HE21;66.NE2 0 0 0 144 556.158 332.140 2.000 2.000 7.959 112.388 3030.823 1683.213 4.875 4.626 26.566 23.445 555 557 331 333 7.905280e+07 0.000000e+00 5.980335e+08 0.00000 1 20.H;20.N 0 0 0 146 634.633 334.852 2.000 2.000 7.425 112.218 3458.477 1696.961 9.538 4.670 51.975 23.666 633 635 333 335 6.713376e+07 0.000000e+00 5.249570e+08 0.00000 1 30.HD21;30.ND2 0 0 0 147 735.272 334.650 2.000 2.000 6.740 112.231 4006.916 1695.934 4.290 4.169 23.378 21.126 734 736 333 335 1.156100e+08 0.000000e+00 8.448411e+08 0.00000 1 30.HD22;30.ND2 0 0 0 148 617.370 337.471 2.000 2.000 7.543 112.055 3364.397 1710.233 5.840 4.304 31.824 21.814 616 618 336 338 6.853028e+07 0.000000e+00 5.227830e+08 0.00000 1 129.HE21;129.NE2 0 0 0 149 695.313 337.403 2.000 2.000 7.012 112.059 3789.153 1709.887 5.231 4.294 28.505 21.760 694 696 336 338 7.021868e+07 0.000000e+00 5.336319e+08 0.00000 1 129.HE22;129.NE2 0 0 0 150 630.558 337.786 2.000 2.000 7.453 112.035 3436.267 1711.825 3.234 4.063 17.624 20.589 629 631 336 338 2.301465e+08 0.000000e+00 1.576169e+09 0.00000 1 94.HE22;94.NE2 0 0 0 151 715.014 337.839 2.000 2.000 6.878 112.032 3896.517 1712.097 3.445 3.865 18.774 19.586 714 716 336 338 2.246028e+08 0.000000e+00 1.541191e+09 0.00000 1 94.HE21;94.NE2 0 0 0 152 444.212 340.925 2.000 2.000 8.722 111.839 2420.762 1727.736 5.110 4.523 27.850 22.922 443 445 339 341 5.887997e+07 0.000000e+00 4.484312e+08 0.00000 1 10.H;10.N 0 0 0 153 529.330 346.097 2.000 2.000 8.142 111.516 2884.620 1753.946 4.750 4.655 25.883 23.591 528 530 345 347 6.606988e+07 0.000000e+00 5.004070e+08 0.00000 1 98.H;98.N 0 0 0 154 571.475 347.760 2.000 2.000 7.855 111.412 3114.291 1762.375 5.505 4.697 29.998 23.804 570 572 346 348 4.767099e+07 0.000000e+00 3.675952e+08 0.00000 1 111.H;111.N 0 0 0 155 703.339 352.027 2.000 2.000 6.957 111.145 3832.894 1784.000 4.372 4.052 23.823 20.536 702 704 351 353 9.971822e+07 0.000000e+00 7.280901e+08 0.00000 1 109.HE21;109.NE2 0 0 0 156 739.084 352.038 2.000 2.000 6.714 111.144 4027.687 1784.054 4.077 4.063 22.218 20.592 738 740 351 353 1.011506e+08 0.000000e+00 7.264409e+08 0.00000 1 109.HE22;109.NE2 0 0 0 157 636.593 354.374 2.000 2.000 7.412 110.998 3469.157 1795.890 4.623 4.429 25.192 22.444 635 637 353 355 6.843902e+07 0.000000e+00 5.127459e+08 0.00000 1 75.HE22;75.NE2 0 0 0 158 767.434 354.349 2.000 2.000 6.521 111.000 4182.181 1795.764 5.560 4.366 30.300 22.128 766 768 353 355 5.640009e+07 0.000000e+00 4.319604e+08 0.00000 1 75.HE21;75.NE2 0 0 0 159 491.443 359.486 2.000 2.000 8.400 110.679 2678.153 1821.796 4.490 4.528 24.469 22.945 490 492 358 360 1.070552e+08 0.000000e+00 8.041766e+08 0.00000 1 44.H;44.N 0 0 0 160 478.457 361.815 2.000 2.000 8.489 110.533 2607.383 1833.601 5.126 4.538 27.937 22.997 477 479 360 362 6.834290e+07 0.000000e+00 5.232541e+08 0.00000 1 39.H;39.N 0 0 0 161 594.394 362.318 2.000 2.000 7.699 110.502 3239.193 1836.149 5.002 5.150 27.259 26.099 593 595 361 363 4.812844e+07 0.000000e+00 3.725793e+08 0.00000 1 155.H;155.N 0 0 0 162 577.953 365.414 2.000 2.000 7.811 110.308 3149.595 1851.841 5.030 4.660 27.410 23.617 576 578 364 366 6.319278e+07 0.000000e+00 4.827065e+08 0.00000 1 99.H;99.N 0 0 0 163 485.207 369.273 2.000 2.000 8.443 110.067 2644.168 1871.396 4.057 4.640 22.108 23.516 484 486 368 370 1.063408e+08 0.000000e+00 7.844575e+08 0.00000 1 50.H;50.N 0 0 0 164 556.705 368.505 2.000 2.000 7.956 110.115 3033.803 1867.504 5.098 4.799 27.781 24.321 555 557 367 369 5.200208e+07 0.000000e+00 3.994981e+08 0.00000 1 91.H;91.N 0 0 0 165 657.804 371.898 2.000 2.000 7.267 109.903 3584.745 1884.700 6.092 4.748 33.201 24.060 656 658 370 372 2.978887e+07 0.000000e+00 2.315954e+08 0.00000 1 90.HD21;90.ND2 0 0 0 166 761.179 371.890 2.000 2.000 6.563 109.904 4148.095 1884.660 6.641 4.877 36.190 24.714 760 762 370 372 3.045578e+07 0.000000e+00 2.396378e+08 0.00000 1 90.HD22;90.ND2 0 0 0 167 769.470 376.841 2.000 2.000 6.507 109.594 4193.279 1909.751 6.034 4.891 32.885 24.788 768 770 375 377 3.831187e+07 0.000000e+00 2.994870e+08 0.00000 1 26.HD21;26.ND2 0 0 0 168 498.228 383.550 2.000 2.000 8.354 109.175 2715.127 1943.747 4.488 4.305 24.457 21.817 497 499 382 384 5.608414e+07 0.000000e+00 4.169093e+08 0.00000 1 48.H;48.N 0 0 0 169 512.868 392.256 2.000 2.000 8.254 108.631 2794.911 1987.871 4.248 4.655 23.152 23.589 511 513 391 393 1.392641e+08 0.000000e+00 1.040159e+09 0.00000 1 45.H;45.N 0 0 0 170 594.195 393.843 2.000 2.000 7.700 108.532 3238.105 1995.913 4.862 4.744 26.495 24.042 593 595 392 394 5.770606e+07 0.000000e+00 4.376857e+08 0.00000 1 108.H;108.N 0 0 0 171 652.206 404.569 2.000 2.000 7.305 107.862 3554.241 2050.269 5.659 4.490 30.841 22.754 651 653 403 405 5.437271e+07 0.000000e+00 4.197667e+08 0.00000 1 29.H;29.N 0 0 0 172 524.913 407.582 2.000 2.000 8.172 107.673 2860.551 2065.537 6.167 5.369 33.609 27.209 523 525 406 408 2.727562e+07 0.000000e+00 2.171490e+08 0.00000 1 123.H;123.N 0 0 0 173 503.927 474.564 2.000 2.000 8.315 103.487 2746.186 2404.989 5.510 4.820 30.025 24.424 502 504 473 475 3.705791e+07 0.000000e+00 2.871291e+08 0.00000 1 120.H;120.N 0 0 0 174 584.517 479.401 2.000 2.000 7.766 103.185 3185.362 2429.502 5.993 4.628 32.658 23.452 583 585 478 480 3.722240e+07 0.000000e+00 2.908525e+08 0.00000 1 148.H;148.N 0 0 0 175 709.555 236.574 2.000 2.000 6.915 118.360 3866.766 1198.909 12.703 7.137 69.228 36.168 708 710 235 237 5.760232e+06 0.000000e+00 4.870162e+07 0.00000 1 75.H;75.N 0 0 0 176 360.115 36.225 2.000 2.000 9.295 130.880 1962.473 183.583 21.889 3.602 119.287 18.254 359 361 35 37 -6.217419e+04 0.000000e+00 -7.067088e+05 0.00000 1 17.H;17.N 0 0 0 177 233.563 145.467 2.000 2.000 10.156 124.054 1272.815 737.193 9.359 5.086 51.000 25.773 232 234 144 146 1.175670e+07 0.000000e+00 9.604018e+07 0.00000 1 115.H;115.N 0 0 0 178 232.404 328.792 2.000 2.000 10.164 112.597 1266.504 1666.249 7.314 5.028 39.860 25.482 231 233 327 329 1.621544e+07 0.000000e+00 1.301957e+08 0.00000 1 128.H;128.N 0 0 0 179 402.573 244.278 2.000 2.000 9.005 117.879 2193.846 1237.948 18.983 4.993 103.451 25.303 401 403 243 245 2.039029e+07 0.000000e+00 1.635064e+08 0.00000 1 130.H;130.N 0 0 0 180 464.254 243.556 2.000 2.000 8.585 117.924 2529.983 1234.289 16.832 9.768 91.727 49.502 463 465 242 244 1.224069e+07 0.000000e+00 1.026960e+08 0.00000 1 69.H;69.N 0 0 0 181 511.743 290.128 2.000 2.000 8.262 115.013 2788.780 1470.309 6.956 5.261 37.907 26.661 510 512 289 291 2.041403e+07 0.000000e+00 1.632412e+08 0.00000 1 139.H;139.N 0 0 0 182 544.706 207.376 2.000 2.000 8.037 120.185 2968.411 1050.936 6.585 4.900 35.886 24.832 543 545 206 208 8.644527e+07 0.000000e+00 6.965708e+08 0.00000 1 89.H;89.N 0 0 0 183 515.719 180.626 2.000 2.000 8.235 121.856 2810.444 915.374 16.260 5.154 88.607 26.122 514 516 179 181 7.429224e+07 0.000000e+00 6.104259e+08 0.00000 1 51.H;51.N 0 0 0 184 507.855 179.467 2.000 2.000 8.288 121.929 2767.589 909.500 21.224 5.863 115.661 29.710 506 508 178 180 4.682557e+07 0.000000e+00 3.954164e+08 0.00000 1 28.H;28.N 0 0 0 185 524.525 208.535 2.000 2.000 8.175 120.112 2858.433 1056.813 5.669 5.801 30.891 29.400 523 525 207 209 7.294430e+07 0.000000e+00 5.802616e+08 0.00000 1 86.H;86.N 0 0 0 186 526.172 243.319 2.000 2.000 8.164 117.939 2867.411 1233.090 12.173 5.689 66.336 28.830 525 527 242 244 9.394832e+06 0.000000e+00 7.734672e+07 0.00000 1 131.H;131.N 0 0 0 187 778.140 267.739 2.000 2.000 6.448 116.412 4240.529 1356.845 5.555 4.599 30.273 23.307 777 779 266 268 1.401290e+07 0.000000e+00 1.079098e+08 0.00000 1 74.HE;74.NE 0 0 0 188 701.701 276.881 2.000 2.000 6.968 115.841 3823.969 1403.175 4.149 4.411 22.613 22.353 700 702 275 277 3.466756e+07 0.000000e+00 2.533670e+08 0.00000 1 14.HE;14.NE 0 0 0 189 744.248 278.790 2.000 2.000 6.679 115.722 4055.830 1412.846 4.258 4.422 23.206 22.411 743 745 277 279 3.154062e+07 0.000000e+00 2.315721e+08 0.00000 1 21.HE;21.NE 0 0 0 191 726.829 252.962 2.000 2.000 6.797 117.336 3960.901 1281.958 5.178 4.463 28.220 22.617 725 727 251 253 3.703790e+06 0.000000e+00 2.808957e+07 0.00000 1 68.HE;68.NE 0 0 0 192 651.917 270.989 2.000 2.000 7.307 116.209 3552.666 1373.313 3.985 4.360 21.714 22.093 650 652 269 271 3.802695e+07 0.000000e+00 2.760237e+08 0.00000 1 119.HE;119.NE 0 0 0 193 669.369 270.785 2.000 2.000 7.188 116.222 3647.773 1372.283 4.582 4.483 24.970 22.718 668 670 269 271 2.827983e+07 0.000000e+00 2.110489e+08 0.00000 1 54.HE;54.NE 0 0 0 194 667.556 258.807 2.000 2.000 7.201 116.971 3637.890 1311.577 5.966 4.818 32.512 24.418 666 668 257 259 2.914356e+07 0.000000e+00 2.260572e+08 0.00000 1 142.HE;142.NE 0 0 0 195 664.354 249.490 2.000 2.000 7.223 117.553 3620.444 1264.364 6.894 6.750 37.570 34.206 663 665 248 250 2.748346e+07 0.000000e+00 2.218905e+08 0.00000 1 36.HE;36.NE 0 0 0 196 785.109 468.510 2.000 2.000 6.400 103.866 4278.506 2374.308 14.098 14.951 76.826 75.769 784 786 467 469 5.916890e+06 0.000000e+00 5.143209e+07 0.00000 1 14.HH21;14.NH2 0 0 0 197 630.519 252.337 2.000 2.000 7.453 117.375 3436.055 1278.789 15.942 5.462 86.878 27.682 629 631 251 253 1.552203e+07 0.000000e+00 1.272145e+08 0.00000 1 127.HE;127.NE 0 0 0 198 661.110 258.289 2.000 2.000 7.245 117.003 3602.762 1308.953 16.837 5.391 91.754 27.319 660 662 257 259 1.212684e+07 0.000000e+00 1.001534e+08 0.00000 1 134.H;134.N 0 0 0 199 612.042 272.086 2.000 2.000 7.579 116.141 3335.362 1378.873 6.171 4.758 33.631 24.111 611 613 271 273 1.547166e+07 0.000000e+00 1.194640e+08 0.00000 1 56.HE;56.NE 0 0 0 200 713.882 287.809 2.000 2.000 6.885 115.158 3890.350 1458.556 5.826 4.897 31.752 24.817 712 714 286 288 3.551785e+07 0.000000e+00 2.771160e+08 0.00000 1 109.H;109.N 0 0 0 201 582.800 206.383 2.000 2.000 7.778 120.247 3176.008 1045.907 6.795 5.235 37.032 26.530 581 583 205 207 1.212373e+07 0.000000e+00 9.608925e+07 0.00000 1 161.HE;161.NE 0 0 0 202 390.408 194.326 2.000 2.000 9.088 121.000 2127.553 984.804 16.366 4.989 89.186 25.282 389 391 193 195 3.874638e+07 0.000000e+00 3.191861e+08 0.00000 1 162.H;162.N 0 0 0 203 454.755 178.313 2.000 2.000 8.650 122.001 2478.216 903.653 5.468 6.951 29.800 35.227 453 455 177 179 8.321163e+07 0.000000e+00 6.819923e+08 0.00000 1 85.H;85.N 0 0 0 204 613.230 337.315 2.000 2.000 7.571 112.064 3341.839 1709.443 10.712 4.776 58.376 24.204 612 614 336 338 2.776061e+07 0.000000e+00 2.271488e+08 0.00000 1 49.HE21;49.NE2 0 0 0 205 503.718 251.784 2.000 2.000 8.317 117.410 2745.044 1275.990 12.020 13.730 65.504 69.580 502 504 250 252 1.692513e+07 0.000000e+00 1.511246e+08 0.00000 1 17.HE;17.NE 0 0 0 206 550.040 244.999 2.000 2.000 8.001 117.834 2997.482 1241.601 9.157 9.717 49.903 49.243 549 551 243 245 2.022576e+07 0.000000e+00 1.669598e+08 0.00000 1 77.H;77.N 0 0 0 207 622.080 322.266 2.000 2.000 7.511 113.005 3390.066 1633.177 20.744 6.796 113.044 34.442 621 623 321 323 2.543967e+07 0.000000e+00 2.161177e+08 0.00000 1 80.HE;80.NE 0 0 0 208 423.478 184.275 2.000 2.000 8.863 121.628 2307.771 933.866 5.987 7.198 32.628 36.477 422 424 183 185 5.006412e+07 0.000000e+00 4.254218e+08 0.00000 1 127.H;127.N 0 0 0 209 539.187 287.383 2.000 2.000 8.075 115.185 2938.335 1456.396 6.411 4.651 34.937 23.570 538 540 286 288 1.030324e+08 0.000000e+00 8.247000e+08 0.00000 1 119.H;119.N 0 0 0 210 718.933 337.292 2.000 2.000 6.851 112.066 3917.876 1709.326 13.788 16.329 75.139 82.750 717 719 336 338 2.422308e+07 0.000000e+00 2.284157e+08 0.00000 1 49.HE22;49.NE2 0 0 0 211 457.983 228.755 2.000 2.000 8.628 118.849 2495.810 1159.282 9.542 4.918 52.001 24.924 456 458 227 229 3.689400e+07 0.000000e+00 3.068103e+08 0.00000 1 73.H;73.N 0 0 0 212 382.589 123.382 2.000 2.000 9.142 125.434 2084.946 625.274 7.545 4.966 41.114 25.166 381 383 122 124 1.894460e+07 0.000000e+00 1.516696e+08 0.00000 1 63.H;63.N 0 0 0 213 399.100 134.127 2.000 2.000 9.029 124.762 2174.920 679.728 7.060 6.408 38.473 32.474 398 400 133 135 1.473184e+07 0.000000e+00 1.207271e+08 0.00000 1 132.H;132.N 0 0 0 ; loop_ _Spectral_dim.ID _Spectral_dim.Axis_code _Spectral_dim.Spectrometer_frequency _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Under_sampling_type _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Value_first_point _Spectral_dim.Absolute_peak_positions _Spectral_dim.Acquisition _Spectral_dim.Center_frequency_offset _Spectral_dim.Encoding_code _Spectral_dim.Encoded_reduced_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 . . H 1 HN . 'not observed' 14 ppm . . . 4.76 . . 31080 5 2 . . N 15 N . 'not observed' 32 ppm . . . 117 . . 31080 5 stop_ save_ save_spectral_peak_list_7 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_list_7 _Spectral_peak_list.Entry_ID 31080 _Spectral_peak_list.ID 6 _Spectral_peak_list.Name . _Spectral_peak_list.Sample_ID 6 _Spectral_peak_list.Sample_label $sample_6 _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 35 _Spectral_peak_list.Experiment_name '2D [15N,1H] HSQC' _Spectral_peak_list.Experiment_class . _Spectral_peak_list.Experiment_type . _Spectral_peak_list.Number_of_spectral_dimensions 2 _Spectral_peak_list.Chemical_shift_list . _Spectral_peak_list.Assigned_chem_shift_list_ID . _Spectral_peak_list.Assigned_chem_shift_list_label . _Spectral_peak_list.Details . _Spectral_peak_list.Text_data_format text _Spectral_peak_list.Text_data ; REMARK File written by CcpNmrFormat converter. DATA X_AXIS 15N 1 81 122.021ppm 117.021ppm DATA Y_AXIS 1H 1 683 8.500ppm 6.499ppm VARS INDEX X_AXIS Y_AXIS DX DY X_PPM Y_PPM X_HZ Y_HZ XW YW XW_HZ YW_HZ X1 X3 Y1 Y3 HEIGHT DHEIGHT VOL PCHI2 TYPE ASS CLUSTID MEMCNT TROUBLE FORMAT %5d %9.3f %9.3f %6.3f %6.3f %8.3f %8.3f %9.3f %9.3f %7.3f %7.3f %8.3f %8.3f %4d %4d %4d %4d %13e %13e %13e %.5f %d %s %4d %4d %4d 1 32.330 145.018 2.000 2.000 120.063 8.077 163.839 340.430 4.070 7.168 20.624 16.828 31 33 144 146 6.257771e+07 0.000000e+00 4.885285e+08 0.00000 1 656.N;656.H 0 0 0 2 32.216 206.419 2.000 2.000 120.070 7.897 163.266 484.570 4.356 8.023 22.077 18.835 31 33 205 207 3.737429e+07 0.000000e+00 2.970113e+08 0.00000 1 659.N;659.H 0 0 0 3 49.600 527.038 2.000 2.000 118.984 6.957 251.361 1237.225 5.051 18.261 25.597 42.867 48 50 526 528 4.616540e+06 0.000000e+00 3.844455e+07 0.00000 1 661.N;661.H 0 0 0 ; loop_ _Spectral_dim.ID _Spectral_dim.Axis_code _Spectral_dim.Spectrometer_frequency _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Under_sampling_type _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Value_first_point _Spectral_dim.Absolute_peak_positions _Spectral_dim.Acquisition _Spectral_dim.Center_frequency_offset _Spectral_dim.Encoding_code _Spectral_dim.Encoded_reduced_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 . . H 1 HN . 'not observed' 12 ppm . . . 4.76 . . 31080 6 2 . . N 15 N . 'not observed' 3 ppm . . . 119.49 . . 31080 6 stop_ save_ save_spectral_peak_list_9 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_list_9 _Spectral_peak_list.Entry_ID 31080 _Spectral_peak_list.ID 7 _Spectral_peak_list.Name . _Spectral_peak_list.Sample_ID 6 _Spectral_peak_list.Sample_label $sample_6 _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 36 _Spectral_peak_list.Experiment_name '2D CT [13C, 1H] HSQC' _Spectral_peak_list.Experiment_class . _Spectral_peak_list.Experiment_type . _Spectral_peak_list.Number_of_spectral_dimensions 2 _Spectral_peak_list.Chemical_shift_list . _Spectral_peak_list.Assigned_chem_shift_list_ID . _Spectral_peak_list.Assigned_chem_shift_list_label . _Spectral_peak_list.Details . _Spectral_peak_list.Text_data_format text _Spectral_peak_list.Text_data ; REMARK File written by CcpNmrFormat converter. DATA X_AXIS 13C 1 512 67.722ppm 32.793ppm DATA Y_AXIS 1H 1 2048 9.772ppm -0.236ppm VARS INDEX X_AXIS Y_AXIS DX DY X_PPM Y_PPM X_HZ Y_HZ XW YW XW_HZ YW_HZ X1 X3 Y1 Y3 HEIGHT DHEIGHT VOL PCHI2 TYPE ASS CLUSTID MEMCNT TROUBLE FORMAT %5d %9.3f %9.3f %6.3f %6.3f %8.3f %8.3f %9.3f %9.3f %7.3f %7.3f %8.3f %8.3f %4d %4d %4d %4d %13e %13e %13e %.5f %d %s %4d %4d %4d 1 413.817 1362.825 2.000 2.000 39.504 3.114 5691.804 5332.066 11.629 9.430 159.950 36.893 412 414 1361 1363 5.662179e+06 0.000000e+00 4.917808e+07 0.00000 1 656.CB;656.HB3 0 0 0 2 413.071 1395.938 2.000 2.000 39.555 2.952 5681.545 5461.620 10.628 10.149 146.175 39.709 412 414 1394 1396 5.033540e+06 0.000000e+00 4.360079e+07 0.00000 1 656.CB;656.HB2 0 0 0 3 148.006 1078.374 2.000 2.000 57.673 4.505 2035.732 4219.148 11.317 7.959 155.654 31.139 147 149 1077 1079 7.439390e+06 0.000000e+00 6.423310e+07 0.00000 1 ;656.HA 0 0 0 11 178.114 1053.170 2.000 2.000 55.615 4.628 2449.851 4120.537 12.873 15.330 177.057 59.980 177 179 1052 1054 1.153113e+06 0.000000e+00 1.005717e+07 0.00000 1 661.CA;661.HA 0 0 0 12 447.219 1390.875 2.000 2.000 37.221 2.977 6151.237 5441.814 10.166 11.386 139.822 44.548 446 448 1389 1391 5.314126e+05 0.000000e+00 4.566778e+06 0.00000 1 661.CB;661.HB2 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' 16 ppm . . . 4.76 . . 31080 7 2 . . C 13 C-aliphatic . 'not observed' 35 ppm . . . 50.2 . . 31080 7 stop_ save_ save_spectral_peak_list_11 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_list_11 _Spectral_peak_list.Entry_ID 31080 _Spectral_peak_list.ID 8 _Spectral_peak_list.Name . _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Chem_shift_reference_ID 1 _Spectral_peak_list.Chem_shift_reference_label $chem_shift_reference_1 _Spectral_peak_list.Experiment_ID 16 _Spectral_peak_list.Experiment_name '2D CT [13C, 1H] HSQC' _Spectral_peak_list.Experiment_class . _Spectral_peak_list.Experiment_type . _Spectral_peak_list.Number_of_spectral_dimensions 2 _Spectral_peak_list.Chemical_shift_list . _Spectral_peak_list.Assigned_chem_shift_list_ID . _Spectral_peak_list.Assigned_chem_shift_list_label . _Spectral_peak_list.Details . _Spectral_peak_list.Text_data_format text _Spectral_peak_list.Text_data ; REMARK File written by CcpNmrFormat converter. DATA X_AXIS 13C 1 1024 82.649ppm 2.829ppm DATA Y_AXIS 1H 1 1102 6.387ppm -1.111ppm VARS INDEX X_AXIS Y_AXIS DX DY X_PPM Y_PPM X_HZ Y_HZ XW YW XW_HZ YW_HZ X1 X3 Y1 Y3 HEIGHT DHEIGHT VOL PCHI2 TYPE ASS CLUSTID MEMCNT TROUBLE FORMAT %5d %9.3f %9.3f %6.3f %6.3f %8.3f %8.3f %9.3f %9.3f %7.3f %7.3f %8.3f %8.3f %4d %4d %4d %4d %13e %13e %13e %.5f %d %s %4d %4d %4d 1 341.153 46.136 0.262 0.167 56.108 6.079 5356.229 251.423 0.420 1.164 6.594 6.342 337 345 42 50 6.436512e+06 0.000000e+00 1.301236e+08 0.00000 1 32.CA;32.HA 0 0 0 2 347.529 105.994 0.509 0.192 55.611 5.672 5456.324 577.619 0.439 1.108 6.900 6.039 346 348 104 106 4.539951e+06 0.000000e+00 3.801264e+07 0.00000 1 25.CA;25.HA 0 0 0 3 325.264 157.071 0.284 0.180 57.348 5.324 5106.759 855.970 0.422 1.266 6.628 6.898 321 329 152 162 6.351463e+06 0.000000e+00 1.313524e+08 0.00000 1 24.CA;24.HA 0 0 0 4 326.448 168.984 0.331 0.166 57.256 5.243 5125.352 920.891 0.429 1.210 6.732 6.595 321 331 164 172 6.281532e+06 0.000000e+00 1.297344e+08 0.00000 1 11.CA;11.HA 0 0 0 6 360.661 198.814 0.593 0.437 54.586 5.039 5662.504 1083.453 0.504 1.653 7.918 9.007 358 362 195 201 4.777094e+06 0.000000e+00 4.124359e+07 0.00000 1 54.CA;54.HA 0 0 0 7 320.531 205.192 0.276 0.153 57.717 4.996 5032.452 1118.206 0.402 1.113 6.314 6.066 315 325 200 210 6.898860e+06 0.000000e+00 1.373688e+08 0.00000 1 16.CA;16.HA 0 0 0 10 299.237 209.948 0.241 0.103 59.379 4.964 4698.135 1144.124 0.435 1.063 6.833 5.794 293 305 204 214 7.980174e+06 0.000000e+00 2.065223e+08 0.00000 1 34.CA;34.HA 0 0 0 11 370.455 211.990 0.331 0.101 53.822 4.950 5816.285 1155.254 0.487 1.095 7.651 5.966 363 377 205 217 8.391294e+06 0.000000e+00 2.851684e+08 0.00000 1 15.CA;15.HA 0 0 0 15 350.910 219.266 0.374 0.122 55.347 4.900 5509.416 1194.908 0.578 1.002 9.081 5.459 340 360 214 224 8.545017e+06 0.000000e+00 3.520769e+08 0.00000 1 23.CA;23.HA 0 0 0 16 388.193 219.085 0.338 0.140 52.438 4.901 6094.765 1193.920 0.462 1.067 7.248 5.816 384 392 215 223 5.997224e+06 0.000000e+00 1.211802e+08 0.00000 1 102.CA;102.HA 0 0 0 18 359.197 222.951 0.113 0.065 54.701 4.875 5639.519 1214.988 0.458 1.239 7.186 6.754 349 369 212 232 1.792992e+07 0.000000e+00 1.160048e+09 0.00000 1 12.CA;12.HA 0 0 0 51 311.594 239.167 0.198 0.019 58.415 4.765 4892.142 1303.355 0.496 0.508 7.786 2.770 303 319 236 242 6.550760e+06 0.000000e+00 1.575699e+08 0.00000 1 19.CA;19.HA 0 0 0 62 410.090 243.168 0.568 0.039 50.730 4.737 6438.565 1325.158 0.488 0.482 7.662 2.628 408 412 242 244 4.916966e+06 0.000000e+00 3.395809e+07 0.00000 1 118.CA;118.HA 0 0 0 64 375.615 246.051 0.067 0.009 53.420 4.718 5897.285 1340.872 0.436 0.612 6.840 3.336 366 384 242 250 3.187928e+07 0.000000e+00 7.001738e+08 0.00000 1 47.CA;47.HA 0 0 0 66 351.350 248.143 0.318 0.378 55.313 4.704 5516.320 1352.272 0.399 1.620 6.269 8.826 348 354 244 252 5.500570e+06 0.000000e+00 7.428975e+07 0.00000 1 66.CA;66.HA 0 0 0 67 259.999 249.512 0.210 0.129 62.440 4.694 4082.086 1359.731 0.428 0.897 6.726 4.890 253 265 244 254 8.370172e+06 0.000000e+00 2.031729e+08 0.00000 1 22.CA;22.HA 0 0 0 69 365.252 252.334 0.142 0.109 54.228 4.675 5734.583 1375.112 0.402 1.055 6.316 5.748 358 372 245 259 1.157814e+07 0.000000e+00 3.821487e+08 0.00000 1 51.CA;51.HA 0 0 0 72 384.846 261.196 0.234 0.147 52.699 4.615 6042.217 1423.405 0.425 1.121 6.677 6.110 379 389 256 266 7.335471e+06 0.000000e+00 1.480298e+08 0.00000 1 7.CA;7.HA 0 0 0 75 309.668 271.308 0.020 0.004 58.565 4.546 4861.897 1478.512 0.429 0.613 6.741 3.343 299 319 267 275 1.031609e+08 0.000000e+00 2.441771e+09 0.00000 1 42.CA;42.HA 0 0 0 76 358.685 270.681 0.023 0.007 54.740 4.550 5631.492 1475.093 0.421 0.718 6.607 3.914 348 368 264 276 8.200365e+07 0.000000e+00 2.420208e+09 0.00000 1 3.CA;3.HA 0 0 0 77 256.977 271.518 0.210 0.141 62.676 4.544 4034.625 1479.655 0.423 0.926 6.648 5.044 250 262 266 276 8.168657e+06 0.000000e+00 1.996351e+08 0.00000 1 52.CA;52.HA 0 0 0 78 343.135 274.492 0.254 0.085 55.954 4.524 5387.337 1495.864 0.481 0.786 7.545 4.286 336 350 270 278 8.728335e+06 0.000000e+00 2.208321e+08 0.00000 1 13.CA;13.HA 0 0 0 79 279.606 276.327 0.377 0.456 60.911 4.512 4389.908 1505.864 0.458 1.674 7.196 9.125 274 284 269 283 6.329339e+06 0.000000e+00 1.851009e+08 0.00000 1 108.CA;108.HA 0 0 0 80 393.812 276.189 0.147 0.087 52.000 4.513 6182.995 1505.108 0.385 1.045 6.049 5.694 387 399 270 282 9.942698e+06 0.000000e+00 2.926466e+08 0.00000 1 31.CA;31.HA 0 0 0 82 308.806 278.106 0.010 0.003 58.632 4.500 4848.368 1515.555 0.423 0.793 6.634 4.324 298 318 272 284 1.807392e+08 0.000000e+00 5.794338e+09 0.00000 1 41.CA;41.HA 0 0 0 86 299.525 285.382 0.312 0.135 59.357 4.450 4702.648 1555.206 0.443 0.986 6.959 5.372 293 305 280 290 7.275110e+06 0.000000e+00 1.896833e+08 0.00000 1 98.CA;98.HA 0 0 0 87 337.398 286.984 0.223 0.082 56.401 4.439 5297.266 1563.940 0.410 1.003 6.439 5.465 332 342 280 292 8.712307e+06 0.000000e+00 2.126103e+08 0.00000 1 21.CA;21.HA 0 0 0 88 164.346 287.693 0.338 0.254 69.904 4.434 2580.287 1567.802 0.408 1.139 6.409 6.205 161 167 285 289 -5.265234e+06 0.000000e+00 -4.389835e+07 0.00000 1 79.CB;79.HB 0 0 0 89 289.614 288.087 0.110 0.026 60.130 4.432 4547.048 1569.951 0.422 0.796 6.621 4.337 280 298 282 294 1.805054e+07 0.000000e+00 5.686560e+08 0.00000 1 18.CA;18.HA 0 0 0 91 242.960 292.533 0.366 0.231 63.770 4.401 3814.559 1594.180 0.500 1.007 7.858 5.488 236 248 286 298 6.559279e+06 0.000000e+00 2.507799e+08 0.00000 1 16.CB;16.HB3 0 0 0 92 264.254 293.754 0.385 0.199 62.108 4.393 4148.888 1600.831 0.454 1.139 7.129 6.206 261 267 290 296 5.568225e+06 0.000000e+00 4.679325e+07 0.00000 1 162.CA;162.HA 0 0 0 93 314.082 295.111 0.437 0.121 58.221 4.384 4931.203 1608.228 0.574 1.080 9.005 5.888 305 323 289 301 7.052952e+06 0.000000e+00 3.264705e+08 0.00000 1 73.CA;73.HA 0 0 0 94 385.053 295.284 0.021 0.006 52.683 4.383 6045.464 1609.170 0.421 0.694 6.606 3.782 375 395 289 301 8.196116e+07 0.000000e+00 2.329171e+09 0.00000 1 2.CA;2.HA 0 0 0 95 301.292 295.693 0.621 0.176 59.219 4.380 4730.393 1611.402 0.591 1.095 9.278 5.966 292 310 291 299 6.488395e+06 0.000000e+00 2.240540e+08 0.00000 1 68.CA;68.HA 0 0 0 96 342.387 296.260 0.022 0.006 56.012 4.376 5375.595 1614.488 0.452 0.792 7.092 4.316 332 352 290 302 9.988180e+07 0.000000e+00 3.542896e+09 0.00000 1 49.CA;49.HA 0 0 0 97 235.655 296.498 0.236 0.141 64.340 4.374 3699.863 1615.786 0.492 1.082 7.727 5.897 226 244 290 302 1.114852e+07 0.000000e+00 4.442714e+08 0.00000 1 9.CA;9.HA 0 0 0 98 281.410 298.221 0.323 0.160 60.770 4.363 4418.245 1625.178 0.438 1.106 6.869 6.029 276 286 294 302 6.725702e+06 0.000000e+00 1.364549e+08 0.00000 1 79.CA;79.HA 0 0 0 99 369.580 296.400 0.325 0.208 53.890 4.375 5802.539 1615.253 0.439 1.051 6.886 5.727 364 374 292 300 4.037632e+06 0.000000e+00 9.772959e+07 0.00000 1 14.CA;14.HA 0 0 0 100 270.359 302.343 0.423 0.393 61.632 4.334 4244.741 1647.640 0.477 1.461 7.486 7.961 267 273 297 307 5.489337e+06 0.000000e+00 7.584675e+07 0.00000 1 150.CA;150.HA 0 0 0 101 306.435 302.508 0.789 0.335 58.817 4.333 4811.147 1648.539 0.637 1.270 9.996 6.922 300 312 300 304 4.498987e+06 0.000000e+00 9.228549e+07 0.00000 1 55.CA;55.HA 0 0 0 102 336.892 301.764 0.033 0.013 56.441 4.338 5289.318 1644.481 0.468 0.937 7.351 5.108 326 346 293 309 6.322560e+07 0.000000e+00 3.422312e+09 0.00000 1 35.CA;35.HA 0 0 0 104 412.813 304.335 0.268 0.406 50.517 4.321 6481.311 1658.494 0.385 1.388 6.051 7.563 409 415 301 307 5.461182e+06 0.000000e+00 4.594647e+07 0.00000 1 26.CA;26.HA 0 0 0 105 241.454 305.262 0.291 0.313 63.887 4.315 3790.917 1663.544 0.477 1.912 7.487 10.418 234 248 291 319 9.322322e+06 0.000000e+00 7.043221e+08 0.00000 1 96.CA;96.HA 0 0 0 106 337.878 306.483 0.058 0.060 56.364 4.306 5304.802 1670.201 0.489 1.352 7.684 7.367 327 347 296 316 3.929696e+07 0.000000e+00 3.959939e+09 0.00000 1 6.CA;6.HA 0 0 0 107 372.920 310.424 0.184 0.139 53.630 4.279 5854.976 1691.676 0.394 0.956 6.185 5.208 367 377 305 315 8.143939e+06 0.000000e+00 1.550808e+08 0.00000 1 53.CA;53.HA 0 0 0 109 333.520 312.210 0.030 0.006 56.704 4.267 5236.386 1701.409 0.488 0.839 7.655 4.572 323 343 306 318 9.771548e+07 0.000000e+00 4.075272e+09 0.00000 1 4.CA;4.HA 0 0 0 110 479.356 313.075 0.587 1.985 45.325 4.261 7526.056 1706.121 0.492 3.401 7.732 18.536 478 480 311 315 -4.561171e+06 0.000000e+00 -3.985687e+07 0.00000 1 99.CA;99.HA2 0 0 0 111 356.685 317.021 0.199 0.106 54.897 4.234 5600.083 1727.627 0.403 1.108 6.326 6.039 351 361 311 323 8.447190e+06 0.000000e+00 2.122147e+08 0.00000 1 30.CA;30.HA 0 0 0 112 165.045 319.865 0.187 0.101 69.849 4.215 2591.266 1743.124 0.453 1.209 7.109 6.586 157 173 310 328 -1.045207e+07 0.000000e+00 -5.077222e+08 0.00000 1 29.CB;29.HB 0 0 0 114 465.406 324.803 0.349 0.347 46.414 4.181 7307.037 1770.037 0.419 1.515 6.581 8.254 462 468 320 328 -5.550599e+06 0.000000e+00 -7.513014e+07 0.00000 1 20.CA;20.HA2 0 0 0 115 274.848 328.546 0.313 0.401 61.282 4.156 4315.214 1790.434 0.454 1.437 7.126 7.829 270 278 317 339 6.393582e+06 0.000000e+00 2.839087e+08 0.00000 1 105.CA;105.HA 0 0 0 116 321.639 328.790 0.378 0.176 57.631 4.154 5049.847 1791.762 0.457 1.074 7.170 5.854 316 326 323 333 6.022161e+06 0.000000e+00 1.236752e+08 0.00000 1 109.CA;109.HA 0 0 0 117 238.843 330.079 0.390 0.268 64.091 4.146 3749.926 1798.785 0.446 1.330 7.002 7.250 236 240 328 332 4.869574e+06 0.000000e+00 4.129325e+07 0.00000 1 98.CB;98.HB2 0 0 0 119 294.806 334.779 0.270 0.177 59.725 4.114 4628.564 1824.402 0.500 1.417 7.849 7.724 286 302 326 342 8.994057e+06 0.000000e+00 4.626258e+08 0.00000 1 95.CA;95.HA 0 0 0 122 310.081 336.485 0.145 0.080 58.533 4.102 4868.385 1833.700 0.469 0.931 7.366 5.074 300 320 329 343 1.453500e+07 0.000000e+00 5.995426e+08 0.00000 1 17.CA;17.HA 0 0 0 125 206.892 339.722 0.207 0.242 66.584 4.080 3248.276 1851.338 0.428 1.429 6.715 7.790 200 212 329 349 8.409021e+06 0.000000e+00 4.383632e+08 0.00000 1 126.CB;126.HB2 0 0 0 126 239.227 343.854 0.505 0.357 64.061 4.052 3755.947 1873.854 0.495 1.471 7.766 8.019 237 241 340 346 3.293763e+06 0.000000e+00 2.957868e+07 0.00000 1 98.CB;98.HB3 0 0 0 127 274.653 342.328 0.136 0.089 61.297 4.062 4312.145 1865.542 0.429 1.097 6.740 5.980 266 282 334 350 1.440167e+07 0.000000e+00 6.412274e+08 0.00000 1 29.CA;29.HA 0 0 0 128 327.490 342.054 0.286 0.100 57.174 4.064 5141.717 1864.044 0.445 1.061 6.981 5.782 321 333 336 348 8.067358e+06 0.000000e+00 2.693685e+08 0.00000 1 27.CA;27.HA 0 0 0 129 284.907 342.877 0.312 0.213 60.497 4.058 4473.143 1868.530 0.386 1.138 6.061 6.199 283 285 341 343 4.649376e+06 0.000000e+00 3.847689e+07 0.00000 1 135.CA;135.HA 0 0 0 131 302.219 344.577 0.268 0.100 59.146 4.047 4744.945 1877.795 0.644 1.158 10.115 6.308 289 315 336 352 1.475605e+07 0.000000e+00 9.863617e+08 0.00000 1 94.CA;94.HA 0 0 0 132 256.485 347.940 0.237 0.068 62.715 4.024 4026.900 1896.124 0.430 0.928 6.745 5.057 249 263 340 354 9.299682e+06 0.000000e+00 2.934742e+08 0.00000 1 105.CB;105.HB2 0 0 0 133 207.650 351.152 0.305 0.126 66.525 4.002 3260.182 1913.625 0.452 1.116 7.104 6.084 200 214 344 358 7.651932e+06 0.000000e+00 2.657779e+08 0.00000 1 126.CB;126.HB3 0 0 0 134 319.840 351.396 0.405 0.177 57.771 4.000 5021.597 1914.957 0.525 0.976 8.235 5.318 313 325 348 354 6.473129e+06 0.000000e+00 1.136293e+08 0.00000 1 117.CA;117.HA 0 0 0 138 198.355 352.875 0.139 0.041 67.250 3.990 3114.249 1923.016 0.427 0.868 6.709 4.730 190 206 346 358 1.450803e+07 0.000000e+00 4.953505e+08 0.00000 1 32.CB;32.HB2 0 0 0 139 479.498 355.381 0.014 0.008 45.314 3.973 7528.294 1936.672 0.493 1.243 7.741 6.774 469 489 345 365 -2.174236e+08 0.000000e+00 -1.599839e+10 0.00000 1 45.CA;45.HA2 0 0 0 140 303.593 356.802 0.368 0.212 59.039 3.964 4766.526 1944.419 0.383 0.986 6.017 5.373 302 304 355 357 4.557315e+06 0.000000e+00 3.740578e+07 0.00000 1 84.CA;84.HA 0 0 0 141 464.585 358.302 0.181 0.527 46.478 3.953 7294.146 1952.590 0.387 2.215 6.076 12.072 457 471 345 371 -8.966753e+06 0.000000e+00 -5.536038e+08 0.00000 1 20.CA;20.HA3 0 0 0 142 254.905 358.465 0.059 0.139 62.838 3.952 4002.097 1953.477 0.230 0.886 3.608 4.830 252 256 353 363 8.388340e+06 0.000000e+00 9.693197e+07 0.00000 1 105.CB;105.HB3 0 0 0 143 214.391 360.096 0.318 0.115 65.999 3.941 3366.009 1962.367 0.430 0.949 6.744 5.172 210 218 358 362 6.029774e+06 0.000000e+00 7.684886e+07 0.00000 1 58.CB;58.HB2 0 0 0 145 242.239 360.225 0.006 0.002 63.826 3.940 3803.233 1963.071 0.430 0.834 6.755 4.544 232 252 354 366 3.150978e+08 0.000000e+00 1.068870e+10 0.00000 1 43.CB;43.HB2 0 0 0 148 412.860 361.820 0.239 0.157 50.514 3.929 6482.045 1971.765 0.381 1.071 5.982 5.836 409 415 358 364 5.865844e+06 0.000000e+00 4.837396e+07 0.00000 1 9.CD;9.HD3 0 0 0 149 198.687 363.260 0.114 0.057 67.224 3.920 3119.465 1979.608 0.416 0.981 6.538 5.344 190 206 355 371 1.537619e+07 0.000000e+00 5.990746e+08 0.00000 1 32.CB;32.HB3 0 0 0 150 278.979 365.974 0.404 0.439 60.960 3.901 4380.076 1994.401 0.444 1.488 6.969 8.110 277 279 364 366 4.549122e+06 0.000000e+00 3.895052e+07 0.00000 1 83.CA;83.HA 0 0 0 151 206.631 367.186 0.762 0.102 66.605 3.893 3244.176 2001.004 0.646 0.887 10.150 4.832 196 216 363 371 7.050581e+06 0.000000e+00 3.084124e+08 0.00000 1 19.CB;19.HB3 0 0 0 154 245.888 369.780 0.006 0.002 63.542 3.875 3860.528 2015.143 0.429 0.842 6.735 4.586 235 255 363 375 9.728144e+07 0.000000e+00 7.047408e+09 0.00000 1 28.CA;28.HA 0 0 0 155 258.235 368.282 0.087 0.082 62.578 3.885 4054.389 2006.978 0.258 0.850 4.049 4.634 255 261 365 371 -8.187712e+06 0.000000e+00 -6.087635e+07 0.00000 1 115.CB;111.HB2 0 0 0 156 278.308 367.880 0.335 1.330 61.012 3.888 4369.533 2004.789 0.363 1.976 5.693 10.771 277 279 366 368 4.498999e+06 0.000000e+00 3.779494e+07 0.00000 1 139.CA;139.HA 0 0 0 157 194.225 368.844 0.078 0.029 67.573 3.882 3049.403 2010.039 0.365 0.790 5.726 4.305 188 200 362 374 -1.675985e+07 0.000000e+00 -4.011999e+08 0.00000 1 143.CB;143.HB 0 0 0 158 266.667 371.263 0.240 0.051 61.920 3.865 4186.769 2023.220 0.466 0.742 7.309 4.045 259 273 367 375 9.720597e+06 0.000000e+00 2.235965e+08 0.00000 1 37.CA;37.HA 0 0 0 159 283.697 372.239 0.531 0.158 60.591 3.858 4454.140 2028.543 0.472 0.931 7.414 5.076 280 286 371 373 4.984106e+06 0.000000e+00 4.114689e+07 0.00000 1 104.CA;104.HA 0 0 0 161 412.007 376.244 0.198 0.168 50.580 3.831 6468.660 2050.368 0.417 1.216 6.546 6.625 406 418 368 384 8.250713e+06 0.000000e+00 3.362557e+08 0.00000 1 52.CD;52.HD2 0 0 0 162 232.388 380.305 0.038 0.012 64.595 3.804 3648.582 2072.497 0.421 0.786 6.609 4.281 222 242 374 386 5.186997e+07 0.000000e+00 1.649655e+09 0.00000 1 38.CB;38.HB2 0 0 0 163 217.023 387.227 0.231 0.108 65.794 3.756 3407.333 2110.217 0.430 0.949 6.753 5.172 211 223 383 391 7.541460e+06 0.000000e+00 1.871821e+08 0.00000 1 71.CB;71.HB2 0 0 0 164 232.392 393.944 0.039 0.009 64.595 3.711 3648.645 2146.827 0.424 0.806 6.652 4.390 222 242 387 399 5.044830e+07 0.000000e+00 1.638220e+09 0.00000 1 38.CB;38.HB3 0 0 0 165 413.086 400.699 0.205 0.354 50.496 3.665 6485.596 2183.637 0.430 1.690 6.750 9.211 407 419 389 411 8.556421e+06 0.000000e+00 4.645727e+08 0.00000 1 9.CD;9.HD2 0 0 0 167 257.874 404.487 0.260 0.236 62.606 3.639 4048.710 2204.279 0.450 1.150 7.073 6.267 251 263 397 411 7.667592e+06 0.000000e+00 2.691545e+08 0.00000 1 89.CA;89.HA 0 0 0 168 320.631 405.691 0.405 0.290 57.710 3.631 5034.028 2210.841 0.415 1.158 6.516 6.310 319 321 404 406 4.785142e+06 0.000000e+00 4.001456e+07 0.00000 1 88.CA;88.HA 0 0 0 171 689.359 444.275 0.312 0.306 28.939 3.368 10823.192 2421.107 0.424 1.373 6.659 7.482 685 693 439 449 6.244272e+06 0.000000e+00 1.306683e+08 0.00000 1 27.CB;27.HB2 0 0 0 173 504.487 464.276 0.042 0.013 43.364 3.232 7920.627 2530.106 0.516 1.000 8.101 5.447 492 516 456 472 7.430698e+07 0.000000e+00 4.216251e+09 0.00000 1 142.CD;142.HD2 0 0 0 174 504.810 470.503 0.030 0.027 43.339 3.189 7925.705 2564.040 0.475 1.199 7.457 6.533 494 514 460 480 7.517385e+07 0.000000e+00 4.786014e+09 0.00000 1 142.CD;142.HD2 0 0 0 175 579.716 476.086 0.084 0.045 37.494 3.151 9101.745 2594.463 0.414 1.135 6.502 6.184 570 588 468 484 2.113900e+07 0.000000e+00 8.271973e+08 0.00000 1 30.CB;30.HB2 0 0 0 177 689.353 492.529 0.295 0.267 28.940 3.039 10823.086 2684.072 0.427 1.167 6.700 6.361 684 694 487 497 6.746965e+06 0.000000e+00 1.367789e+08 0.00000 1 27.CB;27.HB3 0 0 0 178 519.510 493.076 0.007 0.001 42.192 3.036 8156.490 2687.053 0.432 0.678 6.776 3.693 509 529 487 499 3.251212e+08 0.000000e+00 1.016360e+10 0.00000 1 6.CE;6.HE2 0 0 0 180 414.698 493.791 0.360 0.276 50.370 3.031 6510.910 2690.948 0.428 1.249 6.725 6.805 411 417 490 496 5.258220e+06 0.000000e+00 4.434451e+07 0.00000 1 70.CD;70.HD2 0 0 0 182 520.461 498.874 0.005 0.001 42.118 2.996 8171.420 2718.650 0.432 0.879 6.788 4.789 510 530 492 504 4.302900e+08 0.000000e+00 1.639918e+10 0.00000 1 46.CE;46.HE2 0 0 0 184 521.085 502.630 0.005 0.004 42.069 2.970 8181.215 2739.119 0.419 1.150 6.585 6.266 511 531 494 510 3.396240e+08 0.000000e+00 1.821740e+10 0.00000 1 13.CE;13.HE2 0 0 0 186 503.621 516.789 0.100 0.037 43.432 2.874 7907.027 2816.275 0.435 0.942 6.832 5.134 494 512 508 524 2.083725e+07 0.000000e+00 8.615515e+08 0.00000 1 21.CD;21.HD3 0 0 0 187 579.677 517.950 0.087 0.046 37.498 2.866 9101.131 2822.601 0.410 1.135 6.438 6.187 570 588 509 525 2.035267e+07 0.000000e+00 8.450002e+08 0.00000 1 30.CB;30.HB3 0 0 0 190 524.975 526.057 0.023 0.007 41.766 2.811 8242.296 2866.785 0.420 0.862 6.590 4.696 514 534 520 532 7.252548e+07 0.000000e+00 2.505155e+09 0.00000 1 82.CE;82.HE2 0 0 0 191 508.270 527.024 0.090 0.060 43.069 2.804 7980.022 2872.054 0.415 1.200 6.522 6.540 499 517 517 537 9.616572e+06 0.000000e+00 7.512614e+08 0.00000 1 14.CD;14.HD2 0 0 0 194 506.749 539.110 0.187 0.109 43.188 2.722 7956.135 2937.918 0.499 1.419 7.836 7.735 495 517 529 549 1.408964e+07 0.000000e+00 1.070299e+09 0.00000 1 102.CB;102.HB3 0 0 0 195 534.750 539.371 0.022 0.030 41.003 2.720 8395.774 2939.339 0.435 1.542 6.837 8.403 524 544 527 551 8.667125e+07 0.000000e+00 5.082149e+09 0.00000 1 3.CB;3.HB2 0 0 0 196 503.763 545.707 0.082 0.069 43.421 2.677 7909.254 2973.868 0.403 1.139 6.322 6.205 495 511 537 553 1.993115e+07 0.000000e+00 8.945418e+08 0.00000 1 21.CD;21.HD2 0 0 0 198 576.858 548.307 0.103 0.161 37.717 2.659 9056.874 2988.034 0.410 1.575 6.431 8.582 568 584 536 560 1.556187e+07 0.000000e+00 1.040358e+09 0.00000 1 104.CG;104.HG2 0 0 0 203 576.767 551.655 0.110 0.301 37.725 2.637 9055.447 3006.279 0.407 2.045 6.393 11.145 568 584 538 564 1.509851e+07 0.000000e+00 1.044823e+09 0.00000 1 104.CG;104.HG3 0 0 0 204 534.176 555.003 0.020 0.018 41.048 2.614 8386.755 3024.528 0.411 1.436 6.452 7.826 524 544 543 567 8.186262e+07 0.000000e+00 3.848991e+09 0.00000 1 3.CB;3.HB3 0 0 0 205 610.050 556.253 0.164 0.129 35.128 2.605 9578.013 3031.340 0.418 1.140 6.559 6.215 604 616 549 563 1.004197e+07 0.000000e+00 3.245961e+08 0.00000 1 131.CG;131.HG2 0 0 0 206 594.210 560.057 0.111 0.051 36.364 2.579 9329.309 3052.067 0.416 1.047 6.533 5.708 586 602 552 568 1.545469e+07 0.000000e+00 6.469667e+08 0.00000 1 12.CG;12.HG2 0 0 0 211 609.990 570.877 0.084 0.068 35.132 2.506 9577.066 3111.030 0.409 1.186 6.415 6.463 600 618 560 580 2.261413e+07 0.000000e+00 1.125349e+09 0.00000 1 131.CG;131.HG3 0 0 0 214 650.658 578.475 0.028 0.019 31.959 2.454 10215.564 3152.437 0.414 0.982 6.498 5.353 640 660 570 586 6.634687e+07 0.000000e+00 2.472998e+09 0.00000 1 15.CG;15.HG2 0 0 0 218 626.345 590.042 0.011 0.003 33.856 2.375 9833.845 3215.471 0.422 0.828 6.623 4.510 616 636 584 596 1.722300e+08 0.000000e+00 5.772007e+09 0.00000 1 49.CG;49.HG2 0 0 0 220 650.815 596.192 0.027 0.011 31.947 2.333 10218.036 3248.991 0.419 0.918 6.577 5.002 640 660 588 604 6.334972e+07 0.000000e+00 2.251405e+09 0.00000 1 15.CG;15.HG3 0 0 0 222 419.983 601.255 0.324 0.217 49.958 2.299 6593.878 3276.581 0.408 1.057 6.405 5.759 417 421 600 602 4.832794e+06 0.000000e+00 4.005721e+07 0.00000 1 37.CD;37.HD3 0 0 0 223 594.778 603.941 0.007 0.003 36.319 2.281 9338.226 3291.215 0.444 1.130 6.973 6.157 584 604 595 611 2.158865e+08 0.000000e+00 1.445548e+10 0.00000 1 4.CG;4.HG2 0 0 0 224 618.107 603.540 0.098 0.125 34.499 2.283 9704.499 3289.034 0.299 0.901 4.696 4.912 614 622 598 608 -8.850293e+06 0.000000e+00 -1.637242e+08 0.00000 1 12.CB;12.HB2 0 0 0 225 701.099 604.454 0.163 0.206 28.024 2.277 11007.502 3294.013 0.420 1.277 6.593 6.960 694 708 596 612 -1.047516e+07 0.000000e+00 -4.261385e+08 0.00000 1 149.CG;149.HG2 0 0 0 227 841.713 609.651 0.014 0.002 17.052 2.242 13215.200 3322.333 0.431 0.566 6.764 3.082 831 851 605 613 -1.436438e+08 0.000000e+00 -3.203124e+09 0.00000 1 146.CE;146.HE* 0 0 0 229 598.357 615.443 0.038 0.048 36.040 2.202 9394.427 3353.899 0.488 1.705 7.666 9.292 588 608 601 629 6.457982e+07 0.000000e+00 8.339367e+09 0.00000 1 101.CG;101.HG2 0 0 0 230 617.438 615.134 0.169 0.095 34.551 2.204 9694.007 3352.212 0.356 1.061 5.594 5.784 612 622 610 620 -8.950708e+06 0.000000e+00 -1.687916e+08 0.00000 1 12.CB;12.HB3 0 0 0 231 646.926 617.156 0.124 0.275 32.250 2.191 10156.978 3363.232 0.286 1.552 4.484 8.459 644 648 610 624 -6.234819e+06 0.000000e+00 -1.083424e+08 0.00000 1 145.CB;145.HB2 0 0 0 235 683.523 619.442 0.043 0.032 29.395 2.175 10731.559 3375.693 0.423 1.106 6.649 6.029 673 693 611 627 -5.008443e+07 0.000000e+00 -2.218696e+09 0.00000 1 49.CB;49.HB2 0 0 0 236 704.205 619.269 0.146 0.090 27.781 2.176 11056.273 3374.750 0.418 1.053 6.557 5.741 697 711 611 627 -1.188146e+07 0.000000e+00 -4.589403e+08 0.00000 1 9.CG;9.HG3 0 0 0 240 637.539 633.395 0.319 0.405 32.983 2.080 10009.586 3451.729 0.372 1.357 5.844 7.394 636 638 631 635 -4.830753e+06 0.000000e+00 -4.045707e+07 0.00000 1 21.CB;21.HB3 0 0 0 241 705.138 633.268 0.212 0.190 27.708 2.081 11070.918 3451.034 0.433 1.241 6.804 6.764 699 711 625 641 -8.513185e+06 0.000000e+00 -3.569630e+08 0.00000 1 9.CG;9.HG2 0 0 0 243 671.958 636.358 0.019 0.020 30.297 2.060 10549.983 3467.874 0.443 1.308 6.959 7.130 661 681 626 646 -9.560522e+07 0.000000e+00 -5.576345e+09 0.00000 1 5.CB;5.HB2 0 0 0 244 845.839 640.837 0.003 2.000 16.730 2.029 13279.973 3492.284 0.458 0.448 7.192 2.442 835 855 636 644 -6.494803e+08 0.000000e+00 -1.100610e+10 0.00000 1 15.CE;15.HE* 0 0 0 245 683.433 643.365 0.038 0.028 29.402 2.012 10730.147 3506.061 0.453 1.217 7.105 6.632 673 693 633 653 -5.944164e+07 0.000000e+00 -3.695603e+09 0.00000 1 49.CB;49.HB3 0 0 0 246 637.171 646.999 0.079 0.045 33.011 1.987 10003.818 3525.863 0.385 1.073 6.040 5.847 630 644 638 654 1.820322e+07 0.000000e+00 6.242130e+08 0.00000 1 22.CB;22.HB 0 0 0 248 584.495 649.604 0.319 0.357 37.122 1.970 9176.785 3540.063 0.426 1.423 6.686 7.753 579 589 642 656 6.854406e+06 0.000000e+00 1.905214e+08 0.00000 1 28.CB;28.HB 0 0 0 249 671.879 649.986 0.017 0.009 30.303 1.967 10548.738 3542.141 0.437 1.210 6.857 6.595 661 681 639 659 -1.088717e+08 0.000000e+00 -6.009845e+09 0.00000 1 5.CB;5.HB3 0 0 0 251 693.475 657.255 0.505 0.259 28.618 1.917 10887.803 3581.753 0.478 1.227 7.503 6.686 690 696 654 660 -5.193072e+06 0.000000e+00 -4.404015e+07 0.00000 1 83.CB;83.HB2 0 0 0 252 649.726 660.200 0.462 0.229 32.032 1.897 10200.927 3597.804 0.550 1.462 8.628 7.969 640 658 650 670 -7.647807e+06 0.000000e+00 -5.263291e+08 0.00000 1 9.CB;9.HB3 0 0 0 256 675.690 666.401 0.117 0.088 30.006 1.855 10608.582 3631.600 0.472 1.231 7.403 6.708 665 685 656 676 -1.987379e+07 0.000000e+00 -1.284790e+09 0.00000 1 35.CB;35.HB3 0 0 0 257 640.886 666.995 0.043 0.022 32.722 1.851 10062.140 3634.835 0.459 1.159 7.201 6.315 630 650 658 674 -4.591863e+07 0.000000e+00 -2.644004e+09 0.00000 1 6.CB;6.HB2 0 0 0 258 616.572 674.575 0.059 0.033 34.619 1.799 9680.397 3676.142 0.412 0.933 6.474 5.084 607 625 666 682 -3.253318e+07 0.000000e+00 -1.192394e+09 0.00000 1 15.CB;15.HB2 0 0 0 260 655.016 678.335 0.264 0.189 31.619 1.774 10283.982 3696.634 0.539 1.289 8.461 7.024 646 664 669 687 -1.037963e+07 0.000000e+00 -5.703946e+08 0.00000 1 117.CB;117.HB2 0 0 0 261 710.942 677.513 0.168 0.146 27.255 1.779 11162.047 3692.152 0.477 1.191 7.494 6.489 701 719 667 687 -1.320796e+07 0.000000e+00 -7.536565e+08 0.00000 1 70.CG;70.HG2 0 0 0 262 800.132 678.770 0.061 0.019 20.296 1.771 12562.368 3699.004 0.414 0.756 6.495 4.122 791 809 672 684 2.709905e+07 0.000000e+00 8.010112e+08 0.00000 1 116.CB;116.HB* 0 0 0 263 527.018 679.973 0.108 0.060 41.606 1.763 8274.368 3705.558 0.410 1.116 6.444 6.083 519 535 671 687 1.455844e+07 0.000000e+00 6.064076e+08 0.00000 1 158.CB;158.HB 0 0 0 264 639.497 680.044 0.049 0.022 32.830 1.762 10040.336 3705.945 0.461 1.250 7.233 6.810 629 649 670 690 -5.245920e+07 0.000000e+00 -3.214048e+09 0.00000 1 6.CB;6.HB3 0 0 0 267 655.885 684.964 0.310 0.217 31.551 1.729 10297.625 3732.756 0.523 1.591 8.214 8.668 648 662 674 694 -8.486187e+06 0.000000e+00 -4.971429e+08 0.00000 1 149.CB; 0 0 0 271 687.795 687.380 0.013 0.009 29.062 1.712 10798.625 3745.924 0.439 1.032 6.895 5.625 677 697 679 695 -1.484572e+08 0.000000e+00 -8.083806e+09 0.00000 1 46.CD;46.HD2 0 0 0 272 624.655 687.741 0.124 0.149 33.988 1.710 9807.313 3747.891 0.400 1.546 6.282 8.424 616 632 676 698 -1.368047e+07 0.000000e+00 -7.412474e+08 0.00000 1 13.CB;13.HB2 0 0 0 275 709.631 693.380 0.133 0.112 27.358 1.671 11141.468 3778.622 0.486 1.356 7.624 7.391 699 719 683 703 -1.838555e+07 0.000000e+00 -1.263091e+09 0.00000 1 70.CG;70.HG3 0 0 0 278 624.651 697.146 0.111 0.063 33.988 1.646 9807.249 3799.142 0.419 1.148 6.581 6.255 616 632 689 705 -1.654445e+07 0.000000e+00 -7.188726e+08 0.00000 1 13.CB;13.HB3 0 0 0 279 678.060 705.763 0.140 0.092 29.821 1.587 10645.781 3846.103 0.422 1.107 6.618 6.034 671 685 697 713 -1.205380e+07 0.000000e+00 -4.620382e+08 0.00000 1 127.CB;127.HB2 0 0 0 284 622.798 714.644 0.148 0.175 34.133 1.527 9778.160 3894.501 0.417 1.318 6.542 7.182 615 629 705 723 -1.149798e+07 0.000000e+00 -4.712527e+08 0.00000 1 54.CB;54.HB2 0 0 0 286 726.452 715.884 0.299 0.144 26.045 1.518 11405.559 3901.257 0.463 1.223 7.267 6.664 719 733 708 722 -8.292714e+06 0.000000e+00 -2.933057e+08 0.00000 1 97.CG;97.HG2 0 0 0 287 813.045 719.053 0.024 0.009 19.289 1.497 12765.105 3918.528 0.453 0.822 7.119 4.477 803 823 713 725 9.058302e+07 0.000000e+00 3.521685e+09 0.00000 1 53.CB;53.HB* 0 0 0 288 678.734 720.841 0.062 0.027 29.768 1.484 10656.375 3928.270 0.424 1.010 6.656 5.506 669 687 712 728 -2.992766e+07 0.000000e+00 -1.196455e+09 0.00000 1 82.CD;82.HD2 0 0 0 291 744.179 722.087 0.017 0.030 24.662 1.476 11683.878 3935.061 0.414 1.812 6.505 9.873 734 754 708 736 -9.014604e+07 0.000000e+00 -7.501765e+09 0.00000 1 6.CG;6.HG2 0 0 0 293 718.388 729.231 0.086 0.058 26.674 1.427 11278.953 3973.993 0.423 1.216 6.649 6.627 708 728 719 739 -2.303311e+07 0.000000e+00 -1.260933e+09 0.00000 1 54.CG;54.HG2 0 0 0 295 815.158 729.529 0.006 0.001 19.124 1.425 12798.271 3975.617 0.440 0.603 6.909 3.285 805 825 725 733 3.280609e+08 0.000000e+00 7.909587e+09 0.00000 1 2.CB;2.HB* 0 0 0 297 778.152 729.909 0.032 0.005 22.011 1.423 12217.275 3977.686 0.404 0.595 6.350 3.241 770 786 725 733 5.000014e+07 0.000000e+00 1.032662e+09 0.00000 1 81.CG2;81.HG2* 0 0 0 300 677.239 732.453 0.188 0.442 29.885 1.405 10632.903 3991.553 0.407 1.881 6.390 10.248 671 683 718 746 -8.941921e+06 0.000000e+00 -6.444795e+08 0.00000 1 36.CB;36.HB2 0 0 0 303 803.314 741.433 0.076 0.026 20.048 1.344 12612.324 4040.487 0.438 0.745 6.877 4.061 793 813 735 747 2.714319e+07 0.000000e+00 9.017005e+08 0.00000 1 137.CB;137.HB* 0 0 0 305 701.275 743.490 0.173 0.176 28.010 1.330 11010.278 4051.700 0.430 1.204 6.757 6.563 694 708 735 751 -1.120924e+07 0.000000e+00 -4.356977e+08 0.00000 1 14.CG;14.HG2 0 0 0 307 790.664 753.042 0.019 0.003 21.035 1.265 12413.710 4103.756 0.445 0.676 6.993 3.686 780 800 747 759 1.120825e+08 0.000000e+00 3.407924e+09 0.00000 1 31.CB;31.HB* 0 0 0 310 703.088 755.260 0.154 0.156 27.868 1.250 11038.741 4115.842 0.423 1.334 6.635 7.268 696 710 745 765 -1.095237e+07 0.000000e+00 -5.635853e+08 0.00000 1 28.CG1;28.HG13 0 0 0 311 734.992 758.811 0.129 0.085 25.379 1.226 11539.635 4135.193 0.418 1.130 6.557 6.157 726 742 750 766 -1.302426e+07 0.000000e+00 -5.852785e+08 0.00000 1 13.CG;13.HG2 0 0 0 312 744.419 760.103 0.053 0.059 24.643 1.217 11687.644 4142.230 0.421 1.717 6.617 9.355 734 754 746 774 -3.479970e+07 0.000000e+00 -2.671334e+09 0.00000 1 77.CG;77.HG3 0 0 0 314 714.322 762.567 0.198 0.254 26.992 1.200 11215.114 4155.659 0.457 1.554 7.173 8.470 706 722 750 774 -1.108510e+07 0.000000e+00 -7.261681e+08 0.00000 1 89.CG1;89.HG13 0 0 0 316 772.766 765.325 0.071 0.024 22.432 1.181 12132.700 4170.690 0.417 0.751 6.550 4.090 763 781 759 771 2.494156e+07 0.000000e+00 7.391505e+08 0.00000 1 62.CG1;62.HG1* 0 0 0 318 797.241 769.469 0.040 0.014 20.522 1.153 12516.964 4193.275 0.427 0.703 6.701 3.833 787 807 763 775 4.705379e+07 0.000000e+00 1.453135e+09 0.00000 1 124.CB;124.HB* 0 0 0 319 827.394 771.597 0.040 0.011 18.169 1.139 12990.380 4204.871 0.419 0.675 6.573 3.681 817 837 765 777 5.026037e+07 0.000000e+00 1.439062e+09 0.00000 1 96.CG2;96.HG2* 0 0 0 320 736.517 777.021 0.076 0.087 25.260 1.102 11563.575 4234.430 0.304 0.966 4.766 5.267 732 740 769 785 -1.244926e+07 0.000000e+00 -3.217708e+08 0.00000 1 13.CG;13.HG3 0 0 0 323 787.987 781.510 0.027 0.009 21.244 1.071 12371.683 4258.893 0.422 0.671 6.620 3.654 777 797 775 787 6.440857e+07 0.000000e+00 1.999225e+09 0.00000 1 79.CG2;79.HG2* 0 0 0 324 745.502 784.323 0.301 0.122 24.559 1.052 11704.650 4274.222 0.513 1.020 8.053 5.561 736 754 777 791 -8.687247e+06 0.000000e+00 -3.582828e+08 0.00000 1 82.CG;82.HG3 0 0 0 325 759.442 784.035 0.147 0.054 23.471 1.054 11923.518 4272.651 0.291 0.668 4.562 3.639 757 761 782 786 -6.051098e+06 0.000000e+00 -4.382005e+07 0.00000 1 7.CD2;7.HD2* 0 0 0 326 775.629 783.996 0.012 0.001 22.208 1.054 12177.656 4272.441 0.442 0.573 6.946 3.125 765 785 779 787 1.795468e+08 0.000000e+00 4.175080e+09 0.00000 1 22.CG1;22.HG1* 0 0 0 328 813.307 783.975 0.015 0.002 19.268 1.054 12769.217 4272.323 0.433 0.621 6.803 3.382 803 823 779 787 1.302838e+08 0.000000e+00 3.143900e+09 0.00000 1 158.CG2;158.HG2* 0 0 0 330 782.961 788.363 0.088 0.013 21.636 1.025 12292.765 4296.236 0.604 0.819 9.486 4.462 768 796 782 794 3.621596e+07 0.000000e+00 2.658118e+09 0.00000 1 162.CG2;162.HG2* 0 0 0 332 845.344 788.306 0.069 0.021 16.769 1.025 13272.200 4295.928 0.454 0.786 7.129 4.281 835 855 782 794 3.139793e+07 0.000000e+00 1.204113e+09 0.00000 1 107.CB;107.HB* 0 0 0 334 768.274 790.230 0.012 0.002 22.782 1.012 12062.178 4306.411 0.433 0.658 6.798 3.588 758 778 784 796 1.669827e+08 0.000000e+00 4.824957e+09 0.00000 1 143.CG2;143.HG2* 0 0 0 335 872.032 791.623 0.059 0.020 14.686 1.002 13691.217 4314.004 0.468 0.805 7.354 4.389 862 882 785 797 3.687535e+07 0.000000e+00 1.583278e+09 0.00000 1 158.CD1;158.HD1* 0 0 0 336 879.602 792.021 0.072 0.011 14.096 1.000 13810.068 4316.173 0.472 0.754 7.407 4.108 869 889 786 798 3.711901e+07 0.000000e+00 1.395574e+09 0.00000 1 93.CD1;93.HD1* 0 0 0 337 839.956 793.071 0.037 0.007 17.189 0.993 13187.614 4321.897 0.434 0.672 6.820 3.664 830 848 787 799 4.821836e+07 0.000000e+00 1.359957e+09 0.00000 1 93.CG2;93.HG2* 0 0 0 339 830.430 802.504 0.033 0.014 17.932 0.928 13038.047 4373.300 0.407 0.898 6.383 4.896 821 839 796 808 -5.338752e+06 0.000000e+00 -2.814671e+08 0.00000 1 130.CE;130.HE* 0 0 0 340 703.327 796.822 0.164 0.102 27.850 0.967 11042.495 4342.335 0.393 1.088 6.170 5.927 697 709 789 803 -9.812203e+06 0.000000e+00 -3.114098e+08 0.00000 1 28.CG1;28.HG12 0 0 0 342 787.302 801.630 0.030 0.004 21.297 0.934 12360.933 4368.539 0.528 0.669 8.286 3.646 775 799 795 807 8.030035e+07 0.000000e+00 3.862854e+09 0.00000 1 29.CG2;29.HG2* 0 0 0 347 723.878 817.848 0.074 0.030 26.246 0.824 11365.147 4456.919 0.342 0.730 5.374 3.978 717 729 812 822 1.543065e+07 0.000000e+00 2.974342e+08 0.00000 1 141.CD2;141.HD2* 0 0 0 348 870.554 817.665 0.055 0.017 14.802 0.825 13668.014 4455.922 0.428 0.789 6.712 4.302 860 880 811 823 3.848041e+07 0.000000e+00 1.301289e+09 0.00000 1 96.CD1;96.HD1* 0 0 0 349 735.608 818.841 0.038 0.006 25.331 0.817 11549.310 4462.330 0.425 0.640 6.675 3.488 725 745 814 822 5.240428e+07 0.000000e+00 1.263133e+09 0.00000 1 88.CD1;88.HD1* 0 0 0 350 661.490 821.052 0.266 0.147 31.114 0.802 10385.635 4474.379 0.433 1.307 6.804 7.121 656 666 814 828 -8.344704e+06 0.000000e+00 -2.231834e+08 0.00000 1 109.CB;109.HB2 0 0 0 351 785.192 820.799 0.013 0.002 21.462 0.804 12327.799 4473.000 0.429 0.614 6.738 3.348 775 795 816 824 1.468856e+08 0.000000e+00 3.481739e+09 0.00000 1 22.CG2; 0 0 0 353 757.462 821.708 0.028 0.006 23.626 0.797 11892.433 4477.954 0.419 0.650 6.580 3.542 748 766 815 827 7.621534e+07 0.000000e+00 2.001105e+09 0.00000 1 7.CD2;7.HD1* 0 0 0 354 849.582 823.400 0.060 0.018 16.438 0.786 13338.741 4487.171 0.443 0.761 6.957 4.148 839 859 817 829 3.986344e+07 0.000000e+00 1.487418e+09 0.00000 1 89.CG2;89.HG2* 0 0 0 355 841.562 825.962 0.025 0.003 17.064 0.769 13212.820 4501.134 0.439 0.614 6.887 3.347 831 851 821 829 8.031267e+07 0.000000e+00 2.109765e+09 0.00000 1 28.CG2;28.HG2* 0 0 0 356 862.407 825.624 0.058 0.021 15.437 0.771 13540.106 4499.295 0.414 0.801 6.498 4.367 853 871 819 831 3.455210e+07 0.000000e+00 1.076887e+09 0.00000 1 156.CD1;156.HD1* 0 0 0 357 746.237 829.832 0.406 0.176 24.502 0.742 11716.193 4522.227 0.508 1.225 7.979 6.676 741 751 824 834 -6.342632e+06 0.000000e+00 -1.355243e+08 0.00000 1 82.CG;82.HG2 0 0 0 358 765.481 830.069 0.055 0.007 23.000 0.741 12018.329 4523.518 0.437 0.648 6.856 3.531 755 775 824 836 4.231714e+07 0.000000e+00 1.241149e+09 0.00000 1 106.CD*;106.HD2* 0 0 0 360 904.740 831.286 0.013 0.003 12.134 0.732 14204.747 4530.151 0.426 0.667 6.695 3.635 894 914 825 837 1.495487e+08 0.000000e+00 4.197411e+09 0.00000 1 28.CD1;28.HD1* 0 0 0 362 925.686 834.025 0.038 0.009 10.500 0.714 14533.598 4545.073 0.418 0.792 6.567 4.318 915 935 828 840 4.787988e+07 0.000000e+00 1.560636e+09 0.00000 1 89.CD1;89.HD1* 0 0 0 363 713.701 835.040 0.225 0.045 27.040 0.707 11205.359 4550.609 0.462 0.762 7.253 4.152 707 719 831 839 9.375086e+06 0.000000e+00 2.215524e+08 0.00000 1 61.CD2;61.HD2* 0 0 0 364 799.035 835.668 0.037 0.011 20.382 0.702 12545.139 4554.028 0.420 0.698 6.596 3.805 789 809 829 841 4.549925e+07 0.000000e+00 1.354872e+09 0.00000 1 150.CG1;150.HG1* 0 0 0 365 897.076 839.895 0.143 0.031 12.732 0.674 14084.421 4577.062 0.446 0.737 7.005 4.015 888 906 835 843 1.337694e+07 0.000000e+00 3.516640e+08 0.00000 1 78.CD1;78.HD1* 0 0 0 366 719.424 841.379 0.062 0.017 26.594 0.664 11295.219 4585.151 0.421 0.707 6.609 3.852 710 728 835 847 3.302100e+07 0.000000e+00 9.497665e+08 0.00000 1 106.CD*;106.HD1* 0 0 0 367 770.075 842.974 0.020 0.003 22.642 0.653 12090.460 4593.842 0.431 0.605 6.769 3.297 760 780 838 846 8.976330e+07 0.000000e+00 2.115596e+09 0.00000 1 88.CD2;88.HD2* 0 0 0 369 661.440 845.894 0.294 0.301 31.118 0.633 10384.855 4609.757 0.416 1.335 6.539 7.273 657 665 841 849 -4.934610e+06 0.000000e+00 -1.040191e+08 0.00000 1 37.CB;37.HB3 0 0 0 370 729.501 852.801 0.488 0.182 25.807 0.586 11453.429 4647.399 0.490 1.147 7.690 6.251 726 732 850 854 -5.334813e+06 0.000000e+00 -4.518996e+07 0.00000 1 37.CG;37.HG3 0 0 0 372 750.792 854.073 0.035 0.006 24.146 0.577 11787.700 4654.331 0.424 0.662 6.662 3.610 740 760 848 860 5.057058e+07 0.000000e+00 1.446499e+09 0.00000 1 60.CD2;60.HD2* 0 0 0 373 776.726 857.443 0.064 0.021 22.123 0.554 12194.878 4672.694 0.430 0.707 6.758 3.855 766 786 851 863 3.069578e+07 0.000000e+00 9.725172e+08 0.00000 1 141.CD1;141.HD1* 0 0 0 374 849.322 856.747 0.061 0.015 16.458 0.559 13334.657 4668.898 0.424 0.711 6.654 3.877 840 858 850 862 3.124519e+07 0.000000e+00 9.002676e+08 0.00000 1 78.CG2;78.HG2* 0 0 0 376 770.385 870.253 0.031 0.006 22.617 0.467 12095.319 4742.500 0.427 0.644 6.705 3.511 760 780 866 874 6.624519e+07 0.000000e+00 1.624097e+09 0.00000 1 160.CD1;160.HD1* 0 0 0 377 826.738 873.746 0.059 0.016 18.220 0.443 12980.084 4761.539 0.420 0.717 6.601 3.909 817 835 867 879 3.063843e+07 0.000000e+00 8.884010e+08 0.00000 1 156.CG2;156.HG2* 0 0 0 379 730.004 891.156 0.036 0.007 25.768 0.325 11461.327 4856.414 0.425 0.644 6.672 3.510 720 740 887 895 4.694174e+07 0.000000e+00 1.147906e+09 0.00000 1 160.CD2;160.HD2* 0 0 0 380 720.049 897.731 0.088 0.029 26.545 0.280 11305.031 4892.246 0.412 0.749 6.470 4.081 711 729 891 903 1.845311e+07 0.000000e+00 5.457908e+08 0.00000 1 122.CD1;122.HD1* 0 0 0 381 721.422 916.800 0.060 0.012 26.438 0.150 11326.580 4996.163 0.424 0.689 6.655 3.757 712 730 910 922 3.450031e+07 0.000000e+00 9.785968e+08 0.00000 1 60.CD1;60.HD1* 0 0 0 382 791.509 924.053 0.055 0.009 20.969 0.101 12426.972 5035.691 0.428 0.680 6.727 3.706 781 801 918 930 3.938991e+07 0.000000e+00 1.168364e+09 0.00000 1 55.CG1;55.HG1* 0 0 0 383 729.740 942.150 0.254 0.114 25.789 -0.023 11457.187 5134.310 0.409 0.981 6.424 5.345 725 733 938 946 -6.704244e+06 0.000000e+00 -1.302057e+08 0.00000 1 37.CG;37.HG2 0 0 0 384 872.507 946.883 0.069 0.015 14.649 -0.055 13698.670 5160.103 0.424 0.769 6.660 4.189 863 881 940 952 3.111223e+07 0.000000e+00 9.485839e+08 0.00000 1 159.CD1;159.HD1* 0 0 0 385 805.262 988.469 0.114 0.056 19.896 -0.338 12642.904 5386.727 0.408 0.808 6.407 4.401 798 812 982 994 1.540680e+07 0.000000e+00 4.273892e+08 0.00000 1 61.CD1;61.HD1* 0 0 0 386 830.343 1023.124 0.048 0.009 17.939 -0.574 13036.686 5575.583 0.427 0.673 6.709 3.670 820 840 1017 1029 4.120308e+07 0.000000e+00 1.212146e+09 0.00000 1 55.CG2;55.HG2* 0 0 0 387 336.049 315.112 2.000 2.000 56.507 4.247 5276.088 1717.222 8.056 8.808 126.483 47.998 335 337 314 316 6.774841e+07 0.000000e+00 5.756623e+08 0.00000 1 5.CA;5.HA 0 0 0 389 483.658 470.019 2.000 2.000 44.989 3.193 7593.600 2561.398 6.203 9.525 97.389 51.906 482 484 469 471 -3.578727e+06 0.000000e+00 -3.056934e+07 0.00000 1 10.CA;10.HA3 0 0 0 391 482.413 348.644 2.000 2.000 45.087 4.019 7574.051 1899.958 10.339 17.390 162.318 94.765 481 483 347 349 -4.130326e+07 0.000000e+00 -4.169324e+08 0.00000 1 10.CA;10.HA2 0 0 0 392 319.996 396.235 2.000 2.000 57.759 3.695 5024.048 2159.311 6.969 26.295 109.410 143.298 318 320 395 397 2.236196e+06 0.000000e+00 1.929599e+07 0.00000 1 119.CA;119.HA 0 0 0 393 308.806 278.106 2.000 2.000 58.632 4.500 4848.368 1515.555 6.914 4.795 108.556 26.131 307 309 277 279 1.807392e+08 0.000000e+00 1.446207e+09 0.00000 1 43.CA;43.HA 0 0 0 394 336.557 302.668 2.000 2.000 56.467 4.332 5284.062 1649.411 7.716 19.261 121.144 104.966 335 337 301 303 5.520134e+07 0.000000e+00 4.742098e+08 0.00000 1 46.CA;46.HA 0 0 0 395 475.963 357.255 2.000 2.000 45.590 3.960 7472.798 1946.888 11.249 12.135 176.620 66.129 474 476 356 358 -1.462665e+08 0.000000e+00 -1.259585e+09 0.00000 1 48.CA;48.HA2 0 0 0 396 483.191 357.173 2.000 2.000 45.026 3.961 7586.271 1946.436 12.410 8.898 194.834 48.491 482 484 356 358 -1.164293e+08 0.000000e+00 -1.024667e+09 0.00000 1 50.CA;50.HA2 0 0 0 397 355.991 224.294 2.000 2.000 54.951 4.866 5589.183 1222.307 9.338 13.893 146.608 75.709 354 356 223 225 1.130648e+07 0.000000e+00 9.741059e+07 0.00000 1 56.CA;56.HA 0 0 0 398 341.408 94.933 2.000 2.000 56.089 5.747 5360.236 517.344 8.288 12.620 130.129 68.773 340 342 93 95 2.373666e+06 0.000000e+00 2.059168e+07 0.00000 1 57.CA;57.HA 0 0 0 399 339.403 75.945 2.000 2.000 56.245 5.876 5328.756 413.869 7.461 12.247 117.133 66.740 338 340 74 76 2.351560e+06 0.000000e+00 1.988499e+07 0.00000 1 58.CA;58.HA 0 0 0 400 360.879 24.701 2.000 2.000 54.569 6.225 5665.928 134.611 7.120 11.424 111.782 62.254 359 361 23 25 1.729157e+06 0.000000e+00 1.467015e+07 0.00000 1 59.CA;59.HA 0 0 0 401 315.220 287.279 2.000 2.000 58.132 4.437 4949.076 1565.547 35.458 20.837 556.710 113.555 314 316 286 288 5.608962e+06 0.000000e+00 4.953927e+07 0.00000 1 71.CA;71.HA 0 0 0 402 331.325 196.700 2.000 2.000 56.875 5.054 5201.924 1071.928 10.008 8.496 157.134 46.302 330 332 195 197 3.702143e+06 0.000000e+00 3.146427e+07 0.00000 1 72.CA;72.HA 0 0 0 403 330.350 417.532 2.000 2.000 56.951 3.550 5186.613 2275.367 6.899 6.648 108.311 36.227 329 331 416 418 3.795626e+06 0.000000e+00 3.140629e+07 0.00000 1 74.CA;74.HA 0 0 0 404 351.556 248.626 2.000 2.000 55.297 4.700 5519.549 1354.907 6.378 8.456 100.129 46.080 350 352 247 249 5.415166e+06 0.000000e+00 4.670590e+07 0.00000 1 77.CA;77.HA 0 0 0 405 278.347 371.541 2.000 2.000 61.009 3.863 4370.143 2024.737 12.529 13.376 196.711 72.896 277 279 370 372 3.186778e+06 0.000000e+00 2.806809e+07 0.00000 1 78.CA;78.HA 0 0 0 406 278.331 262.123 2.000 2.000 61.010 4.608 4369.904 1428.456 7.419 7.288 116.486 39.718 277 279 261 263 3.965492e+06 0.000000e+00 3.279431e+07 0.00000 1 81.CA;81.HA 0 0 0 407 354.891 352.118 2.000 2.000 55.036 3.995 5571.924 1918.893 6.351 8.783 99.712 47.863 353 355 351 353 3.593890e+06 0.000000e+00 2.997202e+07 0.00000 1 85.CA;85.HA 0 0 0 408 298.485 346.089 2.000 2.000 59.438 4.037 4686.329 1886.035 13.427 15.776 210.811 85.973 297 299 345 347 1.007054e+07 0.000000e+00 8.791532e+07 0.00000 1 87.CA;87.HA 0 0 0 409 341.730 274.456 2.000 2.000 56.063 4.524 5365.277 1495.668 7.685 5.048 120.663 27.510 340 342 273 275 9.320522e+06 0.000000e+00 7.485957e+07 0.00000 1 90.CA;90.HA 0 0 0 410 457.755 371.344 2.000 2.000 47.010 3.865 7186.923 2023.664 8.193 28.583 128.630 155.766 456 458 370 372 -2.947444e+06 0.000000e+00 -2.564148e+07 0.00000 1 91.CA;91.HA2 0 0 0 411 293.534 334.652 2.000 2.000 59.824 4.114 4608.588 1823.711 8.820 8.089 138.484 44.080 292 294 333 335 8.798963e+06 0.000000e+00 7.544032e+07 0.00000 1 97.CA;97.HA 0 0 0 412 479.379 363.296 2.000 2.000 45.323 3.919 7526.428 1979.803 8.783 18.716 137.900 101.994 478 480 362 364 -5.794495e+07 0.000000e+00 -5.140457e+08 0.00000 1 99.CA;99.HA3 0 0 0 413 304.184 344.474 2.000 2.000 58.993 4.048 4775.802 1877.234 11.444 7.775 179.667 42.372 303 305 343 345 1.312206e+07 0.000000e+00 1.126744e+08 0.00000 1 100.CA;100.HA 0 0 0 414 364.359 255.834 2.000 2.000 54.298 4.651 5720.560 1394.184 10.098 12.853 158.535 70.045 363 365 254 256 1.257947e+07 0.000000e+00 1.125101e+08 0.00000 1 101.CA;101.HA 0 0 0 415 323.260 352.839 2.000 2.000 57.505 3.991 5075.299 1922.818 11.014 62.039 172.922 338.086 322 324 351 353 4.437571e+06 0.000000e+00 3.849535e+07 0.00000 1 106.CA;106.HA 0 0 0 416 348.516 404.568 2.000 2.000 55.534 3.638 5471.832 2204.721 6.568 7.795 103.116 42.480 347 349 403 405 3.524242e+06 0.000000e+00 2.942355e+07 0.00000 1 107.CA;107.HA 0 0 0 417 321.882 239.854 2.000 2.000 57.612 4.760 5053.659 1307.100 29.422 17.729 461.936 96.615 320 322 238 240 3.186656e+06 0.000000e+00 2.567706e+07 0.00000 1 110.CA;110.HA 0 0 0 418 325.753 245.728 2.000 2.000 57.310 4.720 5114.434 1339.114 8.601 5.046 135.041 27.497 324 326 244 246 3.186045e+06 0.000000e+00 2.594146e+07 0.00000 1 111.CA;111.HA 0 0 0 419 290.659 260.241 2.000 2.000 60.048 4.621 4563.448 1418.201 6.730 7.183 105.665 39.146 289 291 259 261 2.344898e+06 0.000000e+00 1.920586e+07 0.00000 1 113.CA;113.HA 0 0 0 420 485.679 293.227 2.000 2.000 44.832 4.397 7625.336 1597.961 15.613 82.295 245.136 448.474 484 486 292 294 -1.740775e+06 0.000000e+00 -1.509120e+07 0.00000 1 120.CA;120.HA2 0 0 0 422 343.670 238.060 2.000 2.000 55.912 4.772 5395.751 1297.323 28.364 33.350 445.332 181.741 342 344 237 239 3.063498e+06 0.000000e+00 2.951741e+07 0.00000 1 121.CA;121.HA 0 0 0 423 415.824 151.926 2.000 2.000 50.282 5.359 6528.593 827.931 6.883 11.898 108.069 64.840 414 416 150 152 1.996099e+06 0.000000e+00 1.689179e+07 0.00000 1 124.CA;124.HA 0 0 0 424 342.165 189.178 2.000 2.000 56.029 5.105 5372.115 1030.937 11.572 57.796 181.684 314.965 341 343 188 190 3.819999e+06 0.000000e+00 3.273422e+07 0.00000 1 125.CA;125.HA 0 0 0 425 333.422 142.783 2.000 2.000 56.712 5.421 5234.839 778.108 8.237 9.822 129.329 53.528 332 334 141 143 3.433360e+06 0.000000e+00 2.892477e+07 0.00000 1 126.CA;126.HA 0 0 0 427 479.832 295.302 2.000 2.000 45.288 4.382 7533.537 1609.267 17.556 124.420 275.633 678.033 478 480 294 296 -2.051716e+06 0.000000e+00 -1.829660e+07 0.00000 1 128.CA;128.HA2 0 0 0 428 316.809 289.926 2.000 2.000 58.008 4.419 4974.021 1579.973 22.106 32.358 347.065 176.334 315 317 288 290 4.468330e+06 0.000000e+00 3.941483e+07 0.00000 1 129.CA;129.HA 0 0 0 429 360.778 332.767 2.000 2.000 54.577 4.127 5664.347 1813.439 15.649 5.321 245.702 28.996 359 361 331 333 3.075336e+06 0.000000e+00 2.395991e+07 0.00000 1 137.CA;137.HA 0 0 0 430 391.105 290.592 2.000 2.000 52.211 4.414 6140.488 1583.603 12.187 6.818 191.337 37.156 390 392 289 291 5.736448e+06 0.000000e+00 4.949727e+07 0.00000 1 140.CA;140.HA 0 0 0 431 359.708 313.979 2.000 2.000 54.661 4.255 5647.542 1711.048 7.609 10.833 119.464 59.034 358 360 312 314 2.758429e+06 0.000000e+00 2.471935e+07 0.00000 1 141.CA;141.HA 0 0 0 432 354.819 295.017 2.000 2.000 55.042 4.384 5570.791 1607.715 3.594 6.754 56.433 36.808 353 355 294 296 3.659177e+06 0.000000e+00 2.841809e+07 0.00000 1 142.CA;142.HA 0 0 0 433 209.178 464.949 2.000 2.000 66.406 3.227 3284.178 2533.769 6.996 8.316 109.844 45.318 208 210 463 465 2.851424e+06 0.000000e+00 2.374688e+07 0.00000 1 143.CA;143.HA 0 0 0 434 481.807 315.396 2.000 2.000 45.134 4.246 7564.549 1718.773 10.207 28.855 160.247 157.250 480 482 314 316 -3.743550e+06 0.000000e+00 -3.311677e+07 0.00000 1 144.CA;144.HA2 0 0 0 435 346.704 299.350 2.000 2.000 55.675 4.355 5443.376 1631.326 16.858 8.834 264.681 48.142 345 347 298 300 1.317276e+07 0.000000e+00 1.311864e+08 0.00000 1 145.CA;145.HA 0 0 0 436 381.414 110.203 2.000 2.000 52.967 5.643 5988.330 600.561 8.063 8.672 126.590 47.257 380 382 109 111 2.374027e+06 0.000000e+00 2.012126e+07 0.00000 1 146.CA;146.HA 0 0 0 437 299.440 296.954 2.000 2.000 59.363 4.371 4701.321 1618.270 53.215 30.396 835.495 165.645 298 300 295 297 4.885960e+06 0.000000e+00 4.217336e+07 0.00000 1 147.CA;147.HA 0 0 0 438 488.878 278.989 2.000 2.000 44.582 4.493 7675.561 1520.369 16.109 15.939 252.912 86.860 487 489 277 279 -2.396432e+06 0.000000e+00 -2.043068e+07 0.00000 1 148.CA;148.HA2 0 0 0 440 317.884 188.844 2.000 2.000 57.924 5.107 4990.886 1029.119 17.877 9.295 280.675 50.655 316 318 187 189 2.532241e+06 0.000000e+00 2.186057e+07 0.00000 1 151.CA;151.HA 0 0 0 441 282.101 205.799 2.000 2.000 60.716 4.992 4429.086 1121.515 9.237 10.415 145.030 56.758 281 283 204 206 3.953364e+06 0.000000e+00 3.357995e+07 0.00000 1 152.CA;152.HA 0 0 0 442 337.634 246.835 2.000 2.000 56.383 4.712 5300.982 1345.142 5.349 3.955 83.984 21.555 336 338 245 247 1.895229e+06 0.000000e+00 1.289656e+07 0.00000 1 153.CA;153.HA 0 0 0 443 478.429 357.279 2.000 2.000 45.397 3.960 7511.503 1947.016 9.963 11.815 156.429 64.389 477 479 356 358 -1.812046e+08 0.000000e+00 -1.579223e+09 0.00000 1 155.CA;155.HA2 0 0 0 444 290.060 202.498 2.000 2.000 60.095 5.014 4554.050 1103.525 17.221 14.338 270.378 78.138 289 291 201 203 2.279801e+06 0.000000e+00 1.949636e+07 0.00000 1 156.CA;156.HA 0 0 0 445 369.713 62.862 2.000 2.000 53.880 5.965 5804.634 342.571 7.523 8.487 118.115 46.248 368 370 61 63 1.837697e+06 0.000000e+00 1.564061e+07 0.00000 1 157.CA;157.HA 0 0 0 446 260.996 326.025 2.000 2.000 62.363 4.173 4097.738 1776.694 7.398 27.926 116.158 152.183 259 261 325 327 4.046843e+06 0.000000e+00 3.407587e+07 0.00000 1 158.CA;158.HA 0 0 0 447 381.413 227.216 2.000 2.000 52.967 4.846 5988.326 1238.229 13.191 2.807 207.104 15.296 380 382 226 228 4.899272e+06 0.000000e+00 3.636132e+07 0.00000 1 160.CA;160.HA 0 0 0 449 336.672 186.723 2.000 2.000 56.458 5.122 5285.873 1017.559 14.526 66.065 228.071 360.028 335 337 185 187 2.662744e+06 0.000000e+00 2.375178e+07 0.00000 1 161.CA;161.HA 0 0 0 450 313.068 334.079 2.000 2.000 58.300 4.118 4915.273 1820.588 9.476 7.854 148.772 42.803 312 314 333 335 7.388000e+06 0.000000e+00 6.511383e+07 0.00000 1 163.CA;163.HA 0 0 0 451 200.466 421.002 2.000 2.000 67.086 3.526 3147.392 2294.277 7.001 8.185 109.917 44.605 199 201 420 422 4.006696e+06 0.000000e+00 3.361536e+07 0.00000 1 93.CA;93.HA 0 0 0 452 285.605 434.637 2.000 2.000 60.443 3.434 4484.098 2368.582 6.701 7.660 105.206 41.744 284 286 433 435 3.945999e+06 0.000000e+00 3.312930e+07 0.00000 1 82.CA;82.HA 0 0 0 453 573.395 1035.745 2.000 2.000 37.988 -0.660 9002.511 5644.361 6.758 8.086 106.111 44.064 572 574 1034 1036 3.037347e+06 0.000000e+00 2.573300e+07 0.00000 1 26.CB;26.HB2 0 0 0 454 622.181 925.022 2.000 2.000 34.181 0.094 9768.459 5040.972 6.914 8.292 108.560 45.189 621 623 924 926 -3.698431e+06 0.000000e+00 -3.088087e+07 0.00000 1 14.CB;14.HB3 0 0 0 455 622.205 765.644 2.000 2.000 34.179 1.179 9768.843 4172.426 6.938 8.996 108.934 49.025 621 623 764 766 -3.980528e+06 0.000000e+00 -3.366794e+07 0.00000 1 14.CB;14.HB2 0 0 0 456 649.921 736.930 2.000 2.000 32.017 1.375 10203.994 4015.950 6.476 8.368 101.669 45.604 648 650 735 737 -3.175656e+06 0.000000e+00 -2.638061e+07 0.00000 1 82.CB;82.HB2 0 0 0 457 660.115 777.998 2.000 2.000 31.221 1.095 10364.042 4239.750 7.988 12.468 125.407 67.946 659 661 776 778 -3.078912e+06 0.000000e+00 -2.625735e+07 0.00000 1 109.CB;109.HB3 0 0 0 458 649.782 776.199 2.000 2.000 32.028 1.107 10201.811 4229.947 7.090 11.195 111.309 61.010 648 650 775 777 -3.240342e+06 0.000000e+00 -2.742617e+07 0.00000 1 82.CB;82.HB3 0 0 0 459 214.408 273.571 2.000 2.000 65.998 4.530 3366.283 1490.844 7.245 9.302 113.756 50.690 213 215 272 274 4.079408e+06 0.000000e+00 3.453652e+07 0.00000 1 133.CA;133.HA 0 0 0 460 519.815 671.100 2.000 2.000 42.168 1.823 8161.281 3657.205 5.783 8.386 90.798 45.698 518 520 670 672 -2.491120e+06 0.000000e+00 -2.063880e+07 0.00000 1 7.CB;7.HB2 0 0 0 461 520.314 729.715 2.000 2.000 42.129 1.424 8169.115 3976.634 7.771 6.975 122.003 38.009 519 521 728 730 -3.728460e+06 0.000000e+00 -3.074746e+07 0.00000 1 7.CB;7.HB3 0 0 0 462 645.975 459.596 2.000 2.000 32.325 3.264 10142.037 2504.602 7.365 10.756 115.628 58.618 644 646 458 460 1.561972e+06 0.000000e+00 1.312350e+07 0.00000 1 11.CB;11.HB2 0 0 0 463 646.190 501.170 2.000 2.000 32.308 2.980 10145.409 2731.158 6.824 10.524 107.144 57.354 645 647 500 502 2.007362e+06 0.000000e+00 1.657507e+07 0.00000 1 11.CB;11.HB3 0 0 0 464 671.481 636.316 2.000 2.000 30.334 2.060 10542.502 3467.647 7.893 8.704 123.923 47.433 670 672 635 637 -9.163747e+07 0.000000e+00 -7.782249e+08 0.00000 1 4.CB;4.HB2 0 0 0 465 671.344 649.336 2.000 2.000 30.345 1.971 10540.339 3538.599 7.529 7.694 118.208 41.929 670 672 648 650 -1.004832e+08 0.000000e+00 -8.475590e+08 0.00000 1 4.CB;4.HB3 0 0 0 466 630.095 649.327 2.000 2.000 33.564 1.971 9892.712 3538.550 3.695 8.228 58.018 44.837 629 631 648 650 -3.798400e+06 0.000000e+00 -2.994619e+07 0.00000 1 163.CB;163.HB2 0 0 0 467 656.721 489.486 2.000 2.000 31.486 3.060 10310.760 2667.485 7.349 8.075 115.376 44.006 655 657 488 490 3.886906e+06 0.000000e+00 3.288106e+07 0.00000 1 146.CG;146.HG2 0 0 0 468 250.361 359.922 2.000 2.000 63.193 3.942 3930.763 1961.421 2.452 3.999 38.498 21.795 249 251 358 360 -1.619783e+07 0.000000e+00 -9.323052e+07 0.00000 1 154.CB;154.HB2 0 0 0 469 250.347 368.269 2.000 2.000 63.194 3.885 3930.537 2006.909 2.631 3.432 41.301 18.706 249 251 367 369 -1.629786e+07 0.000000e+00 -9.282698e+07 0.00000 1 154.CB;154.HB3 0 0 0 470 542.218 515.945 2.000 2.000 40.420 2.880 8513.026 2811.680 7.829 26.769 122.920 145.882 541 543 514 516 3.662757e+06 0.000000e+00 3.129462e+07 0.00000 1 153.CB;153.HB2 0 0 0 471 550.132 479.664 2.000 2.000 39.803 3.127 8637.264 2613.959 12.012 11.839 188.595 64.518 549 551 478 480 1.969915e+06 0.000000e+00 1.683803e+07 0.00000 1 151.CB;151.HB2 0 0 0 472 675.524 652.004 2.000 2.000 30.019 1.953 10605.974 3553.141 10.557 22.333 165.750 121.703 674 676 651 653 -4.701547e+07 0.000000e+00 -4.184279e+08 0.00000 1 35.CB;35.HB2 0 0 0 473 334.433 379.554 2.000 2.000 56.633 3.809 5250.722 2068.406 6.396 7.887 100.414 42.981 333 335 378 380 3.474242e+06 0.000000e+00 2.884943e+07 0.00000 1 116.CA;116.HA 0 0 0 474 810.683 721.005 2.000 2.000 19.473 1.483 12728.010 3929.167 8.001 7.755 125.617 42.262 809 811 720 722 7.668064e+07 0.000000e+00 6.677059e+08 0.00000 1 140.CB;140.HB* 0 0 0 475 792.882 801.758 2.000 2.000 20.862 0.933 12448.528 4369.232 12.818 4.661 201.251 25.399 791 793 800 802 4.027210e+07 0.000000e+00 3.354536e+08 0.00000 1 150.CG2;150.HG2* 0 0 0 476 829.283 827.531 2.000 2.000 18.022 0.758 13020.042 4509.686 6.413 4.532 100.684 24.696 828 830 826 828 3.272929e+07 0.000000e+00 2.567430e+08 0.00000 1 159.CG2;159.HG2* 0 0 0 478 787.952 751.424 2.000 2.000 21.247 1.276 12371.139 4094.937 8.484 6.207 133.202 33.828 786 788 750 752 4.557995e+07 0.000000e+00 4.117318e+08 0.00000 1 152.CG2;152.HG2* 0 0 0 480 579.388 616.202 2.000 2.000 37.520 2.197 9096.596 3358.035 28.454 8.907 446.744 48.541 578 580 615 617 8.140739e+06 0.000000e+00 7.186699e+07 0.00000 1 146.CB;145.HB2 0 0 0 481 563.232 494.010 2.000 2.000 38.781 3.029 8842.946 2692.139 4.770 5.827 74.891 31.752 562 564 493 495 1.622404e+06 0.000000e+00 1.265579e+07 0.00000 1 139.CB;139.HB2 0 0 0 482 554.061 553.364 2.000 2.000 39.496 2.625 8698.952 3015.593 5.366 12.923 84.248 70.424 553 555 552 554 2.592871e+06 0.000000e+00 2.150607e+07 0.00000 1 136.CB;136.HB3 0 0 0 483 553.738 550.435 2.000 2.000 39.521 2.645 8693.890 2999.633 7.954 14.110 124.885 76.895 552 554 549 551 2.195694e+06 0.000000e+00 1.913597e+07 0.00000 1 136.CB;136.HB2 0 0 0 484 326.076 287.325 2.000 2.000 57.285 4.437 5119.508 1565.796 45.324 48.645 711.603 265.096 325 327 286 288 3.260824e+06 0.000000e+00 2.698633e+07 0.00000 1 136.CA;136.HA 0 0 0 485 277.827 398.622 2.000 2.000 61.049 3.679 4361.981 2172.318 6.865 8.089 107.779 44.081 276 278 397 399 2.497878e+06 0.000000e+00 2.097070e+07 0.00000 1 134.CA;134.HA 0 0 0 486 531.661 442.381 2.000 2.000 41.244 3.381 8347.271 2410.784 6.868 10.145 107.836 55.284 530 532 441 443 1.147457e+06 0.000000e+00 9.522190e+06 0.00000 1 110.CB;110.HB2 0 0 0 487 541.163 449.921 2.000 2.000 40.503 3.329 8496.451 2451.874 6.009 10.898 94.346 59.387 540 542 448 450 7.049321e+05 0.000000e+00 5.891341e+06 0.00000 1 134.CB;134.HB2 0 0 0 488 612.025 737.945 2.000 2.000 34.973 1.368 9609.020 4021.480 6.815 8.356 106.997 45.539 611 613 736 738 3.020229e+06 0.000000e+00 2.583488e+07 0.00000 1 55.CB;55.HB 0 0 0 489 499.871 497.380 2.000 2.000 43.724 3.006 7848.158 2710.505 7.121 7.721 111.804 42.077 498 500 496 498 7.791261e+07 0.000000e+00 6.453857e+08 0.00000 1 54.CD;54.HD2 0 0 0 490 270.008 256.464 2.000 2.000 61.660 4.647 4239.231 1397.620 7.176 8.040 112.665 43.816 269 271 255 257 2.821463e+06 0.000000e+00 2.369070e+07 0.00000 1 62.CA;62.HA 0 0 0 493 580.136 753.494 2.000 2.000 37.462 1.262 9108.348 4106.216 6.516 10.791 102.311 58.807 579 581 752 754 1.465552e+06 0.000000e+00 1.233772e+07 0.00000 1 78.CB;78.HB 0 0 0 495 477.450 719.702 2.000 2.000 45.474 1.492 7496.137 3922.065 7.085 10.932 111.236 59.573 476 478 718 720 -9.566944e+05 0.000000e+00 -7.863764e+06 0.00000 1 60.CB;60.HB2 0 0 0 496 477.436 784.709 2.000 2.000 45.475 1.049 7495.912 4276.324 7.607 10.589 119.434 57.705 476 478 783 785 -1.263313e+06 0.000000e+00 -1.088695e+07 0.00000 1 60.CB;60.HB3 0 0 0 497 713.298 468.450 2.000 2.000 27.072 3.203 11199.029 2552.849 8.817 13.806 138.437 75.239 712 714 467 469 7.200584e+05 0.000000e+00 5.937734e+06 0.00000 1 73.CB;73.HB3 0 0 0 499 662.504 416.798 2.000 2.000 31.035 3.555 10401.546 2271.369 7.527 8.358 118.178 45.550 661 663 415 417 2.580080e+06 0.000000e+00 2.174649e+07 0.00000 1 34.CB;34.HB2 0 0 0 500 662.587 472.747 2.000 2.000 31.028 3.174 10402.856 2576.265 8.290 8.858 130.149 48.270 661 663 471 473 2.168285e+06 0.000000e+00 1.839143e+07 0.00000 1 34.CB;34.HB3 0 0 0 501 169.757 322.706 2.000 2.000 69.482 4.196 2665.249 1758.610 11.501 7.474 180.569 40.731 168 170 321 323 -5.999922e+06 0.000000e+00 -5.125573e+07 0.00000 1 162.CB;162.HB 0 0 0 502 675.456 634.671 2.000 2.000 30.024 2.071 10604.903 3458.682 9.929 23.071 155.887 125.727 674 676 633 635 -5.495116e+07 0.000000e+00 -4.829033e+08 0.00000 1 161.CB;161.HB2 0 0 0 503 727.735 1019.747 2.000 2.000 25.945 -0.551 11425.701 5557.178 6.775 12.377 106.374 67.450 726 728 1018 1020 -1.280914e+06 0.000000e+00 -1.081058e+07 0.00000 1 74.CG;74.HG3 0 0 0 504 572.834 639.967 2.000 2.000 38.031 2.035 8993.702 3487.543 8.225 11.990 129.140 65.343 571 573 638 640 4.201016e+06 0.000000e+00 3.595125e+07 0.00000 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485 487 1.327732e+06 0.000000e+00 1.157147e+07 0.00000 1 40.CB;40.HB3 0 0 0 512 559.477 525.074 2.000 2.000 39.074 2.818 8783.997 2861.427 9.582 25.837 150.438 140.799 558 560 524 526 1.352023e+07 0.000000e+00 1.337920e+08 0.00000 1 40.CB;40.HB2 0 0 0 513 250.276 396.146 2.000 2.000 63.199 3.696 3929.424 2158.823 11.391 16.830 178.841 91.717 249 251 395 397 2.315100e+06 0.000000e+00 1.982017e+07 0.00000 1 65.CB;65.HB2 0 0 0 514 249.593 328.585 2.000 2.000 63.252 4.156 3918.701 1790.644 19.263 11.547 302.443 62.929 248 250 327 329 3.272227e+06 0.000000e+00 2.787254e+07 0.00000 1 65.CB;65.HB3 0 0 0 515 346.378 261.524 2.000 2.000 55.701 4.612 5438.255 1425.194 9.086 24.098 142.651 131.325 345 347 260 262 2.870304e+06 0.000000e+00 2.446436e+07 0.00000 1 80.CA;80.HA 0 0 0 516 713.040 412.609 2.000 2.000 27.092 3.584 11194.989 2248.541 7.608 9.732 119.452 53.034 712 714 411 413 8.544985e+05 0.000000e+00 7.044347e+06 0.00000 1 73.CB;73.HB2 0 0 0 517 717.500 637.198 2.000 2.000 26.744 2.054 11265.011 3472.454 63.165 71.620 991.711 390.300 716 718 636 638 -2.777753e+06 0.000000e+00 -2.437680e+07 0.00000 1 119.CB;119.HB2 0 0 0 519 665.033 644.409 2.000 2.000 30.838 2.005 10441.257 3511.749 65.611 26.058 1030.115 142.006 664 666 643 645 -1.633730e+06 0.000000e+00 -1.965710e+07 0.00000 1 80.CB;80.HB2 0 0 0 520 527.564 795.913 2.000 2.000 41.564 0.973 8282.939 4337.380 7.163 13.176 112.461 71.802 526 528 794 796 -1.408437e+06 0.000000e+00 -1.206205e+07 0.00000 1 88.CB;88.HB2 0 0 0 522 557.380 718.198 2.000 2.000 39.237 1.502 8751.064 3913.869 6.889 9.756 108.157 53.168 556 558 717 719 2.067630e+06 0.000000e+00 1.757001e+07 0.00000 1 156.CB;156.HB 0 0 0 523 560.652 669.601 2.000 2.000 38.982 1.833 8802.446 3649.037 8.475 11.085 133.057 60.411 559 561 668 670 3.186372e+06 0.000000e+00 2.756690e+07 0.00000 1 96.CB;96.HB 0 0 0 524 551.699 577.000 2.000 2.000 39.680 2.464 8661.878 3144.402 6.262 10.144 98.308 55.278 550 552 576 578 2.038977e+06 0.000000e+00 1.745739e+07 0.00000 1 23.CB;23.HB2 0 0 0 525 490.156 560.333 2.000 2.000 44.482 2.578 7695.632 3053.573 6.821 9.425 107.091 51.362 489 491 559 561 3.263242e+06 0.000000e+00 2.750984e+07 0.00000 1 25.CB;25.HB3 0 0 0 526 487.557 410.938 2.000 2.000 44.685 3.595 7654.814 2239.434 15.412 14.034 241.972 76.479 486 488 409 411 -1.488265e+06 0.000000e+00 -1.298597e+07 0.00000 1 123.CA;123.HA3 0 0 0 527 487.493 301.356 2.000 2.000 44.690 4.341 7653.819 1642.261 18.034 48.269 283.135 263.044 486 488 300 302 -1.892475e+06 0.000000e+00 -1.667472e+07 0.00000 1 123.CA;123.HA2 0 0 0 528 360.945 285.920 2.000 2.000 54.564 4.446 5666.968 1558.142 6.761 39.660 106.155 216.129 359 361 284 286 1.982232e+06 0.000000e+00 1.731073e+07 0.00000 1 122.CA;122.HA 0 0 0 530 499.053 733.625 2.000 2.000 43.788 1.397 7835.318 3997.941 6.637 10.299 104.206 56.126 498 500 732 734 -8.631052e+05 0.000000e+00 -7.260530e+06 0.00000 1 122.CB;122.HB2 0 0 0 532 527.235 500.279 2.000 2.000 41.589 2.986 8277.772 2726.303 13.236 5.566 207.811 30.334 526 528 499 501 2.429060e+07 0.000000e+00 2.753846e+08 0.00000 1 24.CB;24.HB2 0 0 0 533 527.461 535.765 2.000 2.000 41.572 2.745 8281.325 2919.687 23.801 54.312 373.680 295.976 526 528 534 536 3.271228e+06 0.000000e+00 3.571641e+07 0.00000 1 24.CB;24.HB3 0 0 0 534 488.380 498.415 2.000 2.000 44.621 2.999 7667.749 2716.144 26.378 8.870 414.144 48.335 487 489 497 499 3.652614e+06 0.000000e+00 3.094890e+07 0.00000 1 25.CB;25.HB2 0 0 0 535 551.548 532.375 2.000 2.000 39.692 2.768 8659.511 2901.214 1.484 2.570 23.293 14.008 550 552 531 533 -1.116603e+06 0.000000e+00 7.896891e+05 0.00000 1 23.CB;23.HB3 0 0 0 537 329.156 311.761 2.000 2.000 57.045 4.270 5167.868 1698.964 11.750 4.703 184.479 25.629 328 330 310 312 4.157526e+07 0.000000e+00 3.496317e+08 0.00000 1 131.CA;131.HA 0 0 0 539 679.461 771.402 2.000 2.000 29.712 1.140 10667.781 4203.807 7.696 30.005 120.824 163.512 678 680 770 772 -8.565799e+05 0.000000e+00 -6.927019e+06 0.00000 1 96.CG1;96.HG2* 0 0 0 542 577.855 605.984 2.000 2.000 37.640 2.267 9072.534 3302.348 39.070 14.963 613.407 81.544 576 578 604 606 2.032594e+06 0.000000e+00 1.886043e+07 0.00000 1 135.CG;135.HG2 0 0 0 543 542.336 480.086 2.000 2.000 40.411 3.124 8514.878 2616.261 34.278 20.821 538.183 113.467 541 543 479 481 7.406222e+05 0.000000e+00 7.016300e+06 0.00000 1 103.CB;103.HB2 0 0 0 544 539.608 493.226 2.000 2.000 40.624 3.035 8472.033 2687.868 2.911 10.478 45.711 57.101 538 540 492 494 3.119934e+06 0.000000e+00 2.216332e+07 0.00000 1 103.CB;103.HB2 0 0 0 545 542.336 493.673 2.000 2.000 40.411 3.031 8514.878 2690.302 4.579 37.837 71.888 206.193 541 543 492 494 3.281708e+05 0.000000e+00 4.248968e+06 0.00000 1 103.CB;103.HB3 0 0 0 546 509.336 503.829 2.000 2.000 42.986 2.962 7996.762 2745.650 10.321 9.238 162.047 50.341 508 510 502 504 2.917738e+07 0.000000e+00 2.359206e+08 0.00000 1 102.CB;102.HB2 0 0 0 548 674.349 638.666 2.000 2.000 30.111 2.044 10587.525 3480.452 8.661 23.131 135.982 126.053 673 675 637 639 -6.523176e+07 0.000000e+00 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23.104 114.505 125.908 743 745 728 730 -6.593043e+07 0.000000e+00 -5.945084e+08 0.00000 1 46.CG;46.HG2 0 0 0 555 243.426 362.261 2.000 2.000 63.734 3.926 3821.884 1974.167 7.341 6.968 115.249 37.971 242 244 361 363 2.110308e+08 0.000000e+00 1.836841e+09 0.00000 1 42.CB;42.HB2 0 0 0 556 243.173 361.341 2.000 2.000 63.753 3.933 3817.902 1969.153 7.248 5.332 113.795 29.058 242 244 360 362 2.886749e+08 0.000000e+00 2.341942e+09 0.00000 1 41.CB;41.HB2 0 0 0 557 569.765 634.473 2.000 2.000 38.271 2.073 8945.519 3457.604 8.866 15.934 139.206 86.831 568 570 633 635 2.763810e+06 0.000000e+00 2.376590e+07 0.00000 1 93.CB;93.HB 0 0 0 558 635.703 668.174 2.000 2.000 33.126 1.843 9980.768 3641.258 10.129 8.533 159.028 46.503 634 636 667 669 -3.227164e+07 0.000000e+00 -2.839244e+08 0.00000 1 62.CB;62.HB 0 0 0 559 600.024 474.658 2.000 2.000 35.910 3.161 9420.594 2586.683 5.386 8.974 84.569 48.902 599 601 473 475 1.160125e+06 0.000000e+00 9.545364e+06 0.00000 1 92.CB;92.HB2 0 0 0 560 600.102 519.602 2.000 2.000 35.904 2.855 9421.810 2831.606 7.729 9.539 121.353 51.984 599 601 518 520 1.435899e+06 0.000000e+00 1.214184e+07 0.00000 1 92.CB;92.HB3 0 0 0 561 607.189 601.724 2.000 2.000 35.351 2.296 9533.094 3279.135 6.300 13.761 98.909 74.991 606 608 600 602 1.984811e+07 0.000000e+00 1.646910e+08 0.00000 1 89.CB;89.HB 0 0 0 562 527.777 654.641 2.000 2.000 41.547 1.935 8286.284 3567.511 5.870 8.911 92.153 48.563 526 528 653 655 -1.116848e+06 0.000000e+00 -9.274490e+06 0.00000 1 88.CB;88.HB3 0 0 0 563 527.325 714.974 2.000 2.000 41.582 1.524 8279.186 3896.299 26.500 19.970 416.054 108.828 526 528 713 715 -4.353276e+05 0.000000e+00 -3.480671e+06 0.00000 1 88.CB;88.HG 0 0 0 564 323.250 365.139 2.000 2.000 57.505 3.907 5075.134 1989.849 6.004 10.975 94.269 59.808 322 324 364 366 1.623807e+06 0.000000e+00 1.312826e+07 0.00000 1 86.CA;86.HA 0 0 0 565 766.129 791.601 2.000 2.000 22.949 1.003 12028.502 4313.884 8.323 6.001 130.680 32.702 765 767 790 792 6.586326e+07 0.000000e+00 6.072822e+08 0.00000 1 86.CD2;86.HD2* 0 0 0 566 730.470 780.704 2.000 2.000 25.732 1.077 11468.637 4254.499 12.152 5.921 190.795 32.266 729 731 779 781 2.848396e+07 0.000000e+00 2.747393e+08 0.00000 1 86.CD1;86.HD1* 0 0 0 567 674.937 656.836 2.000 2.000 30.065 1.920 10596.757 3579.473 10.301 40.626 161.722 221.396 673 675 655 657 -1.820235e+07 0.000000e+00 -1.677741e+08 0.00000 1 84.CB;84.HB2 0 0 0 568 693.514 635.491 2.000 2.000 28.615 2.066 10888.424 3463.154 51.945 30.692 815.557 167.256 692 694 634 636 -5.072244e+06 0.000000e+00 -4.420519e+07 0.00000 1 83.CB;83.HB3 0 0 0 569 279.295 221.571 2.000 2.000 60.935 4.885 4385.030 1207.464 8.072 10.415 126.738 56.758 278 280 220 222 2.338610e+06 0.000000e+00 1.897739e+07 0.00000 1 81.CA;81.HB 0 0 0 574 141.510 231.507 2.000 2.000 71.686 4.817 2221.758 1261.614 15.436 1.996 242.352 10.878 140 142 230 232 1.647158e+06 0.000000e+00 1.146176e+07 0.00000 1 81.CB;81.HB 0 0 0 575 629.678 481.892 2.000 2.000 33.596 3.112 9886.174 2626.101 7.084 14.326 111.219 78.071 628 630 480 482 1.789755e+06 0.000000e+00 1.524908e+07 0.00000 1 57.CB;57.HB2 0 0 0 576 630.207 520.002 2.000 2.000 33.555 2.852 9894.475 2833.787 7.409 9.354 116.332 50.975 629 631 519 521 1.760525e+06 0.000000e+00 1.480439e+07 0.00000 1 57.CB;57.HB3 0 0 0 577 280.874 250.490 2.000 2.000 60.812 4.688 4409.822 1365.065 6.110 6.592 95.932 35.926 279 281 249 251 1.243637e+06 0.000000e+00 1.001346e+07 0.00000 1 159.CA;159.HA 0 0 0 578 420.040 571.279 2.000 2.000 49.953 2.503 6594.776 3113.221 6.766 8.220 106.224 44.797 419 421 570 572 4.126192e+06 0.000000e+00 3.453805e+07 0.00000 1 37.CD;37.HD2 0 0 0 579 243.982 358.947 2.000 2.000 63.690 3.949 3830.610 1956.106 7.743 5.943 121.561 32.388 242 244 357 359 2.281909e+08 0.000000e+00 1.916645e+09 0.00000 1 108.CB;108.HB2 0 0 0 580 431.451 408.708 2.000 2.000 49.063 3.610 6773.939 2227.280 8.260 17.341 129.685 94.500 430 432 407 409 2.355935e+06 0.000000e+00 1.976074e+07 0.00000 1 149.CD;149.HD2 0 0 0 581 431.293 416.876 2.000 2.000 49.075 3.554 6771.453 2271.796 7.033 17.137 110.417 93.388 430 432 415 417 2.404334e+06 0.000000e+00 2.020802e+07 0.00000 1 149.CD;149.HD3 0 0 0 582 423.166 386.932 2.000 2.000 49.709 3.758 6643.855 2108.611 17.709 7.707 278.045 41.999 422 424 385 387 1.992404e+06 0.000000e+00 1.691271e+07 0.00000 1 133.CD;133.HD3 0 0 0 583 423.770 363.341 2.000 2.000 49.662 3.919 6653.339 1980.051 4.931 5.603 77.420 30.535 422 424 362 364 1.563039e+06 0.000000e+00 1.238933e+07 0.00000 1 133.CD;133.HD2 0 0 0 586 259.820 285.008 2.000 2.000 62.454 4.452 4079.267 1553.173 25.463 31.719 399.781 172.854 258 260 284 286 2.035904e+06 0.000000e+00 1.751979e+07 0.00000 1 70.CA;70.HA 0 0 0 588 216.135 415.847 2.000 2.000 65.863 3.561 3393.401 2266.186 5.408 6.243 84.911 34.020 215 217 414 416 6.618121e+06 0.000000e+00 5.344828e+07 0.00000 1 71.CB;71.HB3 0 0 0 593 680.584 610.210 2.000 2.000 29.624 2.238 10685.416 3325.381 13.045 90.328 204.806 492.251 679 681 609 611 -2.353129e+06 0.000000e+00 -2.131582e+07 0.00000 1 104.CB;104.HB2 0 0 0 594 680.584 640.018 2.000 2.000 29.624 2.035 10685.416 3487.823 20.730 14.974 325.462 81.603 679 681 639 641 -3.014925e+07 0.000000e+00 -2.720483e+08 0.00000 1 104.CB;104.HB3 0 0 0 595 620.496 647.265 2.000 2.000 34.313 1.985 9742.005 3527.312 4.899 6.525 76.916 35.557 619 621 646 648 -3.182102e+06 0.000000e+00 -2.582060e+07 0.00000 1 101.CB;101.HB2 0 0 0 596 621.154 737.944 2.000 2.000 34.261 1.368 9752.335 4021.474 6.630 8.788 104.098 47.892 620 622 736 738 -4.702352e+06 0.000000e+00 -3.946041e+07 0.00000 1 101.CB;101.HB3 0 0 0 597 662.208 636.096 2.000 2.000 31.058 2.062 10396.903 3466.447 34.091 7.575 535.242 41.279 661 663 635 637 -1.085528e+07 0.000000e+00 -9.043998e+07 0.00000 1 100.CB;100.HB2 0 0 0 598 588.107 590.432 2.000 2.000 36.840 2.373 9233.495 3217.599 19.496 9.126 306.098 49.730 587 589 589 591 3.815999e+07 0.000000e+00 3.282954e+08 0.00000 1 100.CG;100.HG2 0 0 0 600 341.362 265.284 2.000 2.000 56.092 4.587 5359.501 1445.683 11.993 69.195 188.288 377.081 340 342 264 266 1.442659e+06 0.000000e+00 1.251024e+07 0.00000 1 112.CA;112.HA 0 0 0 601 258.409 337.171 2.000 2.000 62.565 4.097 4057.112 1837.437 9.074 19.939 142.472 108.659 257 259 336 338 5.037587e+06 0.000000e+00 4.230670e+07 0.00000 1 114.CB;114.HB2 0 0 0 602 551.926 483.933 2.000 2.000 39.663 3.098 8665.437 2637.227 16.848 17.404 264.523 94.846 550 552 482 484 1.421627e+06 0.000000e+00 1.291015e+07 0.00000 1 151.CB;151.HB3 0 0 0 603 584.765 412.852 2.000 2.000 37.101 3.582 9181.022 2249.865 6.982 9.042 109.616 49.275 583 585 411 413 8.504510e+05 0.000000e+00 7.076790e+06 0.00000 1 59.CB;59.HB3 0 0 0 604 582.239 460.455 2.000 2.000 37.298 3.258 9141.362 2509.281 7.229 29.649 113.498 161.575 581 583 459 461 1.516654e+06 0.000000e+00 1.268587e+07 0.00000 1 59.CB;59.HB2 0 0 0 606 677.752 518.434 2.000 2.000 29.845 2.863 10640.957 2825.241 7.026 11.071 110.313 60.332 676 678 517 519 7.134903e+05 0.000000e+00 6.007631e+06 0.00000 1 113.CB;113.HB2 0 0 0 610 676.085 569.136 2.000 2.000 29.975 2.518 10614.782 3101.546 5.938 4.181 93.229 22.783 675 677 568 570 7.140361e+05 0.000000e+00 5.369768e+06 0.00000 1 113.CB;113.HB3 0 0 0 611 477.650 825.754 2.000 2.000 45.458 0.770 7499.282 4500.003 8.501 11.210 133.468 61.092 476 478 824 826 -9.952666e+05 0.000000e+00 -8.460947e+06 0.00000 1 160.CB;160.HB3 0 0 0 612 476.663 934.508 2.000 2.000 45.535 0.029 7483.776 5092.664 6.456 9.461 101.367 51.561 475 477 933 935 -8.640219e+05 0.000000e+00 -7.176006e+06 0.00000 1 160.CB;160.HB2 0 0 0 616 131.372 202.214 2.000 2.000 72.477 5.016 2062.589 1101.979 5.892 10.303 92.505 56.146 130 132 201 203 -1.078449e+06 0.000000e+00 -8.527346e+06 0.00000 1 152.CB;152.HB 0 0 0 617 502.433 531.266 2.000 2.000 43.525 2.775 7888.377 2895.168 9.433 106.599 148.096 580.919 501 503 530 532 9.093284e+06 0.000000e+00 8.101014e+07 0.00000 1 112.CB;112.HB2 0 0 0 619 531.272 620.797 2.000 2.000 41.274 2.166 8341.163 3383.077 7.802 8.954 122.491 48.797 530 532 619 621 1.455218e+06 0.000000e+00 1.201051e+07 0.00000 1 110.CB;110.HB3 0 0 0 625 579.293 671.527 2.000 2.000 37.527 1.820 9095.111 3659.533 5.965 7.445 93.649 40.571 578 580 670 672 -2.612496e+06 0.000000e+00 -2.150367e+07 0.00000 1 146.CB;146.HB2 0 0 0 626 701.353 761.760 2.000 2.000 28.004 1.206 11011.490 4151.262 6.969 13.518 109.416 73.666 700 702 760 762 -1.176245e+07 0.000000e+00 -9.884351e+07 0.00000 1 14.CG;14.HG3 0 0 0 628 580.345 637.152 2.000 2.000 37.445 2.054 9111.631 3472.203 69.251 34.984 1087.269 190.648 579 581 636 638 9.222112e+05 0.000000e+00 8.445594e+06 0.00000 1 78.CB; 0 0 0 629 500.595 640.864 2.000 2.000 43.668 2.029 7859.520 3492.431 7.276 2.551 114.237 13.903 499 501 639 641 1.673088e+06 0.000000e+00 1.111560e+07 0.00000 1 122.CB;122.HB3 0 0 0 631 532.649 479.756 2.000 2.000 41.167 3.126 8362.774 2614.463 8.064 53.235 126.600 290.108 531 533 478 480 1.105095e+06 0.000000e+00 9.429384e+06 0.00000 1 125.CB;125.HB2 0 0 0 633 385.951 258.069 2.000 2.000 52.613 4.636 6059.574 1406.362 7.071 11.111 111.011 60.552 384 386 257 259 4.180631e+06 0.000000e+00 3.766022e+07 0.00000 1 130.CA;130.HA 0 0 0 634 213.211 433.649 2.000 2.000 66.091 3.440 3347.497 2363.202 8.484 13.240 133.202 72.152 212 214 432 434 1.015755e+06 0.000000e+00 8.650690e+06 0.00000 1 58.CB;58.HB3 0 0 0 635 657.206 592.843 2.000 2.000 31.448 2.356 10318.365 3230.740 17.416 10.271 273.439 55.974 656 658 591 593 4.106765e+06 0.000000e+00 4.023585e+07 0.00000 1 146.CG;146.HG3 0 0 0 636 632.021 664.222 2.000 2.000 33.413 1.870 9922.953 3619.724 13.500 5.638 211.949 30.722 631 633 663 665 -1.190983e+07 0.000000e+00 -1.032096e+08 0.00000 1 130.CB;130.HB2 0 0 0 637 655.713 623.211 2.000 2.000 31.565 2.149 10294.932 3396.229 5.320 9.913 83.518 54.023 654 656 622 624 -2.393427e+06 0.000000e+00 -1.923777e+07 0.00000 1 129.CB;129.HB2 0 0 0 638 655.084 626.885 2.000 2.000 31.614 2.124 10285.057 3416.254 6.317 9.988 99.172 54.433 654 656 625 627 -2.548688e+06 0.000000e+00 -2.010845e+07 0.00000 1 129.CB;129.HB2 0 0 0 639 608.099 598.626 2.000 2.000 35.280 2.317 9547.374 3262.252 24.185 14.924 379.706 81.327 607 609 597 599 1.518043e+07 0.000000e+00 1.296546e+08 0.00000 1 129.CG;129.HG2 0 0 0 640 243.982 372.182 2.000 2.000 63.690 3.859 3830.610 2028.231 8.160 18.581 128.107 101.261 242 244 371 373 7.310944e+07 0.000000e+00 7.086428e+08 0.00000 1 108.CB;108.HB3 0 0 0 641 526.948 722.382 2.000 2.000 41.612 1.474 8273.282 3936.670 11.747 12.201 184.434 66.492 525 527 721 723 -1.485006e+06 0.000000e+00 -1.274366e+07 0.00000 1 106.CB;106.HB3 0 0 0 645 674.936 797.165 2.000 2.000 30.065 0.965 10596.736 4344.207 6.403 25.337 100.529 138.075 673 675 796 798 -9.764678e+05 0.000000e+00 -8.095939e+06 0.00000 1 74.CB;74.HB2 0 0 0 646 728.591 934.388 2.000 2.000 25.878 0.030 11439.138 5092.009 6.163 21.436 96.762 116.816 727 729 933 935 -1.732966e+06 0.000000e+00 -1.456665e+07 0.00000 1 74.CG;74.HG2 0 0 0 647 504.854 494.883 2.000 2.000 43.336 3.023 7926.392 2696.896 12.094 10.416 189.878 56.763 503 505 493 495 2.434760e+07 0.000000e+00 2.244779e+08 0.00000 1 36.CD;36.HD2 0 0 0 650 345.055 312.068 2.000 2.000 55.804 4.268 5417.488 1700.636 84.913 24.540 1333.172 133.733 344 346 311 313 1.726919e+06 0.000000e+00 1.317961e+07 0.00000 1 75.CA;75.HA 0 0 0 651 629.387 478.830 2.000 2.000 33.619 3.133 9881.607 2609.415 7.370 16.147 115.714 87.997 628 630 477 479 1.387821e+06 0.000000e+00 1.248632e+07 0.00000 1 64.CB;64.HB2 0 0 0 652 356.975 249.401 2.000 2.000 54.874 4.695 5604.637 1359.130 3.681 12.769 57.786 69.587 355 357 248 250 -9.007017e+05 0.000000e+00 -5.604479e+06 0.00000 1 64.CA;64.HA 0 0 0 653 591.650 693.593 2.000 2.000 36.563 1.670 9289.123 3779.783 95.445 125.077 1498.514 681.616 590 592 692 694 8.244511e+05 0.000000e+00 6.892912e+06 0.00000 1 63.CB;63.HB2 0 0 0 654 331.963 326.915 2.000 2.000 56.826 4.167 5211.932 1781.545 9.961 52.871 156.398 288.124 330 332 325 327 2.465403e+06 0.000000e+00 2.193674e+07 0.00000 1 63.CA;63.HA 0 0 0 656 224.702 390.959 2.000 2.000 65.195 3.731 3527.900 2130.556 42.265 7.763 663.582 42.304 223 225 389 391 6.254090e+05 0.000000e+00 8.434959e+06 0.00000 1 147.CB;147.HB2 0 0 0 658 247.158 369.529 2.000 2.000 63.442 3.877 3880.467 2013.775 11.394 16.131 178.893 87.908 246 248 368 370 5.353858e+07 0.000000e+00 5.089706e+08 0.00000 1 138.CA;138.HA 0 0 0 661 525.699 835.182 2.000 2.000 41.709 0.706 8253.668 4551.379 12.658 6.725 198.742 36.648 524 526 834 836 -1.108653e+06 0.000000e+00 -9.513753e+06 0.00000 1 106.CB;106.HB2 0 0 0 664 745.119 765.244 2.000 2.000 24.589 1.182 11698.645 4170.249 7.184 60.369 112.784 328.984 744 746 764 766 -2.199425e+07 0.000000e+00 -1.907665e+08 0.00000 1 117.CG;117.HG2 0 0 0 665 745.197 751.618 2.000 2.000 24.583 1.275 11699.857 4095.991 7.210 61.675 113.206 336.103 744 746 750 752 -1.823624e+07 0.000000e+00 -1.612063e+08 0.00000 1 117.CG;117.HG3 0 0 0 666 660.229 820.355 2.000 2.000 31.212 0.807 10365.836 4470.579 7.817 9.001 122.736 49.050 659 661 819 821 -7.150034e+06 0.000000e+00 -6.045754e+07 0.00000 1 37.CB;37.HB2 0 0 0 667 621.839 684.181 2.000 2.000 34.208 1.734 9763.098 3728.488 25.530 22.340 400.825 121.741 620 622 683 685 -5.472790e+06 0.000000e+00 -4.830289e+07 0.00000 1 56.CB;56.HB2 0 0 0 668 714.721 762.095 2.000 2.000 26.961 1.203 11221.373 4153.090 7.578 10.545 118.970 57.465 713 715 761 763 -1.100071e+07 0.000000e+00 -9.341328e+07 0.00000 1 56.CG;56.HG2 0 0 0 670 707.672 654.879 2.000 2.000 27.511 1.934 11110.702 3568.807 8.426 31.253 132.288 170.316 706 708 653 655 -3.863894e+06 0.000000e+00 -3.415483e+07 0.00000 1 9.CG;9.HB3 0 0 0 673 509.717 717.310 2.000 2.000 42.956 1.508 8002.748 3909.032 25.676 14.195 403.120 77.359 508 510 716 718 -6.284189e+05 0.000000e+00 -5.017069e+06 0.00000 1 141.CB;141.HB2 0 0 0 675 509.767 682.378 2.000 2.000 42.952 1.746 8003.528 3718.667 3.100 2.414 48.678 13.155 508 510 681 683 -1.702165e+05 0.000000e+00 -1.078776e+06 0.00000 1 141.CB;141.HB3 0 0 0 676 481.824 397.761 2.000 2.000 45.132 3.685 7564.817 2167.627 8.605 113.757 135.098 619.929 480 482 396 398 -2.997042e+06 0.000000e+00 -2.550388e+07 0.00000 1 144.CA;144.HA3 0 0 0 677 646.995 608.776 2.000 2.000 32.245 2.248 10158.057 3317.565 6.352 25.687 99.727 139.982 645 647 607 609 -3.303862e+06 0.000000e+00 -2.853924e+07 0.00000 1 145.CB;145.HB3 0 0 0 680 679.085 661.530 2.000 2.000 29.741 1.888 10661.874 3605.055 23.347 62.276 366.563 339.377 678 680 660 662 -7.973018e+06 0.000000e+00 -7.320995e+07 0.00000 1 68.CB;68.HB2 0 0 0 681 630.273 678.860 2.000 2.000 33.550 1.770 9895.516 3699.492 22.358 20.240 351.033 110.302 629 631 677 679 -3.100031e+06 0.000000e+00 -2.783791e+07 0.00000 1 163.CB;163.HB3 0 0 0 685 717.238 699.334 2.000 2.000 26.764 1.631 11260.889 3811.069 48.755 87.247 765.466 475.461 716 718 698 700 -2.893498e+06 0.000000e+00 -2.634292e+07 0.00000 1 156.CG1;156.HG12 0 0 0 686 387.622 255.452 2.000 2.000 52.483 4.654 6085.799 1392.102 7.778 13.387 122.112 72.953 386 388 254 256 2.160108e+06 0.000000e+00 1.860368e+07 0.00000 1 61.CA;61.HA 0 0 0 688 524.837 749.953 2.000 2.000 41.776 1.286 8240.123 4086.919 6.056 8.564 95.087 46.670 523 525 748 750 1.629668e+06 0.000000e+00 1.368200e+07 0.00000 1 159.CB;159.HB 0 0 0 691 366.102 536.549 2.000 2.000 54.162 2.739 5747.937 2923.961 6.700 6.946 105.196 37.852 365 367 535 537 6.358508e+06 0.000000e+00 5.287336e+07 0.00000 1 36.CA;36.HA 0 0 0 693 823.219 713.752 2.000 2.000 18.495 1.533 12924.842 3889.638 7.024 4.085 110.286 22.261 822 824 712 714 6.361939e+07 0.000000e+00 4.894166e+08 0.00000 1 118.CB;118.HB* 0 0 0 694 819.957 728.490 2.000 2.000 18.750 1.432 12873.627 3969.954 11.539 4.875 181.161 26.565 818 820 727 729 6.177028e+07 0.000000e+00 5.757150e+08 0.00000 1 85.CB;85.HB* 0 0 0 695 783.217 799.045 2.000 2.000 21.616 0.952 12296.784 4354.448 10.602 5.992 166.463 32.656 782 784 798 800 5.106606e+07 0.000000e+00 4.376725e+08 0.00000 1 62.CG2;62.HG2* 0 0 0 697 509.059 484.217 2.000 2.000 43.008 3.096 7992.409 2638.771 12.959 106.320 203.463 579.397 508 510 483 485 2.562075e+06 0.000000e+00 2.279359e+07 0.00000 1 161.CD; 0 0 0 698 517.238 576.460 2.000 2.000 42.369 2.468 8120.823 3141.460 16.512 9.467 259.241 51.591 516 518 575 577 1.902726e+06 0.000000e+00 1.710176e+07 0.00000 1 74.CD;74.HD3 0 0 0 699 517.238 546.441 2.000 2.000 42.369 2.672 8120.823 2977.867 24.296 8.286 381.462 45.158 516 518 545 547 2.320114e+06 0.000000e+00 2.969279e+07 0.00000 1 74.CD;74.HD2 0 0 0 708 639.285 677.435 2.000 2.000 32.847 1.780 10037.010 3691.727 7.950 12.061 124.821 65.728 638 640 676 678 -3.221444e+07 0.000000e+00 -2.842668e+08 0.00000 1 21.CB;21.HB2 0 0 0 713 176.063 376.572 2.000 2.000 68.990 3.829 2764.252 2052.155 8.114 25.631 127.390 139.680 175 177 375 377 6.844776e+05 0.000000e+00 5.796326e+06 0.00000 1 72.CB;72.HB3 0 0 0 715 176.421 257.480 2.000 2.000 68.962 4.640 2769.879 1403.157 6.021 8.235 94.539 44.879 175 177 256 258 5.915662e+05 0.000000e+00 4.798467e+06 0.00000 1 72.CB;72.HB2 0 0 0 717 257.343 406.821 2.000 2.000 62.648 3.623 4040.385 2217.000 7.707 10.284 120.995 56.045 256 258 405 407 6.133420e+06 0.000000e+00 5.298780e+07 0.00000 1 103.CA;103.HA 0 0 0 718 651.288 591.243 2.000 2.000 31.910 2.367 10225.454 3222.018 29.841 13.066 468.510 71.202 650 652 590 592 1.155435e+05 0.000000e+00 1.383521e+07 0.00000 1 9.CB;9.HB2 0 0 0 720 658.715 693.123 2.000 2.000 31.331 1.673 10342.064 3777.219 2.699 98.415 42.369 536.320 657 659 692 694 -2.932495e+05 0.000000e+00 -2.112824e+06 0.00000 1 149.CB;149.HB2 0 0 0 722 379.713 260.709 2.000 2.000 53.100 4.618 5961.631 1420.753 11.223 3.232 176.202 17.614 378 380 259 261 9.064731e+05 0.000000e+00 7.419042e+06 0.00000 1 69.CA;69.HA 0 0 0 723 709.365 557.269 2.000 2.000 27.379 2.598 11137.286 3036.878 6.639 6.842 104.232 37.284 708 710 556 558 -9.920982e+05 0.000000e+00 -8.277198e+06 0.00000 1 70.CG;70.HB2 0 0 0 736 655.442 537.033 2.000 2.000 31.586 2.736 10290.677 2926.598 6.761 8.254 106.143 44.982 654 656 536 538 1.430701e+06 0.000000e+00 1.208196e+07 0.00000 1 33.CB;33.HB3 0 0 0 737 671.420 645.518 2.000 2.000 30.339 1.997 10541.530 3517.796 8.635 24.740 135.570 134.824 670 672 644 646 -4.953060e+07 0.000000e+00 -4.505310e+08 0.00000 1 17.CB;17.HB2 0 0 0 738 653.314 563.949 2.000 2.000 31.752 2.553 10257.263 3073.278 9.618 3.633 151.005 19.796 652 654 562 564 -5.247305e+05 0.000000e+00 -4.029863e+06 0.00000 1 33.CB;33.HG2 0 0 0 739 243.793 300.173 2.000 2.000 63.705 4.349 3827.640 1635.812 15.765 29.231 247.516 159.296 242 244 299 301 5.405271e+06 0.000000e+00 4.744306e+07 0.00000 1 149.CA;149.HA 0 0 0 740 242.897 310.240 2.000 2.000 63.775 4.281 3813.572 1690.676 7.706 25.393 120.993 138.383 241 243 309 311 7.827385e+06 0.000000e+00 6.819123e+07 0.00000 1 16.CB;16.HB2 0 0 0 746 712.285 691.823 2.000 2.000 27.151 1.682 11183.129 3770.134 9.908 15.259 155.557 83.152 711 713 690 692 -1.455752e+07 0.000000e+00 -1.265000e+08 0.00000 1 21.CG;21.HG2 0 0 0 747 712.520 677.012 2.000 2.000 27.132 1.783 11186.819 3689.424 27.500 8.118 431.765 44.240 711 713 676 678 -1.063284e+07 0.000000e+00 -9.011658e+07 0.00000 1 21.CG;21.HG3 0 0 0 751 206.047 347.373 2.000 2.000 66.650 4.028 3235.014 1893.031 8.466 21.069 132.921 114.818 205 207 346 348 5.759818e+06 0.000000e+00 5.208063e+07 0.00000 1 19.CB;19.HB2 0 0 0 754 744.312 740.444 2.000 2.000 24.652 1.351 11685.971 4035.099 6.973 27.948 109.483 152.304 743 745 739 741 -3.429842e+07 0.000000e+00 -2.956062e+08 0.00000 1 77.CG;77.HG2 0 0 0 755 626.027 694.516 2.000 2.000 33.881 1.664 9828.844 3784.811 7.008 18.686 110.028 101.830 625 627 693 695 -1.173358e+07 0.000000e+00 -1.019926e+08 0.00000 1 77.CB;77.HB2 0 0 0 758 508.840 502.476 2.000 2.000 43.025 2.972 7988.979 2738.278 13.094 10.261 205.582 55.918 507 509 501 503 2.433565e+07 0.000000e+00 2.064684e+08 0.00000 1 14.CD;14.HD3 0 0 0 759 594.033 607.824 2.000 2.000 36.377 2.254 9326.535 3312.377 8.733 15.403 137.112 83.941 593 595 606 608 1.601624e+08 0.000000e+00 1.390718e+09 0.00000 1 5.CG;5.HG2 0 0 0 762 610.580 574.637 2.000 2.000 35.086 2.480 9586.334 3131.524 6.791 10.384 106.615 56.586 609 611 573 575 2.261413e+07 0.000000e+00 1.893047e+08 0.00000 1 66.CG;66.HG2 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' 14 ppm . . . 4.76 . . 31080 8 2 . . C 13 C . 'not observed' 80 ppm . . . 40 . . 31080 8 stop_ save_ save_spectral_peak_list_12 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_list_12 _Spectral_peak_list.Entry_ID 31080 _Spectral_peak_list.ID 9 _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 4 _Spectral_peak_list.Experiment_name '3D HNCACB' _Spectral_peak_list.Experiment_class . _Spectral_peak_list.Experiment_type . _Spectral_peak_list.Number_of_spectral_dimensions 3 _Spectral_peak_list.Chemical_shift_list . _Spectral_peak_list.Assigned_chem_shift_list_ID . _Spectral_peak_list.Assigned_chem_shift_list_label . _Spectral_peak_list.Details . _Spectral_peak_list.Text_data_format text _Spectral_peak_list.Text_data ; REMARK File written by CcpNmrFormat converter. DATA X_AXIS 1H 1 804 11.063ppm 5.564ppm DATA Y_AXIS 13C 1 512 77.755ppm 7.846ppm DATA Z_AXIS 15N 1 256 135.066ppm 101.199ppm VARS INDEX X_AXIS Y_AXIS Z_AXIS DX DY DZ X_PPM Y_PPM Z_PPM X_HZ Y_HZ Z_HZ XW YW ZW XW_HZ YW_HZ ZW_HZ X1 X3 Y1 Y3 Z1 Z3 HEIGHT DHEIGHT VOL PCHI2 TYPE ASS CLUSTID MEMCNT TROUBLE FORMAT %5d %9.3f %9.3f %9.3f %6.3f %6.3f %6.3f %8.3f %8.3f %8.3f %9.3f %9.3f %9.3f %7.3f %7.3f %7.3f %8.3f %8.3f %8.3f %4d %4d %4d %4d %4d %4d %13e %13e %13e %.5f %d %s %4d %4d %4d 1 290.928 39.336 130.100 0.271 0.540 0.833 9.078 72.510 117.920 1195.745 812.144 1050.872 1.163 0.267 0.794 4.781 5.506 6.414 284 296 33 45 124 136 -6.611745e+06 1.699757e+05 -1.127848e+09 0.00000 1 153.H;152.CB;153.N 0 0 0 2 295.892 39.132 166.257 0.114 0.142 0.229 9.044 72.538 113.118 1216.150 807.918 1342.930 1.343 0.285 0.662 5.518 5.883 5.349 287 303 31 47 158 174 -2.084796e+07 1.699984e+05 -4.674333e+09 0.00000 1 152.H;152.CB;152.N 0 0 0 4 319.109 45.359 94.304 0.169 0.347 0.503 8.885 71.686 122.674 1311.574 936.497 761.734 1.217 0.278 0.702 5.000 5.749 5.667 311 327 37 53 87 101 -1.179341e+07 1.704331e+05 -2.524490e+09 0.00000 1 82.H;81.CB;82.N 0 0 0 5 301.149 45.250 160.994 0.092 0.099 0.131 9.008 71.701 113.817 1237.756 934.233 1300.417 1.353 0.249 0.659 5.562 5.132 5.321 293 309 37 53 152 168 -2.735942e+07 1.703322e+05 -5.547351e+09 0.00000 1 81.H;81.CB;81.N 0 0 0 17 513.460 58.100 83.454 0.547 0.549 2.071 7.554 69.943 124.115 2110.378 1199.540 674.092 0.986 0.242 0.720 4.051 4.993 5.813 510 516 55 61 80 86 -3.987166e+06 1.761741e+05 -1.800520e+08 0.00000 1 80.H;79.CB;80.N 0 0 0 18 422.052 58.034 140.634 0.161 0.148 0.337 8.180 69.952 116.521 1734.682 1198.182 1135.959 1.497 0.281 0.678 6.151 5.808 5.479 414 430 50 66 132 148 -1.803939e+07 1.703672e+05 -4.315615e+09 0.00000 1 79.H;79.CB;79.N 0 0 0 19 549.965 58.436 205.087 0.041 0.048 0.059 7.304 69.897 107.961 2260.416 1206.482 1656.579 1.415 0.229 0.661 5.815 4.728 5.340 541 557 52 64 197 213 -6.529282e+07 1.717715e+05 -1.137475e+10 0.00000 1 29.H;29.CB;29.N 0 0 0 20 453.738 58.590 127.668 0.141 0.292 0.402 7.963 69.876 118.243 1864.915 1209.651 1031.227 1.141 0.271 0.678 4.688 5.600 5.473 447 459 51 65 120 134 -1.466000e+07 1.720140e+05 -2.461551e+09 0.00000 1 30.H;;30.N 0 0 0 22 453.300 61.265 66.346 0.269 0.469 0.962 7.966 69.510 126.387 1863.115 1264.886 535.909 1.035 0.266 0.710 4.255 5.485 5.735 448 458 54 68 60 72 -6.830066e+06 1.710724e+05 -9.523078e+08 0.00000 1 163.H;162.CB;163.N 0 0 0 23 289.467 61.119 105.523 0.540 0.256 0.642 9.088 69.530 121.184 1189.743 1261.867 852.356 1.503 0.286 0.667 6.178 5.909 5.386 281 297 53 69 98 112 -1.221811e+07 1.758798e+05 -2.731662e+09 0.00000 1 162.H;162.CB;162.N 0 0 0 24 308.742 64.781 121.380 0.087 0.072 0.179 8.956 69.029 119.078 1268.964 1337.475 980.443 1.292 0.240 0.666 5.310 4.961 5.382 300 316 56 72 113 129 -3.428158e+07 1.724507e+05 -6.323124e+09 0.00000 1 72.H;72.CB;72.N 0 0 0 25 376.787 76.169 136.131 0.112 0.092 0.121 8.490 67.471 117.119 1548.635 1572.599 1099.589 1.532 0.283 0.670 6.298 5.851 5.409 368 384 68 84 128 144 -3.318007e+07 1.681907e+05 -7.151889e+09 0.00000 1 143.H;143.CB;143.N 0 0 0 26 313.706 76.111 145.957 0.680 0.239 0.363 8.922 67.479 115.814 1289.369 1571.392 1178.959 2.030 0.260 0.662 8.344 5.375 5.346 305 321 70 82 139 151 -1.000379e+07 1.693420e+05 -1.781018e+09 0.00000 1 144.H;;144.N 0 0 0 27 481.336 78.172 132.487 0.292 0.290 0.749 7.774 67.197 117.603 1978.344 1613.950 1070.152 1.251 0.267 0.673 5.142 5.509 5.439 473 489 71 85 125 139 9.792287e+06 1.732115e+05 1.755067e+09 0.00000 1 94.H;93.CA;94.N 0 0 0 28 235.879 77.668 144.429 0.123 0.157 0.358 9.455 67.266 116.017 969.487 1603.537 1166.613 1.276 0.242 0.683 5.244 5.006 5.516 227 243 70 84 136 152 -1.950945e+07 1.743803e+05 -3.534310e+09 0.00000 1 33.H;32.CB;33.N 0 0 0 29 402.486 77.631 168.772 0.052 0.037 0.061 8.314 67.271 112.784 1654.262 1602.782 1363.244 1.247 0.228 0.656 5.123 4.713 5.299 394 410 71 83 160 176 -7.908342e+07 1.759631e+05 -1.265562e+10 0.00000 1 32.H;32.CB;32.N 0 0 0 30 358.242 78.684 122.186 0.120 0.126 0.200 8.617 67.127 118.971 1472.415 1624.514 986.950 1.312 0.236 0.666 5.394 4.876 5.376 350 366 72 84 114 130 2.196253e+07 1.718191e+05 3.965053e+09 0.00000 1 93.H;93.CA;93.N 0 0 0 31 322.760 81.958 100.614 0.250 0.266 0.782 8.860 66.679 121.836 1326.578 1692.123 812.701 1.090 0.258 0.699 4.478 5.329 5.650 316 328 75 87 93 107 -8.759345e+06 1.745643e+05 -1.317474e+09 0.00000 1 127.H;126.CB;127.N 0 0 0 32 458.995 81.827 168.998 0.037 0.024 0.052 7.927 66.697 112.754 1886.521 1689.407 1365.068 1.418 0.211 0.671 5.828 4.362 5.416 450 466 75 87 160 176 -7.104055e+07 1.701877e+05 -1.228507e+10 0.00000 1 19.H;19.CB;19.N 0 0 0 33 314.875 83.252 146.296 0.310 0.420 1.969 8.914 66.502 115.769 1294.170 1718.835 1181.696 0.992 0.206 0.859 4.076 4.251 6.936 309 319 80 86 141 151 4.520914e+06 1.728907e+05 3.985474e+08 0.00000 1 144.H;143.CA;144.N 0 0 0 34 361.309 82.675 159.360 0.194 0.139 0.265 8.596 66.581 114.034 1485.019 1706.913 1287.219 1.576 0.247 0.665 6.478 5.102 5.372 351 371 74 90 151 167 -2.223551e+07 1.728440e+05 -5.488313e+09 0.00000 1 126.H;126.CB;126.N 0 0 0 35 376.933 83.786 136.003 0.201 0.131 0.211 8.489 66.429 117.136 1549.235 1729.852 1098.555 1.586 0.233 0.658 6.519 4.802 5.317 366 386 77 89 128 144 1.684033e+07 1.690622e+05 3.057887e+09 0.00000 1 143.H;143.CA;143.N 0 0 0 37 198.060 85.745 112.142 0.574 0.480 0.976 9.714 66.161 120.305 814.048 1770.297 905.817 1.435 0.230 0.717 5.897 4.748 5.789 193 203 80 90 107 117 -4.800132e+06 1.686626e+05 -5.570876e+08 0.00000 1 59.H;58.CB;59.N 0 0 0 39 249.312 85.781 141.530 0.329 0.188 0.467 9.363 66.156 116.402 1024.701 1771.051 1143.197 1.496 0.254 0.658 6.148 5.234 5.318 241 257 78 92 134 148 -1.482444e+07 1.740749e+05 -2.936759e+09 0.00000 1 58.H;58.CB;58.N 0 0 0 40 165.644 87.901 76.007 0.495 0.265 0.376 9.936 65.866 125.104 680.814 1814.816 613.941 1.579 0.263 0.643 6.489 5.420 5.196 156 174 80 94 70 82 -9.154037e+06 1.712406e+05 -1.792937e+09 0.00000 1 112.H;111.CB;112.N 0 0 0 41 293.410 88.354 105.764 0.120 0.127 0.178 9.061 65.804 121.152 1205.947 1824.173 854.302 1.231 0.256 0.670 5.058 5.282 5.410 285 301 80 96 97 113 -2.776301e+07 1.730159e+05 -5.266488e+09 0.00000 1 71.H;71.CB;71.N 0 0 0 42 469.654 87.784 178.169 0.107 0.076 0.122 7.854 65.882 111.536 1930.332 1812.402 1439.147 1.310 0.250 0.662 5.384 5.171 5.350 461 477 79 95 170 186 -3.497559e+07 1.717982e+05 -7.044502e+09 0.00000 1 111.H;111.CB;111.N 0 0 0 43 308.742 88.566 121.689 1.322 0.455 0.961 8.956 65.775 119.037 1268.964 1828.549 982.936 2.065 0.220 0.702 8.489 4.546 5.669 301 315 83 93 115 127 -6.429498e+06 1.731578e+05 -1.006887e+09 0.00000 1 72.H;71.CB;72.N 0 0 0 44 199.520 92.345 86.744 0.232 0.199 0.276 9.704 65.258 123.678 820.049 1906.572 700.671 1.300 0.261 0.665 5.343 5.393 5.373 191 207 84 100 78 94 -1.844403e+07 1.745952e+05 -3.822971e+09 0.00000 1 147.H;147.CB;147.N 0 0 0 46 482.650 92.572 240.243 0.297 0.671 0.611 7.765 65.227 103.292 1983.746 1911.250 1940.547 1.115 0.295 0.660 4.584 6.098 5.334 476 488 85 99 234 246 -7.842382e+06 1.725831e+05 -1.223589e+09 0.00000 1 148.H;147.CB;148.N 0 0 0 48 438.990 96.958 149.729 0.011 0.007 0.028 8.064 64.627 115.313 1804.300 2001.799 1209.430 1.266 0.195 0.678 5.201 4.022 5.477 430 446 90 102 141 157 -1.845537e+08 1.706126e+05 -2.650696e+10 0.00000 1 38.H;38.CB;38.N 0 0 0 50 377.079 96.965 184.938 0.044 0.041 0.070 8.488 64.626 110.637 1549.835 2001.950 1493.824 1.311 0.253 0.660 5.387 5.232 5.331 369 385 88 104 176 192 -5.153289e+07 1.687460e+05 -9.317719e+09 0.00000 1 39.H;;39.N 0 0 0 51 342.910 98.514 175.292 0.052 0.055 0.116 8.722 64.414 111.918 1409.399 2033.943 1415.914 1.334 0.201 0.670 5.484 4.152 5.409 334 350 92 104 167 183 4.809558e+07 1.760918e+05 7.169107e+09 0.00000 1 10.H;9.CA;10.N 0 0 0 52 427.601 100.620 177.468 0.063 0.065 0.151 8.142 64.126 111.629 1757.488 2077.407 1433.491 1.210 0.238 0.681 4.973 4.913 5.498 419 435 92 108 169 185 -5.009862e+07 1.759272e+05 -8.797170e+09 0.00000 1 98.H;98.CB;98.N 0 0 0 53 476.079 100.342 186.534 0.196 0.684 0.846 7.810 64.164 110.425 1956.739 2071.672 1506.718 1.129 0.275 0.690 4.641 5.675 5.575 470 482 93 107 179 193 -9.303585e+06 1.769943e+05 -1.490510e+09 0.00000 1 99.H;98.CB;99.N 0 0 0 54 298.375 102.023 105.997 0.497 0.264 0.558 9.027 63.934 121.121 1226.353 2106.382 856.187 1.243 0.236 0.690 5.109 4.872 5.570 291 305 96 108 99 111 7.202128e+06 1.724190e+05 1.097779e+09 0.00000 1 97.H;96.CA;97.N 0 0 0 55 424.681 101.533 113.903 0.174 0.157 0.169 8.162 64.001 120.071 1745.485 2096.271 920.048 1.379 0.244 0.669 5.669 5.035 5.403 416 432 94 108 105 121 2.415165e+07 1.741873e+05 4.679202e+09 0.00000 1 96.H;96.CA;96.N 0 0 0 56 396.791 102.440 131.809 0.013 0.008 0.016 8.353 63.877 117.693 1630.856 2114.984 1064.678 1.490 0.200 0.676 6.124 4.119 5.458 388 404 96 108 123 139 -3.004132e+08 1.738227e+05 -4.924087e+10 0.00000 1 43.H;43.CB;43.N 0 0 0 59 389.928 102.454 183.786 0.017 0.026 0.042 8.400 63.875 110.790 1602.649 2115.286 1484.519 1.155 0.216 0.670 4.746 4.466 5.414 383 395 96 108 175 191 -1.138869e+08 1.741135e+05 -1.485473e+10 0.00000 1 44.H;43.CB;44.N 0 0 0 61 266.250 102.966 57.025 0.376 0.185 0.378 9.247 63.805 127.625 1094.319 2125.850 460.614 1.595 0.238 0.684 6.557 4.923 5.526 257 275 96 108 50 64 1.021563e+07 1.699023e+05 2.028918e+09 0.00000 1 150.H;149.CA;150.N 0 0 0 63 424.097 102.579 93.476 0.452 0.432 1.544 8.166 63.858 122.784 1743.084 2117.852 755.044 1.499 0.223 0.804 6.159 4.608 6.497 417 431 97 107 86 100 -6.967081e+06 1.766593e+05 -1.180889e+09 0.00000 1 68.H;67.CB;68.N 0 0 0 65 469.946 102.681 103.114 0.075 0.129 0.149 7.852 63.844 121.504 1931.532 2119.964 832.893 1.212 0.264 0.669 4.983 5.458 5.406 461 477 94 110 95 111 -2.682727e+07 1.705808e+05 -4.999647e+09 0.00000 1 67.H;67.CB;67.N 0 0 0 66 259.534 102.776 107.247 0.077 0.049 0.099 9.293 63.831 120.955 1066.712 2121.926 866.284 1.284 0.237 0.664 5.276 4.894 5.362 251 267 96 108 99 115 -4.970761e+07 1.729136e+05 -8.377298e+09 0.00000 1 16.H;16.CB;16.N 0 0 0 68 383.357 102.674 129.414 0.017 0.008 0.029 8.445 63.845 118.011 1575.642 2119.814 1045.338 1.340 0.197 0.679 5.509 4.071 5.488 375 391 96 108 121 137 -2.408722e+08 1.752806e+05 -3.588978e+10 0.00000 1 42.H;42.CB;42.N 0 0 0 70 391.096 102.842 139.805 0.016 0.010 0.031 8.392 63.822 116.631 1607.450 2123.285 1129.269 1.358 0.205 0.688 5.582 4.225 5.556 383 399 96 108 131 147 -1.534912e+08 1.698839e+05 -2.551121e+10 0.00000 1 41.H;41.CB;41.N 0 0 0 71 611.146 102.929 149.790 0.773 0.516 0.937 6.885 63.810 115.305 2511.880 2125.095 1209.917 1.620 0.270 0.664 6.660 5.578 5.367 604 618 98 106 145 153 -4.733863e+06 1.673344e+05 -5.852214e+08 0.00000 1 109.H;;109.N 0 0 0 73 491.995 103.587 199.907 0.058 0.089 0.098 7.701 63.720 108.649 2022.156 2138.678 1614.735 1.291 0.241 0.651 5.306 4.985 5.257 483 499 96 110 191 207 -3.823910e+07 1.726881e+05 -6.365313e+09 0.00000 1 108.H;108.CB;108.N 0 0 0 75 405.990 105.385 99.100 0.072 0.065 0.086 8.290 63.474 122.037 1668.665 2175.803 800.476 1.589 0.234 0.667 6.532 4.831 5.390 395 415 99 111 91 107 4.576962e+07 1.707203e+05 9.162802e+09 0.00000 1 28.H;28.CA;28.N 0 0 0 76 473.451 105.407 162.778 0.278 0.177 0.309 7.828 63.471 113.580 1945.936 2176.255 1314.831 1.314 0.217 0.666 5.401 4.476 5.382 465 481 99 111 155 169 1.583407e+07 1.762784e+05 2.469776e+09 0.00000 1 138.H;138.CA;138.N 0 0 0 77 351.963 104.976 166.407 0.028 0.022 0.076 8.660 63.530 113.098 1446.609 2167.351 1344.146 1.353 0.234 0.676 5.561 4.832 5.459 343 359 98 110 158 174 -8.567238e+07 1.714297e+05 -1.477896e+10 0.00000 1 18.H;18.CB;18.N 0 0 0 78 458.995 104.998 168.681 0.137 0.146 0.375 7.927 63.527 112.796 1886.521 2167.804 1362.514 1.286 0.262 0.693 5.287 5.411 5.595 450 466 97 111 160 176 -1.550646e+07 1.688558e+05 -2.847916e+09 0.00000 1 19.H;18.CB;19.N 0 0 0 79 311.370 106.116 149.458 0.950 0.366 0.867 8.938 63.374 115.349 1279.766 2190.894 1207.241 1.941 0.287 0.683 7.980 5.916 5.514 303 319 99 113 142 156 -8.143530e+06 1.697311e+05 -1.763422e+09 0.00000 1 154.H;154.CB;154.N 0 0 0 80 549.965 105.685 205.019 0.199 0.264 0.217 7.304 63.433 107.970 2260.416 2181.990 1656.031 1.596 0.299 0.659 6.560 6.178 5.327 539 559 97 113 197 213 1.634342e+07 1.678396e+05 3.861692e+09 0.00000 1 29.H;;29.N 0 0 0 81 274.281 106.321 109.544 0.913 1.735 1.316 9.192 63.346 120.650 1127.327 2195.120 884.834 1.728 0.337 0.647 7.101 6.962 5.225 268 280 99 113 104 114 -5.787448e+06 1.777435e+05 -1.030145e+09 0.00000 1 66.H;65.CB;66.N 0 0 0 82 226.679 107.074 160.271 0.204 0.175 0.307 9.518 63.243 113.913 931.678 2210.664 1294.578 1.363 0.288 0.668 5.602 5.954 5.392 218 234 99 115 152 168 -1.637162e+07 1.705082e+05 -3.475816e+09 0.00000 1 65.H;65.CB;65.N 0 0 0 83 359.410 110.444 91.887 0.146 0.161 0.157 8.609 62.782 122.995 1477.217 2280.235 742.211 1.332 0.269 0.688 5.474 5.545 5.557 351 367 102 118 83 99 2.756236e+07 1.726890e+05 5.882730e+09 0.00000 1 53.H;52.CA;53.N 0 0 0 84 290.928 109.815 96.322 0.135 0.201 0.944 9.078 62.868 122.406 1195.745 2267.256 778.034 1.158 0.261 0.790 4.760 5.379 6.382 284 296 102 116 87 105 1.436844e+07 1.796298e+05 2.682221e+09 0.00000 1 103.H;103.CA;103.N 0 0 0 85 306.113 109.947 140.174 0.190 0.182 0.340 8.974 62.850 116.582 1258.161 2269.973 1132.249 1.277 0.264 0.676 5.247 5.449 5.462 298 314 102 116 132 148 1.288144e+07 1.692346e+05 2.479799e+09 0.00000 1 104.H;103.CA;104.N 0 0 0 86 364.229 110.999 22.637 0.241 0.441 1.369 8.576 62.706 132.192 1497.022 2291.705 182.849 0.890 0.257 0.722 3.657 5.311 5.831 361 367 105 115 17 27 -5.099296e+06 1.725247e+05 -4.105470e+08 0.00000 1 116.H;115.CB;116.N 0 0 0 87 497.836 110.860 107.360 0.256 0.285 0.640 7.661 62.725 120.940 2046.162 2288.837 867.196 1.275 0.266 0.674 5.238 5.499 5.448 491 503 104 116 100 114 -9.367305e+06 1.719668e+05 -1.372477e+09 0.00000 1 106.H;105.CB;106.N 0 0 0 88 443.663 111.430 112.029 0.121 0.123 0.143 8.032 62.647 120.320 1823.505 2300.608 904.904 1.325 0.232 0.661 5.446 4.790 5.340 435 451 105 117 104 120 2.622535e+07 1.735693e+05 4.589464e+09 0.00000 1 89.H;89.CA;89.N 0 0 0 89 441.473 110.751 144.481 0.088 0.057 0.190 8.047 62.740 116.010 1814.503 2286.573 1167.038 1.216 0.225 0.672 4.997 4.653 5.432 433 449 104 116 136 152 -4.180251e+07 1.761198e+05 -6.482688e+09 0.00000 1 105.H;105.CB;105.N 0 0 0 90 331.083 111.949 56.995 0.129 0.110 0.236 8.803 62.576 127.629 1360.787 2311.323 460.371 1.254 0.231 0.684 5.152 4.777 5.521 323 339 105 117 48 64 1.628394e+07 1.703409e+05 2.902882e+09 0.00000 1 114.H;114.CB;114.N 0 0 0 91 135.124 111.467 82.796 0.836 0.621 1.023 10.145 62.642 124.202 555.374 2301.368 668.779 1.363 0.272 0.689 5.603 5.607 5.566 128 142 106 116 77 87 -5.320787e+06 0.000000e+00 -9.122790e+08 0.00000 1 115.H;114.CB;115.N 0 0 0 93 377.955 112.337 81.880 0.021 0.038 0.053 8.482 62.523 124.324 1553.436 2319.322 661.381 1.122 0.242 0.676 4.611 4.991 5.464 371 383 104 120 73 89 7.837909e+07 1.712858e+05 1.163843e+10 0.00000 1 22.H;22.CA;22.N 0 0 0 94 133.519 111.599 83.416 0.626 0.820 1.255 10.156 62.624 124.120 548.780 2304.079 673.788 1.174 0.273 0.670 4.825 5.636 5.411 128 138 106 116 78 88 -5.442298e+06 1.759768e+05 -6.896792e+08 0.00000 1 115.H;115.CB;115.N 0 0 0 95 351.525 112.366 96.932 0.177 0.149 0.196 8.663 62.519 122.325 1444.808 2319.925 782.960 1.260 0.244 0.696 5.179 5.039 5.624 343 359 105 119 88 104 2.195115e+07 1.736119e+05 4.098820e+09 0.00000 1 23.H;22.CA;23.N 0 0 0 96 292.388 112.278 106.329 0.871 0.313 1.161 9.068 62.531 121.077 1201.746 2318.114 858.864 1.487 0.216 0.797 6.112 4.465 6.440 284 300 107 117 99 113 7.426567e+06 1.808022e+05 1.755249e+09 0.00000 1 71.H;70.CA;71.N 0 0 0 97 346.123 111.752 122.495 0.258 0.224 0.779 8.700 62.603 118.930 1422.603 2307.249 989.444 1.319 0.224 0.686 5.420 4.622 5.539 339 353 105 117 115 129 1.010780e+07 1.741271e+05 1.649443e+09 0.00000 1 90.H;89.CA;90.N 0 0 0 98 323.782 113.053 70.721 0.637 0.282 0.772 8.853 62.425 125.806 1330.779 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144.534 0.187 0.189 0.458 8.047 61.222 116.003 1814.503 2515.661 1167.464 1.264 0.322 0.748 5.194 6.645 6.040 433 449 111 131 136 152 2.160920e+07 1.746441e+05 8.009690e+09 0.00000 1 105.H;105.CA;105.N 0 0 0 121 327.870 123.572 46.995 0.431 0.768 0.541 8.825 60.986 128.957 1347.584 2551.277 379.602 1.446 0.274 0.671 5.941 5.647 5.423 319 335 117 129 40 52 7.116037e+06 1.729287e+05 1.237171e+09 0.00000 1 160.H;159.CA;160.N 0 0 0 122 470.823 123.213 67.032 0.312 0.238 0.291 7.846 61.035 126.296 1935.133 2543.882 541.444 1.610 0.268 0.660 6.617 5.543 5.334 461 479 115 131 59 75 1.241842e+07 1.694223e+05 2.583604e+09 0.00000 1 78.H;78.CA;78.N 0 0 0 123 323.636 123.316 70.902 0.304 0.221 0.329 8.854 61.021 125.782 1330.179 2545.995 572.705 1.473 0.243 0.698 6.055 5.013 5.639 315 331 117 129 62 78 1.309230e+07 1.710548e+05 2.654385e+09 0.00000 1 159.H;159.CA;159.N 0 0 0 125 559.748 122.841 135.837 0.521 0.431 0.873 7.237 61.086 117.158 2300.627 2536.185 1097.217 1.259 0.246 0.699 5.174 5.071 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1888.321 2677.139 1370.846 1.245 0.290 0.682 5.117 5.981 5.510 451 467 121 137 162 176 1.105405e+07 1.741754e+05 2.341430e+09 0.00000 1 19.H;18.CA;19.N 0 0 0 149 169.732 130.428 79.124 0.474 1.364 0.802 9.908 60.048 124.690 697.618 2692.834 639.121 1.250 0.312 0.675 5.136 6.438 5.452 164 174 125 135 74 84 5.255160e+06 1.729453e+05 6.324422e+08 0.00000 1 157.H;156.CA;157.N 0 0 0 151 299.105 131.576 106.479 0.076 0.154 0.267 9.022 59.891 121.057 1229.353 2716.527 860.080 1.239 0.265 0.673 5.092 5.476 5.434 291 307 123 139 98 114 2.756768e+07 1.735027e+05 5.378115e+09 0.00000 1 97.H;97.CA;97.N 0 0 0 152 424.243 133.308 113.143 0.283 0.702 0.683 8.165 59.654 120.172 1743.685 2752.294 913.906 1.086 0.312 0.702 4.464 6.432 5.667 418 430 126 140 107 119 6.662649e+06 1.705610e+05 1.185287e+09 0.00000 1 96.H;95.CA;96.N 0 0 0 153 437.530 133.644 111.750 0.123 0.129 0.138 8.074 59.608 120.357 1798.298 2759.236 902.654 1.293 0.290 0.657 5.314 5.985 5.309 429 445 125 141 103 119 3.547439e+07 1.738444e+05 7.189774e+09 0.00000 1 95.H;95.CA;95.N 0 0 0 154 494.186 133.995 118.805 0.060 0.050 0.117 7.686 59.560 119.420 2031.158 2766.480 959.642 1.248 0.239 0.665 5.129 4.931 5.373 486 502 127 139 110 126 3.758865e+07 1.702179e+05 6.125263e+09 0.00000 1 87.H;87.CA;87.N 0 0 0 155 427.455 134.141 177.574 0.127 0.112 0.210 8.143 59.540 111.615 1756.888 2769.498 1434.342 1.270 0.306 0.670 5.219 6.320 5.410 419 435 125 143 169 185 3.227717e+07 1.738283e+05 7.010417e+09 0.00000 1 98.H;98.CA;98.N 0 0 0 156 199.374 135.194 86.466 0.288 0.212 0.499 9.705 59.396 123.715 819.449 2791.230 698.420 1.347 0.273 0.679 5.535 5.643 5.488 191 207 127 143 79 93 1.468349e+07 1.738901e+05 3.085070e+09 0.00000 1 147.H;147.CA;147.N 0 0 0 157 424.495 135.116 94.869 0.259 0.169 0.407 8.163 59.407 122.599 1744.721 2789.621 766.295 1.213 0.255 0.702 4.985 5.265 5.670 417 431 127 143 87 101 1.358661e+07 1.738520e+05 3.007173e+09 0.00000 1 68.H;68.CA;68.N 0 0 0 158 322.030 134.697 102.157 0.038 0.069 0.086 8.865 59.464 121.631 1323.577 2780.968 825.169 1.155 0.263 0.664 4.746 5.423 5.365 316 328 126 142 94 110 4.841930e+07 1.717050e+05 8.376710e+09 0.00000 1 34.H;34.CA;34.N 0 0 0 159 482.358 135.070 103.942 0.394 0.297 0.428 7.767 59.413 121.394 1982.545 2788.664 839.584 1.310 0.281 0.677 5.384 5.794 5.471 475 489 128 142 97 109 9.176350e+06 1.718932e+05 1.731249e+09 0.00000 1 88.H;87.CA;88.N 0 0 0 160 475.495 134.865 186.602 0.686 0.523 1.849 7.814 59.441 110.416 1954.338 2784.439 1507.266 1.223 0.266 0.811 5.025 5.496 6.550 470 480 129 139 179 193 5.225152e+06 1.760462e+05 7.634605e+08 0.00000 1 99.H;98.CA;99.N 0 0 0 162 482.504 135.830 240.220 0.518 0.292 0.632 7.766 59.309 103.295 1983.146 2804.359 1940.365 1.264 0.238 0.677 5.194 4.923 5.469 475 489 129 141 234 246 7.811984e+06 1.744162e+05 1.240963e+09 0.00000 1 148.H;147.CA;148.N 0 0 0 163 481.190 136.663 132.569 0.079 0.075 0.225 7.775 59.195 117.592 1977.744 2821.564 1070.821 1.261 0.220 0.705 5.183 4.543 5.698 473 489 130 142 124 140 3.376207e+07 1.747262e+05 5.530420e+09 0.00000 1 94.H;94.CA;94.N 0 0 0 164 539.743 137.577 157.063 0.248 0.492 0.356 7.374 59.070 114.339 2218.406 2840.428 1268.669 1.188 0.273 0.673 4.884 5.646 5.440 533 545 130 144 150 164 1.136631e+07 1.751685e+05 1.885785e+09 0.00000 1 101.H;100.CA;101.N 0 0 0 165 353.132 137.401 98.317 0.256 0.524 0.586 8.652 59.094 122.141 1451.410 2836.806 794.151 1.247 0.263 0.683 5.123 5.424 5.514 345 361 130 144 91 105 1.024575e+07 1.769371e+05 2.001527e+09 0.00000 1 85.H;84.CA;85.N 0 0 0 166 411.101 137.876 100.614 0.053 0.060 0.147 8.255 59.029 121.836 1689.671 2846.615 812.701 1.277 0.265 0.679 5.249 5.480 5.488 403 419 129 145 92 108 4.257229e+07 1.701469e+05 8.249234e+09 0.00000 1 100.H;100.CA;100.N 0 0 0 167 458.703 137.569 100.636 0.130 0.135 0.230 7.929 59.071 121.833 1885.321 2840.277 812.884 1.281 0.245 0.673 5.263 5.049 5.435 450 466 130 144 92 108 2.737342e+07 1.762814e+05 5.092586e+09 0.00000 1 84.H;84.CA;84.N 0 0 0 168 420.300 138.147 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116.657 1291.769 3382.813 1127.688 1.392 0.245 0.676 5.722 5.068 5.457 306 322 157 169 132 146 1.376210e+07 1.731007e+05 2.254983e+09 0.00000 1 24.H;23.CA;24.N 0 0 0 286 471.115 164.768 66.452 0.286 0.349 1.117 7.844 55.350 126.373 1936.334 3401.828 536.761 1.226 0.244 0.732 5.039 5.031 5.916 463 479 159 169 60 72 7.303626e+06 1.715936e+05 1.139664e+09 0.00000 1 78.H;77.CA;78.N 0 0 0 288 274.427 164.746 109.853 0.237 0.121 0.229 9.191 55.353 120.609 1127.928 3401.375 887.327 1.396 0.226 0.676 5.737 4.676 5.462 266 282 158 170 101 117 1.887577e+07 1.719892e+05 3.471636e+09 0.00000 1 66.H;66.CA;66.N 0 0 0 290 420.154 166.676 106.908 0.115 0.118 0.322 8.193 55.089 121.000 1726.880 3441.216 863.547 1.157 0.206 0.805 4.754 4.256 6.502 414 426 160 172 98 114 1.837584e+07 1.773166e+05 3.351007e+09 0.00000 1 56.H;56.CA;56.N 0 0 0 291 453.738 167.005 127.698 0.100 0.064 0.188 7.963 55.044 118.239 1864.915 3448.008 1031.471 1.370 0.243 0.694 5.630 5.007 5.608 445 461 159 175 119 135 3.053594e+07 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0.011 0.026 8.426 54.764 120.889 1587.045 3490.264 870.298 1.065 0.247 0.677 4.375 5.109 5.468 380 392 161 177 99 115 1.939261e+08 1.706761e+05 3.008911e+10 0.00000 1 4.H;3.CA;4.N 0 0 0 304 187.984 169.307 110.500 0.045 0.037 0.140 9.783 54.729 120.523 772.637 3495.546 892.558 1.360 0.204 0.684 5.590 4.211 5.526 179 195 163 175 102 118 5.632688e+07 1.748633e+05 8.676055e+09 0.00000 1 12.H;12.CA;12.N 0 0 0 305 380.729 168.986 111.434 0.004 0.004 0.018 8.463 54.773 120.399 1564.839 3488.905 900.100 0.979 0.207 0.697 4.022 4.270 5.626 374 386 162 174 103 119 4.024047e+08 1.738125e+05 4.410942e+10 0.00000 1 3.H;3.CA;3.N 0 0 0 306 227.117 168.555 160.083 0.388 0.516 0.448 9.515 54.832 113.938 933.478 3480.001 1293.058 1.517 0.263 0.647 6.233 5.440 5.230 219 235 162 174 154 166 8.154124e+06 1.711008e+05 1.403079e+09 0.00000 1 65.H;64.CA;65.N 0 0 0 308 322.176 169.936 101.517 0.082 0.068 0.286 8.864 54.643 121.716 1324.178 3508.524 820.000 1.298 0.243 0.737 5.334 5.016 5.950 314 330 161 177 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0.954 0.214 0.593 8.761 54.511 125.661 1385.993 3528.445 580.065 2.176 0.229 0.717 8.944 4.723 5.791 326 348 164 176 64 78 8.569588e+06 1.705559e+05 2.748478e+09 0.00000 1 122.H;122.CA;122.N 0 0 0 315 579.460 170.521 121.870 0.186 0.224 0.200 7.102 54.563 119.013 2381.647 3520.597 984.396 1.262 0.271 0.673 5.188 5.598 5.433 571 587 163 177 113 129 2.168488e+07 1.750653e+05 4.324760e+09 0.00000 1 137.H;137.CA;137.N 0 0 0 316 485.716 170.557 144.895 0.060 0.103 0.106 7.744 54.558 115.955 1996.349 3521.352 1170.384 1.219 0.270 0.709 5.011 5.565 5.728 477 493 162 178 136 152 4.301475e+07 1.722111e+05 9.074673e+09 0.00000 1 54.H;54.CA;54.N 0 0 0 317 473.451 170.616 162.251 0.611 0.574 0.637 7.828 54.550 113.650 1945.936 3522.559 1310.574 1.499 0.294 0.694 6.160 6.062 5.605 465 481 164 176 156 168 8.494194e+06 1.739153e+05 1.591905e+09 0.00000 1 138.H;137.CA;138.N 0 0 0 318 415.043 172.275 99.273 0.045 0.030 0.065 8.228 54.323 122.014 1705.875 3556.817 801.875 1.692 0.234 0.688 6.956 4.823 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1.623 0.249 0.673 6.671 5.134 5.436 194 206 177 187 82 92 6.191828e+06 1.719994e+05 7.988524e+08 0.00000 1 147.H;;147.N 0 0 0 342 416.066 181.551 91.571 0.087 0.175 0.331 8.221 53.054 123.037 1710.076 3748.326 739.656 1.153 0.246 0.687 4.740 5.082 5.548 410 422 173 189 84 98 2.171213e+07 1.748570e+05 3.617880e+09 0.00000 1 146.H;146.CA;146.N 0 0 0 345 368.756 183.641 76.075 0.019 0.018 0.032 8.545 52.768 125.095 1515.626 3791.488 614.489 1.229 0.210 0.680 5.049 4.339 5.489 360 376 177 189 68 84 1.264613e+08 1.728548e+05 1.850479e+10 0.00000 1 7.H;7.CA;7.N 0 0 0 346 380.729 184.007 111.456 0.008 0.010 0.036 8.463 52.718 120.396 1564.839 3799.034 900.282 0.949 0.250 0.686 3.901 5.164 5.544 374 386 176 192 103 119 2.063661e+08 1.737162e+05 2.563898e+10 0.00000 1 3.H;2.CA;3.N 0 0 0 347 301.295 184.533 129.640 0.283 0.339 0.416 9.007 52.646 117.981 1238.356 3809.899 1047.162 1.538 0.263 0.662 6.322 5.422 5.346 291 311 177 191 122 136 1.433911e+07 1.742910e+05 3.335868e+09 0.00000 1 130.H;130.CA;130.N 0 0 0 349 438.990 185.169 60.315 0.464 0.327 0.469 8.064 52.559 127.188 1804.300 3823.029 487.193 1.958 0.303 0.647 8.048 6.265 5.227 426 450 178 192 53 67 1.083779e+07 1.700221e+05 2.932204e+09 0.00000 1 61.H;61.CA;61.N 0 0 0 352 228.432 185.615 52.093 0.502 0.435 0.568 9.506 52.498 128.280 938.879 3832.235 420.777 1.297 0.241 0.685 5.330 4.974 5.537 222 234 180 190 46 58 7.532832e+06 1.750329e+05 9.884049e+08 0.00000 1 62.H;61.CA;62.N 0 0 0 353 291.074 186.149 96.442 0.134 0.213 0.525 9.077 52.425 122.390 1196.345 3843.251 779.007 1.150 0.273 0.679 4.727 5.629 5.481 285 297 179 193 89 103 1.321893e+07 1.717859e+05 2.085224e+09 0.00000 1 103.H;102.CA;103.N 0 0 0 354 399.565 186.178 124.671 0.088 0.071 0.121 8.334 52.421 118.641 1642.259 3843.855 1007.021 1.347 0.283 0.656 5.536 5.843 5.299 391 407 178 194 116 132 4.472018e+07 1.722282e+05 9.637740e+09 0.00000 1 102.H;102.CA;102.N 0 0 0 361 607.934 187.311 114.220 0.585 0.621 1.176 6.907 52.266 120.029 2498.677 3867.247 922.603 1.412 0.238 0.711 5.803 4.920 5.742 603 611 183 191 109 119 4.462124e+06 1.707968e+05 3.939423e+08 0.00000 1 141.H;;141.N 0 0 0 362 594.500 187.457 119.438 0.209 0.149 0.347 6.999 52.246 119.336 2443.463 3870.265 964.751 1.334 0.225 0.694 5.482 4.655 5.608 586 602 181 193 111 127 2.215074e+07 1.771950e+05 3.745086e+09 0.00000 1 140.H;140.CA;140.N 0 0 0 370 576.831 188.914 104.350 0.025 0.014 0.060 7.120 52.047 121.340 2370.839 3900.351 842.883 1.355 0.200 0.680 5.568 4.125 5.496 568 584 182 194 96 112 9.357817e+07 0.000000e+00 1.458321e+10 0.00000 1 31.H;31.CA;31.N 0 0 0 371 402.486 188.912 168.711 0.175 0.082 0.186 8.314 52.047 112.792 1654.262 3900.297 1362.757 1.441 0.255 0.667 5.921 5.264 5.387 394 410 180 196 160 176 2.821223e+07 1.724089e+05 5.424237e+09 0.00000 1 32.H;31.CA;32.N 0 0 0 374 485.716 198.027 81.526 0.100 0.060 0.234 7.744 50.800 124.371 1996.349 4088.487 658.522 1.416 0.241 0.695 5.820 4.967 5.616 477 493 190 206 73 89 3.272158e+07 1.718241e+05 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294.001 188.100 0.222 0.121 0.489 7.956 37.670 110.217 1869.117 6069.987 1519.369 1.139 0.181 0.710 4.680 3.746 5.733 448 460 289 299 182 194 -9.117621e+06 1.721293e+05 -1.014741e+09 0.00000 1 91.H;90.CB;91.N 0 0 0 618 470.677 295.456 66.655 0.274 0.523 0.493 7.847 37.471 126.346 1934.533 6100.019 538.403 1.321 0.317 0.674 5.428 6.542 5.448 462 478 285 305 59 73 -1.205686e+07 1.731852e+05 -3.079041e+09 0.00000 1 78.H;78.CB;78.N 0 0 0 619 200.542 294.747 87.083 0.662 0.647 0.874 9.697 37.568 123.633 824.250 6085.381 703.408 1.208 0.270 0.710 4.964 5.580 5.735 194 206 289 299 82 92 -5.193205e+06 1.757558e+05 -6.695411e+08 0.00000 1 147.H;146.CB;147.N 0 0 0 620 576.832 295.119 104.446 0.121 0.148 0.351 7.120 37.517 121.327 2370.844 6093.077 843.659 1.274 0.278 0.664 5.236 5.736 5.367 568 584 287 303 97 111 -1.900878e+07 1.717461e+05 -3.568708e+09 0.00000 1 31.H;30.CB;31.N 0 0 0 622 453.884 295.097 127.562 0.033 0.022 0.097 7.962 37.520 118.257 1865.516 6092.625 1030.376 1.265 0.210 0.691 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351.120 73.974 2.000 2.000 2.000 8.468 29.856 125.374 1561.662 7249.277 597.519 5.461 5.883 6.047 22.447 121.465 48.842 378 380 350 352 72 74 -8.991708e+07 0.000000e+00 -2.085187e+09 0.00000 1 36.H;36.CB;36.N 0 0 0 856 378.787 157.046 81.394 2.000 2.000 2.000 8.476 56.407 124.389 1556.858 3242.399 657.453 5.430 5.105 6.307 22.316 105.398 50.947 377 379 156 158 80 82 2.749547e+07 0.000000e+00 5.830513e+08 0.00000 1 22.H;21.CA;22.N 0 0 0 857 321.157 160.968 76.368 2.000 2.000 2.000 8.871 55.870 125.056 1319.992 3323.370 616.860 7.639 4.879 11.249 31.398 100.728 90.866 320 322 159 161 75 77 9.069127e+06 0.000000e+00 2.199959e+08 0.00000 1 60.H;60.CA;60.N 0 0 0 858 323.311 170.421 76.368 2.000 2.000 2.000 8.856 54.577 125.056 1328.845 3518.530 616.860 7.574 5.297 13.683 31.131 109.366 110.520 322 324 169 171 75 77 5.550736e+06 0.000000e+00 1.372619e+08 0.00000 1 60.H;59.CA;60.N 0 0 0 859 556.729 159.472 193.237 2.000 2.000 2.000 7.257 56.075 109.535 2288.219 3292.483 1560.860 3.800 3.607 6.166 15.617 74.469 49.807 555 557 158 160 192 194 -1.812226e+06 0.000000e+00 -3.684837e+07 0.00000 1 90.HD21;90.CA;90.ND2 0 0 0 860 664.560 318.964 184.097 2.000 2.000 2.000 6.519 34.255 110.749 2731.417 6585.383 1487.035 3.563 6.031 6.049 14.644 124.517 48.862 663 665 317 319 183 185 3.131902e+06 0.000000e+00 6.636557e+07 0.00000 1 75.HE21;;75.NE2 0 0 0 862 532.993 335.438 183.635 2.000 2.000 2.000 7.420 32.001 110.810 2190.661 6925.498 1483.302 4.244 3.070 4.262 17.443 63.378 34.428 531 533 334 336 182 184 -2.899027e+06 0.000000e+00 -6.163406e+07 0.00000 1 75.HE22;;75.NE2 0 0 0 863 632.085 294.961 175.038 2.000 2.000 2.000 6.741 37.539 111.952 2597.942 6089.814 1413.860 3.961 5.846 5.927 16.282 120.689 47.879 631 633 293 295 174 176 3.237352e+06 0.000000e+00 6.502547e+07 0.00000 1 30.HD22;30.CB;30.ND2 0 0 0 864 600.782 341.196 183.315 2.000 2.000 2.000 6.956 31.214 110.853 2469.283 7044.372 1480.714 3.539 4.796 6.154 14.544 99.009 49.712 599 601 340 342 182 184 -2.479034e+06 0.000000e+00 -4.995074e+07 0.00000 1 109.HE21;109.CB;109.NE2 0 0 0 865 599.966 315.619 184.146 2.000 2.000 2.000 6.961 34.713 110.742 2465.927 6516.322 1487.431 3.835 5.352 9.171 15.763 110.497 74.075 598 600 314 316 183 185 2.966250e+06 0.000000e+00 6.742783e+07 0.00000 1 109.HE21;109.CG;109.NE2 0 0 0 866 664.516 200.527 195.757 2.000 2.000 2.000 6.519 50.458 109.200 2731.236 4140.113 1581.217 3.103 5.128 8.737 12.752 105.865 70.574 663 665 199 201 194 196 -1.655110e+06 0.000000e+00 -3.411041e+07 0.00000 1 26.HD21;26.CA;26.ND2 0 0 0 869 604.981 181.342 176.472 2.000 2.000 2.000 6.927 53.083 111.761 2486.540 3744.013 1425.444 2.535 6.415 5.317 10.420 132.445 42.946 603 605 180 182 175 177 3.427269e+06 0.000000e+00 6.077220e+07 0.00000 1 ;40.CA; 0 0 0 870 604.790 282.780 177.560 2.000 2.000 2.000 6.928 39.205 111.617 2485.756 5838.322 1434.230 2.800 4.748 5.938 11.510 98.028 47.968 603 605 281 283 176 178 -4.009116e+06 0.000000e+00 -7.763626e+07 0.00000 1 ;40.CB; 0 0 0 872 613.206 323.700 176.159 2.000 2.000 2.000 6.871 33.607 111.803 2520.346 6683.152 1422.911 5.189 6.046 5.905 21.328 124.828 47.698 612 614 322 324 175 177 1.194129e+07 0.000000e+00 2.703275e+08 0.00000 1 94.HE21;94.CG;94.NE2 0 0 0 873 658.155 160.642 193.489 2.000 2.000 2.000 6.563 55.915 109.501 2705.090 3316.638 1562.900 4.322 5.918 6.085 17.765 122.182 49.153 657 659 159 161 192 194 -1.903089e+06 0.000000e+00 -3.982545e+07 0.00000 1 90.HD22;90.CA;90.ND2 0 0 0 876 423.827 351.732 93.859 2.000 2.000 2.000 8.168 29.772 122.733 1741.976 7261.919 758.141 7.948 7.604 10.888 32.666 156.984 87.947 422 424 350 352 92 94 -1.069536e+07 0.000000e+00 -2.639488e+08 0.00000 1 68.H;68.CB;68.N 0 0 0 877 364.037 351.850 129.279 2.000 2.000 2.000 8.577 29.756 118.029 1496.232 7264.336 1044.242 5.861 5.168 6.283 24.088 106.693 50.748 363 365 350 352 128 130 -2.828858e+06 0.000000e+00 -6.233693e+07 0.00000 1 69.H;68.CB;69.N 0 0 0 878 606.156 333.368 125.974 2.000 2.000 2.000 6.919 32.285 118.468 2491.370 6882.756 1017.544 5.464 6.680 6.230 22.459 137.915 50.322 605 607 332 334 124 126 -3.343386e+06 0.000000e+00 -7.663334e+07 0.00000 1 75.H;75.CB;75.N 0 0 0 879 605.730 161.263 126.789 2.000 2.000 2.000 6.922 55.830 118.360 2489.619 3329.462 1024.132 5.423 4.838 10.578 22.288 99.896 85.445 604 606 160 162 125 127 2.506715e+06 0.000000e+00 5.835889e+07 0.00000 1 75.H;75.CA;75.N 0 0 0 883 480.448 352.833 99.360 2.000 2.000 2.000 7.780 29.622 122.002 1974.693 7284.633 802.575 6.415 8.930 7.194 26.367 184.377 58.107 479 481 351 353 98 100 -3.078896e+06 0.000000e+00 -7.059756e+07 0.00000 1 161.HE;; 0 0 0 885 514.883 124.497 84.768 2.000 2.000 2.000 7.544 60.860 123.940 2116.228 2570.379 684.709 7.553 4.721 5.484 31.046 97.479 44.295 513 515 123 125 83 85 2.679426e+06 0.000000e+00 5.824736e+07 0.00000 1 80.H;79.CA;80.N 0 0 0 887 300.817 161.786 161.544 2.000 2.000 2.000 9.010 55.758 113.744 1236.392 3340.266 1304.864 5.526 4.942 6.021 22.711 102.034 48.635 299 301 160 162 160 162 6.193093e+06 0.000000e+00 1.384906e+08 0.00000 1 81.H;80.CA;81.N 0 0 0 890 298.294 151.988 77.392 2.000 2.000 2.000 9.027 57.099 124.920 1226.022 3137.960 625.127 8.722 5.169 6.401 35.849 106.724 51.701 297 299 150 152 76 78 4.526646e+06 0.000000e+00 1.028538e+08 0.00000 1 132.H;131.CA;132.N 0 0 0 891 331.022 111.748 57.921 2.000 2.000 2.000 8.803 62.604 127.506 1360.539 2307.162 467.851 6.479 5.245 6.091 26.628 108.287 49.198 330 332 110 112 56 58 1.489011e+07 0.000000e+00 3.416690e+08 0.00000 1 114.H;114.CA;114.N 0 0 0 892 322.752 349.982 101.891 2.000 2.000 2.000 8.860 30.012 121.666 1326.548 7225.784 823.019 5.899 15.826 6.492 24.246 326.736 52.437 321 323 348 350 100 102 -1.542516e+07 0.000000e+00 -3.620770e+08 0.00000 1 127.H;127.CB;127.N 0 0 0 893 361.940 269.967 158.824 2.000 2.000 2.000 8.591 40.958 114.105 1487.615 5573.768 1282.893 5.532 4.555 5.232 22.736 94.047 42.260 360 362 268 270 157 159 -5.499764e+06 0.000000e+00 -1.168893e+08 0.00000 1 126.H;125.CB;126.N 0 0 0 894 590.010 370.666 131.391 2.000 2.000 2.000 7.029 27.182 117.748 2425.007 7652.815 1061.301 7.342 16.151 8.635 30.178 333.465 69.753 589 591 369 371 130 132 -1.569309e+06 0.000000e+00 -4.171121e+07 0.00000 1 74.H;;74.N 0 0 0 898 481.117 250.331 96.669 2.000 2.000 2.000 7.775 43.645 122.360 1977.443 5168.373 780.840 20.017 6.611 5.425 82.270 136.487 43.823 480 482 249 251 95 97 2.780792e+06 0.000000e+00 6.404864e+07 0.00000 1 161.HE;;161.NE 0 0 0 899 480.249 351.379 96.669 2.000 2.000 2.000 7.781 29.820 122.360 1973.876 7254.622 780.840 7.709 9.865 7.479 31.686 203.683 60.408 479 481 350 352 95 97 -2.233658e+06 0.000000e+00 -5.766543e+07 0.00000 1 161.HE;161.CG;161.NE 0 0 0 ; loop_ _Spectral_dim.ID _Spectral_dim.Axis_code _Spectral_dim.Spectrometer_frequency _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Under_sampling_type _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Value_first_point _Spectral_dim.Absolute_peak_positions _Spectral_dim.Acquisition _Spectral_dim.Center_frequency_offset _Spectral_dim.Encoding_code _Spectral_dim.Encoded_reduced_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 . . H 1 HN . 'not observed' 14 ppm . . . 4.76 . . 31080 9 2 . . C 13 C . 'not observed' 70 ppm . . . 40 . . 31080 9 3 . . N 15 N . 'not observed' 34 ppm . . . 118 . . 31080 9 stop_ save_ save_spectral_peak_list_13 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_list_13 _Spectral_peak_list.Entry_ID 31080 _Spectral_peak_list.ID 10 _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 7 _Spectral_peak_list.Experiment_name '3D HNCACO' _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 ; REMARK File written by CcpNmrFormat converter. DATA X_AXIS 1H 1 804 11.000ppm 5.500ppm DATA Y_AXIS 13C 1 512 189.697ppm 167.744ppm DATA Z_AXIS 15N 1 512 134.999ppm 101.067ppm VARS INDEX X_AXIS Y_AXIS Z_AXIS DX DY DZ X_PPM Y_PPM Z_PPM X_HZ Y_HZ Z_HZ XW YW ZW XW_HZ YW_HZ ZW_HZ X1 X3 Y1 Y3 Z1 Z3 HEIGHT DHEIGHT VOL PCHI2 TYPE ASS CLUSTID MEMCNT TROUBLE FORMAT %5d %9.3f %9.3f %9.3f %6.3f %6.3f %6.3f %8.3f %8.3f %8.3f %9.3f %9.3f %9.3f %7.3f %7.3f %7.3f %8.3f %8.3f %8.3f %4d %4d %4d %4d %4d %4d %13e %13e %13e %.5f %d %s %4d %4d %4d 290 452.570 195.085 133.182 0.075 0.049 0.099 7.907 181.359 126.222 1860.114 1265.023 537.886 1.335 0.807 1.395 5.489 5.232 5.635 444 460 187 203 125 141 4.144594e+07 1.399700e+05 8.648016e+09 0.00000 1 163.H;163.C;163.N 0 0 0 291 298.667 197.482 212.936 0.292 0.384 0.384 8.961 181.256 120.926 1227.553 1280.569 859.989 1.252 0.798 1.373 5.146 5.172 5.546 291 305 190 204 205 219 9.382409e+06 1.424299e+05 1.671260e+09 0.00000 1 97.H;96.C;97.N 0 0 0 292 424.243 197.948 227.558 0.115 0.085 0.261 8.101 181.236 119.955 1743.685 1283.588 919.045 1.393 0.838 1.419 5.725 5.431 5.729 416 432 189 205 219 235 2.483261e+07 1.402525e+05 5.449831e+09 0.00000 1 96.H;96.C;96.N 0 0 0 304 482.066 219.920 208.900 0.133 0.202 0.402 7.705 180.292 121.194 1981.345 1426.070 843.689 1.151 0.839 1.497 4.732 5.441 6.045 476 488 212 226 200 216 1.041616e+07 1.386708e+05 1.804958e+09 0.00000 1 88.H;87.C;88.N 0 0 0 305 493.893 220.037 237.754 0.042 0.057 0.119 7.624 180.287 119.278 2029.958 1426.824 960.220 1.207 0.874 1.426 4.962 5.670 5.758 485 501 212 228 229 245 3.939443e+07 1.386765e+05 8.054643e+09 0.00000 1 87.H;87.C;87.N 0 0 0 307 363.499 225.181 44.529 0.091 0.094 0.222 8.517 180.066 132.109 1494.021 1460.181 179.839 1.216 0.916 1.428 4.999 5.941 5.766 355 371 217 233 36 52 3.162573e+07 1.420752e+05 6.538453e+09 0.00000 1 116.H;116.C;116.N 0 0 0 309 578.438 224.878 315.098 0.240 0.201 0.306 7.045 180.079 114.142 2377.446 1458.219 1272.592 1.190 0.883 1.411 4.890 5.725 5.698 572 584 218 230 307 323 1.269768e+07 1.418361e+05 2.169201e+09 0.00000 1 117.H;;117.N 0 0 0 311 559.071 227.636 273.007 0.211 0.429 4.616 7.178 179.961 116.937 2297.845 1476.102 1102.599 0.740 0.614 1.677 3.040 3.979 6.772 558 560 225 229 271 275 2.999245e+06 1.477413e+05 2.222817e+07 0.00000 1 134.H;133.C;134.N 0 0 0 312 352.839 229.720 196.386 0.193 0.234 0.644 8.590 179.871 122.025 1450.210 1489.613 793.148 1.226 0.778 1.513 5.041 5.047 6.112 345 359 222 236 188 204 1.054309e+07 1.408879e+05 1.882921e+09 0.00000 1 85.H;84.C;85.N 0 0 0 313 458.411 230.139 201.355 0.104 0.075 0.153 7.867 179.853 121.695 1884.120 1492.330 813.218 1.432 0.902 1.395 5.887 5.847 5.632 450 466 222 238 193 209 3.627308e+07 1.400084e+05 8.101766e+09 0.00000 1 84.H;84.C;84.N 0 0 0 315 370.654 232.210 253.626 0.082 0.077 0.170 8.468 179.764 118.224 1523.428 1505.763 1024.324 1.282 0.854 1.419 5.269 5.535 5.730 362 378 224 240 245 261 3.449429e+07 1.406505e+05 6.933601e+09 0.00000 1 83.H;83.C;83.N 0 0 0 324 579.314 242.149 243.597 0.099 0.110 0.260 7.039 179.337 118.890 2381.047 1570.212 983.818 1.315 0.925 1.490 5.404 5.999 6.017 571 587 234 250 235 251 2.604581e+07 1.399544e+05 6.155566e+09 0.00000 1 137.H;137.C;137.N 0 0 0 325 253.255 242.056 247.241 0.160 0.116 0.285 9.272 179.341 118.648 1040.905 1569.608 998.537 1.407 0.803 1.415 5.781 5.206 5.713 245 261 234 250 239 255 1.634203e+07 1.392389e+05 3.690524e+09 0.00000 1 136.H;136.C;136.N 0 0 0 326 472.867 242.149 325.293 0.145 0.256 0.620 7.768 179.337 113.465 1943.535 1570.212 1313.767 1.094 0.853 1.507 4.498 5.531 6.088 466 478 234 250 317 333 9.253504e+06 1.386725e+05 1.794680e+09 0.00000 1 138.H;137.C;138.N 0 0 0 328 437.092 243.918 223.477 0.146 0.144 0.546 8.013 179.261 120.226 1796.498 1581.683 902.563 1.251 0.746 1.381 5.141 4.836 5.577 429 445 237 249 216 230 1.180362e+07 1.400604e+05 1.968271e+09 0.00000 1 95.H;94.C;95.N 0 0 0 331 480.752 244.058 265.297 0.056 0.059 0.132 7.714 179.255 117.449 1975.944 1582.588 1071.460 1.246 0.864 1.396 5.123 5.602 5.637 472 488 236 252 257 273 3.810132e+07 1.398224e+05 7.651112e+09 0.00000 1 94.H;94.C;94.N 0 0 0 333 305.529 245.757 279.528 0.099 0.081 0.191 8.914 179.182 116.504 1255.760 1593.606 1128.935 1.335 0.859 1.406 5.488 5.567 5.679 297 313 237 253 271 287 3.565279e+07 1.420949e+05 7.389703e+09 0.00000 1 104.H;104.C;104.N 0 0 0 334 441.035 245.757 289.000 0.128 0.215 0.244 7.986 179.182 115.875 1812.702 1593.606 1167.191 1.285 0.896 1.390 5.283 5.808 5.615 433 449 238 252 280 297 1.403007e+07 1.387774e+05 2.758927e+09 0.00000 1 105.H;104.C;105.N 0 0 0 335 345.831 248.341 244.410 0.060 0.094 0.173 8.638 179.071 118.836 1421.402 1610.360 987.103 1.235 0.851 1.402 5.074 5.516 5.664 337 353 240 256 236 252 3.576362e+07 1.412145e+05 7.211397e+09 0.00000 1 90.H;90.C;90.N 0 0 0 336 455.053 248.155 376.208 0.132 0.214 0.499 7.890 179.079 110.084 1870.317 1609.153 1519.399 1.120 0.802 1.505 4.602 5.202 6.079 449 461 241 255 368 384 9.947811e+06 1.380962e+05 1.697550e+09 0.00000 1 91.H;90.C;91.N 0 0 0 338 333.419 252.135 188.570 0.062 0.069 0.151 8.723 178.908 122.544 1370.389 1634.962 761.582 1.210 0.934 1.397 4.974 6.059 5.641 325 341 244 260 180 196 4.221819e+07 1.415668e+05 9.078011e+09 0.00000 1 107.H;106.C;107.N 0 0 0 339 298.667 251.576 212.951 0.071 0.113 0.099 8.961 178.932 120.925 1227.553 1631.340 860.050 1.239 0.880 1.370 5.092 5.704 5.532 290 306 243 259 204 220 3.515298e+07 1.408938e+05 6.938856e+09 0.00000 1 97.H;97.C;97.N 0 0 0 342 427.601 251.623 355.441 0.226 0.247 0.539 8.078 178.930 111.463 1757.488 1631.642 1435.528 1.207 0.793 1.418 4.963 5.141 5.726 420 434 244 258 347 363 1.241169e+07 1.424582e+05 2.368043e+09 0.00000 1 98.H;97.C;98.N 0 0 0 344 491.557 251.623 400.092 0.183 0.235 0.239 7.640 178.930 108.498 2020.355 1631.642 1615.860 1.215 0.877 1.405 4.995 5.684 5.673 483 499 243 259 392 408 1.605694e+07 1.422687e+05 3.200595e+09 0.00000 1 108.H;107.C;108.N 0 0 0 349 497.252 254.974 215.059 0.147 0.106 0.170 7.601 178.786 120.785 2043.761 1653.376 868.564 1.432 0.858 1.378 5.886 5.563 5.567 489 505 246 262 207 223 2.018654e+07 1.382801e+05 4.267248e+09 0.00000 1 106.H;106.C;106.N 0 0 0 355 439.721 257.954 239.726 0.056 0.066 0.146 7.995 178.658 119.147 1807.301 1672.696 968.187 1.190 0.862 1.407 4.891 5.592 5.684 433 445 249 265 231 247 3.329757e+07 1.394065e+05 6.133943e+09 0.00000 1 124.H;124.C;124.N 0 0 0 357 333.127 258.070 267.977 0.199 0.230 0.376 8.725 178.653 117.271 1369.189 1673.451 1082.286 1.262 0.870 1.441 5.189 5.640 5.818 325 341 251 265 259 275 9.757249e+06 1.386510e+05 2.163697e+09 0.00000 1 125.H;124.C;125.N 0 0 0 362 442.933 260.072 224.622 0.152 0.223 5.911 7.973 178.567 120.150 1820.504 1686.431 907.185 0.912 0.670 2.130 3.747 4.343 8.604 436 448 255 265 215 233 6.873561e+06 1.513907e+05 1.441764e+09 0.00000 1 89.H;88.C;89.N 0 0 0 367 482.504 260.700 208.162 0.150 0.116 0.174 7.702 178.540 121.243 1983.146 1690.506 840.709 1.324 0.822 1.426 5.440 5.328 5.758 474 490 252 268 200 216 2.463069e+07 1.417094e+05 5.174192e+09 0.00000 1 88.H;88.C;88.N 0 0 0 368 442.933 261.143 224.125 0.265 0.514 1.062 7.973 178.521 120.183 1820.504 1693.374 905.178 1.254 1.012 1.875 5.153 6.560 7.571 435 449 253 269 216 232 6.731845e+06 1.454939e+05 3.150453e+09 0.00000 1 89.H;88.C;89.N 0 0 0 374 311.662 262.074 298.066 0.215 0.488 1.153 8.872 178.481 115.273 1280.967 1699.411 1203.804 0.743 0.810 1.599 3.052 5.252 6.459 308 314 258 266 294 302 4.608450e+06 1.538714e+05 2.678913e+08 0.00000 1 154.H;153.C;154.N 0 0 0 376 290.343 262.539 259.424 0.163 0.221 0.339 9.018 178.461 117.839 1193.344 1702.430 1047.740 1.358 0.866 1.414 5.582 5.614 5.712 282 298 254 270 251 267 1.893410e+07 1.422430e+05 4.288153e+09 0.00000 1 153.H;153.C;153.N 0 0 0 381 343.932 265.891 189.157 0.283 0.411 6.162 8.651 178.317 122.505 1413.600 1724.164 763.954 0.925 0.678 2.029 3.802 4.398 8.196 341 345 262 268 184 194 3.689576e+06 1.439703e+05 1.839092e+08 0.00000 1 135.H;134.C;135.N 0 0 0 382 437.384 265.891 223.462 0.074 0.052 0.173 8.011 178.317 120.227 1797.698 1724.164 902.502 1.287 0.801 1.426 5.290 5.193 5.760 429 445 257 273 215 231 3.957727e+07 1.418276e+05 8.162489e+09 0.00000 1 95.H;95.C;95.N 0 0 0 383 424.097 266.077 226.700 0.124 0.232 0.515 8.102 178.309 120.012 1743.084 1725.372 915.578 1.118 0.915 1.477 4.595 5.931 5.967 418 430 260 272 218 234 1.089256e+07 1.398507e+05 1.886517e+09 0.00000 1 96.H;95.C;96.N 0 0 0 385 558.866 266.536 273.007 1.058 0.676 3.734 7.179 178.289 116.937 2297.003 1728.348 1102.599 1.606 0.881 2.208 6.599 5.716 8.916 553 563 262 270 267 279 3.347398e+06 1.394632e+05 4.888061e+08 0.00000 1 134.H;134.C;134.N 0 0 0 387 422.636 267.520 258.114 0.531 0.371 0.617 8.112 178.247 117.926 1737.083 1734.730 1042.449 1.564 0.707 1.565 6.427 4.587 6.319 412 432 261 273 250 266 8.022328e+06 1.430531e+05 2.149509e+09 0.00000 1 131.H;131.C;131.N 0 0 0 388 351.671 266.519 332.928 0.126 0.176 0.139 8.598 178.290 112.958 1445.408 1728.240 1344.602 1.329 0.883 1.356 5.462 5.723 5.478 343 359 258 274 324 340 2.536637e+07 1.416808e+05 5.263492e+09 0.00000 1 18.H;17.C;18.N 0 0 0 390 297.060 268.451 155.184 0.311 0.808 0.861 8.972 178.207 124.761 1220.951 1740.767 626.744 1.189 0.865 1.408 4.887 5.610 5.688 291 303 263 273 150 160 4.939745e+06 1.414205e+05 6.516774e+08 0.00000 1 132.H;131.C;132.N 0 0 0 395 441.327 269.313 290.009 0.396 2.451 1.784 7.984 178.170 115.808 1813.902 1746.352 1171.265 0.980 1.437 1.898 4.026 9.317 7.664 438 444 260 278 284 296 -3.636457e+06 1.396468e+05 -6.267574e+08 0.00000 1 105.H;105.C;105.N 0 0 0 400 357.658 270.011 244.214 0.248 0.183 0.401 8.557 178.140 118.849 1470.015 1750.880 986.312 1.285 0.827 1.406 5.282 5.364 5.680 349 365 262 278 237 251 1.107814e+07 1.411126e+05 2.510700e+09 0.00000 1 93.H;;93.N 0 0 0 401 430.667 270.639 180.709 0.057 0.089 0.131 8.057 178.113 123.066 1770.091 1754.955 729.834 1.209 0.866 1.403 4.969 5.616 5.668 422 438 262 278 172 188 3.890126e+07 1.410767e+05 7.990572e+09 0.00000 1 92.H;92.C;92.N 0 0 0 406 593.770 273.712 240.012 0.077 0.096 0.222 6.940 177.981 119.128 2440.462 1774.878 969.343 1.138 0.702 1.593 4.677 4.550 6.435 587 599 267 279 230 250 2.057929e+07 1.395350e+05 3.432388e+09 0.00000 1 140.H;140.C;140.N 0 0 0 410 359.264 275.062 183.149 0.044 0.054 0.104 8.546 177.923 122.904 1476.616 1783.632 739.687 1.207 0.907 1.523 4.962 5.882 6.151 351 367 267 283 175 191 4.457282e+07 1.389061e+05 9.868028e+09 0.00000 1 53.H;53.C;53.N 0 0 0 411 352.693 274.945 197.470 0.050 0.055 0.278 8.591 177.928 121.953 1449.610 1782.878 797.527 1.125 0.805 1.701 4.624 5.221 6.871 346 358 266 282 187 207 3.508939e+07 1.397139e+05 7.601130e+09 0.00000 1 85.H;85.C;85.N 0 0 0 413 484.840 275.085 290.370 0.156 0.128 0.450 7.686 177.922 115.784 1992.748 1783.783 1172.725 1.343 0.772 1.474 5.520 5.003 5.952 476 492 267 283 282 298 1.397122e+07 1.388776e+05 2.950152e+09 0.00000 1 54.H;53.C;54.N 0 0 0 428 405.552 278.251 198.313 0.092 0.063 0.098 8.229 177.786 121.897 1666.865 1804.310 800.932 1.541 0.907 1.384 6.333 5.881 5.588 395 415 270 286 190 206 5.199254e+07 1.405242e+05 1.305488e+10 0.00000 1 28.H;28.C;28.N 0 0 0 430 422.928 278.483 225.134 0.060 0.311 0.140 8.110 177.776 120.116 1738.283 1805.820 909.253 1.192 1.227 1.394 4.900 7.957 5.630 416 428 266 290 217 233 2.718117e+07 1.391927e+05 6.885167e+09 0.00000 1 86.H;86.C;86.N 0 0 0 444 357.950 278.134 244.018 0.109 0.138 0.203 8.555 177.791 118.862 1471.215 1803.556 985.521 1.342 0.874 1.427 5.515 5.666 5.762 349 365 270 286 236 252 1.764256e+07 1.376517e+05 3.998093e+09 0.00000 1 93.H;93.C;93.N 0 0 0 445 480.168 277.808 264.529 0.122 0.254 1.440 7.718 177.805 117.500 1973.543 1801.443 1068.358 0.878 0.744 1.724 3.610 4.826 6.962 474 486 272 282 257 271 7.903638e+06 1.435904e+05 1.089914e+09 0.00000 1 94.H;93.C;94.N 0 0 0 446 480.898 278.018 265.011 0.113 0.179 3.128 7.713 177.796 117.468 1976.544 1802.801 1070.304 0.879 0.675 1.969 3.612 4.379 7.952 474 486 273 283 256 274 7.939384e+06 1.453373e+05 1.268209e+09 0.00000 1 94.H;93.C;94.N 0 0 0 449 549.673 278.158 410.197 0.184 0.154 0.250 7.242 177.790 107.827 2259.216 1803.707 1656.670 1.371 0.908 1.448 5.637 5.887 5.846 541 557 270 286 402 418 1.822193e+07 1.399956e+05 4.152421e+09 0.00000 1 29.H;28.C;29.N 0 0 0 458 494.186 279.065 238.296 0.154 0.171 0.514 7.622 177.751 119.242 2031.158 1809.593 962.410 1.106 0.759 1.429 4.547 4.922 5.773 488 500 273 285 231 245 9.964969e+06 1.386851e+05 1.462319e+09 0.00000 1 87.H;86.C;87.N 0 0 0 461 318.379 279.996 188.404 0.582 0.106 0.603 8.826 177.711 122.555 1308.574 1815.630 760.913 2.284 0.785 1.843 9.386 5.093 7.442 306 330 271 287 178 198 1.693439e+07 1.389920e+05 6.184685e+09 0.00000 1 82.H;82.C;82.N 0 0 0 470 370.654 279.927 253.551 0.108 0.109 0.486 8.468 177.714 118.229 1523.428 1815.178 1024.020 0.984 0.731 1.501 4.046 4.738 6.062 364 376 273 285 245 261 1.537910e+07 1.419422e+05 2.304690e+09 0.00000 1 83.H;82.C;83.N 0 0 0 471 610.416 280.462 299.978 0.152 0.182 0.152 6.826 177.691 115.146 2508.880 1818.649 1211.528 1.437 0.876 1.395 5.905 5.680 5.634 602 618 272 288 291 307 2.340649e+07 1.406424e+05 5.199236e+09 0.00000 1 109.H;109.C;109.N 0 0 0 472 132.497 279.554 340.201 0.278 0.545 0.528 10.099 177.730 112.475 544.579 1812.763 1373.979 1.067 0.906 1.393 4.386 5.877 5.625 126 138 272 286 334 346 8.448500e+06 1.435603e+05 1.331309e+09 0.00000 1 128.H;127.C;128.N 0 0 0 493 429.499 280.788 337.581 0.261 0.211 0.884 8.065 177.677 112.649 1765.290 1820.762 1363.396 1.056 0.722 1.427 4.339 4.685 5.762 423 435 275 285 330 344 1.014602e+07 1.503014e+05 1.388693e+09 0.00000 1 110.H;109.C;110.N 0 0 0 511 344.078 283.069 188.901 0.186 0.164 0.376 8.650 177.579 122.522 1414.201 1835.554 762.920 1.398 0.813 1.551 5.748 5.269 6.263 336 352 275 291 180 196 1.181087e+07 1.375117e+05 3.053353e+09 0.00000 1 135.H;135.C;135.N 0 0 0 519 253.547 283.441 246.172 0.769 0.569 1.111 9.270 177.563 118.719 1042.106 1837.969 994.218 1.470 0.798 1.769 6.040 5.172 7.145 247 259 278 288 237 255 6.050250e+06 1.418145e+05 1.186596e+09 0.00000 1 136.H;135.C;136.N 0 0 0 540 321.737 285.815 204.578 0.041 0.054 0.121 8.803 177.461 121.481 1322.377 1853.364 826.234 1.249 0.907 1.444 5.134 5.882 5.833 313 329 277 293 196 212 5.362927e+07 1.403578e+05 1.185654e+10 0.00000 1 34.H;34.C;34.N 0 0 0 541 402.632 285.839 271.441 0.078 0.089 0.268 8.249 177.460 117.041 1654.862 1853.515 1096.274 1.134 0.815 1.430 4.661 5.284 5.774 396 408 277 293 263 279 2.518455e+07 1.411372e+05 4.097451e+09 0.00000 1 35.H;34.C;35.N 0 0 0 543 443.079 287.026 224.471 0.072 0.069 0.234 7.972 177.409 120.160 1821.104 1861.212 906.577 1.395 0.838 1.452 5.735 5.435 5.865 435 451 279 295 216 232 3.016373e+07 1.397079e+05 6.481646e+09 0.00000 1 89.H;89.C;89.N 0 0 0 545 345.685 287.165 244.365 0.153 0.175 0.818 8.639 177.403 118.839 1420.802 1862.118 986.920 1.079 0.766 1.792 4.435 4.967 7.239 339 351 280 294 234 254 1.148872e+07 1.412940e+05 2.442211e+09 0.00000 1 90.H;89.C;90.N 0 0 0 547 439.429 287.352 296.003 0.931 0.294 24.368 7.997 177.395 115.410 1806.100 1863.326 1195.472 1.015 0.390 2.269 4.170 2.530 9.163 438 440 286 288 293 299 3.518072e+06 1.816667e+05 2.196816e+07 0.00000 1 119.H;;119.N 0 0 0 552 485.570 290.215 163.210 0.080 0.056 0.089 7.681 177.272 124.228 1995.749 1881.890 659.161 1.387 0.861 1.390 5.700 5.581 5.614 477 493 282 298 155 171 4.919734e+07 1.408353e+05 1.037728e+10 0.00000 1 118.H;118.C;118.N 0 0 0 553 437.384 290.145 300.129 0.139 0.174 0.360 8.011 177.275 115.136 1797.698 1881.438 1212.137 0.983 0.806 1.505 4.040 5.226 6.078 431 443 283 297 292 308 1.281793e+07 1.424071e+05 2.033417e+09 0.00000 1 119.H;;119.N 0 0 0 562 436.654 292.496 275.341 0.021 0.038 0.049 8.016 177.174 116.782 1794.698 1896.682 1112.027 1.205 0.866 1.397 4.952 5.615 5.644 428 444 284 300 267 283 1.142658e+08 1.422925e+05 2.212175e+10 0.00000 1 15.H;15.C;15.N 0 0 0 564 259.095 292.775 214.803 0.049 0.117 0.118 9.232 177.162 120.802 1064.911 1898.493 867.530 1.221 1.063 1.397 5.019 6.890 5.642 251 267 282 302 206 222 3.552546e+07 1.387893e+05 9.213363e+09 0.00000 1 16.H;15.C;16.N 0 0 0 565 380.437 293.078 222.860 0.006 0.006 0.013 8.401 177.149 120.267 1563.639 1900.455 900.069 0.991 0.794 1.399 4.073 5.151 5.649 374 386 285 301 214 230 3.241531e+08 1.421577e+05 4.364721e+10 0.00000 1 3.H;2.C;3.N 0 0 0 574 342.618 296.220 350.336 0.048 0.052 0.100 8.660 177.014 111.802 1408.199 1920.831 1414.910 1.282 0.869 1.390 5.271 5.633 5.615 334 350 288 304 342 358 5.305327e+07 1.402484e+05 1.070294e+10 0.00000 1 10.H;9.C;10.N 0 0 0 578 265.666 297.616 114.072 0.270 0.318 0.300 9.187 176.954 127.491 1091.918 1929.887 460.705 1.388 0.916 1.433 5.705 5.939 5.787 257 273 289 305 106 122 1.292779e+07 1.406692e+05 2.996816e+09 0.00000 1 150.H;149.C;150.N 0 0 0 579 321.445 298.105 195.106 0.205 0.075 0.157 8.805 176.933 122.110 1321.177 1933.057 787.978 1.526 0.761 1.400 6.274 4.937 5.655 313 329 290 306 187 203 2.437717e+07 1.414721e+05 5.554659e+09 0.00000 1 142.H;142.C;142.N 0 0 0 581 376.787 297.872 271.983 0.097 0.238 0.238 8.426 176.943 117.005 1548.635 1931.548 1098.464 1.085 1.103 1.478 4.461 7.154 5.970 370 382 289 305 263 279 1.651286e+07 1.400027e+05 3.159999e+09 0.00000 1 143.H;142.C;143.N 0 0 0 584 330.061 299.991 114.795 0.135 0.182 0.351 8.746 176.852 127.443 1356.586 1945.283 463.625 1.249 0.879 1.411 5.134 5.699 5.699 322 338 291 307 106 122 1.219202e+07 1.381664e+05 2.690355e+09 0.00000 1 114.H;113.C;114.N 0 0 0 585 428.477 300.014 174.911 0.154 0.082 0.201 8.072 176.851 123.451 1761.089 1945.434 706.418 1.280 0.780 1.525 5.259 5.057 6.160 420 436 292 308 166 182 2.195266e+07 1.402492e+05 5.111802e+09 0.00000 1 113.H;113.C;113.N 0 0 0 591 168.710 300.922 158.542 0.169 0.113 0.305 9.851 176.812 124.538 693.417 1951.320 640.307 1.530 0.893 1.409 6.289 5.788 5.690 160 176 292 308 150 166 2.158603e+07 1.401002e+05 5.100918e+09 0.00000 1 157.H;157.C;157.N 0 0 0 592 372.844 300.991 292.027 0.091 0.161 0.399 8.453 176.809 115.674 1532.431 1951.773 1179.415 0.951 0.776 1.559 3.908 5.035 6.295 366 378 294 306 284 300 1.080551e+07 1.388090e+05 1.917411e+09 0.00000 1 158.H;157.C;158.N 0 0 0 600 455.053 302.598 375.982 0.166 0.327 0.319 7.890 176.740 110.099 1870.317 1962.187 1518.487 1.306 0.871 1.417 5.369 5.645 5.723 447 463 295 309 367 383 1.124681e+07 1.390807e+05 2.217191e+09 0.00000 1 91.H;91.C;91.N 0 0 0 601 410.809 303.901 197.862 0.027 0.042 0.144 8.193 176.684 121.927 1688.470 1970.640 799.108 0.929 0.748 1.744 3.818 4.850 7.045 404 416 297 309 188 206 4.222090e+07 1.420686e+05 7.399337e+09 0.00000 1 100.H;100.C;100.N 0 0 0 602 408.035 304.110 214.367 0.007 0.013 0.044 8.212 176.675 120.831 1677.068 1971.998 865.767 1.062 0.845 1.610 4.366 5.480 6.502 402 414 296 312 204 224 1.668736e+08 1.392821e+05 3.252397e+10 0.00000 1 46.H;46.C;46.N 0 0 0 603 369.340 303.529 238.100 0.047 0.077 0.068 8.477 176.700 119.255 1518.027 1968.225 961.619 1.205 0.871 1.386 4.952 5.649 5.597 361 377 295 311 230 246 5.507204e+07 1.413166e+05 1.050482e+10 0.00000 1 47.H;46.C;47.N 0 0 0 604 539.159 303.668 312.929 0.127 0.174 0.228 7.314 176.694 114.286 2216.005 1969.130 1263.834 1.290 0.798 1.408 5.304 5.173 5.685 531 547 296 310 304 320 1.602418e+07 1.398048e+05 2.965852e+09 0.00000 1 101.H;100.C;101.N 0 0 0 605 423.805 306.112 187.862 0.090 0.099 0.206 8.104 176.589 122.591 1741.884 1984.978 758.723 1.215 0.780 1.410 4.993 5.060 5.695 415 431 298 314 179 195 1.896360e+07 1.391372e+05 4.079261e+09 0.00000 1 68.H;68.C;68.N 0 0 0 606 290.636 305.856 192.184 0.180 0.126 0.253 9.016 176.600 122.304 1194.545 1983.318 776.179 1.351 0.807 1.420 5.553 5.232 5.736 282 298 297 313 184 200 1.680836e+07 1.388724e+05 3.653912e+09 0.00000 1 103.H;103.C;103.N 0 0 0 607 305.675 305.810 279.543 0.153 0.181 0.553 8.913 176.602 116.503 1256.360 1983.016 1128.996 1.110 0.804 1.445 4.562 5.212 5.835 299 311 297 313 271 287 1.284583e+07 1.417542e+05 2.176990e+09 0.00000 1 104.H;103.C;104.N 0 0 0 609 485.424 306.671 163.542 0.231 0.228 0.543 7.682 176.565 124.206 1995.149 1988.601 660.499 1.389 0.848 1.428 5.710 5.498 5.766 477 493 298 314 155 171 1.462611e+07 1.438735e+05 2.918156e+09 0.00000 1 118.H;117.C;118.N 0 0 0 610 408.765 306.927 182.998 0.356 0.084 34.423 8.207 176.554 122.914 1680.068 1990.261 739.079 0.710 0.227 2.348 2.920 1.470 9.483 407 409 305 307 180 184 -3.413157e+06 2.043075e+05 -8.985736e+06 0.00000 1 156.H;;156.N 0 0 0 612 578.438 306.904 315.188 0.069 0.055 0.095 7.045 176.555 114.136 2377.446 1990.110 1272.957 1.275 0.862 1.376 5.239 5.589 5.559 570 586 298 314 307 323 4.238461e+07 1.398422e+05 8.428011e+09 0.00000 1 117.H;117.C;117.N 0 0 0 613 409.495 307.253 317.266 0.220 0.126 0.203 8.202 176.540 113.998 1683.069 1992.374 1281.350 1.607 0.868 1.402 6.603 5.628 5.662 399 419 299 315 309 325 2.335913e+07 1.400180e+05 6.297071e+09 0.00000 1 64.H;64.C;64.N 0 0 0 614 226.241 307.230 320.639 0.281 0.232 0.679 9.457 176.541 113.774 929.877 1992.223 1294.973 1.493 0.809 1.580 6.138 5.245 6.382 218 234 300 314 311 329 1.032480e+07 1.388887e+05 2.322579e+09 0.00000 1 65.H;64.C;65.N 0 0 0 622 385.840 308.929 214.743 0.001 0.003 0.006 8.364 176.468 120.806 1585.844 2003.241 867.287 0.959 0.870 1.425 3.940 5.644 5.755 379 391 300 316 206 222 7.913297e+08 1.396941e+05 1.158475e+11 0.00000 1 4.H;4.C;4.N 0 0 0 626 589.244 309.092 260.448 0.076 0.129 0.287 6.971 176.461 117.771 2421.857 2004.298 1051.876 1.114 0.985 1.430 4.577 6.386 5.776 583 595 299 319 252 268 2.377378e+07 1.411498e+05 5.228454e+09 0.00000 1 74.H;74.C;74.N 0 0 0 627 383.357 308.556 376.976 0.023 0.038 0.033 8.381 176.484 110.033 1575.642 2000.826 1522.501 1.153 0.887 1.401 4.740 5.751 5.659 377 389 300 316 368 384 1.116476e+08 1.418363e+05 1.957824e+10 0.00000 1 50.H;49.C;50.N 0 0 0 636 380.291 309.697 222.679 0.003 0.007 0.015 8.402 176.435 120.279 1563.038 2008.222 899.339 0.912 0.839 1.571 3.749 5.443 6.346 374 386 301 317 212 232 4.346499e+08 1.418528e+05 7.192507e+10 0.00000 1 3.H;3.C;3.N 0 0 0 638 416.942 310.139 233.597 0.004 0.009 0.024 8.151 176.416 119.554 1713.677 2011.090 943.434 1.003 0.861 1.466 4.121 5.586 5.919 410 422 302 318 225 241 2.696528e+08 1.400579e+05 4.171618e+10 0.00000 1 49.H;49.C;49.N 0 0 0 645 187.400 311.443 221.143 0.088 0.108 0.114 9.723 176.360 120.381 770.236 2019.542 893.136 1.305 0.841 1.387 5.364 5.455 5.600 179 195 303 319 213 229 3.458770e+07 1.414091e+05 7.037313e+09 0.00000 1 12.H;11.C;12.N 0 0 0 650 300.711 311.000 321.769 0.142 0.086 0.191 8.947 176.379 113.699 1235.955 2016.674 1299.535 1.410 0.821 1.393 5.794 5.325 5.626 292 308 303 319 313 329 2.286304e+07 1.387365e+05 4.823296e+09 0.00000 1 81.H;81.C;81.N 0 0 0 652 368.317 311.629 152.323 0.034 0.051 0.074 8.484 176.352 124.951 1513.826 2020.750 615.188 1.255 0.869 1.391 5.159 5.635 5.619 360 376 303 319 144 160 7.114407e+07 1.408565e+05 1.417518e+10 0.00000 1 7.H;6.C;7.N 0 0 0 653 417.088 312.513 182.516 0.040 0.221 0.366 8.150 176.314 122.946 1714.277 2026.485 737.132 0.920 0.939 1.571 3.781 6.087 6.343 411 423 304 320 173 191 2.376628e+07 1.425571e+05 5.962151e+09 0.00000 1 146.H;146.C;146.N 0 0 0 654 317.649 311.419 189.157 0.187 0.271 0.515 8.831 176.361 122.505 1305.573 2019.391 763.954 1.081 0.640 1.519 4.444 4.147 6.133 311 323 305 317 181 197 1.022078e+07 1.489551e+05 1.703554e+09 0.00000 1 82.H;81.C;82.N 0 0 0 655 534.195 311.536 264.318 0.016 0.032 0.041 7.348 176.356 117.514 2195.600 2020.146 1067.507 1.183 0.866 1.390 4.862 5.615 5.613 528 540 303 319 256 272 1.288312e+08 1.415455e+05 2.194417e+10 0.00000 1 11.H;11.C;11.N 0 0 0 657 281.290 313.561 145.651 0.165 0.787 1.372 9.080 176.269 125.394 1156.135 2033.277 588.245 0.822 0.851 1.666 3.380 5.520 6.728 277 285 308 318 139 151 6.168281e+06 1.471610e+05 6.748675e+08 0.00000 1 63.H;62.C;63.N 0 0 0 659 198.206 312.932 173.827 0.282 0.245 0.519 9.649 176.296 123.523 814.648 2029.202 702.039 1.367 0.825 1.442 5.617 5.350 5.823 191 205 306 318 166 180 8.248224e+06 1.390735e+05 1.501570e+09 0.00000 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2037.051 418.496 1.024 0.861 1.456 4.208 5.585 5.880 223 235 306 322 95 111 1.578453e+07 1.393210e+05 2.997327e+09 0.00000 1 62.H;62.C;62.N 0 0 0 673 359.556 314.841 183.601 0.125 0.045 0.426 8.544 176.214 122.874 1477.817 2041.579 741.511 1.326 0.608 1.965 5.452 3.943 7.935 351 367 308 320 171 195 2.935638e+07 1.477504e+05 7.810809e+09 0.00000 1 53.H;52.C;53.N 0 0 0 676 394.309 315.143 196.928 0.004 0.008 0.010 8.306 176.201 121.989 1620.653 2043.541 795.337 1.004 0.950 1.405 4.128 6.162 5.676 388 400 307 323 188 204 3.867408e+08 1.399585e+05 6.422620e+10 0.00000 1 5.H;5.C;5.N 0 0 0 679 288.591 315.423 212.168 0.765 0.438 0.494 9.030 176.189 120.977 1186.142 2045.352 856.887 1.656 0.824 1.372 6.805 5.341 5.539 279 297 309 321 206 218 8.222658e+06 1.441024e+05 1.578490e+09 0.00000 1 162.H;161.C;162.N 0 0 0 681 432.858 315.586 116.150 0.143 0.229 0.218 8.042 176.182 127.353 1779.094 2046.408 469.099 1.415 0.905 1.387 5.817 5.871 5.600 424 440 308 322 108 124 1.773837e+07 1.397386e+05 3.983455e+09 0.00000 1 161.H;161.C;161.N 0 0 0 701 410.809 319.147 302.448 0.112 0.124 0.417 8.193 176.029 114.982 1688.470 2069.501 1221.503 1.202 0.785 1.450 4.939 5.091 5.858 402 418 311 327 294 310 1.681283e+07 1.420593e+05 3.653972e+09 0.00000 1 139.H;139.C;139.N 0 0 0 702 377.809 319.799 164.039 0.028 0.039 0.071 8.419 176.001 124.173 1552.836 2073.728 662.506 1.072 0.757 1.429 4.405 4.907 5.771 371 383 313 325 156 172 5.209882e+07 1.394957e+05 7.707765e+09 0.00000 1 22.H;21.C;22.N 0 0 0 707 503.385 319.682 235.480 0.021 0.025 0.054 7.559 176.006 119.429 2068.967 2072.973 951.036 1.182 0.856 1.411 4.860 5.552 5.698 497 509 311 327 227 243 1.314607e+08 1.431655e+05 2.249676e+10 0.00000 1 21.H;21.C;21.N 0 0 0 709 593.186 319.729 239.214 0.277 0.425 0.983 6.944 176.004 119.181 2438.062 2073.275 966.120 1.054 0.763 1.537 4.334 4.945 6.206 588 598 314 324 234 244 5.431686e+06 1.402688e+05 6.012768e+08 0.00000 1 140.H;139.C;140.N 0 0 0 710 478.269 320.218 252.813 0.268 0.121 0.198 7.731 175.983 118.278 1965.741 2076.444 1021.040 1.433 0.812 1.375 5.890 5.264 5.555 470 486 312 328 244 260 2.167482e+07 1.462825e+05 4.747980e+09 0.00000 1 129.H;129.C;129.N 0 0 0 711 299.105 320.194 258.912 0.322 0.459 1.384 8.958 175.984 117.873 1229.353 2076.293 1045.672 1.025 0.724 1.707 4.212 4.695 6.894 295 303 317 323 253 263 3.978818e+06 1.406696e+05 3.135853e+08 0.00000 1 130.H;129.C;130.N 0 0 0 712 288.591 321.358 110.247 0.168 0.142 0.189 9.030 175.934 127.745 1186.142 2083.840 445.257 1.502 0.869 1.390 6.174 5.636 5.613 280 296 313 329 102 118 2.458265e+07 1.404229e+05 5.269425e+09 0.00000 1 151.H;151.C;151.N 0 0 0 717 295.746 321.521 332.853 0.280 0.422 0.522 8.981 175.927 112.963 1215.550 2084.897 1344.298 1.310 0.790 1.445 5.386 5.122 5.836 288 302 313 329 325 339 8.239292e+06 1.429009e+05 1.982714e+09 0.00000 1 152.H;151.C;152.N 0 0 0 718 468.778 321.894 356.812 0.142 0.222 0.378 7.796 175.911 111.372 1926.731 2087.312 1441.063 1.169 0.913 1.437 4.805 5.923 5.805 462 474 313 329 348 364 1.170471e+07 1.402542e+05 2.284041e+09 0.00000 1 111.H;111.C;111.N 0 0 0 719 379.561 322.755 145.983 0.041 0.047 0.063 8.407 175.874 125.372 1560.038 2092.896 589.583 1.143 0.822 1.390 4.697 5.328 5.614 373 385 314 330 137 153 5.670778e+07 1.412983e+05 9.512295e+09 0.00000 1 36.H;35.C;36.N 0 0 0 720 420.008 323.127 212.665 0.063 0.141 0.295 8.130 175.858 120.944 1726.280 2095.311 858.894 1.129 0.983 1.558 4.642 6.372 6.291 414 426 313 333 204 220 2.203587e+07 1.393047e+05 5.245788e+09 0.00000 1 56.H;56.C;56.N 0 0 0 723 555.805 323.057 260.282 0.195 0.309 0.684 7.200 175.861 117.782 2284.422 2094.858 1051.207 1.033 0.894 1.462 4.244 5.795 5.904 549 561 315 331 253 267 7.716531e+06 1.395183e+05 1.414697e+09 0.00000 1 57.H;;57.N 0 0 0 724 557.558 322.685 261.201 0.289 0.428 2.007 7.188 175.877 117.721 2291.624 2092.443 1054.917 0.965 0.770 1.552 3.968 4.991 6.267 551 563 317 327 255 267 6.952366e+06 1.549807e+05 9.923489e+08 0.00000 1 57.H;56.C;57.N 0 0 0 726 402.632 322.778 271.140 0.018 0.019 0.028 8.249 175.873 117.061 1654.862 2093.047 1095.058 1.183 0.849 1.382 4.862 5.508 5.581 396 408 314 330 263 279 1.380605e+08 1.404710e+05 2.366791e+10 0.00000 1 35.H;35.C;35.N 0 0 0 727 458.703 323.011 337.958 0.081 0.082 0.113 7.865 175.863 112.624 1885.321 2094.556 1364.916 1.291 0.942 1.400 5.305 6.108 5.654 450 466 315 331 329 345 3.128292e+07 1.385765e+05 7.169275e+09 0.00000 1 19.H;19.C;19.N 0 0 0 734 369.340 324.780 238.145 0.018 0.019 0.028 8.477 175.787 119.252 1518.027 2106.027 961.801 1.190 0.829 1.385 4.892 5.378 5.594 363 375 316 332 230 246 1.370659e+08 1.404923e+05 2.293570e+10 0.00000 1 47.H;47.C;47.N 0 0 0 736 352.109 324.361 332.822 0.306 0.866 1.403 8.595 175.805 112.965 1447.209 2103.311 1344.177 1.052 0.730 1.652 4.323 4.733 6.673 348 356 321 327 326 338 -4.439644e+06 1.484056e+05 -3.485446e+08 0.00000 1 18.H;18.C;18.N 0 0 0 737 396.061 324.687 390.078 0.028 0.053 0.063 8.294 175.791 109.163 1627.855 2105.424 1575.414 1.203 0.846 1.391 4.946 5.483 5.617 388 404 316 332 382 398 5.614993e+07 1.389921e+05 1.049533e+10 0.00000 1 48.H;;48.N 0 0 0 739 453.154 325.664 254.786 0.126 0.440 0.442 7.903 175.749 118.147 1862.515 2111.763 1029.007 1.018 1.023 1.437 4.184 6.633 5.804 447 459 316 334 247 261 1.044618e+07 1.399388e+05 1.980886e+09 0.00000 1 30.H;29.C;30.N 0 0 0 740 549.381 325.618 410.091 0.103 0.121 0.100 7.244 175.751 107.834 2258.016 2111.461 1656.244 1.378 0.940 1.372 5.665 6.096 5.543 541 557 317 333 402 418 3.609122e+07 1.412510e+05 8.727556e+09 0.00000 1 29.H;29.C;29.N 0 0 0 745 344.954 328.737 133.559 0.048 0.075 0.181 8.644 175.617 126.197 1417.801 2131.686 539.406 1.198 0.808 1.388 4.926 5.241 5.607 336 352 320 336 125 141 3.428274e+07 1.408313e+05 6.443839e+09 0.00000 1 14.H;13.C;14.N 0 0 0 746 324.804 328.807 163.933 0.019 0.030 0.040 8.782 175.614 124.180 1334.980 2132.139 662.080 1.187 0.867 1.390 4.878 5.625 5.615 318 330 320 336 155 171 8.774342e+07 1.388303e+05 1.508589e+10 0.00000 1 13.H;13.C;13.N 0 0 0 754 291.220 329.412 259.559 1.255 0.371 0.852 9.012 175.588 117.830 1196.945 2136.063 1048.287 2.915 0.789 1.507 11.982 5.116 6.088 276 306 322 336 251 267 8.651883e+06 1.409212e+05 4.519008e+09 0.00000 1 153.H;152.C;153.N 0 0 0 755 295.162 329.388 332.687 0.127 0.233 0.288 8.985 175.589 112.974 1213.149 2135.912 1343.629 1.343 0.928 1.413 5.518 6.019 5.705 287 303 321 337 324 340 1.807575e+07 1.393599e+05 4.224453e+09 0.00000 1 152.H;152.C;152.N 0 0 0 756 426.871 328.993 354.854 0.378 0.192 0.588 8.083 175.606 111.502 1754.487 2133.346 1433.156 1.648 0.719 1.517 6.773 4.664 6.127 419 433 322 334 346 362 7.741780e+06 1.379009e+05 1.358435e+09 0.00000 1 98.H;98.C;98.N 0 0 0 757 470.531 330.203 133.137 0.263 0.160 0.210 7.784 175.554 126.225 1933.933 2141.195 537.704 1.535 0.893 1.364 6.311 5.789 5.509 462 478 322 338 125 141 1.758267e+07 1.393523e+05 3.886372e+09 0.00000 1 78.H;78.C;78.N 0 0 0 760 290.343 330.459 192.169 0.167 0.212 0.261 9.018 175.543 122.305 1193.344 2142.855 776.118 1.244 0.770 1.372 5.114 4.995 5.543 282 298 322 338 184 200 1.549079e+07 1.428530e+05 2.932019e+09 0.00000 1 103.H;102.C;103.N 0 0 0 763 576.686 329.831 208.870 0.024 0.021 0.033 7.057 175.570 121.196 2370.244 2138.780 843.567 1.312 0.853 1.395 5.394 5.534 5.635 568 584 321 337 200 216 1.166313e+08 1.393529e+05 2.377167e+10 0.00000 1 31.H;31.C;31.N 0 0 0 768 300.711 329.854 259.062 0.330 0.150 0.244 8.947 175.569 117.863 1235.955 2138.931 1046.280 1.741 0.827 1.415 7.156 5.361 5.715 290 310 321 337 251 267 1.482459e+07 1.386822e+05 4.026817e+09 0.00000 1 130.H;130.C;130.N 0 0 0 769 292.680 329.551 259.665 0.835 0.400 0.615 9.002 175.582 117.823 1202.947 2136.969 1048.713 2.056 0.795 1.390 8.452 5.153 5.612 280 304 322 336 252 266 8.668663e+06 1.417039e+05 3.686571e+09 0.00000 1 153.H;;153.N 0 0 0 770 421.322 330.180 281.169 0.598 0.258 0.322 8.121 175.555 116.395 1731.681 2141.044 1135.564 2.170 0.921 1.333 8.920 5.971 5.382 413 429 323 337 274 288 1.105241e+07 1.367389e+05 2.631200e+09 0.00000 1 79.H;78.C;79.N 0 0 0 771 402.048 329.738 337.702 0.038 0.064 0.117 8.253 175.574 112.641 1652.461 2138.176 1363.882 1.261 0.857 1.429 5.184 5.554 5.772 394 410 321 337 329 345 4.414218e+07 1.398311e+05 8.926692e+09 0.00000 1 32.H;31.C;32.N 0 0 0 777 391.680 331.413 247.949 0.014 0.019 0.019 8.324 175.502 118.601 1609.850 2149.044 1001.395 1.278 0.831 1.377 5.252 5.391 5.563 383 399 323 339 239 255 1.880510e+08 1.411916e+05 3.723444e+10 0.00000 1 40.H;40.C;40.N 0 0 0 779 398.981 330.715 248.596 0.042 0.059 0.115 8.274 175.532 118.558 1639.858 2144.516 1004.010 1.421 0.861 1.409 5.839 5.583 5.692 390 406 322 338 240 256 5.274294e+07 1.402216e+05 1.436974e+10 0.00000 1 102.H;102.C;102.N 0 0 0 782 390.804 331.413 279.859 0.038 0.064 0.076 8.330 175.502 116.482 1606.249 2149.044 1130.273 1.213 0.828 1.436 4.984 5.369 5.798 382 398 323 339 271 287 5.481348e+07 1.398208e+05 1.100234e+10 0.00000 1 41.H;40.C;41.N 0 0 0 789 326.848 334.020 94.585 0.200 0.301 0.780 8.768 175.390 128.785 1343.382 2165.948 382.004 1.199 0.936 1.471 4.930 6.072 5.940 319 333 326 342 87 101 8.571148e+06 1.391884e+05 1.853310e+09 0.00000 1 160.H;160.C;160.N 0 0 0 790 432.712 333.974 116.030 0.508 0.971 2.483 8.043 175.392 127.361 1778.493 2165.646 468.612 1.037 0.958 1.960 4.263 6.212 7.917 431 433 331 335 113 119 2.763215e+06 1.390132e+05 5.893645e+07 0.00000 1 161.H;160.C;161.N 0 0 0 792 289.029 333.881 210.481 0.915 0.095 1.725 9.027 175.396 121.089 1187.943 2165.043 850.075 1.293 0.424 1.712 5.314 2.748 6.914 284 294 329 337 204 216 7.353703e+06 1.634008e+05 6.371528e+08 0.00000 1 162.H;162.C;162.N 0 0 0 794 405.114 335.138 198.223 0.217 0.164 0.252 8.232 175.342 121.903 1665.064 2173.193 800.568 1.830 0.954 1.423 7.523 6.184 5.749 395 415 327 343 190 206 1.786146e+07 1.379741e+05 4.757639e+09 0.00000 1 28.H;27.C;28.N 0 0 0 795 322.906 335.347 204.066 0.207 0.788 1.361 8.795 175.333 121.515 1327.178 2174.551 824.166 0.820 0.817 1.685 3.371 5.296 6.804 319 325 332 338 200 208 3.850786e+06 1.400180e+05 2.082162e+08 0.00000 1 127.H;126.C;127.N 0 0 0 796 444.977 335.184 225.315 0.027 0.045 0.084 7.959 175.340 120.104 1828.906 2173.495 909.983 1.245 0.885 1.393 5.118 5.739 5.625 436 452 327 343 217 233 6.015943e+07 1.390725e+05 1.262807e+10 0.00000 1 27.H;27.C;27.N 0 0 0 797 360.724 335.394 318.832 0.327 0.373 0.613 8.536 175.331 113.894 1482.618 2174.853 1287.675 1.418 0.786 1.545 5.827 5.095 6.239 352 368 328 342 310 326 8.115964e+06 1.416919e+05 1.828923e+09 0.00000 1 126.H;126.C;126.N 0 0 0 802 322.760 336.558 140.983 0.157 0.286 2.906 8.796 175.281 125.704 1326.578 2182.400 569.391 0.870 0.585 1.722 3.577 3.792 6.953 316 328 331 341 135 145 7.067570e+06 1.547362e+05 8.063019e+08 0.00000 1 159.H;158.C;159.N 0 0 0 803 377.663 336.860 163.948 0.020 0.024 0.035 8.420 175.268 124.179 1552.236 2184.362 662.141 1.134 0.863 1.387 4.661 5.595 5.601 371 383 328 344 155 171 1.003425e+08 1.398114e+05 1.678046e+10 0.00000 1 22.H;22.C;22.N 0 0 0 804 351.233 336.744 194.262 0.061 0.097 0.179 8.601 175.273 122.166 1443.608 2183.607 784.572 1.166 0.832 1.444 4.791 5.396 5.830 345 357 328 344 186 202 2.789658e+07 1.394825e+05 4.809204e+09 0.00000 1 23.H;22.C;23.N 0 0 0 805 372.260 336.464 291.033 0.178 0.288 0.301 8.457 175.285 115.740 1530.030 2181.796 1175.401 1.361 0.820 1.514 5.594 5.318 6.116 364 380 329 343 283 299 1.428954e+07 1.424883e+05 3.330829e+09 0.00000 1 158.H;158.C;158.N 0 0 0 806 438.698 336.837 299.707 0.039 0.033 0.075 8.002 175.269 115.164 1803.100 2184.211 1210.434 1.350 0.821 1.416 5.548 5.323 5.718 430 446 328 344 291 307 6.819914e+07 1.395725e+05 1.400900e+10 0.00000 1 38.H;;38.N 0 0 0 809 513.460 337.605 168.827 0.471 0.700 1.267 7.490 175.236 123.855 2110.378 2189.192 681.847 0.937 0.726 1.498 3.853 4.709 6.049 510 516 334 340 164 172 4.215960e+06 1.541205e+05 2.141138e+08 0.00000 1 80.H;79.C;80.N 0 0 0 810 421.322 337.977 281.576 0.225 0.214 0.523 8.121 175.220 116.368 1731.681 2191.607 1137.206 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174.887 110.501 1548.635 2241.868 1494.037 1.210 0.965 1.417 4.973 6.257 5.721 368 384 337 353 361 377 1.773700e+07 1.407870e+05 4.245777e+09 0.00000 1 39.H;38.C;39.N 0 0 0 838 401.756 346.962 475.900 0.148 0.226 0.471 8.255 174.834 103.464 1651.261 2249.867 1922.028 0.943 0.833 1.506 3.876 5.402 6.084 395 407 339 353 468 482 9.171735e+06 1.407750e+05 1.509990e+09 0.00000 1 120.H;119.C;120.N 0 0 0 839 199.520 348.312 174.204 0.226 0.405 0.735 9.640 174.776 123.498 820.049 2258.622 703.560 0.908 0.792 1.473 3.733 5.138 5.950 194 204 343 353 168 180 6.908226e+06 1.439530e+05 8.149210e+08 0.00000 1 147.H;147.C;147.N 0 0 0 841 382.627 348.009 259.183 0.298 2.784 0.607 8.386 174.789 117.855 1572.641 2256.660 1046.767 1.049 1.136 1.323 4.312 7.366 5.344 377 387 340 356 254 264 7.833824e+06 1.627849e+05 1.158255e+09 0.00000 1 42.H;42.C;42.N 0 0 0 842 396.207 347.055 264.423 0.090 8.539 1.101 8.293 174.830 117.507 1628.455 2250.471 1067.932 0.692 2.418 1.540 2.843 15.677 6.220 393 399 332 362 258 270 7.069741e+06 1.442378e+05 1.925899e+09 0.00000 1 43.H;42.C;43.N 0 0 0 843 481.920 348.056 479.620 0.309 0.443 4.313 7.706 174.787 103.217 1980.745 2256.961 1937.050 0.869 0.624 1.960 3.573 4.046 7.915 480 482 347 349 477 481 2.658534e+06 1.415575e+05 2.666451e+07 0.00000 1 148.H;147.C;148.N 0 0 0 844 390.804 348.824 278.684 1.265 0.364 1.729 8.330 174.754 116.560 1606.249 2261.942 1125.529 1.459 0.718 1.379 5.998 4.653 5.570 386 394 343 353 273 283 5.369366e+06 1.489486e+05 5.767295e+08 0.00000 1 41.H;41.C;41.N 0 0 0 854 389.490 351.361 367.594 0.012 0.015 0.026 8.339 174.645 110.656 1600.848 2278.394 1484.610 1.190 0.880 1.405 4.890 5.707 5.676 383 395 343 359 359 375 2.439602e+08 1.431602e+05 4.261962e+10 0.00000 1 44.H;44.C;44.N 0 0 0 856 411.831 351.990 92.583 0.039 0.041 0.120 8.186 174.618 128.918 1692.672 2282.469 373.915 1.321 0.843 1.406 5.431 5.467 5.680 403 419 343 359 84 100 5.083993e+07 1.396227e+05 1.046509e+10 0.00000 1 26.H;26.C;26.N 0 0 0 857 379.415 351.524 146.118 0.028 0.040 0.038 8.408 174.638 125.363 1559.438 2279.451 590.130 1.190 0.846 1.373 4.891 5.485 5.547 373 385 343 359 138 154 1.007975e+08 1.426434e+05 1.665512e+10 0.00000 1 36.H;36.C;36.N 0 0 0 858 444.977 351.966 225.224 0.043 0.052 0.114 7.959 174.619 120.110 1828.906 2282.318 909.618 1.258 0.834 1.398 5.172 5.405 5.647 436 452 343 359 217 233 3.876127e+07 1.383494e+05 7.754000e+09 0.00000 1 27.H;26.C;27.N 0 0 0 865 321.445 352.897 205.135 0.120 0.068 0.130 8.805 174.579 121.444 1321.177 2288.356 828.484 1.330 0.803 1.400 5.465 5.206 5.653 313 329 344 360 197 213 3.009349e+07 1.406445e+05 5.793478e+09 0.00000 1 34.H;;34.N 0 0 0 866 482.212 353.014 274.965 0.063 0.205 2.583 7.704 174.574 116.807 1981.945 2289.110 1110.506 0.644 0.800 1.997 2.647 5.187 8.064 478 486 347 359 264 284 1.070977e+07 1.567692e+05 1.491182e+09 0.00000 1 69.HE;; 0 0 0 867 235.440 352.897 288.925 0.056 0.035 0.057 9.394 174.579 115.880 967.687 2288.356 1166.886 1.294 0.835 1.376 5.317 5.413 5.556 227 243 344 360 280 296 6.289146e+07 1.413239e+05 1.220561e+10 0.00000 1 33.H;33.C;33.N 0 0 0 868 484.402 353.386 290.777 0.045 0.074 0.108 7.689 174.558 115.757 1990.948 2291.525 1174.367 1.093 0.841 1.484 4.492 5.454 5.992 478 490 345 361 282 298 4.785339e+07 1.415184e+05 9.207303e+09 0.00000 1 54.H;54.C;54.N 0 0 0 870 462.499 353.084 316.905 0.298 0.156 0.361 7.839 174.571 114.022 1900.925 2289.563 1279.890 1.272 0.750 1.449 5.230 4.865 5.851 454 470 347 359 308 324 1.115133e+07 1.407145e+05 2.120498e+09 0.00000 1 55.H;54.C;55.N 0 0 0 871 512.876 353.922 167.743 0.055 0.059 0.118 7.494 174.535 123.927 2107.977 2294.997 677.468 1.347 0.858 1.387 5.538 5.562 5.600 504 520 345 361 159 175 3.793990e+07 1.386138e+05 8.150892e+09 0.00000 1 80.H;80.C;80.N 0 0 0 873 308.158 354.224 243.039 0.133 0.211 0.239 8.896 174.522 118.927 1266.563 2296.959 981.568 1.293 0.964 1.461 5.313 6.251 5.902 300 316 346 362 235 251 1.600298e+07 1.389143e+05 3.643797e+09 0.00000 1 72.H;72.C;72.N 0 0 0 874 300.711 353.572 322.567 0.252 0.389 0.599 8.947 174.550 113.646 1235.955 2292.733 1302.758 1.312 0.874 1.385 5.392 5.665 5.595 292 308 346 360 315 329 1.062433e+07 1.432459e+05 2.023529e+09 0.00000 1 81.H;80.C;81.N 0 0 0 877 470.531 355.807 133.483 0.549 0.274 0.804 7.784 174.454 126.202 1933.933 2307.222 539.102 1.575 0.849 1.487 6.472 5.506 6.006 461 479 348 362 126 140 9.692903e+06 1.418965e+05 2.406070e+09 0.00000 1 78.H;77.C;78.N 0 0 0 880 448.336 355.691 260.177 0.270 0.269 0.499 7.936 174.459 117.789 1842.710 2306.468 1050.781 1.177 0.759 1.468 4.839 4.922 5.928 442 454 349 361 252 268 9.530459e+06 1.434391e+05 1.594689e+09 0.00000 1 77.H;77.C;77.N 0 0 0 881 131.913 355.923 338.997 0.456 0.292 0.943 10.103 174.449 112.555 542.178 2307.977 1369.113 1.382 0.655 1.533 5.682 4.249 6.191 123 139 351 359 333 343 4.451451e+06 1.403108e+05 6.689776e+08 0.00000 1 128.H;128.C;128.N 0 0 0 882 408.181 357.157 214.788 0.024 0.037 0.071 8.211 174.396 120.803 1677.668 2315.977 867.470 1.101 0.833 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1.420814e+05 1.456262e+10 0.00000 1 12.H;12.C;12.N 0 0 0 935 280.998 365.350 145.079 0.126 0.209 0.250 9.082 174.044 125.432 1154.934 2369.105 585.934 1.351 0.845 1.442 5.552 5.477 5.822 272 288 357 373 137 153 1.530520e+07 1.383578e+05 3.804539e+09 0.00000 1 63.H;63.C;63.N 0 0 0 938 409.787 364.954 317.342 0.218 0.230 0.833 8.200 174.061 113.993 1684.269 2366.539 1281.654 1.034 0.741 1.453 4.249 4.805 5.869 405 413 359 369 310 324 7.299316e+06 1.440943e+05 7.805261e+08 0.00000 1 64.H;63.C;64.N 0 0 0 940 235.148 365.443 289.015 0.195 1.655 0.704 9.396 174.040 115.874 966.486 2369.709 1167.251 0.968 1.280 1.565 3.980 8.302 6.322 229 241 359 371 282 296 6.459624e+06 1.435450e+05 1.073323e+09 0.00000 1 33.H;32.C;33.N 0 0 0 942 401.610 365.583 337.656 0.184 0.147 0.394 8.256 174.034 112.644 1650.661 2370.615 1363.700 1.441 0.755 1.674 5.922 4.898 6.759 393 409 359 371 327 347 2.010238e+07 1.421302e+05 4.285918e+09 0.00000 1 32.H;32.C;32.N 0 0 0 943 439.721 367.212 123.334 0.663 0.262 3.350 7.995 173.964 126.876 1807.301 2381.180 498.110 1.265 0.533 1.717 5.198 3.456 6.934 435 443 364 370 117 129 4.270177e+06 1.522278e+05 3.522105e+08 0.00000 1 61.H;61.C;61.N 0 0 0 947 229.308 368.725 104.314 0.343 0.374 1.239 9.436 173.899 128.139 942.480 2390.991 421.294 0.999 0.678 1.503 4.106 4.395 6.072 225 233 363 373 98 110 5.178052e+06 1.472956e+05 5.251430e+08 0.00000 1 62.H;61.C;62.N 0 0 0 959 410.955 369.144 397.411 0.007 0.015 0.034 8.192 173.881 108.676 1689.071 2393.708 1605.034 1.077 0.905 1.423 4.427 5.869 5.748 404 416 361 377 389 405 1.839033e+08 1.399185e+05 3.053157e+10 0.00000 1 45.H;;45.N 0 0 0 970 292.972 370.378 212.108 0.237 0.471 0.511 9.000 173.828 120.981 1204.147 2401.707 856.644 1.300 0.868 1.426 5.343 5.626 5.759 285 299 365 375 205 219 7.676914e+06 1.397611e+05 1.151339e+09 0.00000 1 71.H;70.C;71.N 0 0 0 1034 169.294 373.148 158.030 0.305 0.393 0.773 9.847 173.709 124.572 695.817 2419.668 638.239 1.025 0.784 1.473 4.214 5.085 5.950 164 174 369 377 152 164 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376.546 198.886 0.134 0.113 0.115 8.168 173.563 121.859 1703.474 2441.705 803.244 1.510 0.818 1.374 6.208 5.307 5.551 406 422 368 384 190 206 3.254592e+07 1.417230e+05 7.769033e+09 0.00000 1 51.H;;51.N 0 0 0 1122 383.503 376.825 377.006 0.016 0.019 0.026 8.380 173.551 110.031 1576.242 2443.516 1522.623 1.111 0.880 1.450 4.565 5.708 5.858 377 389 368 384 369 385 1.461104e+08 1.412017e+05 2.611261e+10 0.00000 1 50.H;50.C;50.N 0 0 0 1145 607.350 384.646 250.855 0.417 0.616 0.759 6.847 173.215 118.408 2496.276 2494.230 1013.133 1.120 0.847 1.412 4.604 5.494 5.704 601 613 379 389 245 255 5.486512e+06 1.436510e+05 6.852307e+08 0.00000 1 75.H;75.C;75.N 0 0 0 1146 503.531 386.322 235.886 0.219 0.190 0.315 7.558 173.143 119.402 2069.568 2505.097 952.678 1.221 0.750 1.447 5.019 4.864 5.844 496 510 380 392 227 243 1.326953e+07 1.422179e+05 2.101327e+09 0.00000 1 21.H;20.C;21.N 0 0 0 1147 313.268 385.950 291.605 0.492 0.377 1.005 8.861 173.159 115.702 1287.568 2502.682 1177.712 1.375 0.865 1.423 5.651 5.610 5.746 307 319 378 392 285 297 5.899174e+06 1.379932e+05 1.046392e+09 0.00000 1 144.H;144.C;144.N 0 0 0 1148 453.738 386.206 342.009 0.040 0.054 0.072 7.899 173.148 112.355 1864.915 2504.342 1381.277 1.181 0.849 1.403 4.854 5.505 5.665 447 459 378 394 334 350 4.885132e+07 1.393219e+05 8.355403e+09 0.00000 1 20.H;20.C;20.N 0 0 0 1150 576.540 387.393 208.780 0.151 0.165 0.216 7.058 173.097 121.202 2369.644 2512.040 843.202 1.225 0.830 1.390 5.035 5.385 5.614 568 584 379 395 200 216 2.099930e+07 1.430871e+05 4.089038e+09 0.00000 1 31.H;30.C;31.N 0 0 0 1151 556.243 387.369 260.011 0.090 0.140 0.136 7.197 173.098 117.800 2286.223 2511.889 1050.112 1.367 0.876 1.403 5.620 5.680 5.665 548 564 379 395 252 268 2.592175e+07 1.395929e+05 6.066814e+09 0.00000 1 57.H;57.C;57.N 0 0 0 1152 249.312 387.044 283.262 0.244 0.137 0.312 9.299 173.112 116.256 1024.701 2509.776 1144.018 1.480 0.831 1.396 6.084 5.386 5.636 241 257 379 395 275 291 1.484174e+07 1.384735e+05 3.409410e+09 0.00000 1 58.H;58.C;58.N 0 0 0 1153 453.446 387.556 254.921 0.053 0.066 0.061 7.901 173.090 118.138 1863.715 2513.096 1029.555 1.324 0.877 1.422 5.443 5.687 5.744 445 461 379 395 246 262 6.324894e+07 1.411997e+05 1.326033e+10 0.00000 1 30.H;30.C;30.N 0 0 0 1154 333.273 388.370 267.405 0.131 0.150 0.298 8.724 173.055 117.309 1369.789 2518.379 1079.975 1.316 0.813 1.426 5.411 5.272 5.758 325 341 380 396 259 275 2.133876e+07 1.415252e+05 4.866262e+09 0.00000 1 125.H;125.C;125.N 0 0 0 1155 344.954 388.603 133.574 0.022 0.047 0.091 8.644 173.045 126.196 1417.801 2519.888 539.467 1.193 0.838 1.462 4.904 5.437 5.904 336 352 380 396 125 141 7.456629e+07 1.410728e+05 1.457634e+10 0.00000 1 14.H;14.C;14.N 0 0 0 1156 436.508 388.510 275.718 0.068 0.091 0.105 8.017 173.049 116.757 1794.097 2519.285 1113.547 1.219 0.854 1.372 5.009 5.539 5.543 428 444 380 396 267 283 4.738190e+07 1.435653e+05 8.785891e+09 0.00000 1 15.H;14.C;15.N 0 0 0 1157 360.870 388.463 319.269 0.279 0.890 0.895 8.535 173.051 113.865 1483.218 2518.983 1289.439 1.154 0.884 1.396 4.742 5.733 5.639 354 366 383 393 314 324 5.520244e+06 1.433798e+05 7.003239e+08 0.00000 1 126.H;125.C;126.N 0 0 0 1158 422.490 390.349 195.271 0.060 0.078 0.105 8.113 172.970 122.099 1736.483 2531.208 788.647 1.219 0.889 1.427 5.011 5.765 5.762 414 430 382 398 187 203 4.839488e+07 1.419985e+05 1.015901e+10 0.00000 1 145.H;145.C;145.N 0 0 0 1160 415.920 390.558 183.375 0.053 0.171 1.047 8.158 172.961 122.889 1709.476 2532.567 740.599 0.828 0.689 1.910 3.403 4.467 7.714 411 419 384 396 173 193 1.584734e+07 1.494032e+05 2.312146e+09 0.00000 1 146.H;145.C;146.N 0 0 0 1165 534.195 392.676 264.604 0.152 0.330 0.825 7.348 172.870 117.495 2195.600 2546.302 1068.662 1.009 0.780 1.472 4.147 5.058 5.945 529 539 387 397 257 271 7.915116e+06 1.390283e+05 9.501566e+08 0.00000 1 11.H;10.C;11.N 0 0 0 1166 342.180 392.839 350.502 0.130 0.147 0.419 8.663 172.863 111.791 1406.399 2547.358 1415.579 1.325 0.901 1.489 5.446 5.841 6.015 334 350 384 400 342 358 1.881727e+07 1.400792e+05 4.253012e+09 0.00000 1 10.H;10.C;10.N 0 0 0 1168 322.760 397.239 141.555 0.275 0.269 0.731 8.796 172.674 125.666 1326.578 2575.885 571.702 1.575 0.913 1.510 6.475 5.922 6.100 312 332 389 405 133 149 1.191363e+07 1.404814e+05 3.456449e+09 0.00000 1 159.H;159.C;159.N 0 0 0 1170 326.994 397.820 93.802 0.581 0.412 0.771 8.767 172.649 128.837 1343.983 2579.658 378.842 1.864 0.877 1.523 7.661 5.690 6.152 317 335 392 402 85 101 6.342919e+06 1.374498e+05 1.540766e+09 0.00000 1 160.H;159.C;160.N 0 0 0 1173 412.123 404.058 92.703 0.125 0.146 0.364 8.184 172.381 128.910 1693.872 2620.109 374.402 1.229 0.857 1.456 5.051 5.558 5.879 404 420 396 412 84 100 1.507587e+07 1.411058e+05 3.333764e+09 0.00000 1 26.H;25.C;26.N 0 0 0 1174 236.025 404.012 157.654 0.071 0.083 0.186 9.390 172.383 124.597 970.087 2619.807 636.718 1.366 0.894 1.387 5.613 5.799 5.603 228 244 396 412 149 165 2.796005e+07 1.389078e+05 5.950757e+09 0.00000 1 25.H;25.C;25.N 0 0 0 1175 292.972 406.991 211.746 0.240 0.219 0.423 9.000 172.255 121.005 1204.147 2639.126 855.184 1.550 0.892 1.382 6.372 5.782 5.582 285 299 399 413 204 218 1.043021e+07 1.376810e+05 1.965419e+09 0.00000 1 71.H;71.C;71.N 0 0 0 1176 307.428 407.434 244.786 0.514 1.009 1.011 8.901 172.236 118.811 1263.562 2641.994 988.623 1.117 0.904 1.380 4.593 5.863 5.574 304 310 403 411 240 248 4.296859e+06 1.429103e+05 2.654759e+08 0.00000 1 72.H;71.C;72.N 0 0 0 1177 419.278 409.365 212.846 0.171 0.296 0.440 8.135 172.153 120.932 1723.279 2654.522 859.624 1.036 0.782 1.447 4.260 5.074 5.842 413 425 403 415 205 219 9.995303e+06 1.432221e+05 1.514884e+09 0.00000 1 56.H;55.C;56.N 0 0 0 1178 462.353 409.249 316.393 0.138 0.121 0.279 7.840 172.158 114.056 1900.324 2653.767 1277.822 1.471 0.863 1.487 6.048 5.596 6.004 454 470 401 417 308 324 2.380982e+07 1.397277e+05 5.685845e+09 0.00000 1 55.H;55.C;55.N 0 0 0 1209 322.030 418.094 150.335 0.318 0.426 1.330 8.801 171.778 125.083 1323.577 2711.122 607.160 1.303 0.915 1.715 5.355 5.933 6.926 314 330 412 424 142 158 5.916162e+06 1.379683e+05 1.540197e+09 0.00000 1 60.H;59.C;60.N 0 0 0 1210 197.330 417.978 224.020 0.142 0.112 0.170 9.655 171.783 120.190 811.047 2710.367 904.752 1.380 0.913 1.438 5.674 5.920 5.807 189 205 409 425 216 232 2.166369e+07 1.384325e+05 5.147790e+09 0.00000 1 59.H;59.C;59.N 0 0 0 1288 482.504 431.082 480.192 0.446 0.297 0.478 7.702 171.220 103.179 1983.146 2795.343 1939.361 1.450 0.926 1.391 5.961 6.002 5.619 474 490 423 439 473 487 8.689846e+06 1.389316e+05 1.946640e+09 0.00000 1 148.H;148.C;148.N 0 0 0 1289 438.552 432.991 239.997 0.456 0.504 0.765 8.003 171.138 119.129 1802.500 2807.720 969.282 1.204 0.970 1.528 4.947 6.290 6.170 432 444 426 438 233 245 5.435642e+06 1.384769e+05 8.310788e+08 0.00000 1 124.H;123.C;124.N 0 0 0 1290 422.052 433.084 412.305 0.308 0.203 0.722 8.116 171.134 107.687 1734.682 2808.323 1665.185 1.459 0.703 1.445 5.995 4.560 5.834 415 429 427 439 405 419 7.460082e+06 1.406902e+05 1.274930e+09 0.00000 1 123.H;123.C;123.N 0 0 0 1292 351.233 440.672 193.946 0.020 0.037 0.039 8.601 170.808 122.187 1443.608 2857.528 783.295 1.172 0.875 1.392 4.819 5.676 5.623 345 357 432 448 185 201 9.061330e+07 1.396797e+05 1.583206e+10 0.00000 1 23.H;23.C;23.N 0 0 0 1293 314.291 440.579 279.001 0.188 0.206 0.185 8.854 170.812 116.539 1291.769 2856.924 1126.806 1.488 0.864 1.375 6.117 5.602 5.552 306 322 432 448 271 287 1.850679e+07 1.402626e+05 3.935282e+09 0.00000 1 24.H;23.C;24.N 0 0 0 1351 408.619 488.132 180.062 0.378 0.759 1.720 8.208 168.769 123.109 1679.468 3165.282 727.219 0.823 0.811 1.619 3.381 5.258 6.538 407 409 486 490 178 182 2.893179e+06 1.431034e+05 4.449549e+07 0.00000 1 156.H;155.C;156.N 0 0 0 1352 491.849 487.736 370.079 0.161 0.270 0.299 7.638 168.786 110.491 2021.555 3162.716 1494.645 1.346 0.936 1.431 5.531 6.071 5.781 483 499 479 495 362 378 1.248918e+07 1.376605e+05 2.818789e+09 0.00000 1 155.H;155.C;155.N 0 0 0 1356 478.229 352.916 253.783 2.000 2.000 2.000 7.731 174.578 118.214 1965.575 2288.475 1024.957 3.085 4.434 4.858 12.682 28.755 19.621 477 479 351 353 252 254 3.203410e+06 0.000000e+00 4.971530e+07 0.00000 1 129.H;;129.N 0 0 0 1357 473.863 346.913 326.070 2.000 2.000 2.000 7.761 174.836 113.413 1947.632 2249.553 1316.907 3.461 4.412 7.007 14.225 28.611 28.301 472 474 345 347 325 327 2.230643e+06 0.000000e+00 4.335751e+07 0.00000 1 138.H;138.C;138.N 0 0 0 1358 330.295 308.899 116.100 2.000 2.000 2.000 8.745 176.469 127.356 1357.550 2003.050 468.895 3.820 4.947 5.418 15.702 32.078 21.881 329 331 307 309 115 117 2.824416e+06 0.000000e+00 5.565718e+07 0.00000 1 114.H;114.C;114.N 0 0 0 1359 453.322 332.343 132.970 2.000 2.000 2.000 7.902 175.462 126.236 1863.205 2155.070 537.027 4.506 5.319 11.661 18.522 34.492 47.094 452 454 331 333 131 133 2.536706e+06 0.000000e+00 5.680691e+07 0.00000 1 163.H;162.C;163.N 0 0 0 1360 164.294 321.391 153.030 2.000 2.000 2.000 9.881 175.933 124.904 675.267 2084.050 618.046 5.473 5.364 5.840 22.493 34.781 23.587 163 165 320 322 152 154 2.942996e+06 0.000000e+00 5.937242e+07 0.00000 1 112.H;111.C;112.N 0 0 0 1363 492.158 344.063 400.604 2.000 2.000 2.000 7.636 174.959 108.464 2022.824 2231.069 1617.927 7.917 4.475 7.043 32.541 29.017 28.443 491 493 343 345 399 401 1.654298e+06 0.000000e+00 3.403716e+07 0.00000 1 108.H;108.C;108.N 0 0 0 1364 375.993 326.575 270.596 2.000 2.000 2.000 8.432 175.710 117.097 1545.374 2117.667 1092.863 4.559 3.582 5.845 18.738 23.230 23.607 374 376 325 327 269 271 3.422122e+06 0.000000e+00 6.284848e+07 0.00000 1 143.H;143.C;143.N 0 0 0 1365 297.873 372.542 156.343 2.000 2.000 2.000 8.967 173.735 124.684 1224.293 2415.739 631.427 1.471 2.465 4.568 6.047 15.985 18.448 296 298 371 373 155 157 2.378334e+06 0.000000e+00 2.395417e+07 0.00000 1 132.H;132.C;132.N 0 0 0 1368 321.508 380.037 147.833 2.000 2.000 2.000 8.805 173.413 125.249 1321.435 2464.344 597.058 8.598 8.210 7.069 35.338 53.238 28.548 320 322 379 381 146 148 6.884636e+06 0.000000e+00 1.638689e+08 0.00000 1 60.H;60.C;60.N 0 0 0 1369 438.702 345.661 298.798 2.000 2.000 2.000 8.002 174.890 115.224 1803.115 2241.431 1206.760 6.134 5.991 6.160 25.211 38.851 24.877 437 439 344 346 297 299 7.438222e+07 0.000000e+00 1.736394e+09 0.00000 1 38.H;38.C;38.N 0 0 0 1370 438.659 336.989 298.798 2.000 2.000 2.000 8.002 175.262 115.224 1802.938 2185.199 1206.760 6.074 5.885 6.277 24.966 38.163 25.351 437 439 335 337 297 299 6.548089e+07 0.000000e+00 1.531287e+09 0.00000 1 38.H;37.C;38.N 0 0 0 ; loop_ _Spectral_dim.ID _Spectral_dim.Axis_code _Spectral_dim.Spectrometer_frequency _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Under_sampling_type _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Value_first_point _Spectral_dim.Absolute_peak_positions _Spectral_dim.Acquisition _Spectral_dim.Center_frequency_offset _Spectral_dim.Encoding_code _Spectral_dim.Encoded_reduced_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 . . H 1 HN . 'not observed' 14 ppm . . . 4.76 . . 31080 10 2 . . C 13 CO . 'not observed' 22 ppm . . . 176 . . 31080 10 3 . . N 15 N . 'not observed' 34 ppm . . . 118 . . 31080 10 stop_ save_ save_spectral_peak_list_14 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_list_14 _Spectral_peak_list.Entry_ID 31080 _Spectral_peak_list.ID 11 _Spectral_peak_list.Name . _Spectral_peak_list.Sample_ID 7 _Spectral_peak_list.Sample_label $sample_7 _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 41 _Spectral_peak_list.Experiment_name '2D CT [13C, 1H] HSQC' _Spectral_peak_list.Experiment_class . _Spectral_peak_list.Experiment_type . _Spectral_peak_list.Number_of_spectral_dimensions 2 _Spectral_peak_list.Chemical_shift_list . _Spectral_peak_list.Assigned_chem_shift_list_ID . _Spectral_peak_list.Assigned_chem_shift_list_label . _Spectral_peak_list.Details . _Spectral_peak_list.Text_data_format text _Spectral_peak_list.Text_data ; REMARK File written by CcpNmrFormat converter. DATA X_AXIS 13C 1 256 82.673ppm 3.087ppm DATA Y_AXIS 1H 1 1763 5.998ppm -0.001ppm VARS INDEX X_AXIS Y_AXIS DX DY X_PPM Y_PPM X_HZ Y_HZ XW YW XW_HZ YW_HZ X1 X3 Y1 Y3 HEIGHT DHEIGHT VOL PCHI2 TYPE ASS CLUSTID MEMCNT TROUBLE FORMAT %5d %9.3f %9.3f %6.3f %6.3f %8.3f %8.3f %9.3f %9.3f %7.3f %7.3f %8.3f %8.3f %4d %4d %4d %4d %13e %13e %13e %.5f %d %s %4d %4d %4d 1 225.428 1523.771 2.000 2.000 12.629 0.813 14157.180 4151.946 3.129 7.327 196.510 19.963 224 226 1522 1524 2.864095e+08 0.000000e+00 2.101242e+09 0.00000 1 648.CD1;648.HD1* 0 0 0 2 210.028 1506.990 2.000 2.000 17.435 0.870 13190.092 4106.220 3.016 6.403 189.424 17.448 209 211 1505 1507 3.502795e+08 0.000000e+00 2.498065e+09 0.00000 1 648.CG2;648.HG2* 0 0 0 3 199.113 1498.459 2.000 2.000 20.841 0.899 12504.610 4082.977 3.027 6.628 190.123 18.060 198 200 1497 1499 3.456279e+08 0.000000e+00 2.474945e+09 0.00000 1 647.CG1;647.HG1* 0 0 0 4 198.307 1513.199 2.000 2.000 21.093 0.849 12453.955 4123.141 3.081 7.234 193.489 19.712 197 199 1512 1514 2.604882e+08 0.000000e+00 1.888854e+09 0.00000 1 647.CG2;647.HG2* 0 0 0 5 178.183 1416.592 2.000 2.000 27.374 1.178 11190.179 3859.906 3.025 12.502 189.992 34.065 177 179 1415 1417 -4.606712e+07 0.000000e+00 -3.397027e+08 0.00000 1 648.CG1;648.HG12 0 0 0 6 178.258 1331.382 2.000 2.000 27.351 1.468 11194.841 3627.729 3.054 11.847 191.791 32.281 177 179 1330 1332 -5.030186e+07 0.000000e+00 -3.719185e+08 0.00000 1 648.CG1;648.HG13 0 0 0 7 177.860 1172.355 2.000 2.000 27.475 2.010 11169.856 3194.414 3.004 12.741 188.672 34.716 176 178 1171 1173 -1.895284e+07 0.000000e+00 -1.395903e+08 0.00000 1 643.CG;643.HG3 0 0 0 8 161.185 1170.770 2.000 2.000 32.679 2.015 10122.672 3190.095 2.989 11.611 187.704 31.638 160 162 1169 1171 4.484638e+07 0.000000e+00 3.288164e+08 0.00000 1 647.CB;647.HB 0 0 0 9 162.965 1195.338 2.000 2.000 32.124 1.932 10234.416 3257.039 2.943 12.882 184.838 35.100 161 163 1194 1196 -9.997638e+06 0.000000e+00 -7.304666e+07 0.00000 1 643.CB;643.HB3 0 0 0 10 143.077 1221.400 2.000 2.000 38.331 1.843 8985.414 3328.050 2.984 11.028 187.405 30.049 142 144 1220 1222 5.412132e+07 0.000000e+00 3.958600e+08 0.00000 1 648.CB;648.HB 0 0 0 11 162.983 1081.674 2.000 2.000 32.118 2.319 10235.569 2947.326 3.013 13.535 189.251 36.881 161 163 1080 1082 -1.199466e+07 0.000000e+00 -8.836126e+07 0.00000 1 643.CB;643.HB2 0 0 0 14 105.413 673.513 2.000 2.000 50.086 3.708 6620.068 1835.177 3.102 13.469 194.807 36.701 104 106 672 674 7.457690e+06 0.000000e+00 5.563843e+07 0.00000 1 643.CD;643.HD3 0 0 0 15 105.385 724.252 2.000 2.000 50.094 3.536 6618.353 1973.430 3.041 13.877 190.991 37.811 104 106 723 725 7.985340e+06 0.000000e+00 5.941296e+07 0.00000 1 643.CD;643.HD2 0 0 0 16 65.020 452.541 2.000 2.000 62.692 4.461 4083.335 1233.076 2.962 9.910 186.013 27.002 64 66 451 453 1.006309e+07 0.000000e+00 7.314709e+07 0.00000 1 643.CA;643.HA 0 0 0 17 69.576 489.554 2.000 2.000 61.270 4.335 4369.484 1333.928 3.117 12.138 195.732 33.073 68 70 488 490 8.470566e+06 0.000000e+00 6.334454e+07 0.00000 1 642.CA;642.HA 0 0 0 18 70.054 550.292 2.000 2.000 61.121 4.128 4399.491 1499.426 3.001 8.859 188.481 24.139 69 71 549 551 7.700134e+07 0.000000e+00 5.598482e+08 0.00000 1 648.CA;648.HA 0 0 0 19 65.133 576.534 2.000 2.000 62.657 4.039 4090.468 1570.931 3.010 8.559 189.053 23.320 64 66 575 577 8.225102e+07 0.000000e+00 5.978548e+08 0.00000 1 647.CA;647.HA 0 0 0 20 171.407 1442.101 2.000 2.000 29.489 1.091 10764.589 3929.414 3.155 22.414 198.113 61.074 170 172 1441 1443 -1.836828e+06 0.000000e+00 -1.369301e+07 0.00000 1 642.CB;642.HB3 0 0 0 37 171.067 1185.385 2.000 2.000 29.595 1.966 10743.264 3229.918 3.501 19.054 219.863 51.919 170 172 1184 1186 -4.151060e+06 0.000000e+00 -3.200169e+07 0.00000 1 642.CB;642.HB2 0 0 0 39 182.757 1491.212 2.000 2.000 25.946 0.924 11477.375 4063.230 2.900 25.428 182.122 69.286 181 183 1490 1492 -1.235206e+06 0.000000e+00 -8.839372e+06 0.00000 1 642.CG;642.HG2 0 0 0 40 182.196 1719.153 2.000 2.000 26.121 0.148 11442.164 4684.320 3.420 10.834 214.771 29.521 181 183 1718 1720 -1.352312e+06 0.000000e+00 -1.012652e+07 0.00000 1 642.CG;642.HG3 0 0 0 41 105.411 681.086 2.000 2.000 50.086 3.683 6619.970 1855.811 3.018 23.794 189.549 64.834 104 106 680 682 3.280271e+06 0.000000e+00 2.482803e+07 0.00000 1 642.CD;642.HD3 0 0 0 42 105.406 725.987 2.000 2.000 50.088 3.530 6619.636 1978.158 3.066 14.448 192.525 39.368 104 106 724 726 7.603652e+06 0.000000e+00 5.679855e+07 0.00000 1 642.CD;642.HD2 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' 14 ppm . . . 4.76 . . 31080 11 2 . . C 13 C . 'not observed' 79.9 ppm . . . 42.7 . . 31080 11 stop_ save_