data_34979 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 34979 _Entry.Title ; NMR solution structure of RPRD2 CTD-interacting domain and pT4 RNAPII CTD peptide. ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2025-02-07 _Entry.Accession_date 2025-02-07 _Entry.Last_release_date 2025-07-26 _Entry.Original_release_date 2025-07-26 _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. Linhartova K. . . . 34979 2 K. Kubicek K. . . . 34979 3 R. Stefl R. . . . 34979 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID CID . 34979 Complex . 34979 'PROTEIN BINDING' . 34979 'RNAPII CTD' . 34979 RPRD2 . 34979 TRANSCRIPTION . 34979 Threonine . 34979 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 34979 spectral_peak_list 1 34979 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 340 34979 '15N chemical shifts' 116 34979 '1H chemical shifts' 705 34979 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 . . 2026-02-21 . original BMRB . 34979 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 9IA7 'BMRB Entry Tracking System' 34979 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 34979 _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 ; Recognition of RNA Polymerase II C-terminal domain by RPRD2 ; _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. Linhartova K. . . . 34979 1 2 J. Macosek J. . . . 34979 1 3 K. Kubicek K. . . . 34979 1 4 E. Smirakova E. . . . 34979 1 5 R. Stefl R. . . . 34979 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 34979 _Assembly.ID 1 _Assembly.Name ; Regulation of nuclear pre-mRNA domain-containing protein 2, DNA-directed RNA polymerase II subunit RPB1 (E.C.2.7.7.6,3.1.13.-,2.7.7.48) ; _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 . . . . . . 34979 1 2 unit_2 2 $entity_2 B B no . . . . . . 34979 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 34979 _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 ; MSASSAGALESSLDRKFQSV TNTMESIQGLSSWCIENKKH HSTIVYHWMKWLRRSAYPHR LNLFYLANDVIQNCKRKNAI IFRESFADVLPEAAALVKDP SVSKSVERIFKIWEDRNVYP EEMIVALREALSTTFKTQKQ LEHHHHHH ; _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 148 _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 . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 17305.770 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details 'LEHHHHHH = non-cleavable expression tag M = initial methionine S19-Q155 (Q5VT52) - whole construct S19-T147 (Q5VT52) - pdb file' _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 15 MET . 34979 1 2 16 SER . 34979 1 3 17 ALA . 34979 1 4 18 SER . 34979 1 5 19 SER . 34979 1 6 20 ALA . 34979 1 7 21 GLY . 34979 1 8 22 ALA . 34979 1 9 23 LEU . 34979 1 10 24 GLU . 34979 1 11 25 SER . 34979 1 12 26 SER . 34979 1 13 27 LEU . 34979 1 14 28 ASP . 34979 1 15 29 ARG . 34979 1 16 30 LYS . 34979 1 17 31 PHE . 34979 1 18 32 GLN . 34979 1 19 33 SER . 34979 1 20 34 VAL . 34979 1 21 35 THR . 34979 1 22 36 ASN . 34979 1 23 37 THR . 34979 1 24 38 MET . 34979 1 25 39 GLU . 34979 1 26 40 SER . 34979 1 27 41 ILE . 34979 1 28 42 GLN . 34979 1 29 43 GLY . 34979 1 30 44 LEU . 34979 1 31 45 SER . 34979 1 32 46 SER . 34979 1 33 47 TRP . 34979 1 34 48 CYS . 34979 1 35 49 ILE . 34979 1 36 50 GLU . 34979 1 37 51 ASN . 34979 1 38 52 LYS . 34979 1 39 53 LYS . 34979 1 40 54 HIS . 34979 1 41 55 HIS . 34979 1 42 56 SER . 34979 1 43 57 THR . 34979 1 44 58 ILE . 34979 1 45 59 VAL . 34979 1 46 60 TYR . 34979 1 47 61 HIS . 34979 1 48 62 TRP . 34979 1 49 63 MET . 34979 1 50 64 LYS . 34979 1 51 65 TRP . 34979 1 52 66 LEU . 34979 1 53 67 ARG . 34979 1 54 68 ARG . 34979 1 55 69 SER . 34979 1 56 70 ALA . 34979 1 57 71 TYR . 34979 1 58 72 PRO . 34979 1 59 73 HIS . 34979 1 60 74 ARG . 34979 1 61 75 LEU . 34979 1 62 76 ASN . 34979 1 63 77 LEU . 34979 1 64 78 PHE . 34979 1 65 79 TYR . 34979 1 66 80 LEU . 34979 1 67 81 ALA . 34979 1 68 82 ASN . 34979 1 69 83 ASP . 34979 1 70 84 VAL . 34979 1 71 85 ILE . 34979 1 72 86 GLN . 34979 1 73 87 ASN . 34979 1 74 88 CYS . 34979 1 75 89 LYS . 34979 1 76 90 ARG . 34979 1 77 91 LYS . 34979 1 78 92 ASN . 34979 1 79 93 ALA . 34979 1 80 94 ILE . 34979 1 81 95 ILE . 34979 1 82 96 PHE . 34979 1 83 97 ARG . 34979 1 84 98 GLU . 34979 1 85 99 SER . 34979 1 86 100 PHE . 34979 1 87 101 ALA . 34979 1 88 102 ASP . 34979 1 89 103 VAL . 34979 1 90 104 LEU . 34979 1 91 105 PRO . 34979 1 92 106 GLU . 34979 1 93 107 ALA . 34979 1 94 108 ALA . 34979 1 95 109 ALA . 34979 1 96 110 LEU . 34979 1 97 111 VAL . 34979 1 98 112 LYS . 34979 1 99 113 ASP . 34979 1 100 114 PRO . 34979 1 101 115 SER . 34979 1 102 116 VAL . 34979 1 103 117 SER . 34979 1 104 118 LYS . 34979 1 105 119 SER . 34979 1 106 120 VAL . 34979 1 107 121 GLU . 34979 1 108 122 ARG . 34979 1 109 123 ILE . 34979 1 110 124 PHE . 34979 1 111 125 LYS . 34979 1 112 126 ILE . 34979 1 113 127 TRP . 34979 1 114 128 GLU . 34979 1 115 129 ASP . 34979 1 116 130 ARG . 34979 1 117 131 ASN . 34979 1 118 132 VAL . 34979 1 119 133 TYR . 34979 1 120 134 PRO . 34979 1 121 135 GLU . 34979 1 122 136 GLU . 34979 1 123 137 MET . 34979 1 124 138 ILE . 34979 1 125 139 VAL . 34979 1 126 140 ALA . 34979 1 127 141 LEU . 34979 1 128 142 ARG . 34979 1 129 143 GLU . 34979 1 130 144 ALA . 34979 1 131 145 LEU . 34979 1 132 146 SER . 34979 1 133 147 THR . 34979 1 134 148 THR . 34979 1 135 149 PHE . 34979 1 136 150 LYS . 34979 1 137 151 THR . 34979 1 138 152 GLN . 34979 1 139 153 LYS . 34979 1 140 154 GLN . 34979 1 141 155 LEU . 34979 1 142 156 GLU . 34979 1 143 157 HIS . 34979 1 144 158 HIS . 34979 1 145 159 HIS . 34979 1 146 160 HIS . 34979 1 147 161 HIS . 34979 1 148 162 HIS . 34979 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 34979 1 . SER 2 2 34979 1 . ALA 3 3 34979 1 . SER 4 4 34979 1 . SER 5 5 34979 1 . ALA 6 6 34979 1 . GLY 7 7 34979 1 . ALA 8 8 34979 1 . LEU 9 9 34979 1 . GLU 10 10 34979 1 . SER 11 11 34979 1 . SER 12 12 34979 1 . LEU 13 13 34979 1 . ASP 14 14 34979 1 . ARG 15 15 34979 1 . LYS 16 16 34979 1 . PHE 17 17 34979 1 . GLN 18 18 34979 1 . SER 19 19 34979 1 . VAL 20 20 34979 1 . THR 21 21 34979 1 . ASN 22 22 34979 1 . THR 23 23 34979 1 . MET 24 24 34979 1 . GLU 25 25 34979 1 . SER 26 26 34979 1 . ILE 27 27 34979 1 . GLN 28 28 34979 1 . GLY 29 29 34979 1 . LEU 30 30 34979 1 . SER 31 31 34979 1 . SER 32 32 34979 1 . TRP 33 33 34979 1 . CYS 34 34 34979 1 . ILE 35 35 34979 1 . GLU 36 36 34979 1 . ASN 37 37 34979 1 . LYS 38 38 34979 1 . LYS 39 39 34979 1 . HIS 40 40 34979 1 . HIS 41 41 34979 1 . SER 42 42 34979 1 . THR 43 43 34979 1 . ILE 44 44 34979 1 . VAL 45 45 34979 1 . TYR 46 46 34979 1 . HIS 47 47 34979 1 . TRP 48 48 34979 1 . MET 49 49 34979 1 . LYS 50 50 34979 1 . TRP 51 51 34979 1 . LEU 52 52 34979 1 . ARG 53 53 34979 1 . ARG 54 54 34979 1 . SER 55 55 34979 1 . ALA 56 56 34979 1 . TYR 57 57 34979 1 . PRO 58 58 34979 1 . HIS 59 59 34979 1 . ARG 60 60 34979 1 . LEU 61 61 34979 1 . ASN 62 62 34979 1 . LEU 63 63 34979 1 . PHE 64 64 34979 1 . TYR 65 65 34979 1 . LEU 66 66 34979 1 . ALA 67 67 34979 1 . ASN 68 68 34979 1 . ASP 69 69 34979 1 . VAL 70 70 34979 1 . ILE 71 71 34979 1 . GLN 72 72 34979 1 . ASN 73 73 34979 1 . CYS 74 74 34979 1 . LYS 75 75 34979 1 . ARG 76 76 34979 1 . LYS 77 77 34979 1 . ASN 78 78 34979 1 . ALA 79 79 34979 1 . ILE 80 80 34979 1 . ILE 81 81 34979 1 . PHE 82 82 34979 1 . ARG 83 83 34979 1 . GLU 84 84 34979 1 . SER 85 85 34979 1 . PHE 86 86 34979 1 . ALA 87 87 34979 1 . ASP 88 88 34979 1 . VAL 89 89 34979 1 . LEU 90 90 34979 1 . PRO 91 91 34979 1 . GLU 92 92 34979 1 . ALA 93 93 34979 1 . ALA 94 94 34979 1 . ALA 95 95 34979 1 . LEU 96 96 34979 1 . VAL 97 97 34979 1 . LYS 98 98 34979 1 . ASP 99 99 34979 1 . PRO 100 100 34979 1 . SER 101 101 34979 1 . VAL 102 102 34979 1 . SER 103 103 34979 1 . LYS 104 104 34979 1 . SER 105 105 34979 1 . VAL 106 106 34979 1 . GLU 107 107 34979 1 . ARG 108 108 34979 1 . ILE 109 109 34979 1 . PHE 110 110 34979 1 . LYS 111 111 34979 1 . ILE 112 112 34979 1 . TRP 113 113 34979 1 . GLU 114 114 34979 1 . ASP 115 115 34979 1 . ARG 116 116 34979 1 . ASN 117 117 34979 1 . VAL 118 118 34979 1 . TYR 119 119 34979 1 . PRO 120 120 34979 1 . GLU 121 121 34979 1 . GLU 122 122 34979 1 . MET 123 123 34979 1 . ILE 124 124 34979 1 . VAL 125 125 34979 1 . ALA 126 126 34979 1 . LEU 127 127 34979 1 . ARG 128 128 34979 1 . GLU 129 129 34979 1 . ALA 130 130 34979 1 . LEU 131 131 34979 1 . SER 132 132 34979 1 . THR 133 133 34979 1 . THR 134 134 34979 1 . PHE 135 135 34979 1 . LYS 136 136 34979 1 . THR 137 137 34979 1 . GLN 138 138 34979 1 . LYS 139 139 34979 1 . GLN 140 140 34979 1 . LEU 141 141 34979 1 . GLU 142 142 34979 1 . HIS 143 143 34979 1 . HIS 144 144 34979 1 . HIS 145 145 34979 1 . HIS 146 146 34979 1 . HIS 147 147 34979 1 . HIS 148 148 34979 1 stop_ save_ save_entity_2 _Entity.Sf_category entity _Entity.Sf_framecode entity_2 _Entity.Entry_ID 34979 _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 ; SPSYSPXSPSYS ; _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 12 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method syn _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number 2.7.7.6,3.1.13.-,2.7.7.48 _Entity.Calc_isoelectric_point . _Entity.Formula_weight 1339.258 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details ; DNA-directed RNA polymerase II subunit RPB1 C-terminal domain (UniProt: P24928), residues 1612 to 1623 sequence: SPSYSPTSPSYS (phosphorylated on threonine - SPSYSP(PTH)SPSYS). ; _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 "3'-5' exoribonuclease" common 34979 2 'DNA-directed RNA polymerase II subunit A' common 34979 2 'DNA-directed RNA polymerase III largest subunit' common 34979 2 'RNA polymerase II subunit B1' common 34979 2 'RNA-directed RNA polymerase II subunit RPB1' common 34979 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 . SER . 34979 2 2 . PRO . 34979 2 3 . SER . 34979 2 4 . TYR . 34979 2 5 . SER . 34979 2 6 . PRO . 34979 2 7 . TPO . 34979 2 8 . SER . 34979 2 9 . PRO . 34979 2 10 . SER . 34979 2 11 . TYR . 34979 2 12 . SER . 34979 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 . SER 1 1 34979 2 . PRO 2 2 34979 2 . SER 3 3 34979 2 . TYR 4 4 34979 2 . SER 5 5 34979 2 . PRO 6 6 34979 2 . TPO 7 7 34979 2 . SER 8 8 34979 2 . PRO 9 9 34979 2 . SER 10 10 34979 2 . TYR 11 11 34979 2 . SER 12 12 34979 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 34979 _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 . . . . . . . . . . . 'RPRD2, KIAA0460, HSPC099' . 34979 1 2 2 $entity_2 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 34979 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 34979 _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' . . 562 Escherichia coli . . . . . . . . . . 34979 1 2 2 $entity_2 . 'chemical synthesis' . . . . . . . . . . . . . . . . 34979 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_TPO _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_TPO _Chem_comp.Entry_ID 34979 _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 34979 TPO C[C@@H](O[P](O)(O)=O)[C@H](N)C(O)=O SMILES_CANONICAL CACTVS 3.341 34979 TPO C[C@H]([C@@H](C(=O)O)N)OP(=O)(O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 34979 TPO C[CH](O[P](O)(O)=O)[CH](N)C(O)=O SMILES CACTVS 3.341 34979 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 34979 TPO O=P(O)(O)OC(C(N)C(=O)O)C SMILES ACDLabs 10.04 34979 TPO USRGIUJOYOXOQJ-GBXIJSLDSA-N InChIKey InChI 1.03 34979 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 34979 TPO O-phosphono-L-threonine 'SYSTEMATIC NAME' ACDLabs 10.04 34979 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 . 34979 TPO CA CA CA CA . C . . S 0 . . . 1 N N . . . . 22.318 . 2.994 . -13.673 . 0.572 0.199 1.844 2 . 34979 TPO CB CB CB CB . C . . R 0 . . . 1 N N . . . . 21.313 . 4.075 . -13.361 . 1.111 0.449 0.434 3 . 34979 TPO CG2 CG2 CG2 CG2 . C . . N 0 . . . 1 N N . . . . 21.837 . 5.045 . -12.302 . 2.634 0.580 0.485 4 . 34979 TPO OG1 OG1 OG1 OG1 . O . . N 0 . . . 1 N N . . . . 20.898 . 4.716 . -14.523 . 0.755 -0.645 -0.412 5 . 34979 TPO P P P P . P . . N 0 . . . 1 N N . . . . 19.424 . 4.424 . -14.993 . -0.142 -0.039 -1.603 6 . 34979 TPO O1P O1P O1P O1P . O . . N 0 . . . 1 N N . . . . 19.358 . 5.014 . -16.321 . 0.644 0.968 -2.350 7 . 34979 TPO O2P O2P O2P O2P . O . . N 0 . . . 1 N N . . . . 19.243 . 2.986 . -14.834 . -0.580 -1.224 -2.601 8 . 34979 TPO O3P O3P O3P O3P . O . . N 0 . . . 1 N N . . . . 18.506 . 5.082 . -14.021 . -1.456 0.656 -0.985 9 . 34979 TPO C C C C . C . . N 0 . . . 1 N N . . . . 22.539 . 2.278 . -12.384 . -0.927 0.070 1.794 10 . 34979 TPO O O O O . O . . N 0 . . . 1 N N . . . . 21.778 . 1.390 . -12.005 . -1.435 -1.012 1.626 11 . 34979 TPO OXT OXT OXT OXT . O . . N 0 . . . 1 N Y . . . . 23.582 . 2.721 . -11.720 . -1.700 1.159 1.935 12 . 34979 TPO H H H H . H . . N 0 . . . 1 N N . . . . 22.570 . 1.402 . -14.958 . 2.154 -0.949 2.296 13 . 34979 TPO H2 H2 H2 2HN . H . . N 0 . . . 1 N Y . . . . 21.663 . 2.673 . -15.582 . 0.877 -1.782 1.751 14 . 34979 TPO HA HA HA HA . H . . N 0 . . . 1 N N . . . . 23.275 . 3.418 . -14.056 . 0.844 1.034 2.490 15 . 34979 TPO HB HB HB HB . H . . N 0 . . . 1 N N . . . . 20.410 . 3.593 . -12.916 . 0.680 1.369 0.039 16 . 34979 TPO HG21 HG21 HG21 1HG2 . H . . N 0 . . . 0 N N . . . . 21.094 . 5.844 . -12.071 . 3.065 -0.339 0.881 17 . 34979 TPO HG22 HG22 HG22 2HG2 . H . . N 0 . . . 0 N N . . . . 22.154 . 4.506 . -11.378 . 3.018 0.758 -0.518 18 . 34979 TPO HG23 HG23 HG23 3HG2 . H . . N 0 . . . 0 N N . . . . 22.821 . 5.477 . -12.598 . 2.906 1.415 1.131 19 . 34979 TPO HOP2 HOP2 HOP2 2HOP . H . . N 0 . . . 0 N N . . . . 18.353 . 2.809 . -15.117 . -1.114 -0.819 -3.298 20 . 34979 TPO HOP3 HOP3 HOP3 3HOP . H . . N 0 . . . 0 N N . . . . 17.616 . 4.905 . -14.304 . -1.938 -0.033 -0.509 21 . 34979 TPO HXT HXT HXT HXT . H . . N 0 . . . 1 N Y . . . . 23.722 . 2.264 . -10.898 . -2.662 1.076 1.902 22 . 34979 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 . 34979 TPO 2 . SING N H N N 2 . 34979 TPO 3 . SING N H2 N N 3 . 34979 TPO 4 . SING CA CB N N 4 . 34979 TPO 5 . SING CA C N N 5 . 34979 TPO 6 . SING CA HA N N 6 . 34979 TPO 7 . SING CB CG2 N N 7 . 34979 TPO 8 . SING CB OG1 N N 8 . 34979 TPO 9 . SING CB HB N N 9 . 34979 TPO 10 . SING CG2 HG21 N N 10 . 34979 TPO 11 . SING CG2 HG22 N N 11 . 34979 TPO 12 . SING CG2 HG23 N N 12 . 34979 TPO 13 . SING OG1 P N N 13 . 34979 TPO 14 . DOUB P O1P N N 14 . 34979 TPO 15 . SING P O2P N N 15 . 34979 TPO 16 . SING P O3P N N 16 . 34979 TPO 17 . SING O2P HOP2 N N 17 . 34979 TPO 18 . SING O3P HOP3 N N 18 . 34979 TPO 19 . DOUB C O N N 19 . 34979 TPO 20 . SING C OXT N N 20 . 34979 TPO 21 . SING OXT HXT N N 21 . 34979 TPO stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 34979 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '0.5 mM [U-100% 13C; U-100% 15N] RPRD2 CID, 1.5 mM pT4 CTD, 90% H2O/10% D2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'RPRD2 CID' '[U-100% 13C; U-100% 15N]' . . 1 $entity_1 . . 0.5 . . mM . . . . 34979 1 2 'pT4 CTD' none . . 2 $entity_2 . . 1.5 . . mM . . . . 34979 1 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 34979 _Sample_condition_list.ID 1 _Sample_condition_list.Name . _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 100 . mM 34979 1 pH 8 . pH 34979 1 pressure 1 . Pa 34979 1 temperature 293.15 . K 34979 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 34979 _Software.ID 1 _Software.Type . _Software.Name TopSpin _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 34979 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 34979 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 34979 _Software.ID 2 _Software.Type . _Software.Name NMRFAM-SPARKY _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Lee W, Tonelli M, Markley JL' . . 34979 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 34979 2 'peak picking' . 34979 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 34979 _Software.ID 3 _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' . . 34979 3 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'structure calculation' . 34979 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 34979 _Software.ID 4 _Software.Type . _Software.Name Amber _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Case, Darden, Cheatham III, Simmerling, Wang, Duke, Luo, ... and Kollman' . . 34979 4 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID refinement . 34979 4 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 34979 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III HD' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 34979 _NMR_spectrometer.ID 2 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 850 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 34979 _NMR_spectrometer_list.ID 1 _NMR_spectrometer_list.Name . loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 NMR_spectrometer_1 Bruker 'AVANCE III HD' . 600 . . . 34979 1 2 NMR_spectrometer_2 Bruker 'AVANCE III' . 850 . . . 34979 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 34979 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34979 1 2 '2D 1H-13C HSQC aliphatic' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34979 1 3 '3D 1H-13C NOESY aliphatic' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 34979 1 4 '3D 1H-15N NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 34979 1 5 '3D CBCA(CO)NH' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34979 1 6 '3D HNCACB' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34979 1 7 '3D HBHA(CO)NH' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34979 1 8 '3D CC(CO)NH' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34979 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 34979 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name . _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.000 internal indirect 0.251449530 . . . . . 34979 1 H 1 DSS 'methyl protons' . . . . ppm 0.000 internal direct 1.0 . . . . . 34979 1 N 15 DSS 'methyl protons' . . . . ppm 0.000 internal indirect 0.101329118 . . . . . 34979 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 34979 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 34979 1 2 '2D 1H-13C HSQC aliphatic' . . . 34979 1 3 '3D 1H-13C NOESY aliphatic' . . . 34979 1 4 '3D 1H-15N NOESY' . . . 34979 1 5 '3D CBCA(CO)NH' . . . 34979 1 6 '3D HNCACB' . . . 34979 1 7 '3D HBHA(CO)NH' . . . 34979 1 8 '3D CC(CO)NH' . . . 34979 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 6 6 ALA HA H 1 4.141 0.000 . . . . . . A 20 ALA HA . 34979 1 2 . 1 . 1 6 6 ALA HB1 H 1 1.297 0.001 . . . . . . A 20 ALA HB1 . 34979 1 3 . 1 . 1 6 6 ALA HB2 H 1 1.297 0.001 . . . . . . A 20 ALA HB2 . 34979 1 4 . 1 . 1 6 6 ALA HB3 H 1 1.297 0.001 . . . . . . A 20 ALA HB3 . 34979 1 5 . 1 . 1 6 6 ALA CB C 13 16.227 0.099 . . . . . . A 20 ALA CB . 34979 1 6 . 1 . 1 7 7 GLY HA2 H 1 3.862 0.000 . 2 . . . . A 21 GLY HA2 . 34979 1 7 . 1 . 1 7 7 GLY HA3 H 1 3.862 0.000 . 2 . . . . A 21 GLY HA3 . 34979 1 8 . 1 . 1 7 7 GLY CA C 13 43.067 0.000 . . . . . . A 21 GLY CA . 34979 1 9 . 1 . 1 8 8 ALA HA H 1 4.082 0.004 . . . . . . A 22 ALA HA . 34979 1 10 . 1 . 1 8 8 ALA HB1 H 1 1.333 0.010 . . . . . . A 22 ALA HB1 . 34979 1 11 . 1 . 1 8 8 ALA HB2 H 1 1.333 0.010 . . . . . . A 22 ALA HB2 . 34979 1 12 . 1 . 1 8 8 ALA HB3 H 1 1.333 0.010 . . . . . . A 22 ALA HB3 . 34979 1 13 . 1 . 1 8 8 ALA CA C 13 51.470 0.142 . . . . . . A 22 ALA CA . 34979 1 14 . 1 . 1 8 8 ALA CB C 13 15.801 0.028 . . . . . . A 22 ALA CB . 34979 1 15 . 1 . 1 9 9 LEU H H 1 8.112 0.004 . . . . . . A 23 LEU H . 34979 1 16 . 1 . 1 9 9 LEU HB2 H 1 1.092 0.001 . 2 . . . . A 23 LEU HB2 . 34979 1 17 . 1 . 1 9 9 LEU HB3 H 1 1.092 0.001 . 2 . . . . A 23 LEU HB3 . 34979 1 18 . 1 . 1 9 9 LEU HD11 H 1 0.290 0.000 . . . . . . A 23 LEU HD11 . 34979 1 19 . 1 . 1 9 9 LEU HD12 H 1 0.290 0.000 . . . . . . A 23 LEU HD12 . 34979 1 20 . 1 . 1 9 9 LEU HD13 H 1 0.290 0.000 . . . . . . A 23 LEU HD13 . 34979 1 21 . 1 . 1 9 9 LEU HD21 H 1 -0.034 0.000 . . . . . . A 23 LEU HD21 . 34979 1 22 . 1 . 1 9 9 LEU HD22 H 1 -0.034 0.000 . . . . . . A 23 LEU HD22 . 34979 1 23 . 1 . 1 9 9 LEU HD23 H 1 -0.034 0.000 . . . . . . A 23 LEU HD23 . 34979 1 24 . 1 . 1 9 9 LEU CB C 13 38.743 0.031 . . . . . . A 23 LEU CB . 34979 1 25 . 1 . 1 9 9 LEU N N 15 121.531 0.068 . . . . . . A 23 LEU N . 34979 1 26 . 1 . 1 10 10 GLU HA H 1 3.199 0.012 . . . . . . A 24 GLU HA . 34979 1 27 . 1 . 1 10 10 GLU HB2 H 1 1.929 0.006 . 2 . . . . A 24 GLU HB2 . 34979 1 28 . 1 . 1 10 10 GLU HB3 H 1 1.929 0.006 . 2 . . . . A 24 GLU HB3 . 34979 1 29 . 1 . 1 10 10 GLU CA C 13 58.298 0.053 . . . . . . A 24 GLU CA . 34979 1 30 . 1 . 1 10 10 GLU CB C 13 25.737 0.030 . . . . . . A 24 GLU CB . 34979 1 31 . 1 . 1 10 10 GLU CG C 13 34.701 0.000 . . . . . . A 24 GLU CG . 34979 1 32 . 1 . 1 11 11 SER H H 1 7.878 0.004 . . . . . . A 25 SER H . 34979 1 33 . 1 . 1 11 11 SER HA H 1 4.178 0.002 . . . . . . A 25 SER HA . 34979 1 34 . 1 . 1 11 11 SER HB2 H 1 3.813 0.001 . 2 . . . . A 25 SER HB2 . 34979 1 35 . 1 . 1 11 11 SER HB3 H 1 3.813 0.001 . 2 . . . . A 25 SER HB3 . 34979 1 36 . 1 . 1 11 11 SER CA C 13 58.646 0.000 . . . . . . A 25 SER CA . 34979 1 37 . 1 . 1 11 11 SER CB C 13 59.851 0.042 . . . . . . A 25 SER CB . 34979 1 38 . 1 . 1 11 11 SER N N 15 112.139 0.020 . . . . . . A 25 SER N . 34979 1 39 . 1 . 1 12 12 SER H H 1 7.779 0.004 . . . . . . A 26 SER H . 34979 1 40 . 1 . 1 12 12 SER HA H 1 3.908 0.000 . . . . . . A 26 SER HA . 34979 1 41 . 1 . 1 12 12 SER HB2 H 1 3.577 0.000 . 2 . . . . A 26 SER HB2 . 34979 1 42 . 1 . 1 12 12 SER HB3 H 1 3.577 0.000 . 2 . . . . A 26 SER HB3 . 34979 1 43 . 1 . 1 12 12 SER CA C 13 58.688 0.013 . . . . . . A 26 SER CA . 34979 1 44 . 1 . 1 12 12 SER CB C 13 60.210 0.056 . . . . . . A 26 SER CB . 34979 1 45 . 1 . 1 12 12 SER N N 15 118.215 0.027 . . . . . . A 26 SER N . 34979 1 46 . 1 . 1 13 13 LEU H H 1 8.199 0.008 . . . . . . A 27 LEU H . 34979 1 47 . 1 . 1 13 13 LEU HA H 1 3.225 0.000 . . . . . . A 27 LEU HA . 34979 1 48 . 1 . 1 13 13 LEU HB2 H 1 1.613 0.006 . 2 . . . . A 27 LEU HB2 . 34979 1 49 . 1 . 1 13 13 LEU HB3 H 1 1.613 0.006 . 2 . . . . A 27 LEU HB3 . 34979 1 50 . 1 . 1 13 13 LEU HD11 H 1 0.730 0.020 . . . . . . A 27 LEU HD11 . 34979 1 51 . 1 . 1 13 13 LEU HD12 H 1 0.730 0.020 . . . . . . A 27 LEU HD12 . 34979 1 52 . 1 . 1 13 13 LEU HD13 H 1 0.730 0.020 . . . . . . A 27 LEU HD13 . 34979 1 53 . 1 . 1 13 13 LEU CA C 13 55.167 0.000 . . . . . . A 27 LEU CA . 34979 1 54 . 1 . 1 13 13 LEU CB C 13 38.487 0.173 . . . . . . A 27 LEU CB . 34979 1 55 . 1 . 1 13 13 LEU CG C 13 24.235 0.000 . . . . . . A 27 LEU CG . 34979 1 56 . 1 . 1 13 13 LEU CD1 C 13 22.481 0.214 . . . . . . A 27 LEU CD1 . 34979 1 57 . 1 . 1 13 13 LEU N N 15 122.090 0.029 . . . . . . A 27 LEU N . 34979 1 58 . 1 . 1 14 14 ASP H H 1 8.141 0.005 . . . . . . A 28 ASP H . 34979 1 59 . 1 . 1 14 14 ASP HA H 1 4.494 0.004 . . . . . . A 28 ASP HA . 34979 1 60 . 1 . 1 14 14 ASP HB2 H 1 2.780 0.001 . 2 . . . . A 28 ASP HB2 . 34979 1 61 . 1 . 1 14 14 ASP HB3 H 1 2.780 0.001 . 2 . . . . A 28 ASP HB3 . 34979 1 62 . 1 . 1 14 14 ASP CA C 13 54.888 0.211 . . . . . . A 28 ASP CA . 34979 1 63 . 1 . 1 14 14 ASP CB C 13 37.404 0.058 . . . . . . A 28 ASP CB . 34979 1 64 . 1 . 1 14 14 ASP N N 15 118.237 0.058 . . . . . . A 28 ASP N . 34979 1 65 . 1 . 1 15 15 ARG H H 1 7.343 0.003 . . . . . . A 29 ARG H . 34979 1 66 . 1 . 1 15 15 ARG HA H 1 3.718 0.000 . . . . . . A 29 ARG HA . 34979 1 67 . 1 . 1 15 15 ARG HB2 H 1 1.624 0.000 . 2 . . . . A 29 ARG HB2 . 34979 1 68 . 1 . 1 15 15 ARG HB3 H 1 1.624 0.000 . 2 . . . . A 29 ARG HB3 . 34979 1 69 . 1 . 1 15 15 ARG CA C 13 56.516 0.000 . . . . . . A 29 ARG CA . 34979 1 70 . 1 . 1 15 15 ARG CB C 13 27.280 0.000 . . . . . . A 29 ARG CB . 34979 1 71 . 1 . 1 15 15 ARG N N 15 117.825 0.024 . . . . . . A 29 ARG N . 34979 1 72 . 1 . 1 16 16 LYS H H 1 8.008 0.004 . . . . . . A 30 LYS H . 34979 1 73 . 1 . 1 16 16 LYS CA C 13 56.517 0.000 . . . . . . A 30 LYS CA . 34979 1 74 . 1 . 1 16 16 LYS N N 15 119.389 0.105 . . . . . . A 30 LYS N . 34979 1 75 . 1 . 1 17 17 PHE H H 1 8.383 0.003 . . . . . . A 31 PHE H . 34979 1 76 . 1 . 1 17 17 PHE HA H 1 4.344 0.010 . . . . . . A 31 PHE HA . 34979 1 77 . 1 . 1 17 17 PHE CA C 13 54.801 0.234 . . . . . . A 31 PHE CA . 34979 1 78 . 1 . 1 17 17 PHE CB C 13 33.598 0.000 . . . . . . A 31 PHE CB . 34979 1 79 . 1 . 1 17 17 PHE N N 15 116.022 0.030 . . . . . . A 31 PHE N . 34979 1 80 . 1 . 1 18 18 GLN H H 1 7.071 0.004 . . . . . . A 32 GLN H . 34979 1 81 . 1 . 1 18 18 GLN HA H 1 3.378 0.008 . . . . . . A 32 GLN HA . 34979 1 82 . 1 . 1 18 18 GLN HB2 H 1 1.263 0.000 . . . . . . A 32 GLN HB2 . 34979 1 83 . 1 . 1 18 18 GLN HB3 H 1 1.453 0.000 . . . . . . A 32 GLN HB3 . 34979 1 84 . 1 . 1 18 18 GLN CA C 13 55.767 0.108 . . . . . . A 32 GLN CA . 34979 1 85 . 1 . 1 18 18 GLN CB C 13 26.344 0.028 . . . . . . A 32 GLN CB . 34979 1 86 . 1 . 1 18 18 GLN CG C 13 31.358 0.000 . . . . . . A 32 GLN CG . 34979 1 87 . 1 . 1 18 18 GLN N N 15 117.392 0.050 . . . . . . A 32 GLN N . 34979 1 88 . 1 . 1 19 19 SER H H 1 6.942 0.004 . . . . . . A 33 SER H . 34979 1 89 . 1 . 1 19 19 SER HA H 1 4.235 0.000 . . . . . . A 33 SER HA . 34979 1 90 . 1 . 1 19 19 SER HB2 H 1 3.712 0.003 . 2 . . . . A 33 SER HB2 . 34979 1 91 . 1 . 1 19 19 SER HB3 H 1 3.712 0.003 . 2 . . . . A 33 SER HB3 . 34979 1 92 . 1 . 1 19 19 SER CA C 13 56.310 0.000 . . . . . . A 33 SER CA . 34979 1 93 . 1 . 1 19 19 SER CB C 13 61.952 0.000 . . . . . . A 33 SER CB . 34979 1 94 . 1 . 1 19 19 SER N N 15 109.173 0.035 . . . . . . A 33 SER N . 34979 1 95 . 1 . 1 20 20 VAL H H 1 6.865 0.000 . . . . . . A 34 VAL H . 34979 1 96 . 1 . 1 20 20 VAL HA H 1 3.796 0.000 . . . . . . A 34 VAL HA . 34979 1 97 . 1 . 1 20 20 VAL HB H 1 1.939 0.000 . . . . . . A 34 VAL HB . 34979 1 98 . 1 . 1 20 20 VAL HG11 H 1 0.945 0.000 . . . . . . A 34 VAL HG11 . 34979 1 99 . 1 . 1 20 20 VAL HG12 H 1 0.945 0.000 . . . . . . A 34 VAL HG12 . 34979 1 100 . 1 . 1 20 20 VAL HG13 H 1 0.945 0.000 . . . . . . A 34 VAL HG13 . 34979 1 101 . 1 . 1 20 20 VAL HG21 H 1 0.696 0.000 . . . . . . A 34 VAL HG21 . 34979 1 102 . 1 . 1 20 20 VAL HG22 H 1 0.696 0.000 . . . . . . A 34 VAL HG22 . 34979 1 103 . 1 . 1 20 20 VAL HG23 H 1 0.696 0.000 . . . . . . A 34 VAL HG23 . 34979 1 104 . 1 . 1 20 20 VAL CA C 13 59.448 0.000 . . . . . . A 34 VAL CA . 34979 1 105 . 1 . 1 20 20 VAL CB C 13 28.640 0.000 . . . . . . A 34 VAL CB . 34979 1 106 . 1 . 1 20 20 VAL CG1 C 13 20.566 0.000 . . . . . . A 34 VAL CG1 . 34979 1 107 . 1 . 1 20 20 VAL CG2 C 13 17.280 0.000 . . . . . . A 34 VAL CG2 . 34979 1 108 . 1 . 1 21 21 THR H H 1 8.335 0.008 . . . . . . A 35 THR H . 34979 1 109 . 1 . 1 21 21 THR HB H 1 4.167 0.004 . . . . . . A 35 THR HB . 34979 1 110 . 1 . 1 21 21 THR HG21 H 1 1.163 0.014 . . . . . . A 35 THR HG21 . 34979 1 111 . 1 . 1 21 21 THR HG22 H 1 1.163 0.014 . . . . . . A 35 THR HG22 . 34979 1 112 . 1 . 1 21 21 THR HG23 H 1 1.163 0.014 . . . . . . A 35 THR HG23 . 34979 1 113 . 1 . 1 21 21 THR CA C 13 56.918 0.000 . . . . . . A 35 THR CA . 34979 1 114 . 1 . 1 21 21 THR CB C 13 68.028 0.000 . . . . . . A 35 THR CB . 34979 1 115 . 1 . 1 21 21 THR CG2 C 13 17.992 0.030 . . . . . . A 35 THR CG2 . 34979 1 116 . 1 . 1 21 21 THR N N 15 119.700 0.062 . . . . . . A 35 THR N . 34979 1 117 . 1 . 1 22 22 ASN H H 1 8.050 0.003 . . . . . . A 36 ASN H . 34979 1 118 . 1 . 1 22 22 ASN HA H 1 4.625 0.000 . . . . . . A 36 ASN HA . 34979 1 119 . 1 . 1 22 22 ASN HB2 H 1 3.061 0.007 . 2 . . . . A 36 ASN HB2 . 34979 1 120 . 1 . 1 22 22 ASN HB3 H 1 3.061 0.007 . 2 . . . . A 36 ASN HB3 . 34979 1 121 . 1 . 1 22 22 ASN CA C 13 49.688 0.152 . . . . . . A 36 ASN CA . 34979 1 122 . 1 . 1 22 22 ASN CB C 13 34.214 0.065 . . . . . . A 36 ASN CB . 34979 1 123 . 1 . 1 22 22 ASN N N 15 114.973 0.048 . . . . . . A 36 ASN N . 34979 1 124 . 1 . 1 23 23 THR H H 1 7.915 0.004 . . . . . . A 37 THR H . 34979 1 125 . 1 . 1 23 23 THR HB H 1 4.377 0.001 . . . . . . A 37 THR HB . 34979 1 126 . 1 . 1 23 23 THR HG21 H 1 1.123 0.007 . . . . . . A 37 THR HG21 . 34979 1 127 . 1 . 1 23 23 THR HG22 H 1 1.123 0.007 . . . . . . A 37 THR HG22 . 34979 1 128 . 1 . 1 23 23 THR HG23 H 1 1.123 0.007 . . . . . . A 37 THR HG23 . 34979 1 129 . 1 . 1 23 23 THR CA C 13 57.292 0.000 . . . . . . A 37 THR CA . 34979 1 130 . 1 . 1 23 23 THR CB C 13 68.512 0.034 . . . . . . A 37 THR CB . 34979 1 131 . 1 . 1 23 23 THR CG2 C 13 19.468 0.000 . . . . . . A 37 THR CG2 . 34979 1 132 . 1 . 1 23 23 THR N N 15 111.305 0.030 . . . . . . A 37 THR N . 34979 1 133 . 1 . 1 24 24 MET H H 1 8.663 0.003 . . . . . . A 38 MET H . 34979 1 134 . 1 . 1 24 24 MET HB2 H 1 1.884 0.000 . 2 . . . . A 38 MET HB2 . 34979 1 135 . 1 . 1 24 24 MET HB3 H 1 1.884 0.000 . 2 . . . . A 38 MET HB3 . 34979 1 136 . 1 . 1 24 24 MET HG2 H 1 2.398 0.000 . 2 . . . . A 38 MET HG2 . 34979 1 137 . 1 . 1 24 24 MET HG3 H 1 2.398 0.000 . 2 . . . . A 38 MET HG3 . 34979 1 138 . 1 . 1 24 24 MET HE1 H 1 1.975 0.000 . . . . . . A 38 MET HE1 . 34979 1 139 . 1 . 1 24 24 MET HE2 H 1 1.975 0.000 . . . . . . A 38 MET HE2 . 34979 1 140 . 1 . 1 24 24 MET HE3 H 1 1.975 0.000 . . . . . . A 38 MET HE3 . 34979 1 141 . 1 . 1 24 24 MET CE C 13 14.334 0.000 . . . . . . A 38 MET CE . 34979 1 142 . 1 . 1 24 24 MET N N 15 121.257 0.031 . . . . . . A 38 MET N . 34979 1 143 . 1 . 1 25 25 GLU HA H 1 3.930 0.000 . . . . . . A 39 GLU HA . 34979 1 144 . 1 . 1 25 25 GLU HB2 H 1 1.780 0.000 . 2 . . . . A 39 GLU HB2 . 34979 1 145 . 1 . 1 25 25 GLU HB3 H 1 1.780 0.000 . 2 . . . . A 39 GLU HB3 . 34979 1 146 . 1 . 1 25 25 GLU CA C 13 56.454 0.000 . . . . . . A 39 GLU CA . 34979 1 147 . 1 . 1 25 25 GLU CB C 13 26.760 0.000 . . . . . . A 39 GLU CB . 34979 1 148 . 1 . 1 25 25 GLU CG C 13 33.279 0.000 . . . . . . A 39 GLU CG . 34979 1 149 . 1 . 1 26 26 SER H H 1 7.654 0.009 . . . . . . A 40 SER H . 34979 1 150 . 1 . 1 26 26 SER CA C 13 58.203 0.000 . . . . . . A 40 SER CA . 34979 1 151 . 1 . 1 26 26 SER CB C 13 61.919 0.000 . . . . . . A 40 SER CB . 34979 1 152 . 1 . 1 26 26 SER N N 15 114.863 0.051 . . . . . . A 40 SER N . 34979 1 153 . 1 . 1 27 27 ILE HA H 1 3.436 0.004 . . . . . . A 41 ILE HA . 34979 1 154 . 1 . 1 27 27 ILE HB H 1 1.544 0.000 . . . . . . A 41 ILE HB . 34979 1 155 . 1 . 1 27 27 ILE HD11 H 1 0.485 0.001 . . . . . . A 41 ILE HD11 . 34979 1 156 . 1 . 1 27 27 ILE HD12 H 1 0.485 0.001 . . . . . . A 41 ILE HD12 . 34979 1 157 . 1 . 1 27 27 ILE HD13 H 1 0.485 0.001 . . . . . . A 41 ILE HD13 . 34979 1 158 . 1 . 1 27 27 ILE CA C 13 60.352 0.000 . . . . . . A 41 ILE CA . 34979 1 159 . 1 . 1 27 27 ILE CD1 C 13 8.410 0.000 . . . . . . A 41 ILE CD1 . 34979 1 160 . 1 . 1 28 28 GLN H H 1 8.584 0.003 . . . . . . A 42 GLN H . 34979 1 161 . 1 . 1 28 28 GLN HA H 1 3.859 0.013 . . . . . . A 42 GLN HA . 34979 1 162 . 1 . 1 28 28 GLN HB2 H 1 2.012 0.139 . . . . . . A 42 GLN HB2 . 34979 1 163 . 1 . 1 28 28 GLN HB3 H 1 1.986 0.141 . . . . . . A 42 GLN HB3 . 34979 1 164 . 1 . 1 28 28 GLN HG2 H 1 2.671 0.001 . . . . . . A 42 GLN HG2 . 34979 1 165 . 1 . 1 28 28 GLN HG3 H 1 2.317 0.004 . . . . . . A 42 GLN HG3 . 34979 1 166 . 1 . 1 28 28 GLN CA C 13 56.937 0.121 . . . . . . A 42 GLN CA . 34979 1 167 . 1 . 1 28 28 GLN CB C 13 25.077 0.057 . . . . . . A 42 GLN CB . 34979 1 168 . 1 . 1 28 28 GLN CG C 13 32.374 0.000 . . . . . . A 42 GLN CG . 34979 1 169 . 1 . 1 28 28 GLN N N 15 115.607 0.033 . . . . . . A 42 GLN N . 34979 1 170 . 1 . 1 29 29 GLY H H 1 7.829 0.004 . . . . . . A 43 GLY H . 34979 1 171 . 1 . 1 29 29 GLY HA2 H 1 3.877 0.015 . . . . . . A 43 GLY HA2 . 34979 1 172 . 1 . 1 29 29 GLY HA3 H 1 3.809 0.020 . . . . . . A 43 GLY HA3 . 34979 1 173 . 1 . 1 29 29 GLY CA C 13 44.357 0.064 . . . . . . A 43 GLY CA . 34979 1 174 . 1 . 1 29 29 GLY N N 15 106.766 0.023 . . . . . . A 43 GLY N . 34979 1 175 . 1 . 1 30 30 LEU H H 1 7.506 0.002 . . . . . . A 44 LEU H . 34979 1 176 . 1 . 1 30 30 LEU HA H 1 4.446 0.005 . . . . . . A 44 LEU HA . 34979 1 177 . 1 . 1 30 30 LEU HB2 H 1 1.557 0.011 . . . . . . A 44 LEU HB2 . 34979 1 178 . 1 . 1 30 30 LEU HB3 H 1 1.766 0.000 . . . . . . A 44 LEU HB3 . 34979 1 179 . 1 . 1 30 30 LEU HG H 1 1.759 0.009 . . . . . . A 44 LEU HG . 34979 1 180 . 1 . 1 30 30 LEU HD11 H 1 0.694 0.007 . . . . . . A 44 LEU HD11 . 34979 1 181 . 1 . 1 30 30 LEU HD12 H 1 0.694 0.007 . . . . . . A 44 LEU HD12 . 34979 1 182 . 1 . 1 30 30 LEU HD13 H 1 0.694 0.007 . . . . . . A 44 LEU HD13 . 34979 1 183 . 1 . 1 30 30 LEU HD21 H 1 0.961 0.000 . . . . . . A 44 LEU HD21 . 34979 1 184 . 1 . 1 30 30 LEU HD22 H 1 0.961 0.000 . . . . . . A 44 LEU HD22 . 34979 1 185 . 1 . 1 30 30 LEU HD23 H 1 0.961 0.000 . . . . . . A 44 LEU HD23 . 34979 1 186 . 1 . 1 30 30 LEU CA C 13 54.042 0.082 . . . . . . A 44 LEU CA . 34979 1 187 . 1 . 1 30 30 LEU CB C 13 38.197 0.096 . . . . . . A 44 LEU CB . 34979 1 188 . 1 . 1 30 30 LEU CG C 13 24.715 0.000 . . . . . . A 44 LEU CG . 34979 1 189 . 1 . 1 30 30 LEU CD1 C 13 23.838 0.108 . . . . . . A 44 LEU CD1 . 34979 1 190 . 1 . 1 30 30 LEU CD2 C 13 21.952 0.000 . . . . . . A 44 LEU CD2 . 34979 1 191 . 1 . 1 30 30 LEU N N 15 123.680 0.029 . . . . . . A 44 LEU N . 34979 1 192 . 1 . 1 31 31 SER H H 1 8.800 0.003 . . . . . . A 45 SER H . 34979 1 193 . 1 . 1 31 31 SER HA H 1 3.931 0.000 . . . . . . A 45 SER HA . 34979 1 194 . 1 . 1 31 31 SER HB2 H 1 3.703 0.000 . 2 . . . . A 45 SER HB2 . 34979 1 195 . 1 . 1 31 31 SER HB3 H 1 3.703 0.000 . 2 . . . . A 45 SER HB3 . 34979 1 196 . 1 . 1 31 31 SER CA C 13 57.207 0.074 . . . . . . A 45 SER CA . 34979 1 197 . 1 . 1 31 31 SER CB C 13 61.035 0.026 . . . . . . A 45 SER CB . 34979 1 198 . 1 . 1 31 31 SER N N 15 118.133 0.028 . . . . . . A 45 SER N . 34979 1 199 . 1 . 1 32 32 SER H H 1 8.079 0.003 . . . . . . A 46 SER H . 34979 1 200 . 1 . 1 32 32 SER HA H 1 3.927 0.005 . . . . . . A 46 SER HA . 34979 1 201 . 1 . 1 32 32 SER CA C 13 59.682 0.048 . . . . . . A 46 SER CA . 34979 1 202 . 1 . 1 32 32 SER CB C 13 61.017 0.093 . . . . . . A 46 SER CB . 34979 1 203 . 1 . 1 32 32 SER N N 15 113.852 0.031 . . . . . . A 46 SER N . 34979 1 204 . 1 . 1 33 33 TRP H H 1 7.687 0.005 . . . . . . A 47 TRP H . 34979 1 205 . 1 . 1 33 33 TRP HA H 1 4.029 0.014 . . . . . . A 47 TRP HA . 34979 1 206 . 1 . 1 33 33 TRP HB2 H 1 3.261 0.016 . . . . . . A 47 TRP HB2 . 34979 1 207 . 1 . 1 33 33 TRP HB3 H 1 3.536 0.010 . . . . . . A 47 TRP HB3 . 34979 1 208 . 1 . 1 33 33 TRP HD1 H 1 7.213 0.004 . . . . . . A 47 TRP HD1 . 34979 1 209 . 1 . 1 33 33 TRP HE1 H 1 10.000 0.004 . . . . . . A 47 TRP HE1 . 34979 1 210 . 1 . 1 33 33 TRP HZ2 H 1 7.178 0.000 . . . . . . A 47 TRP HZ2 . 34979 1 211 . 1 . 1 33 33 TRP CA C 13 59.761 0.123 . . . . . . A 47 TRP CA . 34979 1 212 . 1 . 1 33 33 TRP CB C 13 26.053 0.103 . . . . . . A 47 TRP CB . 34979 1 213 . 1 . 1 33 33 TRP N N 15 123.168 0.014 . . . . . . A 47 TRP N . 34979 1 214 . 1 . 1 33 33 TRP NE1 N 15 130.014 0.010 . . . . . . A 47 TRP NE1 . 34979 1 215 . 1 . 1 34 34 CYS H H 1 8.773 0.004 . . . . . . A 48 CYS H . 34979 1 216 . 1 . 1 34 34 CYS HA H 1 3.754 0.104 . . . . . . A 48 CYS HA . 34979 1 217 . 1 . 1 34 34 CYS HB2 H 1 2.115 0.006 . . . . . . A 48 CYS HB2 . 34979 1 218 . 1 . 1 34 34 CYS HB3 H 1 2.862 0.516 . . . . . . A 48 CYS HB3 . 34979 1 219 . 1 . 1 34 34 CYS CA C 13 62.481 0.170 . . . . . . A 48 CYS CA . 34979 1 220 . 1 . 1 34 34 CYS CB C 13 23.716 0.057 . . . . . . A 48 CYS CB . 34979 1 221 . 1 . 1 34 34 CYS N N 15 118.910 0.031 . . . . . . A 48 CYS N . 34979 1 222 . 1 . 1 35 35 ILE H H 1 7.741 0.010 . . . . . . A 49 ILE H . 34979 1 223 . 1 . 1 35 35 ILE HA H 1 3.463 0.008 . . . . . . A 49 ILE HA . 34979 1 224 . 1 . 1 35 35 ILE HB H 1 1.754 0.012 . . . . . . A 49 ILE HB . 34979 1 225 . 1 . 1 35 35 ILE HG12 H 1 1.488 0.000 . 2 . . . . A 49 ILE HG12 . 34979 1 226 . 1 . 1 35 35 ILE HG13 H 1 1.488 0.000 . 2 . . . . A 49 ILE HG13 . 34979 1 227 . 1 . 1 35 35 ILE HD11 H 1 0.567 0.010 . . . . . . A 49 ILE HD11 . 34979 1 228 . 1 . 1 35 35 ILE HD12 H 1 0.567 0.010 . . . . . . A 49 ILE HD12 . 34979 1 229 . 1 . 1 35 35 ILE HD13 H 1 0.567 0.010 . . . . . . A 49 ILE HD13 . 34979 1 230 . 1 . 1 35 35 ILE CA C 13 62.778 0.056 . . . . . . A 49 ILE CA . 34979 1 231 . 1 . 1 35 35 ILE CB C 13 34.790 0.050 . . . . . . A 49 ILE CB . 34979 1 232 . 1 . 1 35 35 ILE CG1 C 13 28.721 0.000 . . . . . . A 49 ILE CG1 . 34979 1 233 . 1 . 1 35 35 ILE CG2 C 13 15.561 0.000 . . . . . . A 49 ILE CG2 . 34979 1 234 . 1 . 1 35 35 ILE CD1 C 13 10.230 0.021 . . . . . . A 49 ILE CD1 . 34979 1 235 . 1 . 1 35 35 ILE N N 15 117.791 0.060 . . . . . . A 49 ILE N . 34979 1 236 . 1 . 1 36 36 GLU H H 1 8.092 0.007 . . . . . . A 50 GLU H . 34979 1 237 . 1 . 1 36 36 GLU HA H 1 3.916 0.005 . . . . . . A 50 GLU HA . 34979 1 238 . 1 . 1 36 36 GLU HB2 H 1 1.832 0.019 . 2 . . . . A 50 GLU HB2 . 34979 1 239 . 1 . 1 36 36 GLU HB3 H 1 1.832 0.019 . 2 . . . . A 50 GLU HB3 . 34979 1 240 . 1 . 1 36 36 GLU HG2 H 1 2.129 0.000 . 2 . . . . A 50 GLU HG2 . 34979 1 241 . 1 . 1 36 36 GLU HG3 H 1 2.129 0.000 . 2 . . . . A 50 GLU HG3 . 34979 1 242 . 1 . 1 36 36 GLU CA C 13 56.179 0.094 . . . . . . A 50 GLU CA . 34979 1 243 . 1 . 1 36 36 GLU CB C 13 26.390 0.028 . . . . . . A 50 GLU CB . 34979 1 244 . 1 . 1 36 36 GLU CG C 13 33.378 0.000 . . . . . . A 50 GLU CG . 34979 1 245 . 1 . 1 36 36 GLU N N 15 121.711 0.065 . . . . . . A 50 GLU N . 34979 1 246 . 1 . 1 37 37 ASN H H 1 7.124 0.004 . . . . . . A 51 ASN H . 34979 1 247 . 1 . 1 37 37 ASN HA H 1 4.506 0.008 . . . . . . A 51 ASN HA . 34979 1 248 . 1 . 1 37 37 ASN HB2 H 1 1.566 0.000 . . . . . . A 51 ASN HB2 . 34979 1 249 . 1 . 1 37 37 ASN HB3 H 1 2.151 0.411 . . . . . . A 51 ASN HB3 . 34979 1 250 . 1 . 1 37 37 ASN HD21 H 1 5.999 0.004 . . . . . . A 51 ASN HD21 . 34979 1 251 . 1 . 1 37 37 ASN HD22 H 1 5.700 0.002 . . . . . . A 51 ASN HD22 . 34979 1 252 . 1 . 1 37 37 ASN CA C 13 51.228 0.163 . . . . . . A 51 ASN CA . 34979 1 253 . 1 . 1 37 37 ASN CB C 13 35.647 0.089 . . . . . . A 51 ASN CB . 34979 1 254 . 1 . 1 37 37 ASN N N 15 117.562 0.024 . . . . . . A 51 ASN N . 34979 1 255 . 1 . 1 38 38 LYS H H 1 6.782 0.002 . . . . . . A 52 LYS H . 34979 1 256 . 1 . 1 38 38 LYS HA H 1 3.927 0.002 . . . . . . A 52 LYS HA . 34979 1 257 . 1 . 1 38 38 LYS HB2 H 1 1.578 0.016 . 2 . . . . A 52 LYS HB2 . 34979 1 258 . 1 . 1 38 38 LYS HB3 H 1 1.578 0.016 . 2 . . . . A 52 LYS HB3 . 34979 1 259 . 1 . 1 38 38 LYS HE2 H 1 2.924 0.000 . 2 . . . . A 52 LYS HE2 . 34979 1 260 . 1 . 1 38 38 LYS HE3 H 1 2.924 0.000 . 2 . . . . A 52 LYS HE3 . 34979 1 261 . 1 . 1 38 38 LYS CA C 13 56.782 0.174 . . . . . . A 52 LYS CA . 34979 1 262 . 1 . 1 38 38 LYS CB C 13 29.540 0.065 . . . . . . A 52 LYS CB . 34979 1 263 . 1 . 1 38 38 LYS N N 15 116.160 0.037 . . . . . . A 52 LYS N . 34979 1 264 . 1 . 1 39 39 LYS H H 1 8.589 0.005 . . . . . . A 53 LYS H . 34979 1 265 . 1 . 1 39 39 LYS HA H 1 3.971 0.010 . . . . . . A 53 LYS HA . 34979 1 266 . 1 . 1 39 39 LYS HB2 H 1 1.135 0.000 . . . . . . A 53 LYS HB2 . 34979 1 267 . 1 . 1 39 39 LYS HB3 H 1 1.540 0.000 . . . . . . A 53 LYS HB3 . 34979 1 268 . 1 . 1 39 39 LYS CA C 13 56.258 0.195 . . . . . . A 53 LYS CA . 34979 1 269 . 1 . 1 39 39 LYS CB C 13 28.880 0.093 . . . . . . A 53 LYS CB . 34979 1 270 . 1 . 1 39 39 LYS CG C 13 20.996 0.000 . . . . . . A 53 LYS CG . 34979 1 271 . 1 . 1 39 39 LYS CD C 13 26.702 0.000 . . . . . . A 53 LYS CD . 34979 1 272 . 1 . 1 39 39 LYS CE C 13 39.032 0.000 . . . . . . A 53 LYS CE . 34979 1 273 . 1 . 1 39 39 LYS N N 15 123.029 0.022 . . . . . . A 53 LYS N . 34979 1 274 . 1 . 1 40 40 HIS H H 1 8.034 0.003 . . . . . . A 54 HIS H . 34979 1 275 . 1 . 1 40 40 HIS HA H 1 4.826 0.008 . . . . . . A 54 HIS HA . 34979 1 276 . 1 . 1 40 40 HIS HB2 H 1 2.804 0.000 . . . . . . A 54 HIS HB2 . 34979 1 277 . 1 . 1 40 40 HIS HB3 H 1 3.286 0.010 . . . . . . A 54 HIS HB3 . 34979 1 278 . 1 . 1 40 40 HIS CA C 13 51.706 0.096 . . . . . . A 54 HIS CA . 34979 1 279 . 1 . 1 40 40 HIS CB C 13 27.653 0.045 . . . . . . A 54 HIS CB . 34979 1 280 . 1 . 1 40 40 HIS N N 15 117.437 0.030 . . . . . . A 54 HIS N . 34979 1 281 . 1 . 1 41 41 HIS H H 1 7.426 0.003 . . . . . . A 55 HIS H . 34979 1 282 . 1 . 1 41 41 HIS HA H 1 3.727 0.011 . . . . . . A 55 HIS HA . 34979 1 283 . 1 . 1 41 41 HIS HB2 H 1 1.669 0.010 . . . . . . A 55 HIS HB2 . 34979 1 284 . 1 . 1 41 41 HIS HB3 H 1 2.323 0.000 . . . . . . A 55 HIS HB3 . 34979 1 285 . 1 . 1 41 41 HIS CA C 13 57.272 0.063 . . . . . . A 55 HIS CA . 34979 1 286 . 1 . 1 41 41 HIS CB C 13 26.900 0.000 . . . . . . A 55 HIS CB . 34979 1 287 . 1 . 1 41 41 HIS N N 15 119.356 0.038 . . . . . . A 55 HIS N . 34979 1 288 . 1 . 1 42 42 SER H H 1 6.822 0.010 . . . . . . A 56 SER H . 34979 1 289 . 1 . 1 42 42 SER HB2 H 1 3.723 0.000 . 2 . . . . A 56 SER HB2 . 34979 1 290 . 1 . 1 42 42 SER HB3 H 1 3.723 0.000 . 2 . . . . A 56 SER HB3 . 34979 1 291 . 1 . 1 42 42 SER CA C 13 59.311 0.000 . . . . . . A 56 SER CA . 34979 1 292 . 1 . 1 42 42 SER N N 15 115.497 0.019 . . . . . . A 56 SER N . 34979 1 293 . 1 . 1 43 43 THR HG21 H 1 1.257 0.000 . . . . . . A 57 THR HG21 . 34979 1 294 . 1 . 1 43 43 THR HG22 H 1 1.257 0.000 . . . . . . A 57 THR HG22 . 34979 1 295 . 1 . 1 43 43 THR HG23 H 1 1.257 0.000 . . . . . . A 57 THR HG23 . 34979 1 296 . 1 . 1 44 44 ILE H H 1 8.549 0.003 . . . . . . A 58 ILE H . 34979 1 297 . 1 . 1 44 44 ILE HA H 1 3.913 0.024 . . . . . . A 58 ILE HA . 34979 1 298 . 1 . 1 44 44 ILE HB H 1 2.108 0.000 . . . . . . A 58 ILE HB . 34979 1 299 . 1 . 1 44 44 ILE HG21 H 1 1.232 0.003 . . . . . . A 58 ILE HG21 . 34979 1 300 . 1 . 1 44 44 ILE HG22 H 1 1.232 0.003 . . . . . . A 58 ILE HG22 . 34979 1 301 . 1 . 1 44 44 ILE HG23 H 1 1.232 0.003 . . . . . . A 58 ILE HG23 . 34979 1 302 . 1 . 1 44 44 ILE HD11 H 1 0.930 0.014 . . . . . . A 58 ILE HD11 . 34979 1 303 . 1 . 1 44 44 ILE HD12 H 1 0.930 0.014 . . . . . . A 58 ILE HD12 . 34979 1 304 . 1 . 1 44 44 ILE HD13 H 1 0.930 0.014 . . . . . . A 58 ILE HD13 . 34979 1 305 . 1 . 1 44 44 ILE CG2 C 13 14.449 0.000 . . . . . . A 58 ILE CG2 . 34979 1 306 . 1 . 1 44 44 ILE CD1 C 13 12.701 0.000 . . . . . . A 58 ILE CD1 . 34979 1 307 . 1 . 1 44 44 ILE N N 15 124.084 0.017 . . . . . . A 58 ILE N . 34979 1 308 . 1 . 1 45 45 VAL H H 1 8.184 0.008 . . . . . . A 59 VAL H . 34979 1 309 . 1 . 1 45 45 VAL HA H 1 3.252 0.000 . . . . . . A 59 VAL HA . 34979 1 310 . 1 . 1 45 45 VAL HB H 1 1.727 0.004 . . . . . . A 59 VAL HB . 34979 1 311 . 1 . 1 45 45 VAL HG11 H 1 0.522 0.011 . . . . . . A 59 VAL HG11 . 34979 1 312 . 1 . 1 45 45 VAL HG12 H 1 0.522 0.011 . . . . . . A 59 VAL HG12 . 34979 1 313 . 1 . 1 45 45 VAL HG13 H 1 0.522 0.011 . . . . . . A 59 VAL HG13 . 34979 1 314 . 1 . 1 45 45 VAL HG21 H 1 0.023 0.017 . . . . . . A 59 VAL HG21 . 34979 1 315 . 1 . 1 45 45 VAL HG22 H 1 0.023 0.017 . . . . . . A 59 VAL HG22 . 34979 1 316 . 1 . 1 45 45 VAL HG23 H 1 0.023 0.017 . . . . . . A 59 VAL HG23 . 34979 1 317 . 1 . 1 45 45 VAL CA C 13 64.427 0.000 . . . . . . A 59 VAL CA . 34979 1 318 . 1 . 1 45 45 VAL CG1 C 13 19.673 0.025 . . . . . . A 59 VAL CG1 . 34979 1 319 . 1 . 1 45 45 VAL CG2 C 13 19.056 0.033 . . . . . . A 59 VAL CG2 . 34979 1 320 . 1 . 1 45 45 VAL N N 15 119.776 0.114 . . . . . . A 59 VAL N . 34979 1 321 . 1 . 1 46 46 TYR H H 1 8.091 0.003 . . . . . . A 60 TYR H . 34979 1 322 . 1 . 1 46 46 TYR HA H 1 4.040 0.014 . . . . . . A 60 TYR HA . 34979 1 323 . 1 . 1 46 46 TYR HB2 H 1 3.142 0.025 . 2 . . . . A 60 TYR HB2 . 34979 1 324 . 1 . 1 46 46 TYR HB3 H 1 3.142 0.025 . 2 . . . . A 60 TYR HB3 . 34979 1 325 . 1 . 1 46 46 TYR HD1 H 1 6.589 0.000 . 3 . . . . A 60 TYR HD1 . 34979 1 326 . 1 . 1 46 46 TYR HD2 H 1 6.589 0.000 . 3 . . . . A 60 TYR HD2 . 34979 1 327 . 1 . 1 46 46 TYR CA C 13 59.383 0.104 . . . . . . A 60 TYR CA . 34979 1 328 . 1 . 1 46 46 TYR CB C 13 35.486 0.045 . . . . . . A 60 TYR CB . 34979 1 329 . 1 . 1 46 46 TYR N N 15 120.143 0.049 . . . . . . A 60 TYR N . 34979 1 330 . 1 . 1 47 47 HIS H H 1 8.599 0.008 . . . . . . A 61 HIS H . 34979 1 331 . 1 . 1 47 47 HIS HD2 H 1 7.455 0.000 . . . . . . A 61 HIS HD2 . 34979 1 332 . 1 . 1 47 47 HIS N N 15 118.327 0.024 . . . . . . A 61 HIS N . 34979 1 333 . 1 . 1 48 48 TRP H H 1 8.927 0.003 . . . . . . A 62 TRP H . 34979 1 334 . 1 . 1 48 48 TRP HA H 1 3.735 0.000 . . . . . . A 62 TRP HA . 34979 1 335 . 1 . 1 48 48 TRP HB2 H 1 2.972 0.005 . . . . . . A 62 TRP HB2 . 34979 1 336 . 1 . 1 48 48 TRP HB3 H 1 3.243 0.005 . . . . . . A 62 TRP HB3 . 34979 1 337 . 1 . 1 48 48 TRP HE1 H 1 9.595 0.003 . . . . . . A 62 TRP HE1 . 34979 1 338 . 1 . 1 48 48 TRP HE3 H 1 7.355 0.000 . . . . . . A 62 TRP HE3 . 34979 1 339 . 1 . 1 48 48 TRP HZ3 H 1 6.962 0.000 . . . . . . A 62 TRP HZ3 . 34979 1 340 . 1 . 1 48 48 TRP CA C 13 60.287 0.144 . . . . . . A 62 TRP CA . 34979 1 341 . 1 . 1 48 48 TRP CB C 13 25.399 0.039 . . . . . . A 62 TRP CB . 34979 1 342 . 1 . 1 48 48 TRP N N 15 125.888 0.009 . . . . . . A 62 TRP N . 34979 1 343 . 1 . 1 48 48 TRP NE1 N 15 126.741 0.027 . . . . . . A 62 TRP NE1 . 34979 1 344 . 1 . 1 49 49 MET H H 1 8.315 0.006 . . . . . . A 63 MET H . 34979 1 345 . 1 . 1 49 49 MET HA H 1 3.952 0.008 . . . . . . A 63 MET HA . 34979 1 346 . 1 . 1 49 49 MET HB2 H 1 2.010 0.005 . 2 . . . . A 63 MET HB2 . 34979 1 347 . 1 . 1 49 49 MET HB3 H 1 2.010 0.005 . 2 . . . . A 63 MET HB3 . 34979 1 348 . 1 . 1 49 49 MET HG2 H 1 2.688 0.000 . . . . . . A 63 MET HG2 . 34979 1 349 . 1 . 1 49 49 MET HG3 H 1 2.398 0.000 . . . . . . A 63 MET HG3 . 34979 1 350 . 1 . 1 49 49 MET CA C 13 53.460 0.121 . . . . . . A 63 MET CA . 34979 1 351 . 1 . 1 49 49 MET CB C 13 28.575 0.154 . . . . . . A 63 MET CB . 34979 1 352 . 1 . 1 49 49 MET CG C 13 30.436 0.000 . . . . . . A 63 MET CG . 34979 1 353 . 1 . 1 49 49 MET N N 15 118.006 0.039 . . . . . . A 63 MET N . 34979 1 354 . 1 . 1 50 50 LYS H H 1 7.765 0.003 . . . . . . A 64 LYS H . 34979 1 355 . 1 . 1 50 50 LYS HA H 1 3.457 0.003 . . . . . . A 64 LYS HA . 34979 1 356 . 1 . 1 50 50 LYS HB2 H 1 1.262 0.002 . 2 . . . . A 64 LYS HB2 . 34979 1 357 . 1 . 1 50 50 LYS HB3 H 1 1.262 0.002 . 2 . . . . A 64 LYS HB3 . 34979 1 358 . 1 . 1 50 50 LYS HD2 H 1 1.763 0.000 . 2 . . . . A 64 LYS HD2 . 34979 1 359 . 1 . 1 50 50 LYS HD3 H 1 1.763 0.000 . 2 . . . . A 64 LYS HD3 . 34979 1 360 . 1 . 1 50 50 LYS HE2 H 1 3.242 0.000 . 2 . . . . A 64 LYS HE2 . 34979 1 361 . 1 . 1 50 50 LYS HE3 H 1 3.242 0.000 . 2 . . . . A 64 LYS HE3 . 34979 1 362 . 1 . 1 50 50 LYS CA C 13 56.499 0.135 . . . . . . A 64 LYS CA . 34979 1 363 . 1 . 1 50 50 LYS CB C 13 29.762 0.000 . . . . . . A 64 LYS CB . 34979 1 364 . 1 . 1 50 50 LYS N N 15 120.643 0.038 . . . . . . A 64 LYS N . 34979 1 365 . 1 . 1 51 51 TRP H H 1 7.871 0.006 . . . . . . A 65 TRP H . 34979 1 366 . 1 . 1 51 51 TRP HA H 1 3.737 0.007 . . . . . . A 65 TRP HA . 34979 1 367 . 1 . 1 51 51 TRP HB2 H 1 2.851 0.010 . 2 . . . . A 65 TRP HB2 . 34979 1 368 . 1 . 1 51 51 TRP HB3 H 1 2.851 0.010 . 2 . . . . A 65 TRP HB3 . 34979 1 369 . 1 . 1 51 51 TRP HE1 H 1 11.004 1.359 . . . . . . A 65 TRP HE1 . 34979 1 370 . 1 . 1 51 51 TRP HZ3 H 1 6.903 0.000 . . . . . . A 65 TRP HZ3 . 34979 1 371 . 1 . 1 51 51 TRP HH2 H 1 7.065 0.000 . . . . . . A 65 TRP HH2 . 34979 1 372 . 1 . 1 51 51 TRP CA C 13 58.629 0.139 . . . . . . A 65 TRP CA . 34979 1 373 . 1 . 1 51 51 TRP CB C 13 25.211 0.068 . . . . . . A 65 TRP CB . 34979 1 374 . 1 . 1 51 51 TRP N N 15 117.888 0.065 . . . . . . A 65 TRP N . 34979 1 375 . 1 . 1 51 51 TRP NE1 N 15 130.574 0.023 . . . . . . A 65 TRP NE1 . 34979 1 376 . 1 . 1 52 52 LEU H H 1 8.644 0.006 . . . . . . A 66 LEU H . 34979 1 377 . 1 . 1 52 52 LEU HA H 1 3.395 0.004 . . . . . . A 66 LEU HA . 34979 1 378 . 1 . 1 52 52 LEU HB2 H 1 1.079 0.397 . 2 . . . . A 66 LEU HB2 . 34979 1 379 . 1 . 1 52 52 LEU HB3 H 1 1.079 0.397 . 2 . . . . A 66 LEU HB3 . 34979 1 380 . 1 . 1 52 52 LEU HG H 1 1.021 0.000 . . . . . . A 66 LEU HG . 34979 1 381 . 1 . 1 52 52 LEU HD11 H 1 0.675 0.007 . . . . . . A 66 LEU HD11 . 34979 1 382 . 1 . 1 52 52 LEU HD12 H 1 0.675 0.007 . . . . . . A 66 LEU HD12 . 34979 1 383 . 1 . 1 52 52 LEU HD13 H 1 0.675 0.007 . . . . . . A 66 LEU HD13 . 34979 1 384 . 1 . 1 52 52 LEU HD21 H 1 0.330 0.000 . . . . . . A 66 LEU HD21 . 34979 1 385 . 1 . 1 52 52 LEU HD22 H 1 0.330 0.000 . . . . . . A 66 LEU HD22 . 34979 1 386 . 1 . 1 52 52 LEU HD23 H 1 0.330 0.000 . . . . . . A 66 LEU HD23 . 34979 1 387 . 1 . 1 52 52 LEU CA C 13 56.407 0.122 . . . . . . A 66 LEU CA . 34979 1 388 . 1 . 1 52 52 LEU CB C 13 38.622 0.070 . . . . . . A 66 LEU CB . 34979 1 389 . 1 . 1 52 52 LEU N N 15 127.590 0.033 . . . . . . A 66 LEU N . 34979 1 390 . 1 . 1 53 53 ARG H H 1 7.993 0.013 . . . . . . A 67 ARG H . 34979 1 391 . 1 . 1 53 53 ARG HA H 1 3.575 0.000 . . . . . . A 67 ARG HA . 34979 1 392 . 1 . 1 53 53 ARG HB2 H 1 1.514 0.013 . 2 . . . . A 67 ARG HB2 . 34979 1 393 . 1 . 1 53 53 ARG HB3 H 1 1.514 0.013 . 2 . . . . A 67 ARG HB3 . 34979 1 394 . 1 . 1 53 53 ARG HG3 H 1 1.345 0.000 . . . . . . A 67 ARG HG3 . 34979 1 395 . 1 . 1 53 53 ARG CA C 13 57.273 0.070 . . . . . . A 67 ARG CA . 34979 1 396 . 1 . 1 53 53 ARG CB C 13 27.666 0.053 . . . . . . A 67 ARG CB . 34979 1 397 . 1 . 1 53 53 ARG CG C 13 26.180 0.000 . . . . . . A 67 ARG CG . 34979 1 398 . 1 . 1 53 53 ARG CD C 13 40.618 0.000 . . . . . . A 67 ARG CD . 34979 1 399 . 1 . 1 53 53 ARG N N 15 114.939 0.045 . . . . . . A 67 ARG N . 34979 1 400 . 1 . 1 54 54 ARG H H 1 6.810 0.002 . . . . . . A 68 ARG H . 34979 1 401 . 1 . 1 54 54 ARG HA H 1 4.147 0.005 . . . . . . A 68 ARG HA . 34979 1 402 . 1 . 1 54 54 ARG HB2 H 1 1.495 0.026 . 2 . . . . A 68 ARG HB2 . 34979 1 403 . 1 . 1 54 54 ARG HB3 H 1 1.495 0.026 . 2 . . . . A 68 ARG HB3 . 34979 1 404 . 1 . 1 54 54 ARG CA C 13 53.548 0.096 . . . . . . A 68 ARG CA . 34979 1 405 . 1 . 1 54 54 ARG CB C 13 28.657 0.124 . . . . . . A 68 ARG CB . 34979 1 406 . 1 . 1 54 54 ARG CG C 13 22.993 0.000 . . . . . . A 68 ARG CG . 34979 1 407 . 1 . 1 54 54 ARG CD C 13 39.898 0.000 . . . . . . A 68 ARG CD . 34979 1 408 . 1 . 1 54 54 ARG N N 15 112.499 0.027 . . . . . . A 68 ARG N . 34979 1 409 . 1 . 1 55 55 SER H H 1 6.975 0.004 . . . . . . A 69 SER H . 34979 1 410 . 1 . 1 55 55 SER HA H 1 4.507 0.012 . . . . . . A 69 SER HA . 34979 1 411 . 1 . 1 55 55 SER HB2 H 1 3.693 0.010 . 2 . . . . A 69 SER HB2 . 34979 1 412 . 1 . 1 55 55 SER HB3 H 1 3.693 0.010 . 2 . . . . A 69 SER HB3 . 34979 1 413 . 1 . 1 55 55 SER CA C 13 57.140 0.147 . . . . . . A 69 SER CA . 34979 1 414 . 1 . 1 55 55 SER CB C 13 62.471 0.056 . . . . . . A 69 SER CB . 34979 1 415 . 1 . 1 55 55 SER N N 15 115.728 0.042 . . . . . . A 69 SER N . 34979 1 416 . 1 . 1 56 56 ALA H H 1 8.612 0.006 . . . . . . A 70 ALA H . 34979 1 417 . 1 . 1 56 56 ALA HA H 1 4.183 0.000 . . . . . . A 70 ALA HA . 34979 1 418 . 1 . 1 56 56 ALA HB1 H 1 1.442 0.014 . . . . . . A 70 ALA HB1 . 34979 1 419 . 1 . 1 56 56 ALA HB2 H 1 1.442 0.014 . . . . . . A 70 ALA HB2 . 34979 1 420 . 1 . 1 56 56 ALA HB3 H 1 1.442 0.014 . . . . . . A 70 ALA HB3 . 34979 1 421 . 1 . 1 56 56 ALA CA C 13 48.425 0.000 . . . . . . A 70 ALA CA . 34979 1 422 . 1 . 1 56 56 ALA CB C 13 16.925 0.000 . . . . . . A 70 ALA CB . 34979 1 423 . 1 . 1 56 56 ALA N N 15 123.433 0.045 . . . . . . A 70 ALA N . 34979 1 424 . 1 . 1 57 57 TYR H H 1 7.889 0.000 . . . . . . A 71 TYR H . 34979 1 425 . 1 . 1 57 57 TYR N N 15 116.664 0.000 . . . . . . A 71 TYR N . 34979 1 426 . 1 . 1 58 58 PRO HA H 1 4.089 0.007 . . . . . . A 72 PRO HA . 34979 1 427 . 1 . 1 58 58 PRO HB2 H 1 1.876 0.001 . . . . . . A 72 PRO HB2 . 34979 1 428 . 1 . 1 58 58 PRO HB3 H 1 2.306 0.013 . . . . . . A 72 PRO HB3 . 34979 1 429 . 1 . 1 58 58 PRO CA C 13 63.799 0.155 . . . . . . A 72 PRO CA . 34979 1 430 . 1 . 1 58 58 PRO CB C 13 27.789 0.048 . . . . . . A 72 PRO CB . 34979 1 431 . 1 . 1 58 58 PRO CG C 13 25.913 0.000 . . . . . . A 72 PRO CG . 34979 1 432 . 1 . 1 59 59 HIS H H 1 7.224 0.007 . . . . . . A 73 HIS H . 34979 1 433 . 1 . 1 59 59 HIS HA H 1 4.495 0.005 . . . . . . A 73 HIS HA . 34979 1 434 . 1 . 1 59 59 HIS HB2 H 1 3.064 0.011 . 2 . . . . A 73 HIS HB2 . 34979 1 435 . 1 . 1 59 59 HIS HB3 H 1 3.064 0.011 . 2 . . . . A 73 HIS HB3 . 34979 1 436 . 1 . 1 59 59 HIS CA C 13 56.463 0.000 . . . . . . A 73 HIS CA . 34979 1 437 . 1 . 1 59 59 HIS CB C 13 29.221 0.083 . . . . . . A 73 HIS CB . 34979 1 438 . 1 . 1 59 59 HIS N N 15 116.967 0.023 . . . . . . A 73 HIS N . 34979 1 439 . 1 . 1 60 60 ARG H H 1 8.289 0.005 . . . . . . A 74 ARG H . 34979 1 440 . 1 . 1 60 60 ARG HA H 1 3.664 0.000 . . . . . . A 74 ARG HA . 34979 1 441 . 1 . 1 60 60 ARG HB2 H 1 1.400 0.035 . 2 . . . . A 74 ARG HB2 . 34979 1 442 . 1 . 1 60 60 ARG HB3 H 1 1.400 0.035 . 2 . . . . A 74 ARG HB3 . 34979 1 443 . 1 . 1 60 60 ARG CA C 13 58.081 0.020 . . . . . . A 74 ARG CA . 34979 1 444 . 1 . 1 60 60 ARG CB C 13 27.513 0.117 . . . . . . A 74 ARG CB . 34979 1 445 . 1 . 1 60 60 ARG N N 15 117.728 0.029 . . . . . . A 74 ARG N . 34979 1 446 . 1 . 1 61 61 LEU H H 1 7.678 0.006 . . . . . . A 75 LEU H . 34979 1 447 . 1 . 1 61 61 LEU HA H 1 3.778 0.007 . . . . . . A 75 LEU HA . 34979 1 448 . 1 . 1 61 61 LEU HB2 H 1 1.974 0.001 . 2 . . . . A 75 LEU HB2 . 34979 1 449 . 1 . 1 61 61 LEU HB3 H 1 1.974 0.001 . 2 . . . . A 75 LEU HB3 . 34979 1 450 . 1 . 1 61 61 LEU HD11 H 1 0.920 0.038 . . . . . . A 75 LEU HD11 . 34979 1 451 . 1 . 1 61 61 LEU HD12 H 1 0.920 0.038 . . . . . . A 75 LEU HD12 . 34979 1 452 . 1 . 1 61 61 LEU HD13 H 1 0.920 0.038 . . . . . . A 75 LEU HD13 . 34979 1 453 . 1 . 1 61 61 LEU HD21 H 1 0.256 0.009 . . . . . . A 75 LEU HD21 . 34979 1 454 . 1 . 1 61 61 LEU HD22 H 1 0.256 0.009 . . . . . . A 75 LEU HD22 . 34979 1 455 . 1 . 1 61 61 LEU HD23 H 1 0.256 0.009 . . . . . . A 75 LEU HD23 . 34979 1 456 . 1 . 1 61 61 LEU CA C 13 55.386 0.121 . . . . . . A 75 LEU CA . 34979 1 457 . 1 . 1 61 61 LEU CB C 13 37.441 0.023 . . . . . . A 75 LEU CB . 34979 1 458 . 1 . 1 61 61 LEU CG C 13 23.982 0.000 . . . . . . A 75 LEU CG . 34979 1 459 . 1 . 1 61 61 LEU CD1 C 13 23.200 0.022 . . . . . . A 75 LEU CD1 . 34979 1 460 . 1 . 1 61 61 LEU CD2 C 13 19.922 0.032 . . . . . . A 75 LEU CD2 . 34979 1 461 . 1 . 1 61 61 LEU N N 15 118.153 0.016 . . . . . . A 75 LEU N . 34979 1 462 . 1 . 1 62 62 ASN H H 1 6.977 0.003 . . . . . . A 76 ASN H . 34979 1 463 . 1 . 1 62 62 ASN HA H 1 4.254 0.015 . . . . . . A 76 ASN HA . 34979 1 464 . 1 . 1 62 62 ASN HB2 H 1 2.110 0.000 . 2 . . . . A 76 ASN HB2 . 34979 1 465 . 1 . 1 62 62 ASN HB3 H 1 2.110 0.000 . 2 . . . . A 76 ASN HB3 . 34979 1 466 . 1 . 1 62 62 ASN CA C 13 53.851 0.000 . . . . . . A 76 ASN CA . 34979 1 467 . 1 . 1 62 62 ASN CB C 13 34.143 0.062 . . . . . . A 76 ASN CB . 34979 1 468 . 1 . 1 62 62 ASN N N 15 118.208 0.038 . . . . . . A 76 ASN N . 34979 1 469 . 1 . 1 63 63 LEU H H 1 8.008 0.003 . . . . . . A 77 LEU H . 34979 1 470 . 1 . 1 63 63 LEU HA H 1 3.921 0.002 . . . . . . A 77 LEU HA . 34979 1 471 . 1 . 1 63 63 LEU HB2 H 1 1.681 0.009 . 2 . . . . A 77 LEU HB2 . 34979 1 472 . 1 . 1 63 63 LEU HB3 H 1 1.681 0.009 . 2 . . . . A 77 LEU HB3 . 34979 1 473 . 1 . 1 63 63 LEU HG H 1 1.063 0.000 . . . . . . A 77 LEU HG . 34979 1 474 . 1 . 1 63 63 LEU HD11 H 1 0.344 0.000 . . . . . . A 77 LEU HD11 . 34979 1 475 . 1 . 1 63 63 LEU HD12 H 1 0.344 0.000 . . . . . . A 77 LEU HD12 . 34979 1 476 . 1 . 1 63 63 LEU HD13 H 1 0.344 0.000 . . . . . . A 77 LEU HD13 . 34979 1 477 . 1 . 1 63 63 LEU HD21 H 1 0.548 0.000 . . . . . . A 77 LEU HD21 . 34979 1 478 . 1 . 1 63 63 LEU HD22 H 1 0.548 0.000 . . . . . . A 77 LEU HD22 . 34979 1 479 . 1 . 1 63 63 LEU HD23 H 1 0.548 0.000 . . . . . . A 77 LEU HD23 . 34979 1 480 . 1 . 1 63 63 LEU CA C 13 55.220 0.000 . . . . . . A 77 LEU CA . 34979 1 481 . 1 . 1 63 63 LEU CB C 13 36.729 0.103 . . . . . . A 77 LEU CB . 34979 1 482 . 1 . 1 63 63 LEU CG C 13 24.029 0.000 . . . . . . A 77 LEU CG . 34979 1 483 . 1 . 1 63 63 LEU CD1 C 13 23.273 0.000 . . . . . . A 77 LEU CD1 . 34979 1 484 . 1 . 1 63 63 LEU CD2 C 13 19.718 0.000 . . . . . . A 77 LEU CD2 . 34979 1 485 . 1 . 1 63 63 LEU N N 15 118.715 0.030 . . . . . . A 77 LEU N . 34979 1 486 . 1 . 1 64 64 PHE H H 1 8.679 0.003 . . . . . . A 78 PHE H . 34979 1 487 . 1 . 1 64 64 PHE HA H 1 4.298 0.013 . . . . . . A 78 PHE HA . 34979 1 488 . 1 . 1 64 64 PHE HB2 H 1 2.630 0.005 . . . . . . A 78 PHE HB2 . 34979 1 489 . 1 . 1 64 64 PHE HB3 H 1 3.071 0.001 . . . . . . A 78 PHE HB3 . 34979 1 490 . 1 . 1 64 64 PHE HD1 H 1 7.029 0.000 . 3 . . . . A 78 PHE HD1 . 34979 1 491 . 1 . 1 64 64 PHE HD2 H 1 7.029 0.000 . 3 . . . . A 78 PHE HD2 . 34979 1 492 . 1 . 1 64 64 PHE HE1 H 1 6.085 0.000 . 3 . . . . A 78 PHE HE1 . 34979 1 493 . 1 . 1 64 64 PHE HE2 H 1 6.085 0.000 . 3 . . . . A 78 PHE HE2 . 34979 1 494 . 1 . 1 64 64 PHE CA C 13 61.007 0.083 . . . . . . A 78 PHE CA . 34979 1 495 . 1 . 1 64 64 PHE CB C 13 36.347 0.103 . . . . . . A 78 PHE CB . 34979 1 496 . 1 . 1 64 64 PHE N N 15 126.926 0.022 . . . . . . A 78 PHE N . 34979 1 497 . 1 . 1 65 65 TYR H H 1 8.784 0.002 . . . . . . A 79 TYR H . 34979 1 498 . 1 . 1 65 65 TYR HA H 1 4.412 0.073 . . . . . . A 79 TYR HA . 34979 1 499 . 1 . 1 65 65 TYR HB2 H 1 2.709 0.000 . . . . . . A 79 TYR HB2 . 34979 1 500 . 1 . 1 65 65 TYR HB3 H 1 3.236 0.000 . . . . . . A 79 TYR HB3 . 34979 1 501 . 1 . 1 65 65 TYR HD1 H 1 6.866 0.000 . 3 . . . . A 79 TYR HD1 . 34979 1 502 . 1 . 1 65 65 TYR HD2 H 1 6.866 0.000 . 3 . . . . A 79 TYR HD2 . 34979 1 503 . 1 . 1 65 65 TYR N N 15 121.471 0.024 . . . . . . A 79 TYR N . 34979 1 504 . 1 . 1 66 66 LEU H H 1 8.037 0.011 . . . . . . A 80 LEU H . 34979 1 505 . 1 . 1 66 66 LEU HA H 1 3.956 0.000 . . . . . . A 80 LEU HA . 34979 1 506 . 1 . 1 66 66 LEU HD11 H 1 1.034 0.002 . . . . . . A 80 LEU HD11 . 34979 1 507 . 1 . 1 66 66 LEU HD12 H 1 1.034 0.002 . . . . . . A 80 LEU HD12 . 34979 1 508 . 1 . 1 66 66 LEU HD13 H 1 1.034 0.002 . . . . . . A 80 LEU HD13 . 34979 1 509 . 1 . 1 66 66 LEU CA C 13 54.435 0.000 . . . . . . A 80 LEU CA . 34979 1 510 . 1 . 1 66 66 LEU CB C 13 37.480 0.000 . . . . . . A 80 LEU CB . 34979 1 511 . 1 . 1 66 66 LEU CG C 13 24.090 0.000 . . . . . . A 80 LEU CG . 34979 1 512 . 1 . 1 66 66 LEU CD1 C 13 22.102 0.058 . . . . . . A 80 LEU CD1 . 34979 1 513 . 1 . 1 66 66 LEU CD2 C 13 20.604 0.000 . . . . . . A 80 LEU CD2 . 34979 1 514 . 1 . 1 66 66 LEU N N 15 120.896 0.085 . . . . . . A 80 LEU N . 34979 1 515 . 1 . 1 67 67 ALA H H 1 8.192 0.011 . . . . . . A 81 ALA H . 34979 1 516 . 1 . 1 67 67 ALA HA H 1 2.960 0.019 . . . . . . A 81 ALA HA . 34979 1 517 . 1 . 1 67 67 ALA HB1 H 1 0.528 0.012 . . . . . . A 81 ALA HB1 . 34979 1 518 . 1 . 1 67 67 ALA HB2 H 1 0.528 0.012 . . . . . . A 81 ALA HB2 . 34979 1 519 . 1 . 1 67 67 ALA HB3 H 1 0.528 0.012 . . . . . . A 81 ALA HB3 . 34979 1 520 . 1 . 1 67 67 ALA CA C 13 52.704 0.101 . . . . . . A 81 ALA CA . 34979 1 521 . 1 . 1 67 67 ALA CB C 13 14.216 0.095 . . . . . . A 81 ALA CB . 34979 1 522 . 1 . 1 67 67 ALA N N 15 120.976 0.051 . . . . . . A 81 ALA N . 34979 1 523 . 1 . 1 68 68 ASN H H 1 8.872 0.006 . . . . . . A 82 ASN H . 34979 1 524 . 1 . 1 68 68 ASN HA H 1 4.453 0.000 . . . . . . A 82 ASN HA . 34979 1 525 . 1 . 1 68 68 ASN CA C 13 55.613 0.000 . . . . . . A 82 ASN CA . 34979 1 526 . 1 . 1 68 68 ASN CB C 13 37.741 0.000 . . . . . . A 82 ASN CB . 34979 1 527 . 1 . 1 68 68 ASN N N 15 112.601 0.026 . . . . . . A 82 ASN N . 34979 1 528 . 1 . 1 70 70 VAL H H 1 8.166 0.003 . . . . . . A 84 VAL H . 34979 1 529 . 1 . 1 70 70 VAL HA H 1 3.224 0.000 . . . . . . A 84 VAL HA . 34979 1 530 . 1 . 1 70 70 VAL HB H 1 1.553 0.000 . . . . . . A 84 VAL HB . 34979 1 531 . 1 . 1 70 70 VAL HG11 H 1 0.915 0.008 . . . . . . A 84 VAL HG11 . 34979 1 532 . 1 . 1 70 70 VAL HG12 H 1 0.915 0.008 . . . . . . A 84 VAL HG12 . 34979 1 533 . 1 . 1 70 70 VAL HG13 H 1 0.915 0.008 . . . . . . A 84 VAL HG13 . 34979 1 534 . 1 . 1 70 70 VAL HG21 H 1 0.001 0.001 . . . . . . A 84 VAL HG21 . 34979 1 535 . 1 . 1 70 70 VAL HG22 H 1 0.001 0.001 . . . . . . A 84 VAL HG22 . 34979 1 536 . 1 . 1 70 70 VAL HG23 H 1 0.001 0.001 . . . . . . A 84 VAL HG23 . 34979 1 537 . 1 . 1 70 70 VAL CA C 13 63.605 0.169 . . . . . . A 84 VAL CA . 34979 1 538 . 1 . 1 70 70 VAL CB C 13 29.366 0.000 . . . . . . A 84 VAL CB . 34979 1 539 . 1 . 1 70 70 VAL CG1 C 13 20.665 0.010 . . . . . . A 84 VAL CG1 . 34979 1 540 . 1 . 1 70 70 VAL CG2 C 13 18.157 0.076 . . . . . . A 84 VAL CG2 . 34979 1 541 . 1 . 1 70 70 VAL N N 15 118.140 0.031 . . . . . . A 84 VAL N . 34979 1 542 . 1 . 1 71 71 ILE H H 1 8.839 0.005 . . . . . . A 85 ILE H . 34979 1 543 . 1 . 1 71 71 ILE HG13 H 1 0.295 0.000 . . . . . . A 85 ILE HG13 . 34979 1 544 . 1 . 1 71 71 ILE HG21 H 1 -0.156 0.001 . . . . . . A 85 ILE HG21 . 34979 1 545 . 1 . 1 71 71 ILE HG22 H 1 -0.156 0.001 . . . . . . A 85 ILE HG22 . 34979 1 546 . 1 . 1 71 71 ILE HG23 H 1 -0.156 0.001 . . . . . . A 85 ILE HG23 . 34979 1 547 . 1 . 1 71 71 ILE HD11 H 1 0.001 0.013 . . . . . . A 85 ILE HD11 . 34979 1 548 . 1 . 1 71 71 ILE HD12 H 1 0.001 0.013 . . . . . . A 85 ILE HD12 . 34979 1 549 . 1 . 1 71 71 ILE HD13 H 1 0.001 0.013 . . . . . . A 85 ILE HD13 . 34979 1 550 . 1 . 1 71 71 ILE CA C 13 63.268 0.000 . . . . . . A 85 ILE CA . 34979 1 551 . 1 . 1 71 71 ILE CB C 13 35.324 0.000 . . . . . . A 85 ILE CB . 34979 1 552 . 1 . 1 71 71 ILE CG2 C 13 14.892 0.002 . . . . . . A 85 ILE CG2 . 34979 1 553 . 1 . 1 71 71 ILE CD1 C 13 11.995 0.000 . . . . . . A 85 ILE CD1 . 34979 1 554 . 1 . 1 71 71 ILE N N 15 118.767 0.046 . . . . . . A 85 ILE N . 34979 1 555 . 1 . 1 72 72 GLN H H 1 8.259 0.016 . . . . . . A 86 GLN H . 34979 1 556 . 1 . 1 72 72 GLN HB3 H 1 2.042 0.000 . . . . . . A 86 GLN HB3 . 34979 1 557 . 1 . 1 72 72 GLN CA C 13 59.548 0.000 . . . . . . A 86 GLN CA . 34979 1 558 . 1 . 1 72 72 GLN CB C 13 27.079 0.000 . . . . . . A 86 GLN CB . 34979 1 559 . 1 . 1 72 72 GLN N N 15 115.876 0.175 . . . . . . A 86 GLN N . 34979 1 560 . 1 . 1 73 73 ASN H H 1 7.759 0.024 . . . . . . A 87 ASN H . 34979 1 561 . 1 . 1 73 73 ASN HB2 H 1 2.320 0.000 . . . . . . A 87 ASN HB2 . 34979 1 562 . 1 . 1 73 73 ASN HB3 H 1 2.653 0.000 . . . . . . A 87 ASN HB3 . 34979 1 563 . 1 . 1 73 73 ASN HD21 H 1 7.155 0.042 . . . . . . A 87 ASN HD21 . 34979 1 564 . 1 . 1 73 73 ASN CA C 13 53.093 0.069 . . . . . . A 87 ASN CA . 34979 1 565 . 1 . 1 73 73 ASN CB C 13 36.719 0.053 . . . . . . A 87 ASN CB . 34979 1 566 . 1 . 1 73 73 ASN N N 15 114.168 0.120 . . . . . . A 87 ASN N . 34979 1 567 . 1 . 1 74 74 CYS H H 1 8.208 0.006 . . . . . . A 88 CYS H . 34979 1 568 . 1 . 1 74 74 CYS HA H 1 3.918 0.004 . . . . . . A 88 CYS HA . 34979 1 569 . 1 . 1 74 74 CYS HB2 H 1 3.129 0.009 . 2 . . . . A 88 CYS HB2 . 34979 1 570 . 1 . 1 74 74 CYS HB3 H 1 3.129 0.009 . 2 . . . . A 88 CYS HB3 . 34979 1 571 . 1 . 1 74 74 CYS CA C 13 58.587 0.135 . . . . . . A 88 CYS CA . 34979 1 572 . 1 . 1 74 74 CYS CB C 13 23.146 0.058 . . . . . . A 88 CYS CB . 34979 1 573 . 1 . 1 74 74 CYS N N 15 114.535 0.036 . . . . . . A 88 CYS N . 34979 1 574 . 1 . 1 75 75 LYS H H 1 6.623 0.003 . . . . . . A 89 LYS H . 34979 1 575 . 1 . 1 75 75 LYS HA H 1 3.923 0.000 . . . . . . A 89 LYS HA . 34979 1 576 . 1 . 1 75 75 LYS HB2 H 1 1.449 0.000 . . . . . . A 89 LYS HB2 . 34979 1 577 . 1 . 1 75 75 LYS HB3 H 1 1.970 0.000 . . . . . . A 89 LYS HB3 . 34979 1 578 . 1 . 1 75 75 LYS CA C 13 57.073 0.000 . . . . . . A 89 LYS CA . 34979 1 579 . 1 . 1 75 75 LYS CB C 13 30.047 0.000 . . . . . . A 89 LYS CB . 34979 1 580 . 1 . 1 75 75 LYS N N 15 124.432 0.039 . . . . . . A 89 LYS N . 34979 1 581 . 1 . 1 76 76 ARG HA H 1 4.139 0.006 . . . . . . A 90 ARG HA . 34979 1 582 . 1 . 1 76 76 ARG HB2 H 1 1.772 0.034 . 2 . . . . A 90 ARG HB2 . 34979 1 583 . 1 . 1 76 76 ARG HB3 H 1 1.772 0.034 . 2 . . . . A 90 ARG HB3 . 34979 1 584 . 1 . 1 76 76 ARG HG2 H 1 1.697 0.002 . 2 . . . . A 90 ARG HG2 . 34979 1 585 . 1 . 1 76 76 ARG HG3 H 1 1.697 0.002 . 2 . . . . A 90 ARG HG3 . 34979 1 586 . 1 . 1 76 76 ARG HD2 H 1 3.106 0.003 . 2 . . . . A 90 ARG HD2 . 34979 1 587 . 1 . 1 76 76 ARG HD3 H 1 3.106 0.003 . 2 . . . . A 90 ARG HD3 . 34979 1 588 . 1 . 1 76 76 ARG CA C 13 54.938 0.000 . . . . . . A 90 ARG CA . 34979 1 589 . 1 . 1 76 76 ARG CB C 13 26.479 0.000 . . . . . . A 90 ARG CB . 34979 1 590 . 1 . 1 76 76 ARG CG C 13 24.456 0.013 . . . . . . A 90 ARG CG . 34979 1 591 . 1 . 1 76 76 ARG CD C 13 40.563 0.020 . . . . . . A 90 ARG CD . 34979 1 592 . 1 . 1 77 77 LYS H H 1 6.740 0.003 . . . . . . A 91 LYS H . 34979 1 593 . 1 . 1 77 77 LYS HA H 1 4.327 0.003 . . . . . . A 91 LYS HA . 34979 1 594 . 1 . 1 77 77 LYS HB2 H 1 1.258 0.000 . . . . . . A 91 LYS HB2 . 34979 1 595 . 1 . 1 77 77 LYS HB3 H 1 2.053 0.006 . . . . . . A 91 LYS HB3 . 34979 1 596 . 1 . 1 77 77 LYS HG2 H 1 1.257 0.000 . 2 . . . . A 91 LYS HG2 . 34979 1 597 . 1 . 1 77 77 LYS HG3 H 1 1.257 0.000 . 2 . . . . A 91 LYS HG3 . 34979 1 598 . 1 . 1 77 77 LYS CA C 13 51.907 0.096 . . . . . . A 91 LYS CA . 34979 1 599 . 1 . 1 77 77 LYS CB C 13 29.316 0.066 . . . . . . A 91 LYS CB . 34979 1 600 . 1 . 1 77 77 LYS CG C 13 22.246 0.000 . . . . . . A 91 LYS CG . 34979 1 601 . 1 . 1 77 77 LYS CD C 13 26.185 0.000 . . . . . . A 91 LYS CD . 34979 1 602 . 1 . 1 77 77 LYS CE C 13 39.292 0.000 . . . . . . A 91 LYS CE . 34979 1 603 . 1 . 1 77 77 LYS N N 15 115.476 0.046 . . . . . . A 91 LYS N . 34979 1 604 . 1 . 1 78 78 ASN H H 1 7.728 0.003 . . . . . . A 92 ASN H . 34979 1 605 . 1 . 1 78 78 ASN HA H 1 4.392 0.003 . . . . . . A 92 ASN HA . 34979 1 606 . 1 . 1 78 78 ASN HB2 H 1 2.519 0.001 . . . . . . A 92 ASN HB2 . 34979 1 607 . 1 . 1 78 78 ASN HB3 H 1 3.050 0.012 . . . . . . A 92 ASN HB3 . 34979 1 608 . 1 . 1 78 78 ASN CA C 13 51.693 0.011 . . . . . . A 92 ASN CA . 34979 1 609 . 1 . 1 78 78 ASN CB C 13 33.460 0.079 . . . . . . A 92 ASN CB . 34979 1 610 . 1 . 1 78 78 ASN N N 15 114.574 0.044 . . . . . . A 92 ASN N . 34979 1 611 . 1 . 1 79 79 ALA H H 1 8.295 0.007 . . . . . . A 93 ALA H . 34979 1 612 . 1 . 1 79 79 ALA HA H 1 4.771 0.009 . . . . . . A 93 ALA HA . 34979 1 613 . 1 . 1 79 79 ALA HB1 H 1 1.313 0.011 . . . . . . A 93 ALA HB1 . 34979 1 614 . 1 . 1 79 79 ALA HB2 H 1 1.313 0.011 . . . . . . A 93 ALA HB2 . 34979 1 615 . 1 . 1 79 79 ALA HB3 H 1 1.313 0.011 . . . . . . A 93 ALA HB3 . 34979 1 616 . 1 . 1 79 79 ALA CA C 13 47.496 0.124 . . . . . . A 93 ALA CA . 34979 1 617 . 1 . 1 79 79 ALA CB C 13 17.935 0.054 . . . . . . A 93 ALA CB . 34979 1 618 . 1 . 1 79 79 ALA N N 15 120.010 0.031 . . . . . . A 93 ALA N . 34979 1 619 . 1 . 1 80 80 ILE H H 1 7.676 0.013 . . . . . . A 94 ILE H . 34979 1 620 . 1 . 1 80 80 ILE HA H 1 4.053 0.001 . . . . . . A 94 ILE HA . 34979 1 621 . 1 . 1 80 80 ILE HB H 1 1.874 0.000 . . . . . . A 94 ILE HB . 34979 1 622 . 1 . 1 80 80 ILE HG12 H 1 1.443 0.006 . . . . . . A 94 ILE HG12 . 34979 1 623 . 1 . 1 80 80 ILE HG21 H 1 0.764 0.003 . . . . . . A 94 ILE HG21 . 34979 1 624 . 1 . 1 80 80 ILE HG22 H 1 0.764 0.003 . . . . . . A 94 ILE HG22 . 34979 1 625 . 1 . 1 80 80 ILE HG23 H 1 0.764 0.003 . . . . . . A 94 ILE HG23 . 34979 1 626 . 1 . 1 80 80 ILE HD11 H 1 0.787 0.023 . . . . . . A 94 ILE HD11 . 34979 1 627 . 1 . 1 80 80 ILE HD12 H 1 0.787 0.023 . . . . . . A 94 ILE HD12 . 34979 1 628 . 1 . 1 80 80 ILE HD13 H 1 0.787 0.023 . . . . . . A 94 ILE HD13 . 34979 1 629 . 1 . 1 80 80 ILE CA C 13 60.129 0.134 . . . . . . A 94 ILE CA . 34979 1 630 . 1 . 1 80 80 ILE CB C 13 36.614 0.122 . . . . . . A 94 ILE CB . 34979 1 631 . 1 . 1 80 80 ILE CG1 C 13 26.968 0.000 . . . . . . A 94 ILE CG1 . 34979 1 632 . 1 . 1 80 80 ILE CG2 C 13 14.545 0.000 . . . . . . A 94 ILE CG2 . 34979 1 633 . 1 . 1 80 80 ILE CD1 C 13 11.426 0.014 . . . . . . A 94 ILE CD1 . 34979 1 634 . 1 . 1 80 80 ILE N N 15 121.313 0.029 . . . . . . A 94 ILE N . 34979 1 635 . 1 . 1 81 81 ILE H H 1 8.011 0.009 . . . . . . A 95 ILE H . 34979 1 636 . 1 . 1 81 81 ILE HA H 1 3.975 0.001 . . . . . . A 95 ILE HA . 34979 1 637 . 1 . 1 81 81 ILE HB H 1 1.436 0.012 . . . . . . A 95 ILE HB . 34979 1 638 . 1 . 1 81 81 ILE HG12 H 1 0.416 0.006 . . . . . . A 95 ILE HG12 . 34979 1 639 . 1 . 1 81 81 ILE HG13 H 1 0.070 0.007 . . . . . . A 95 ILE HG13 . 34979 1 640 . 1 . 1 81 81 ILE HG21 H 1 -0.029 0.007 . . . . . . A 95 ILE HG21 . 34979 1 641 . 1 . 1 81 81 ILE HG22 H 1 -0.029 0.007 . . . . . . A 95 ILE HG22 . 34979 1 642 . 1 . 1 81 81 ILE HG23 H 1 -0.029 0.007 . . . . . . A 95 ILE HG23 . 34979 1 643 . 1 . 1 81 81 ILE HD11 H 1 0.437 0.015 . . . . . . A 95 ILE HD11 . 34979 1 644 . 1 . 1 81 81 ILE HD12 H 1 0.437 0.015 . . . . . . A 95 ILE HD12 . 34979 1 645 . 1 . 1 81 81 ILE HD13 H 1 0.437 0.015 . . . . . . A 95 ILE HD13 . 34979 1 646 . 1 . 1 81 81 ILE CA C 13 58.496 0.126 . . . . . . A 95 ILE CA . 34979 1 647 . 1 . 1 81 81 ILE CB C 13 34.512 0.075 . . . . . . A 95 ILE CB . 34979 1 648 . 1 . 1 81 81 ILE CG1 C 13 24.917 0.027 . . . . . . A 95 ILE CG1 . 34979 1 649 . 1 . 1 81 81 ILE CG2 C 13 14.221 0.002 . . . . . . A 95 ILE CG2 . 34979 1 650 . 1 . 1 81 81 ILE CD1 C 13 11.444 0.026 . . . . . . A 95 ILE CD1 . 34979 1 651 . 1 . 1 81 81 ILE N N 15 124.168 0.079 . . . . . . A 95 ILE N . 34979 1 652 . 1 . 1 82 82 PHE H H 1 7.543 0.008 . . . . . . A 96 PHE H . 34979 1 653 . 1 . 1 82 82 PHE HA H 1 3.924 0.009 . . . . . . A 96 PHE HA . 34979 1 654 . 1 . 1 82 82 PHE HB2 H 1 2.816 0.017 . . . . . . A 96 PHE HB2 . 34979 1 655 . 1 . 1 82 82 PHE HB3 H 1 3.154 0.017 . . . . . . A 96 PHE HB3 . 34979 1 656 . 1 . 1 82 82 PHE HD1 H 1 7.304 0.002 . 3 . . . . A 96 PHE HD1 . 34979 1 657 . 1 . 1 82 82 PHE HD2 H 1 7.304 0.002 . 3 . . . . A 96 PHE HD2 . 34979 1 658 . 1 . 1 82 82 PHE HE1 H 1 7.120 0.000 . 3 . . . . A 96 PHE HE1 . 34979 1 659 . 1 . 1 82 82 PHE HE2 H 1 7.120 0.000 . 3 . . . . A 96 PHE HE2 . 34979 1 660 . 1 . 1 82 82 PHE CA C 13 61.390 0.098 . . . . . . A 96 PHE CA . 34979 1 661 . 1 . 1 82 82 PHE CB C 13 37.572 0.075 . . . . . . A 96 PHE CB . 34979 1 662 . 1 . 1 82 82 PHE N N 15 117.161 0.023 . . . . . . A 96 PHE N . 34979 1 663 . 1 . 1 83 83 ARG H H 1 8.357 0.006 . . . . . . A 97 ARG H . 34979 1 664 . 1 . 1 83 83 ARG HA H 1 3.933 0.007 . . . . . . A 97 ARG HA . 34979 1 665 . 1 . 1 83 83 ARG HB2 H 1 1.677 0.010 . . . . . . A 97 ARG HB2 . 34979 1 666 . 1 . 1 83 83 ARG HB3 H 1 1.830 0.016 . . . . . . A 97 ARG HB3 . 34979 1 667 . 1 . 1 83 83 ARG HG2 H 1 1.063 0.000 . 2 . . . . A 97 ARG HG2 . 34979 1 668 . 1 . 1 83 83 ARG HG3 H 1 1.063 0.000 . 2 . . . . A 97 ARG HG3 . 34979 1 669 . 1 . 1 83 83 ARG CA C 13 58.526 0.120 . . . . . . A 97 ARG CA . 34979 1 670 . 1 . 1 83 83 ARG CB C 13 26.099 0.017 . . . . . . A 97 ARG CB . 34979 1 671 . 1 . 1 83 83 ARG CG C 13 26.914 0.000 . . . . . . A 97 ARG CG . 34979 1 672 . 1 . 1 83 83 ARG CD C 13 40.936 0.000 . . . . . . A 97 ARG CD . 34979 1 673 . 1 . 1 83 83 ARG N N 15 117.405 0.018 . . . . . . A 97 ARG N . 34979 1 674 . 1 . 1 84 84 GLU H H 1 7.295 0.005 . . . . . . A 98 GLU H . 34979 1 675 . 1 . 1 84 84 GLU HA H 1 4.155 0.000 . . . . . . A 98 GLU HA . 34979 1 676 . 1 . 1 84 84 GLU HB2 H 1 2.038 0.007 . 2 . . . . A 98 GLU HB2 . 34979 1 677 . 1 . 1 84 84 GLU HB3 H 1 2.038 0.007 . 2 . . . . A 98 GLU HB3 . 34979 1 678 . 1 . 1 84 84 GLU CA C 13 56.145 0.116 . . . . . . A 98 GLU CA . 34979 1 679 . 1 . 1 84 84 GLU CB C 13 26.779 0.043 . . . . . . A 98 GLU CB . 34979 1 680 . 1 . 1 84 84 GLU CG C 13 33.444 0.000 . . . . . . A 98 GLU CG . 34979 1 681 . 1 . 1 84 84 GLU N N 15 121.110 0.044 . . . . . . A 98 GLU N . 34979 1 682 . 1 . 1 85 85 SER H H 1 8.268 0.009 . . . . . . A 99 SER H . 34979 1 683 . 1 . 1 85 85 SER HA H 1 4.173 0.000 . . . . . . A 99 SER HA . 34979 1 684 . 1 . 1 85 85 SER HB2 H 1 3.602 0.021 . 2 . . . . A 99 SER HB2 . 34979 1 685 . 1 . 1 85 85 SER HB3 H 1 3.602 0.021 . 2 . . . . A 99 SER HB3 . 34979 1 686 . 1 . 1 85 85 SER CA C 13 59.241 0.044 . . . . . . A 99 SER CA . 34979 1 687 . 1 . 1 85 85 SER N N 15 116.145 0.027 . . . . . . A 99 SER N . 34979 1 688 . 1 . 1 86 86 PHE H H 1 8.494 0.008 . . . . . . A 100 PHE H . 34979 1 689 . 1 . 1 86 86 PHE HA H 1 4.125 0.015 . . . . . . A 100 PHE HA . 34979 1 690 . 1 . 1 86 86 PHE HB2 H 1 2.572 0.019 . . . . . . A 100 PHE HB2 . 34979 1 691 . 1 . 1 86 86 PHE HB3 H 1 2.811 0.002 . . . . . . A 100 PHE HB3 . 34979 1 692 . 1 . 1 86 86 PHE HD1 H 1 6.710 0.004 . 3 . . . . A 100 PHE HD1 . 34979 1 693 . 1 . 1 86 86 PHE HD2 H 1 6.710 0.004 . 3 . . . . A 100 PHE HD2 . 34979 1 694 . 1 . 1 86 86 PHE CA C 13 59.850 0.113 . . . . . . A 100 PHE CA . 34979 1 695 . 1 . 1 86 86 PHE CB C 13 35.474 0.040 . . . . . . A 100 PHE CB . 34979 1 696 . 1 . 1 86 86 PHE N N 15 116.664 0.010 . . . . . . A 100 PHE N . 34979 1 697 . 1 . 1 87 87 ALA H H 1 7.456 0.006 . . . . . . A 101 ALA H . 34979 1 698 . 1 . 1 87 87 ALA HA H 1 3.613 0.001 . . . . . . A 101 ALA HA . 34979 1 699 . 1 . 1 87 87 ALA HB1 H 1 1.464 0.012 . . . . . . A 101 ALA HB1 . 34979 1 700 . 1 . 1 87 87 ALA HB2 H 1 1.464 0.012 . . . . . . A 101 ALA HB2 . 34979 1 701 . 1 . 1 87 87 ALA HB3 H 1 1.464 0.012 . . . . . . A 101 ALA HB3 . 34979 1 702 . 1 . 1 87 87 ALA CA C 13 53.252 0.112 . . . . . . A 101 ALA CA . 34979 1 703 . 1 . 1 87 87 ALA CB C 13 15.251 0.071 . . . . . . A 101 ALA CB . 34979 1 704 . 1 . 1 87 87 ALA N N 15 120.655 0.030 . . . . . . A 101 ALA N . 34979 1 705 . 1 . 1 88 88 ASP H H 1 6.881 0.003 . . . . . . A 102 ASP H . 34979 1 706 . 1 . 1 88 88 ASP HA H 1 4.312 0.015 . . . . . . A 102 ASP HA . 34979 1 707 . 1 . 1 88 88 ASP HB2 H 1 2.634 0.008 . 2 . . . . A 102 ASP HB2 . 34979 1 708 . 1 . 1 88 88 ASP HB3 H 1 2.634 0.008 . 2 . . . . A 102 ASP HB3 . 34979 1 709 . 1 . 1 88 88 ASP CA C 13 54.481 0.143 . . . . . . A 102 ASP CA . 34979 1 710 . 1 . 1 88 88 ASP CB C 13 38.944 0.070 . . . . . . A 102 ASP CB . 34979 1 711 . 1 . 1 88 88 ASP N N 15 112.618 0.022 . . . . . . A 102 ASP N . 34979 1 712 . 1 . 1 89 89 VAL H H 1 7.143 0.003 . . . . . . A 103 VAL H . 34979 1 713 . 1 . 1 89 89 VAL HA H 1 4.771 0.002 . . . . . . A 103 VAL HA . 34979 1 714 . 1 . 1 89 89 VAL HB H 1 2.756 0.012 . . . . . . A 103 VAL HB . 34979 1 715 . 1 . 1 89 89 VAL HG11 H 1 0.919 0.045 . . . . . . A 103 VAL HG11 . 34979 1 716 . 1 . 1 89 89 VAL HG12 H 1 0.919 0.045 . . . . . . A 103 VAL HG12 . 34979 1 717 . 1 . 1 89 89 VAL HG13 H 1 0.919 0.045 . . . . . . A 103 VAL HG13 . 34979 1 718 . 1 . 1 89 89 VAL HG21 H 1 1.014 0.000 . . . . . . A 103 VAL HG21 . 34979 1 719 . 1 . 1 89 89 VAL HG22 H 1 1.014 0.000 . . . . . . A 103 VAL HG22 . 34979 1 720 . 1 . 1 89 89 VAL HG23 H 1 1.014 0.000 . . . . . . A 103 VAL HG23 . 34979 1 721 . 1 . 1 89 89 VAL CA C 13 58.103 0.129 . . . . . . A 103 VAL CA . 34979 1 722 . 1 . 1 89 89 VAL CB C 13 30.006 0.050 . . . . . . A 103 VAL CB . 34979 1 723 . 1 . 1 89 89 VAL CG1 C 13 18.900 0.011 . . . . . . A 103 VAL CG1 . 34979 1 724 . 1 . 1 89 89 VAL CG2 C 13 17.328 0.019 . . . . . . A 103 VAL CG2 . 34979 1 725 . 1 . 1 89 89 VAL N N 15 107.143 0.020 . . . . . . A 103 VAL N . 34979 1 726 . 1 . 1 90 90 LEU H H 1 7.552 0.002 . . . . . . A 104 LEU H . 34979 1 727 . 1 . 1 90 90 LEU HA H 1 4.288 0.002 . . . . . . A 104 LEU HA . 34979 1 728 . 1 . 1 90 90 LEU HD11 H 1 0.992 0.007 . . . . . . A 104 LEU HD11 . 34979 1 729 . 1 . 1 90 90 LEU HD12 H 1 0.992 0.007 . . . . . . A 104 LEU HD12 . 34979 1 730 . 1 . 1 90 90 LEU HD13 H 1 0.992 0.007 . . . . . . A 104 LEU HD13 . 34979 1 731 . 1 . 1 90 90 LEU HD21 H 1 0.403 0.014 . . . . . . A 104 LEU HD21 . 34979 1 732 . 1 . 1 90 90 LEU HD22 H 1 0.403 0.014 . . . . . . A 104 LEU HD22 . 34979 1 733 . 1 . 1 90 90 LEU HD23 H 1 0.403 0.014 . . . . . . A 104 LEU HD23 . 34979 1 734 . 1 . 1 90 90 LEU CA C 13 56.857 0.000 . . . . . . A 104 LEU CA . 34979 1 735 . 1 . 1 90 90 LEU CB C 13 38.482 0.000 . . . . . . A 104 LEU CB . 34979 1 736 . 1 . 1 90 90 LEU CD1 C 13 20.769 0.000 . . . . . . A 104 LEU CD1 . 34979 1 737 . 1 . 1 90 90 LEU CD2 C 13 19.989 0.004 . . . . . . A 104 LEU CD2 . 34979 1 738 . 1 . 1 90 90 LEU N N 15 122.869 0.030 . . . . . . A 104 LEU N . 34979 1 739 . 1 . 1 91 91 PRO HA H 1 3.885 0.000 . . . . . . A 105 PRO HA . 34979 1 740 . 1 . 1 91 91 PRO HB2 H 1 1.752 0.000 . . . . . . A 105 PRO HB2 . 34979 1 741 . 1 . 1 91 91 PRO HB3 H 1 2.124 0.000 . . . . . . A 105 PRO HB3 . 34979 1 742 . 1 . 1 91 91 PRO HD2 H 1 3.491 0.010 . 2 . . . . A 105 PRO HD2 . 34979 1 743 . 1 . 1 91 91 PRO HD3 H 1 3.491 0.010 . 2 . . . . A 105 PRO HD3 . 34979 1 744 . 1 . 1 91 91 PRO CA C 13 64.311 0.073 . . . . . . A 105 PRO CA . 34979 1 745 . 1 . 1 91 91 PRO CB C 13 27.915 0.034 . . . . . . A 105 PRO CB . 34979 1 746 . 1 . 1 91 91 PRO CG C 13 26.062 0.000 . . . . . . A 105 PRO CG . 34979 1 747 . 1 . 1 92 92 GLU H H 1 7.472 0.007 . . . . . . A 106 GLU H . 34979 1 748 . 1 . 1 92 92 GLU HA H 1 3.868 0.000 . . . . . . A 106 GLU HA . 34979 1 749 . 1 . 1 92 92 GLU HB2 H 1 1.940 0.003 . 2 . . . . A 106 GLU HB2 . 34979 1 750 . 1 . 1 92 92 GLU HB3 H 1 1.940 0.003 . 2 . . . . A 106 GLU HB3 . 34979 1 751 . 1 . 1 92 92 GLU HG2 H 1 2.258 0.004 . . . . . . A 106 GLU HG2 . 34979 1 752 . 1 . 1 92 92 GLU HG3 H 1 1.917 0.019 . . . . . . A 106 GLU HG3 . 34979 1 753 . 1 . 1 92 92 GLU CA C 13 56.391 0.120 . . . . . . A 106 GLU CA . 34979 1 754 . 1 . 1 92 92 GLU CB C 13 26.286 0.019 . . . . . . A 106 GLU CB . 34979 1 755 . 1 . 1 92 92 GLU CG C 13 33.566 0.000 . . . . . . A 106 GLU CG . 34979 1 756 . 1 . 1 92 92 GLU N N 15 118.130 0.037 . . . . . . A 106 GLU N . 34979 1 757 . 1 . 1 93 93 ALA H H 1 8.464 0.004 . . . . . . A 107 ALA H . 34979 1 758 . 1 . 1 93 93 ALA HA H 1 3.851 0.009 . . . . . . A 107 ALA HA . 34979 1 759 . 1 . 1 93 93 ALA HB1 H 1 1.728 0.015 . . . . . . A 107 ALA HB1 . 34979 1 760 . 1 . 1 93 93 ALA HB2 H 1 1.728 0.015 . . . . . . A 107 ALA HB2 . 34979 1 761 . 1 . 1 93 93 ALA HB3 H 1 1.728 0.015 . . . . . . A 107 ALA HB3 . 34979 1 762 . 1 . 1 93 93 ALA CA C 13 52.601 0.132 . . . . . . A 107 ALA CA . 34979 1 763 . 1 . 1 93 93 ALA CB C 13 17.059 0.088 . . . . . . A 107 ALA CB . 34979 1 764 . 1 . 1 93 93 ALA N N 15 121.357 0.023 . . . . . . A 107 ALA N . 34979 1 765 . 1 . 1 94 94 ALA H H 1 8.954 0.006 . . . . . . A 108 ALA H . 34979 1 766 . 1 . 1 94 94 ALA HA H 1 3.918 0.030 . . . . . . A 108 ALA HA . 34979 1 767 . 1 . 1 94 94 ALA HB1 H 1 1.500 0.011 . . . . . . A 108 ALA HB1 . 34979 1 768 . 1 . 1 94 94 ALA HB2 H 1 1.500 0.011 . . . . . . A 108 ALA HB2 . 34979 1 769 . 1 . 1 94 94 ALA HB3 H 1 1.500 0.011 . . . . . . A 108 ALA HB3 . 34979 1 770 . 1 . 1 94 94 ALA CA C 13 51.736 0.162 . . . . . . A 108 ALA CA . 34979 1 771 . 1 . 1 94 94 ALA CB C 13 16.048 0.063 . . . . . . A 108 ALA CB . 34979 1 772 . 1 . 1 94 94 ALA N N 15 118.825 0.008 . . . . . . A 108 ALA N . 34979 1 773 . 1 . 1 95 95 ALA H H 1 6.893 0.006 . . . . . . A 109 ALA H . 34979 1 774 . 1 . 1 95 95 ALA HA H 1 4.104 0.030 . . . . . . A 109 ALA HA . 34979 1 775 . 1 . 1 95 95 ALA HB1 H 1 1.458 0.004 . . . . . . A 109 ALA HB1 . 34979 1 776 . 1 . 1 95 95 ALA HB2 H 1 1.458 0.004 . . . . . . A 109 ALA HB2 . 34979 1 777 . 1 . 1 95 95 ALA HB3 H 1 1.458 0.004 . . . . . . A 109 ALA HB3 . 34979 1 778 . 1 . 1 95 95 ALA CA C 13 50.448 0.112 . . . . . . A 109 ALA CA . 34979 1 779 . 1 . 1 95 95 ALA CB C 13 15.508 0.080 . . . . . . A 109 ALA CB . 34979 1 780 . 1 . 1 95 95 ALA N N 15 114.663 0.057 . . . . . . A 109 ALA N . 34979 1 781 . 1 . 1 96 96 LEU H H 1 7.590 0.014 . . . . . . A 110 LEU H . 34979 1 782 . 1 . 1 96 96 LEU HA H 1 4.409 0.001 . . . . . . A 110 LEU HA . 34979 1 783 . 1 . 1 96 96 LEU HB2 H 1 1.793 0.326 . . . . . . A 110 LEU HB2 . 34979 1 784 . 1 . 1 96 96 LEU HB3 H 1 2.066 0.000 . . . . . . A 110 LEU HB3 . 34979 1 785 . 1 . 1 96 96 LEU HG H 1 1.786 0.000 . . . . . . A 110 LEU HG . 34979 1 786 . 1 . 1 96 96 LEU HD11 H 1 0.790 0.001 . . . . . . A 110 LEU HD11 . 34979 1 787 . 1 . 1 96 96 LEU HD12 H 1 0.790 0.001 . . . . . . A 110 LEU HD12 . 34979 1 788 . 1 . 1 96 96 LEU HD13 H 1 0.790 0.001 . . . . . . A 110 LEU HD13 . 34979 1 789 . 1 . 1 96 96 LEU CA C 13 52.286 0.119 . . . . . . A 110 LEU CA . 34979 1 790 . 1 . 1 96 96 LEU CB C 13 38.923 0.027 . . . . . . A 110 LEU CB . 34979 1 791 . 1 . 1 96 96 LEU CG C 13 24.055 0.000 . . . . . . A 110 LEU CG . 34979 1 792 . 1 . 1 96 96 LEU CD1 C 13 19.751 0.056 . . . . . . A 110 LEU CD1 . 34979 1 793 . 1 . 1 96 96 LEU CD2 C 13 18.530 0.000 . . . . . . A 110 LEU CD2 . 34979 1 794 . 1 . 1 96 96 LEU N N 15 117.029 0.022 . . . . . . A 110 LEU N . 34979 1 795 . 1 . 1 97 97 VAL H H 1 7.182 0.006 . . . . . . A 111 VAL H . 34979 1 796 . 1 . 1 97 97 VAL HA H 1 4.418 0.012 . . . . . . A 111 VAL HA . 34979 1 797 . 1 . 1 97 97 VAL HB H 1 2.206 0.007 . . . . . . A 111 VAL HB . 34979 1 798 . 1 . 1 97 97 VAL HG11 H 1 0.602 0.011 . . . . . . A 111 VAL HG11 . 34979 1 799 . 1 . 1 97 97 VAL HG12 H 1 0.602 0.011 . . . . . . A 111 VAL HG12 . 34979 1 800 . 1 . 1 97 97 VAL HG13 H 1 0.602 0.011 . . . . . . A 111 VAL HG13 . 34979 1 801 . 1 . 1 97 97 VAL HG21 H 1 0.509 0.014 . . . . . . A 111 VAL HG21 . 34979 1 802 . 1 . 1 97 97 VAL HG22 H 1 0.509 0.014 . . . . . . A 111 VAL HG22 . 34979 1 803 . 1 . 1 97 97 VAL HG23 H 1 0.509 0.014 . . . . . . A 111 VAL HG23 . 34979 1 804 . 1 . 1 97 97 VAL CA C 13 57.025 0.082 . . . . . . A 111 VAL CA . 34979 1 805 . 1 . 1 97 97 VAL CB C 13 27.269 0.049 . . . . . . A 111 VAL CB . 34979 1 806 . 1 . 1 97 97 VAL CG1 C 13 21.078 0.007 . . . . . . A 111 VAL CG1 . 34979 1 807 . 1 . 1 97 97 VAL CG2 C 13 17.073 0.020 . . . . . . A 111 VAL CG2 . 34979 1 808 . 1 . 1 97 97 VAL N N 15 111.941 0.056 . . . . . . A 111 VAL N . 34979 1 809 . 1 . 1 98 98 LYS H H 1 7.185 0.007 . . . . . . A 112 LYS H . 34979 1 810 . 1 . 1 98 98 LYS HA H 1 4.028 0.004 . . . . . . A 112 LYS HA . 34979 1 811 . 1 . 1 98 98 LYS HB2 H 1 1.688 0.004 . 2 . . . . A 112 LYS HB2 . 34979 1 812 . 1 . 1 98 98 LYS HB3 H 1 1.688 0.004 . 2 . . . . A 112 LYS HB3 . 34979 1 813 . 1 . 1 98 98 LYS HG2 H 1 1.510 0.000 . . . . . . A 112 LYS HG2 . 34979 1 814 . 1 . 1 98 98 LYS HG3 H 1 1.353 0.000 . . . . . . A 112 LYS HG3 . 34979 1 815 . 1 . 1 98 98 LYS HE2 H 1 2.943 0.000 . 2 . . . . A 112 LYS HE2 . 34979 1 816 . 1 . 1 98 98 LYS HE3 H 1 2.943 0.000 . 2 . . . . A 112 LYS HE3 . 34979 1 817 . 1 . 1 98 98 LYS CA C 13 53.673 0.068 . . . . . . A 112 LYS CA . 34979 1 818 . 1 . 1 98 98 LYS CB C 13 30.126 0.100 . . . . . . A 112 LYS CB . 34979 1 819 . 1 . 1 98 98 LYS CG C 13 21.445 0.000 . . . . . . A 112 LYS CG . 34979 1 820 . 1 . 1 98 98 LYS CD C 13 27.184 0.000 . . . . . . A 112 LYS CD . 34979 1 821 . 1 . 1 98 98 LYS CE C 13 39.215 0.000 . . . . . . A 112 LYS CE . 34979 1 822 . 1 . 1 98 98 LYS N N 15 114.186 0.046 . . . . . . A 112 LYS N . 34979 1 823 . 1 . 1 99 99 ASP H H 1 6.439 0.001 . . . . . . A 113 ASP H . 34979 1 824 . 1 . 1 99 99 ASP HA H 1 4.373 0.000 . . . . . . A 113 ASP HA . 34979 1 825 . 1 . 1 99 99 ASP HB2 H 1 1.164 0.000 . . . . . . A 113 ASP HB2 . 34979 1 826 . 1 . 1 99 99 ASP HB3 H 1 1.483 0.000 . . . . . . A 113 ASP HB3 . 34979 1 827 . 1 . 1 99 99 ASP CA C 13 49.919 0.000 . . . . . . A 113 ASP CA . 34979 1 828 . 1 . 1 99 99 ASP CB C 13 40.380 0.000 . . . . . . A 113 ASP CB . 34979 1 829 . 1 . 1 99 99 ASP N N 15 119.982 0.046 . . . . . . A 113 ASP N . 34979 1 830 . 1 . 1 100 100 PRO HA H 1 4.440 0.016 . . . . . . A 114 PRO HA . 34979 1 831 . 1 . 1 100 100 PRO HB2 H 1 1.814 0.000 . . . . . . A 114 PRO HB2 . 34979 1 832 . 1 . 1 100 100 PRO HB3 H 1 2.205 0.003 . . . . . . A 114 PRO HB3 . 34979 1 833 . 1 . 1 100 100 PRO HD3 H 1 3.462 0.000 . . . . . . A 114 PRO HD3 . 34979 1 834 . 1 . 1 100 100 PRO CA C 13 61.898 0.000 . . . . . . A 114 PRO CA . 34979 1 835 . 1 . 1 100 100 PRO CB C 13 28.996 0.040 . . . . . . A 114 PRO CB . 34979 1 836 . 1 . 1 100 100 PRO CG C 13 24.547 0.000 . . . . . . A 114 PRO CG . 34979 1 837 . 1 . 1 100 100 PRO CD C 13 48.768 0.000 . . . . . . A 114 PRO CD . 34979 1 838 . 1 . 1 101 101 SER H H 1 8.364 0.008 . . . . . . A 115 SER H . 34979 1 839 . 1 . 1 101 101 SER CA C 13 58.620 0.061 . . . . . . A 115 SER CA . 34979 1 840 . 1 . 1 101 101 SER CB C 13 59.891 0.036 . . . . . . A 115 SER CB . 34979 1 841 . 1 . 1 101 101 SER N N 15 114.788 0.051 . . . . . . A 115 SER N . 34979 1 842 . 1 . 1 102 102 VAL H H 1 7.384 0.002 . . . . . . A 116 VAL H . 34979 1 843 . 1 . 1 102 102 VAL HA H 1 4.488 0.020 . . . . . . A 116 VAL HA . 34979 1 844 . 1 . 1 102 102 VAL HB H 1 1.993 0.012 . . . . . . A 116 VAL HB . 34979 1 845 . 1 . 1 102 102 VAL HG11 H 1 0.765 0.005 . . . . . . A 116 VAL HG11 . 34979 1 846 . 1 . 1 102 102 VAL HG12 H 1 0.765 0.005 . . . . . . A 116 VAL HG12 . 34979 1 847 . 1 . 1 102 102 VAL HG13 H 1 0.765 0.005 . . . . . . A 116 VAL HG13 . 34979 1 848 . 1 . 1 102 102 VAL HG21 H 1 0.597 0.011 . . . . . . A 116 VAL HG21 . 34979 1 849 . 1 . 1 102 102 VAL HG22 H 1 0.597 0.011 . . . . . . A 116 VAL HG22 . 34979 1 850 . 1 . 1 102 102 VAL HG23 H 1 0.597 0.011 . . . . . . A 116 VAL HG23 . 34979 1 851 . 1 . 1 102 102 VAL CA C 13 59.006 0.031 . . . . . . A 116 VAL CA . 34979 1 852 . 1 . 1 102 102 VAL CB C 13 32.309 0.039 . . . . . . A 116 VAL CB . 34979 1 853 . 1 . 1 102 102 VAL CG1 C 13 19.472 0.000 . . . . . . A 116 VAL CG1 . 34979 1 854 . 1 . 1 102 102 VAL CG2 C 13 15.631 0.028 . . . . . . A 116 VAL CG2 . 34979 1 855 . 1 . 1 102 102 VAL N N 15 111.675 0.019 . . . . . . A 116 VAL N . 34979 1 856 . 1 . 1 103 103 SER H H 1 8.333 0.002 . . . . . . A 117 SER H . 34979 1 857 . 1 . 1 103 103 SER HA H 1 3.798 0.000 . . . . . . A 117 SER HA . 34979 1 858 . 1 . 1 103 103 SER HB2 H 1 3.689 0.009 . 2 . . . . A 117 SER HB2 . 34979 1 859 . 1 . 1 103 103 SER HB3 H 1 3.689 0.009 . 2 . . . . A 117 SER HB3 . 34979 1 860 . 1 . 1 103 103 SER CA C 13 59.273 0.000 . . . . . . A 117 SER CA . 34979 1 861 . 1 . 1 103 103 SER N N 15 119.113 0.027 . . . . . . A 117 SER N . 34979 1 862 . 1 . 1 104 104 LYS H H 1 8.135 0.009 . . . . . . A 118 LYS H . 34979 1 863 . 1 . 1 104 104 LYS HA H 1 3.939 0.006 . . . . . . A 118 LYS HA . 34979 1 864 . 1 . 1 104 104 LYS HB2 H 1 1.686 0.021 . 2 . . . . A 118 LYS HB2 . 34979 1 865 . 1 . 1 104 104 LYS HB3 H 1 1.686 0.021 . 2 . . . . A 118 LYS HB3 . 34979 1 866 . 1 . 1 104 104 LYS HG2 H 1 1.416 0.158 . 2 . . . . A 118 LYS HG2 . 34979 1 867 . 1 . 1 104 104 LYS HG3 H 1 1.416 0.158 . 2 . . . . A 118 LYS HG3 . 34979 1 868 . 1 . 1 104 104 LYS CA C 13 56.174 0.000 . . . . . . A 118 LYS CA . 34979 1 869 . 1 . 1 104 104 LYS CB C 13 28.516 0.010 . . . . . . A 118 LYS CB . 34979 1 870 . 1 . 1 104 104 LYS CG C 13 22.257 0.000 . . . . . . A 118 LYS CG . 34979 1 871 . 1 . 1 104 104 LYS CD C 13 25.887 0.000 . . . . . . A 118 LYS CD . 34979 1 872 . 1 . 1 104 104 LYS CE C 13 39.224 0.000 . . . . . . A 118 LYS CE . 34979 1 873 . 1 . 1 104 104 LYS N N 15 121.159 0.015 . . . . . . A 118 LYS N . 34979 1 874 . 1 . 1 105 105 SER H H 1 7.308 0.003 . . . . . . A 119 SER H . 34979 1 875 . 1 . 1 105 105 SER HA H 1 4.096 0.001 . . . . . . A 119 SER HA . 34979 1 876 . 1 . 1 105 105 SER CA C 13 58.998 0.027 . . . . . . A 119 SER CA . 34979 1 877 . 1 . 1 105 105 SER CB C 13 60.501 0.009 . . . . . . A 119 SER CB . 34979 1 878 . 1 . 1 105 105 SER N N 15 116.668 0.029 . . . . . . A 119 SER N . 34979 1 879 . 1 . 1 106 106 VAL H H 1 7.412 0.004 . . . . . . A 120 VAL H . 34979 1 880 . 1 . 1 106 106 VAL HA H 1 2.759 0.002 . . . . . . A 120 VAL HA . 34979 1 881 . 1 . 1 106 106 VAL HB H 1 1.326 0.000 . . . . . . A 120 VAL HB . 34979 1 882 . 1 . 1 106 106 VAL HG11 H 1 0.118 0.009 . . . . . . A 120 VAL HG11 . 34979 1 883 . 1 . 1 106 106 VAL HG12 H 1 0.118 0.009 . . . . . . A 120 VAL HG12 . 34979 1 884 . 1 . 1 106 106 VAL HG13 H 1 0.118 0.009 . . . . . . A 120 VAL HG13 . 34979 1 885 . 1 . 1 106 106 VAL HG21 H 1 -0.611 0.013 . . . . . . A 120 VAL HG21 . 34979 1 886 . 1 . 1 106 106 VAL HG22 H 1 -0.611 0.013 . . . . . . A 120 VAL HG22 . 34979 1 887 . 1 . 1 106 106 VAL HG23 H 1 -0.611 0.013 . . . . . . A 120 VAL HG23 . 34979 1 888 . 1 . 1 106 106 VAL CA C 13 63.324 0.094 . . . . . . A 120 VAL CA . 34979 1 889 . 1 . 1 106 106 VAL CB C 13 27.235 0.000 . . . . . . A 120 VAL CB . 34979 1 890 . 1 . 1 106 106 VAL CG1 C 13 18.958 0.069 . . . . . . A 120 VAL CG1 . 34979 1 891 . 1 . 1 106 106 VAL CG2 C 13 19.175 0.000 . . . . . . A 120 VAL CG2 . 34979 1 892 . 1 . 1 106 106 VAL N N 15 123.185 0.029 . . . . . . A 120 VAL N . 34979 1 893 . 1 . 1 107 107 GLU H H 1 8.349 0.004 . . . . . . A 121 GLU H . 34979 1 894 . 1 . 1 107 107 GLU HA H 1 3.218 0.005 . . . . . . A 121 GLU HA . 34979 1 895 . 1 . 1 107 107 GLU HB2 H 1 1.877 0.013 . 2 . . . . A 121 GLU HB2 . 34979 1 896 . 1 . 1 107 107 GLU HB3 H 1 1.877 0.013 . 2 . . . . A 121 GLU HB3 . 34979 1 897 . 1 . 1 107 107 GLU HG2 H 1 2.081 0.000 . . . . . . A 121 GLU HG2 . 34979 1 898 . 1 . 1 107 107 GLU CA C 13 57.072 0.089 . . . . . . A 121 GLU CA . 34979 1 899 . 1 . 1 107 107 GLU CB C 13 26.444 0.000 . . . . . . A 121 GLU CB . 34979 1 900 . 1 . 1 107 107 GLU CG C 13 34.130 0.000 . . . . . . A 121 GLU CG . 34979 1 901 . 1 . 1 107 107 GLU N N 15 120.885 0.033 . . . . . . A 121 GLU N . 34979 1 902 . 1 . 1 108 108 ARG H H 1 7.033 0.005 . . . . . . A 122 ARG H . 34979 1 903 . 1 . 1 108 108 ARG HA H 1 3.908 0.002 . . . . . . A 122 ARG HA . 34979 1 904 . 1 . 1 108 108 ARG HD2 H 1 3.030 0.007 . 2 . . . . A 122 ARG HD2 . 34979 1 905 . 1 . 1 108 108 ARG HD3 H 1 3.030 0.007 . 2 . . . . A 122 ARG HD3 . 34979 1 906 . 1 . 1 108 108 ARG CA C 13 56.135 0.113 . . . . . . A 122 ARG CA . 34979 1 907 . 1 . 1 108 108 ARG CB C 13 26.380 0.000 . . . . . . A 122 ARG CB . 34979 1 908 . 1 . 1 108 108 ARG CG C 13 24.643 0.000 . . . . . . A 122 ARG CG . 34979 1 909 . 1 . 1 108 108 ARG CD C 13 40.561 0.011 . . . . . . A 122 ARG CD . 34979 1 910 . 1 . 1 108 108 ARG N N 15 117.352 0.023 . . . . . . A 122 ARG N . 34979 1 911 . 1 . 1 109 109 ILE H H 1 6.799 0.002 . . . . . . A 123 ILE H . 34979 1 912 . 1 . 1 109 109 ILE HA H 1 3.011 0.015 . . . . . . A 123 ILE HA . 34979 1 913 . 1 . 1 109 109 ILE HB H 1 1.471 0.003 . . . . . . A 123 ILE HB . 34979 1 914 . 1 . 1 109 109 ILE HG12 H 1 0.265 0.000 . 2 . . . . A 123 ILE HG12 . 34979 1 915 . 1 . 1 109 109 ILE HG13 H 1 0.265 0.000 . 2 . . . . A 123 ILE HG13 . 34979 1 916 . 1 . 1 109 109 ILE HG21 H 1 0.612 0.012 . . . . . . A 123 ILE HG21 . 34979 1 917 . 1 . 1 109 109 ILE HG22 H 1 0.612 0.012 . . . . . . A 123 ILE HG22 . 34979 1 918 . 1 . 1 109 109 ILE HG23 H 1 0.612 0.012 . . . . . . A 123 ILE HG23 . 34979 1 919 . 1 . 1 109 109 ILE HD11 H 1 -0.086 0.007 . . . . . . A 123 ILE HD11 . 34979 1 920 . 1 . 1 109 109 ILE HD12 H 1 -0.086 0.007 . . . . . . A 123 ILE HD12 . 34979 1 921 . 1 . 1 109 109 ILE HD13 H 1 -0.086 0.007 . . . . . . A 123 ILE HD13 . 34979 1 922 . 1 . 1 109 109 ILE CA C 13 63.144 0.000 . . . . . . A 123 ILE CA . 34979 1 923 . 1 . 1 109 109 ILE CB C 13 34.032 0.000 . . . . . . A 123 ILE CB . 34979 1 924 . 1 . 1 109 109 ILE CG1 C 13 26.963 0.000 . . . . . . A 123 ILE CG1 . 34979 1 925 . 1 . 1 109 109 ILE CG2 C 13 11.626 0.000 . . . . . . A 123 ILE CG2 . 34979 1 926 . 1 . 1 109 109 ILE CD1 C 13 14.012 0.040 . . . . . . A 123 ILE CD1 . 34979 1 927 . 1 . 1 109 109 ILE N N 15 118.945 0.052 . . . . . . A 123 ILE N . 34979 1 928 . 1 . 1 110 110 PHE H H 1 7.274 0.003 . . . . . . A 124 PHE H . 34979 1 929 . 1 . 1 110 110 PHE HA H 1 3.943 0.016 . . . . . . A 124 PHE HA . 34979 1 930 . 1 . 1 110 110 PHE HB2 H 1 2.983 0.000 . 2 . . . . A 124 PHE HB2 . 34979 1 931 . 1 . 1 110 110 PHE HB3 H 1 2.983 0.000 . 2 . . . . A 124 PHE HB3 . 34979 1 932 . 1 . 1 110 110 PHE HD1 H 1 6.294 0.012 . 3 . . . . A 124 PHE HD1 . 34979 1 933 . 1 . 1 110 110 PHE HD2 H 1 6.294 0.012 . 3 . . . . A 124 PHE HD2 . 34979 1 934 . 1 . 1 110 110 PHE HE1 H 1 6.707 0.092 . 3 . . . . A 124 PHE HE1 . 34979 1 935 . 1 . 1 110 110 PHE HE2 H 1 6.707 0.092 . 3 . . . . A 124 PHE HE2 . 34979 1 936 . 1 . 1 110 110 PHE CA C 13 54.132 0.000 . . . . . . A 124 PHE CA . 34979 1 937 . 1 . 1 110 110 PHE CB C 13 32.979 0.065 . . . . . . A 124 PHE CB . 34979 1 938 . 1 . 1 110 110 PHE N N 15 115.988 0.046 . . . . . . A 124 PHE N . 34979 1 939 . 1 . 1 111 111 LYS H H 1 7.901 0.010 . . . . . . A 125 LYS H . 34979 1 940 . 1 . 1 111 111 LYS HB2 H 1 1.751 0.000 . . . . . . A 125 LYS HB2 . 34979 1 941 . 1 . 1 111 111 LYS HB3 H 1 1.984 0.000 . . . . . . A 125 LYS HB3 . 34979 1 942 . 1 . 1 111 111 LYS HG2 H 1 1.351 0.010 . 2 . . . . A 125 LYS HG2 . 34979 1 943 . 1 . 1 111 111 LYS HG3 H 1 1.351 0.010 . 2 . . . . A 125 LYS HG3 . 34979 1 944 . 1 . 1 111 111 LYS HE2 H 1 2.982 0.000 . 2 . . . . A 125 LYS HE2 . 34979 1 945 . 1 . 1 111 111 LYS HE3 H 1 2.982 0.000 . 2 . . . . A 125 LYS HE3 . 34979 1 946 . 1 . 1 111 111 LYS CA C 13 55.831 0.000 . . . . . . A 125 LYS CA . 34979 1 947 . 1 . 1 111 111 LYS CB C 13 29.020 0.000 . . . . . . A 125 LYS CB . 34979 1 948 . 1 . 1 111 111 LYS N N 15 120.365 0.161 . . . . . . A 125 LYS N . 34979 1 949 . 1 . 1 112 112 ILE H H 1 7.907 0.000 . . . . . . A 126 ILE H . 34979 1 950 . 1 . 1 112 112 ILE HA H 1 3.686 0.000 . . . . . . A 126 ILE HA . 34979 1 951 . 1 . 1 112 112 ILE HB H 1 1.884 0.000 . . . . . . A 126 ILE HB . 34979 1 952 . 1 . 1 112 112 ILE HG21 H 1 0.781 0.000 . . . . . . A 126 ILE HG21 . 34979 1 953 . 1 . 1 112 112 ILE HG22 H 1 0.781 0.000 . . . . . . A 126 ILE HG22 . 34979 1 954 . 1 . 1 112 112 ILE HG23 H 1 0.781 0.000 . . . . . . A 126 ILE HG23 . 34979 1 955 . 1 . 1 112 112 ILE HD11 H 1 0.573 0.003 . . . . . . A 126 ILE HD11 . 34979 1 956 . 1 . 1 112 112 ILE HD12 H 1 0.573 0.003 . . . . . . A 126 ILE HD12 . 34979 1 957 . 1 . 1 112 112 ILE HD13 H 1 0.573 0.003 . . . . . . A 126 ILE HD13 . 34979 1 958 . 1 . 1 112 112 ILE CA C 13 62.175 0.000 . . . . . . A 126 ILE CA . 34979 1 959 . 1 . 1 112 112 ILE CB C 13 34.540 0.000 . . . . . . A 126 ILE CB . 34979 1 960 . 1 . 1 112 112 ILE CG1 C 13 22.523 0.000 . . . . . . A 126 ILE CG1 . 34979 1 961 . 1 . 1 112 112 ILE CG2 C 13 14.917 0.150 . . . . . . A 126 ILE CG2 . 34979 1 962 . 1 . 1 112 112 ILE CD1 C 13 13.386 0.000 . . . . . . A 126 ILE CD1 . 34979 1 963 . 1 . 1 113 113 TRP H H 1 8.554 0.007 . . . . . . A 127 TRP H . 34979 1 964 . 1 . 1 113 113 TRP HA H 1 4.288 0.006 . . . . . . A 127 TRP HA . 34979 1 965 . 1 . 1 113 113 TRP HB2 H 1 2.923 0.011 . . . . . . A 127 TRP HB2 . 34979 1 966 . 1 . 1 113 113 TRP HB3 H 1 3.699 0.008 . . . . . . A 127 TRP HB3 . 34979 1 967 . 1 . 1 113 113 TRP HD1 H 1 6.583 0.000 . . . . . . A 127 TRP HD1 . 34979 1 968 . 1 . 1 113 113 TRP HE1 H 1 10.778 0.002 . . . . . . A 127 TRP HE1 . 34979 1 969 . 1 . 1 113 113 TRP HE3 H 1 7.342 0.000 . . . . . . A 127 TRP HE3 . 34979 1 970 . 1 . 1 113 113 TRP HZ2 H 1 6.893 0.000 . . . . . . A 127 TRP HZ2 . 34979 1 971 . 1 . 1 113 113 TRP HZ3 H 1 6.929 0.000 . . . . . . A 127 TRP HZ3 . 34979 1 972 . 1 . 1 113 113 TRP CA C 13 55.168 0.000 . . . . . . A 127 TRP CA . 34979 1 973 . 1 . 1 113 113 TRP CB C 13 26.714 0.018 . . . . . . A 127 TRP CB . 34979 1 974 . 1 . 1 113 113 TRP N N 15 118.781 0.032 . . . . . . A 127 TRP N . 34979 1 975 . 1 . 1 113 113 TRP NE1 N 15 126.776 0.032 . . . . . . A 127 TRP NE1 . 34979 1 976 . 1 . 1 114 114 GLU H H 1 8.331 0.005 . . . . . . A 128 GLU H . 34979 1 977 . 1 . 1 114 114 GLU HA H 1 4.055 0.007 . . . . . . A 128 GLU HA . 34979 1 978 . 1 . 1 114 114 GLU HB2 H 1 2.108 0.001 . . . . . . A 128 GLU HB2 . 34979 1 979 . 1 . 1 114 114 GLU HB3 H 1 2.421 0.000 . . . . . . A 128 GLU HB3 . 34979 1 980 . 1 . 1 114 114 GLU CA C 13 56.684 0.036 . . . . . . A 128 GLU CA . 34979 1 981 . 1 . 1 114 114 GLU CB C 13 27.584 0.051 . . . . . . A 128 GLU CB . 34979 1 982 . 1 . 1 114 114 GLU CG C 13 33.348 0.000 . . . . . . A 128 GLU CG . 34979 1 983 . 1 . 1 114 114 GLU N N 15 121.456 0.033 . . . . . . A 128 GLU N . 34979 1 984 . 1 . 1 115 115 ASP H H 1 8.968 0.006 . . . . . . A 129 ASP H . 34979 1 985 . 1 . 1 115 115 ASP HA H 1 4.231 0.000 . . . . . . A 129 ASP HA . 34979 1 986 . 1 . 1 115 115 ASP HB2 H 1 2.526 0.019 . . . . . . A 129 ASP HB2 . 34979 1 987 . 1 . 1 115 115 ASP HB3 H 1 2.734 0.004 . . . . . . A 129 ASP HB3 . 34979 1 988 . 1 . 1 115 115 ASP CA C 13 54.786 0.000 . . . . . . A 129 ASP CA . 34979 1 989 . 1 . 1 115 115 ASP CB C 13 37.564 0.082 . . . . . . A 129 ASP CB . 34979 1 990 . 1 . 1 115 115 ASP N N 15 122.061 0.026 . . . . . . A 129 ASP N . 34979 1 991 . 1 . 1 116 116 ARG H H 1 7.972 0.006 . . . . . . A 130 ARG H . 34979 1 992 . 1 . 1 116 116 ARG HA H 1 4.111 0.003 . . . . . . A 130 ARG HA . 34979 1 993 . 1 . 1 116 116 ARG HB2 H 1 1.323 0.000 . 2 . . . . A 130 ARG HB2 . 34979 1 994 . 1 . 1 116 116 ARG HB3 H 1 1.323 0.000 . 2 . . . . A 130 ARG HB3 . 34979 1 995 . 1 . 1 116 116 ARG CA C 13 53.167 0.000 . . . . . . A 130 ARG CA . 34979 1 996 . 1 . 1 116 116 ARG CB C 13 27.458 0.034 . . . . . . A 130 ARG CB . 34979 1 997 . 1 . 1 116 116 ARG N N 15 114.794 0.045 . . . . . . A 130 ARG N . 34979 1 998 . 1 . 1 117 117 ASN H H 1 7.871 0.003 . . . . . . A 131 ASN H . 34979 1 999 . 1 . 1 117 117 ASN HA H 1 4.330 0.004 . . . . . . A 131 ASN HA . 34979 1 1000 . 1 . 1 117 117 ASN HB2 H 1 2.607 0.003 . . . . . . A 131 ASN HB2 . 34979 1 1001 . 1 . 1 117 117 ASN HB3 H 1 2.911 0.005 . . . . . . A 131 ASN HB3 . 34979 1 1002 . 1 . 1 117 117 ASN CA C 13 51.516 0.131 . . . . . . A 131 ASN CA . 34979 1 1003 . 1 . 1 117 117 ASN CB C 13 34.454 0.061 . . . . . . A 131 ASN CB . 34979 1 1004 . 1 . 1 117 117 ASN N N 15 116.960 0.009 . . . . . . A 131 ASN N . 34979 1 1005 . 1 . 1 118 118 VAL H H 1 8.681 0.006 . . . . . . A 132 VAL H . 34979 1 1006 . 1 . 1 118 118 VAL HA H 1 3.104 0.007 . . . . . . A 132 VAL HA . 34979 1 1007 . 1 . 1 118 118 VAL HB H 1 1.326 0.009 . . . . . . A 132 VAL HB . 34979 1 1008 . 1 . 1 118 118 VAL HG11 H 1 0.596 0.022 . . . . . . A 132 VAL HG11 . 34979 1 1009 . 1 . 1 118 118 VAL HG12 H 1 0.596 0.022 . . . . . . A 132 VAL HG12 . 34979 1 1010 . 1 . 1 118 118 VAL HG13 H 1 0.596 0.022 . . . . . . A 132 VAL HG13 . 34979 1 1011 . 1 . 1 118 118 VAL HG21 H 1 -0.372 0.001 . . . . . . A 132 VAL HG21 . 34979 1 1012 . 1 . 1 118 118 VAL HG22 H 1 -0.372 0.001 . . . . . . A 132 VAL HG22 . 34979 1 1013 . 1 . 1 118 118 VAL HG23 H 1 -0.372 0.001 . . . . . . A 132 VAL HG23 . 34979 1 1014 . 1 . 1 118 118 VAL CA C 13 62.340 0.081 . . . . . . A 132 VAL CA . 34979 1 1015 . 1 . 1 118 118 VAL CB C 13 29.359 0.000 . . . . . . A 132 VAL CB . 34979 1 1016 . 1 . 1 118 118 VAL CG1 C 13 21.181 0.083 . . . . . . A 132 VAL CG1 . 34979 1 1017 . 1 . 1 118 118 VAL CG2 C 13 18.599 0.015 . . . . . . A 132 VAL CG2 . 34979 1 1018 . 1 . 1 118 118 VAL N N 15 118.349 0.011 . . . . . . A 132 VAL N . 34979 1 1019 . 1 . 1 119 119 TYR H H 1 6.789 0.003 . . . . . . A 133 TYR H . 34979 1 1020 . 1 . 1 119 119 TYR HD1 H 1 6.681 0.003 . 3 . . . . A 133 TYR HD1 . 34979 1 1021 . 1 . 1 119 119 TYR HD2 H 1 6.681 0.003 . 3 . . . . A 133 TYR HD2 . 34979 1 1022 . 1 . 1 119 119 TYR HE1 H 1 5.949 0.000 . 3 . . . . A 133 TYR HE1 . 34979 1 1023 . 1 . 1 119 119 TYR HE2 H 1 5.949 0.000 . 3 . . . . A 133 TYR HE2 . 34979 1 1024 . 1 . 1 119 119 TYR CA C 13 52.354 0.000 . . . . . . A 133 TYR CA . 34979 1 1025 . 1 . 1 119 119 TYR CB C 13 39.944 0.000 . . . . . . A 133 TYR CB . 34979 1 1026 . 1 . 1 119 119 TYR N N 15 111.329 0.035 . . . . . . A 133 TYR N . 34979 1 1027 . 1 . 1 120 120 PRO HA H 1 4.467 0.002 . . . . . . A 134 PRO HA . 34979 1 1028 . 1 . 1 120 120 PRO HB2 H 1 2.022 0.035 . . . . . . A 134 PRO HB2 . 34979 1 1029 . 1 . 1 120 120 PRO HB3 H 1 2.381 0.003 . . . . . . A 134 PRO HB3 . 34979 1 1030 . 1 . 1 120 120 PRO CA C 13 59.265 0.057 . . . . . . A 134 PRO CA . 34979 1 1031 . 1 . 1 120 120 PRO CB C 13 30.385 0.044 . . . . . . A 134 PRO CB . 34979 1 1032 . 1 . 1 120 120 PRO CG C 13 25.059 0.000 . . . . . . A 134 PRO CG . 34979 1 1033 . 1 . 1 120 120 PRO CD C 13 48.073 0.000 . . . . . . A 134 PRO CD . 34979 1 1034 . 1 . 1 121 121 GLU H H 1 8.912 0.005 . . . . . . A 135 GLU H . 34979 1 1035 . 1 . 1 121 121 GLU HA H 1 3.768 0.003 . . . . . . A 135 GLU HA . 34979 1 1036 . 1 . 1 121 121 GLU HB2 H 1 2.124 0.263 . . . . . . A 135 GLU HB2 . 34979 1 1037 . 1 . 1 121 121 GLU HB3 H 1 1.978 0.099 . . . . . . A 135 GLU HB3 . 34979 1 1038 . 1 . 1 121 121 GLU CA C 13 57.646 0.095 . . . . . . A 135 GLU CA . 34979 1 1039 . 1 . 1 121 121 GLU CB C 13 27.199 0.059 . . . . . . A 135 GLU CB . 34979 1 1040 . 1 . 1 121 121 GLU CG C 13 33.210 0.000 . . . . . . A 135 GLU CG . 34979 1 1041 . 1 . 1 121 121 GLU N N 15 123.430 0.029 . . . . . . A 135 GLU N . 34979 1 1042 . 1 . 1 122 122 GLU H H 1 9.290 0.003 . . . . . . A 136 GLU H . 34979 1 1043 . 1 . 1 122 122 GLU HA H 1 3.828 0.007 . . . . . . A 136 GLU HA . 34979 1 1044 . 1 . 1 122 122 GLU HB2 H 1 1.861 0.000 . 2 . . . . A 136 GLU HB2 . 34979 1 1045 . 1 . 1 122 122 GLU HB3 H 1 1.861 0.000 . 2 . . . . A 136 GLU HB3 . 34979 1 1046 . 1 . 1 122 122 GLU CA C 13 57.215 0.033 . . . . . . A 136 GLU CA . 34979 1 1047 . 1 . 1 122 122 GLU CB C 13 25.673 0.045 . . . . . . A 136 GLU CB . 34979 1 1048 . 1 . 1 122 122 GLU CG C 13 33.453 0.000 . . . . . . A 136 GLU CG . 34979 1 1049 . 1 . 1 122 122 GLU N N 15 115.500 0.045 . . . . . . A 136 GLU N . 34979 1 1050 . 1 . 1 123 123 MET H H 1 7.110 0.002 . . . . . . A 137 MET H . 34979 1 1051 . 1 . 1 123 123 MET HA H 1 4.167 0.002 . . . . . . A 137 MET HA . 34979 1 1052 . 1 . 1 123 123 MET HB2 H 1 1.876 0.003 . . . . . . A 137 MET HB2 . 34979 1 1053 . 1 . 1 123 123 MET HB3 H 1 2.074 0.006 . . . . . . A 137 MET HB3 . 34979 1 1054 . 1 . 1 123 123 MET CA C 13 54.774 0.022 . . . . . . A 137 MET CA . 34979 1 1055 . 1 . 1 123 123 MET CB C 13 29.898 0.319 . . . . . . A 137 MET CB . 34979 1 1056 . 1 . 1 123 123 MET CG C 13 29.694 0.000 . . . . . . A 137 MET CG . 34979 1 1057 . 1 . 1 123 123 MET N N 15 119.584 0.031 . . . . . . A 137 MET N . 34979 1 1058 . 1 . 1 124 124 ILE H H 1 7.459 0.002 . . . . . . A 138 ILE H . 34979 1 1059 . 1 . 1 124 124 ILE HA H 1 3.277 0.006 . . . . . . A 138 ILE HA . 34979 1 1060 . 1 . 1 124 124 ILE HB H 1 2.067 0.012 . . . . . . A 138 ILE HB . 34979 1 1061 . 1 . 1 124 124 ILE HG12 H 1 1.374 0.005 . 2 . . . . A 138 ILE HG12 . 34979 1 1062 . 1 . 1 124 124 ILE HG13 H 1 1.374 0.005 . 2 . . . . A 138 ILE HG13 . 34979 1 1063 . 1 . 1 124 124 ILE HG21 H 1 0.849 0.000 . . . . . . A 138 ILE HG21 . 34979 1 1064 . 1 . 1 124 124 ILE HG22 H 1 0.849 0.000 . . . . . . A 138 ILE HG22 . 34979 1 1065 . 1 . 1 124 124 ILE HG23 H 1 0.849 0.000 . . . . . . A 138 ILE HG23 . 34979 1 1066 . 1 . 1 124 124 ILE HD11 H 1 0.871 0.000 . . . . . . A 138 ILE HD11 . 34979 1 1067 . 1 . 1 124 124 ILE HD12 H 1 0.871 0.000 . . . . . . A 138 ILE HD12 . 34979 1 1068 . 1 . 1 124 124 ILE HD13 H 1 0.871 0.000 . . . . . . A 138 ILE HD13 . 34979 1 1069 . 1 . 1 124 124 ILE CA C 13 60.696 0.011 . . . . . . A 138 ILE CA . 34979 1 1070 . 1 . 1 124 124 ILE CB C 13 32.542 0.020 . . . . . . A 138 ILE CB . 34979 1 1071 . 1 . 1 124 124 ILE CG1 C 13 24.571 0.000 . . . . . . A 138 ILE CG1 . 34979 1 1072 . 1 . 1 124 124 ILE CG2 C 13 15.025 0.000 . . . . . . A 138 ILE CG2 . 34979 1 1073 . 1 . 1 124 124 ILE CD1 C 13 7.640 0.017 . . . . . . A 138 ILE CD1 . 34979 1 1074 . 1 . 1 124 124 ILE N N 15 119.251 0.032 . . . . . . A 138 ILE N . 34979 1 1075 . 1 . 1 125 125 VAL H H 1 8.472 0.005 . . . . . . A 139 VAL H . 34979 1 1076 . 1 . 1 125 125 VAL HA H 1 3.353 0.012 . . . . . . A 139 VAL HA . 34979 1 1077 . 1 . 1 125 125 VAL HB H 1 1.873 0.002 . . . . . . A 139 VAL HB . 34979 1 1078 . 1 . 1 125 125 VAL HG11 H 1 0.929 0.016 . . . . . . A 139 VAL HG11 . 34979 1 1079 . 1 . 1 125 125 VAL HG12 H 1 0.929 0.016 . . . . . . A 139 VAL HG12 . 34979 1 1080 . 1 . 1 125 125 VAL HG13 H 1 0.929 0.016 . . . . . . A 139 VAL HG13 . 34979 1 1081 . 1 . 1 125 125 VAL HG21 H 1 0.776 0.012 . . . . . . A 139 VAL HG21 . 34979 1 1082 . 1 . 1 125 125 VAL HG22 H 1 0.776 0.012 . . . . . . A 139 VAL HG22 . 34979 1 1083 . 1 . 1 125 125 VAL HG23 H 1 0.776 0.012 . . . . . . A 139 VAL HG23 . 34979 1 1084 . 1 . 1 125 125 VAL CA C 13 64.261 0.106 . . . . . . A 139 VAL CA . 34979 1 1085 . 1 . 1 125 125 VAL CB C 13 28.966 0.094 . . . . . . A 139 VAL CB . 34979 1 1086 . 1 . 1 125 125 VAL CG1 C 13 20.480 0.036 . . . . . . A 139 VAL CG1 . 34979 1 1087 . 1 . 1 125 125 VAL CG2 C 13 18.233 0.029 . . . . . . A 139 VAL CG2 . 34979 1 1088 . 1 . 1 125 125 VAL N N 15 119.240 0.035 . . . . . . A 139 VAL N . 34979 1 1089 . 1 . 1 126 126 ALA H H 1 6.988 0.004 . . . . . . A 140 ALA H . 34979 1 1090 . 1 . 1 126 126 ALA HA H 1 4.009 0.004 . . . . . . A 140 ALA HA . 34979 1 1091 . 1 . 1 126 126 ALA HB1 H 1 1.366 0.009 . . . . . . A 140 ALA HB1 . 34979 1 1092 . 1 . 1 126 126 ALA HB2 H 1 1.366 0.009 . . . . . . A 140 ALA HB2 . 34979 1 1093 . 1 . 1 126 126 ALA HB3 H 1 1.366 0.009 . . . . . . A 140 ALA HB3 . 34979 1 1094 . 1 . 1 126 126 ALA CA C 13 52.243 0.076 . . . . . . A 140 ALA CA . 34979 1 1095 . 1 . 1 126 126 ALA CB C 13 14.936 0.108 . . . . . . A 140 ALA CB . 34979 1 1096 . 1 . 1 126 126 ALA N N 15 121.592 0.032 . . . . . . A 140 ALA N . 34979 1 1097 . 1 . 1 127 127 LEU H H 1 7.991 0.005 . . . . . . A 141 LEU H . 34979 1 1098 . 1 . 1 127 127 LEU HA H 1 3.630 0.009 . . . . . . A 141 LEU HA . 34979 1 1099 . 1 . 1 127 127 LEU HB2 H 1 1.139 0.001 . 2 . . . . A 141 LEU HB2 . 34979 1 1100 . 1 . 1 127 127 LEU HB3 H 1 1.139 0.001 . 2 . . . . A 141 LEU HB3 . 34979 1 1101 . 1 . 1 127 127 LEU HG H 1 1.788 0.086 . . . . . . A 141 LEU HG . 34979 1 1102 . 1 . 1 127 127 LEU HD11 H 1 0.285 0.000 . . . . . . A 141 LEU HD11 . 34979 1 1103 . 1 . 1 127 127 LEU HD12 H 1 0.285 0.000 . . . . . . A 141 LEU HD12 . 34979 1 1104 . 1 . 1 127 127 LEU HD13 H 1 0.285 0.000 . . . . . . A 141 LEU HD13 . 34979 1 1105 . 1 . 1 127 127 LEU HD21 H 1 0.368 0.009 . . . . . . A 141 LEU HD21 . 34979 1 1106 . 1 . 1 127 127 LEU HD22 H 1 0.368 0.009 . . . . . . A 141 LEU HD22 . 34979 1 1107 . 1 . 1 127 127 LEU HD23 H 1 0.368 0.009 . . . . . . A 141 LEU HD23 . 34979 1 1108 . 1 . 1 127 127 LEU CA C 13 55.023 0.000 . . . . . . A 141 LEU CA . 34979 1 1109 . 1 . 1 127 127 LEU CB C 13 36.608 0.114 . . . . . . A 141 LEU CB . 34979 1 1110 . 1 . 1 127 127 LEU CG C 13 22.989 0.045 . . . . . . A 141 LEU CG . 34979 1 1111 . 1 . 1 127 127 LEU N N 15 119.677 0.034 . . . . . . A 141 LEU N . 34979 1 1112 . 1 . 1 128 128 ARG H H 1 8.163 0.004 . . . . . . A 142 ARG H . 34979 1 1113 . 1 . 1 128 128 ARG HA H 1 3.772 0.005 . . . . . . A 142 ARG HA . 34979 1 1114 . 1 . 1 128 128 ARG HB2 H 1 1.744 0.020 . 2 . . . . A 142 ARG HB2 . 34979 1 1115 . 1 . 1 128 128 ARG HB3 H 1 1.744 0.020 . 2 . . . . A 142 ARG HB3 . 34979 1 1116 . 1 . 1 128 128 ARG HG2 H 1 2.071 0.000 . 2 . . . . A 142 ARG HG2 . 34979 1 1117 . 1 . 1 128 128 ARG HG3 H 1 2.071 0.000 . 2 . . . . A 142 ARG HG3 . 34979 1 1118 . 1 . 1 128 128 ARG HD2 H 1 2.987 0.000 . 2 . . . . A 142 ARG HD2 . 34979 1 1119 . 1 . 1 128 128 ARG HD3 H 1 2.987 0.000 . 2 . . . . A 142 ARG HD3 . 34979 1 1120 . 1 . 1 128 128 ARG CA C 13 57.540 0.094 . . . . . . A 142 ARG CA . 34979 1 1121 . 1 . 1 128 128 ARG CB C 13 27.134 0.006 . . . . . . A 142 ARG CB . 34979 1 1122 . 1 . 1 128 128 ARG CD C 13 40.843 0.000 . . . . . . A 142 ARG CD . 34979 1 1123 . 1 . 1 128 128 ARG N N 15 117.824 0.032 . . . . . . A 142 ARG N . 34979 1 1124 . 1 . 1 129 129 GLU H H 1 8.259 0.004 . . . . . . A 143 GLU H . 34979 1 1125 . 1 . 1 129 129 GLU HA H 1 3.856 0.000 . . . . . . A 143 GLU HA . 34979 1 1126 . 1 . 1 129 129 GLU HB2 H 1 1.842 0.016 . 2 . . . . A 143 GLU HB2 . 34979 1 1127 . 1 . 1 129 129 GLU HB3 H 1 1.842 0.016 . 2 . . . . A 143 GLU HB3 . 34979 1 1128 . 1 . 1 129 129 GLU HG2 H 1 2.250 0.000 . 2 . . . . A 143 GLU HG2 . 34979 1 1129 . 1 . 1 129 129 GLU HG3 H 1 2.250 0.000 . 2 . . . . A 143 GLU HG3 . 34979 1 1130 . 1 . 1 129 129 GLU CA C 13 56.656 0.063 . . . . . . A 143 GLU CA . 34979 1 1131 . 1 . 1 129 129 GLU CB C 13 26.386 0.071 . . . . . . A 143 GLU CB . 34979 1 1132 . 1 . 1 129 129 GLU CG C 13 33.844 0.000 . . . . . . A 143 GLU CG . 34979 1 1133 . 1 . 1 129 129 GLU N N 15 120.214 0.034 . . . . . . A 143 GLU N . 34979 1 1134 . 1 . 1 130 130 ALA H H 1 7.521 0.002 . . . . . . A 144 ALA H . 34979 1 1135 . 1 . 1 130 130 ALA HA H 1 3.996 0.003 . . . . . . A 144 ALA HA . 34979 1 1136 . 1 . 1 130 130 ALA HB1 H 1 1.444 0.002 . . . . . . A 144 ALA HB1 . 34979 1 1137 . 1 . 1 130 130 ALA HB2 H 1 1.444 0.002 . . . . . . A 144 ALA HB2 . 34979 1 1138 . 1 . 1 130 130 ALA HB3 H 1 1.444 0.002 . . . . . . A 144 ALA HB3 . 34979 1 1139 . 1 . 1 130 130 ALA CA C 13 51.512 0.085 . . . . . . A 144 ALA CA . 34979 1 1140 . 1 . 1 130 130 ALA CB C 13 16.225 0.105 . . . . . . A 144 ALA CB . 34979 1 1141 . 1 . 1 130 130 ALA N N 15 121.997 0.020 . . . . . . A 144 ALA N . 34979 1 1142 . 1 . 1 131 131 LEU H H 1 7.386 0.003 . . . . . . A 145 LEU H . 34979 1 1143 . 1 . 1 131 131 LEU HA H 1 4.014 0.004 . . . . . . A 145 LEU HA . 34979 1 1144 . 1 . 1 131 131 LEU HB2 H 1 1.513 0.014 . . . . . . A 145 LEU HB2 . 34979 1 1145 . 1 . 1 131 131 LEU HB3 H 1 1.686 0.005 . . . . . . A 145 LEU HB3 . 34979 1 1146 . 1 . 1 131 131 LEU HD11 H 1 0.641 0.026 . . . . . . A 145 LEU HD11 . 34979 1 1147 . 1 . 1 131 131 LEU HD12 H 1 0.641 0.026 . . . . . . A 145 LEU HD12 . 34979 1 1148 . 1 . 1 131 131 LEU HD13 H 1 0.641 0.026 . . . . . . A 145 LEU HD13 . 34979 1 1149 . 1 . 1 131 131 LEU CA C 13 52.727 0.131 . . . . . . A 145 LEU CA . 34979 1 1150 . 1 . 1 131 131 LEU CB C 13 40.961 0.095 . . . . . . A 145 LEU CB . 34979 1 1151 . 1 . 1 131 131 LEU CG C 13 23.952 0.000 . . . . . . A 145 LEU CG . 34979 1 1152 . 1 . 1 131 131 LEU CD1 C 13 22.558 0.000 . . . . . . A 145 LEU CD1 . 34979 1 1153 . 1 . 1 131 131 LEU CD2 C 13 22.282 0.000 . . . . . . A 145 LEU CD2 . 34979 1 1154 . 1 . 1 131 131 LEU N N 15 115.747 0.018 . . . . . . A 145 LEU N . 34979 1 1155 . 1 . 1 132 132 SER H H 1 7.426 0.002 . . . . . . A 146 SER H . 34979 1 1156 . 1 . 1 132 132 SER HA H 1 4.225 0.000 . . . . . . A 146 SER HA . 34979 1 1157 . 1 . 1 132 132 SER HB2 H 1 3.814 0.004 . 2 . . . . A 146 SER HB2 . 34979 1 1158 . 1 . 1 132 132 SER HB3 H 1 3.814 0.004 . 2 . . . . A 146 SER HB3 . 34979 1 1159 . 1 . 1 132 132 SER CA C 13 56.009 0.000 . . . . . . A 146 SER CA . 34979 1 1160 . 1 . 1 132 132 SER CB C 13 61.321 0.000 . . . . . . A 146 SER CB . 34979 1 1161 . 1 . 1 132 132 SER N N 15 111.349 0.026 . . . . . . A 146 SER N . 34979 1 stop_ save_ ######################### # Spectral peak lists # ######################### save_spectral_peak_list_1 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_list_1 _Spectral_peak_list.Entry_ID 34979 _Spectral_peak_list.ID 1 _Spectral_peak_list.Name . _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Chem_shift_reference_ID 1 _Spectral_peak_list.Chem_shift_reference_label $chem_shift_reference_1 _Spectral_peak_list.Experiment_ID 3 _Spectral_peak_list.Experiment_name '3D 1H-13C NOESY aliphatic' _Spectral_peak_list.Experiment_class . _Spectral_peak_list.Experiment_type . _Spectral_peak_list.Number_of_spectral_dimensions 3 _Spectral_peak_list.Chemical_shift_list . _Spectral_peak_list.Assigned_chem_shift_list_ID 1 _Spectral_peak_list.Assigned_chem_shift_list_label $assigned_chemical_shifts_1 _Spectral_peak_list.Details . _Spectral_peak_list.Text_data_format text _Spectral_peak_list.Text_data ; # Number of dimensions 3 #FORMAT xeasy3D #INAME 1 H #INAME 2 C #INAME 3 HC #SPECTRUM C13NOESY H C HC 1 4.708 49.100 1.082 1 U -1.73e+03 0 e 0 0 0 0 0 2 1.091 38.752 1.093 1 U -3.78e+05 0 e 0 0 0 0 0 3 1.618 38.760 1.093 1 U -2.39e+05 0 e 0 0 0 0 0 4 0.290 38.702 1.093 1 U -5.49e+04 0 e 0 0 0 0 0 5 0.811 38.739 1.093 1 U -4.88e+04 0 e 0 0 0 0 0 6 3.583 38.793 1.092 1 U -2.49e+04 0 e 0 0 0 0 0 7 4.692 38.657 1.092 1 U -2.66e+04 0 e 0 0 0 0 0 8 4.692 38.657 1.092 1 U -2.66e+04 0 e 0 0 0 0 0 9 3.241 38.596 1.092 1 U -1.43e+04 0 e 0 0 0 0 0 10 4.193 68.084 4.191 1 U -1.57e+05 0 e 0 0 0 0 0 11 4.719 68.128 4.192 1 U -5.62e+04 0 e 0 0 0 0 0 12 8.069 68.043 4.192 1 U -4.72e+04 0 e 0 0 0 0 0 13 1.176 68.072 4.191 1 U -8.92e+04 0 e 0 0 0 0 0 14 4.719 68.128 4.192 1 U -5.62e+04 0 e 0 0 0 0 0 15 1.137 68.539 4.383 1 U -5.14e+04 0 e 0 0 0 0 0 16 1.886 68.522 4.380 1 U -1.85e+04 0 e 0 0 0 0 0 17 3.682 68.578 4.383 1 U -2.44e+04 0 e 0 0 0 0 0 18 4.377 68.546 4.378 1 U -8.35e+04 0 e 0 0 0 0 0 19 4.693 68.449 4.376 1 U -1.26e+04 0 e 0 0 0 0 0 20 4.706 66.944 4.130 1 U -5.4e+04 0 e 0 0 0 0 0 21 4.701 66.987 4.005 1 U -4.54e+04 0 e 0 0 0 0 0 22 4.695 67.113 4.054 1 U -1.09e+04 0 e 0 0 0 0 0 23 4.058 67.008 4.055 1 U -9.07e+05 0 e 0 0 0 0 0 24 4.173 66.985 4.004 1 U -1.74e+05 0 e 0 0 0 0 0 25 4.005 67.004 4.004 1 U -1.38e+06 0 e 0 0 0 0 0 26 1.011 67.010 4.005 1 U -2.39e+05 0 e 0 0 0 0 0 27 1.083 67.028 4.057 1 U -3.39e+04 0 e 0 0 0 0 0 28 1.079 66.920 4.126 1 U -2.8e+05 0 e 0 0 0 0 0 29 1.632 67.055 4.002 1 U -1.92e+04 0 e 0 0 0 0 0 30 1.900 67.110 4.002 1 U -1.42e+04 0 e 0 0 0 0 0 31 1.693 66.902 4.133 1 U -2.61e+04 0 e 0 0 0 0 0 32 4.085 42.908 3.862 1 U -3.16e+04 0 e 0 0 0 0 0 33 4.693 43.091 3.861 1 U -6.15e+04 0 e 0 0 0 0 0 34 1.317 43.113 3.861 1 U -3.02e+04 0 e 0 0 0 0 0 35 1.939 43.058 3.864 1 U -2.72e+04 0 e 0 0 0 0 0 36 2.795 43.018 3.862 1 U -1.28e+04 0 e 0 0 0 0 0 37 3.829 44.435 3.790 1 U -1.15e+05 0 e 0 0 0 0 0 38 7.853 44.339 3.891 1 U -2.95e+04 0 e 0 0 0 0 0 39 7.516 44.366 3.896 1 U -1.5e+04 0 e 0 0 0 0 0 40 7.850 44.496 3.791 1 U -3.29e+04 0 e 0 0 0 0 0 41 7.535 44.458 3.798 1 U -1.21e+04 0 e 0 0 0 0 0 42 8.053 51.875 4.852 1 U -3.79e+04 0 e 0 0 0 0 0 43 7.452 51.829 4.858 1 U -3.4e+04 0 e 0 0 0 0 0 44 4.856 51.842 4.856 1 U -3.17e+05 0 e 0 0 0 0 0 45 3.304 51.841 4.855 1 U -6.12e+04 0 e 0 0 0 0 0 46 2.827 51.846 4.856 1 U -5.04e+04 0 e 0 0 0 0 0 47 1.301 51.890 4.855 1 U -2.25e+04 0 e 0 0 0 0 0 48 0.939 51.859 4.854 1 U -1.69e+04 0 e 0 0 0 0 0 49 0.620 51.856 4.853 1 U -1.48e+04 0 e 0 0 0 0 0 50 0.392 51.776 4.858 1 U -1.41e+04 0 e 0 0 0 0 0 51 6.680 52.340 4.745 1 U -5.16e+04 0 e 0 0 0 0 0 52 4.746 52.265 4.745 1 U -8.48e+04 0 e 0 0 0 0 0 53 3.864 52.356 4.746 1 U -4.94e+04 0 e 0 0 0 0 0 54 3.654 52.280 4.745 1 U -4.13e+04 0 e 0 0 0 0 0 55 3.026 52.313 4.747 1 U -3.04e+04 0 e 0 0 0 0 0 56 1.983 52.345 4.749 1 U -5.55e+04 0 e 0 0 0 0 0 57 5.121 52.298 4.743 1 U -1.76e+04 0 e 0 0 0 0 0 58 3.703 50.013 4.379 1 U -8.5e+04 0 e 0 0 0 0 0 59 3.476 50.031 4.379 1 U -7.6e+04 0 e 0 0 0 0 0 60 4.383 50.070 4.384 1 U -9.74e+04 0 e 0 0 0 0 0 61 6.456 50.052 4.379 1 U -2.58e+04 0 e 0 0 0 0 0 62 1.875 50.037 4.378 1 U -4.71e+04 0 e 0 0 0 0 0 63 1.505 49.997 4.378 1 U -3.5e+04 0 e 0 0 0 0 0 64 1.183 50.038 4.379 1 U -3.17e+04 0 e 0 0 0 0 0 65 4.103 50.003 4.380 1 U -1.2e+04 0 e 0 0 0 0 0 66 2.222 50.200 4.378 1 U -1.1e+04 0 e 0 0 0 0 0 67 4.703 48.585 4.251 1 U -2.85e+04 0 e 0 0 0 0 0 68 4.064 36.811 1.892 1 U -3.58e+04 0 e 0 0 0 0 0 69 4.747 36.614 1.895 1 U -1.33e+04 0 e 0 0 0 0 0 70 1.347 36.858 1.894 1 U -4.35e+04 0 e 0 0 0 0 0 71 0.790 36.832 1.894 1 U -1.24e+05 0 e 0 0 0 0 0 72 1.893 36.797 1.890 1 U -1.54e+05 0 e 0 0 0 0 0 73 7.690 36.832 1.893 1 U -4.66e+04 0 e 0 0 0 0 0 74 2.207 33.494 2.211 1 U -6.39e+06 0 e 0 0 0 0 0 75 1.407 33.450 2.215 1 U 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7.122 61.649 3.937 1 U -2.16e+04 0 e 0 0 0 0 0 1806 4.205 58.884 4.205 1 U -5.83e+05 0 e 0 0 0 0 0 1807 2.801 58.869 4.204 1 U -2.91e+04 0 e 0 0 0 0 0 1808 3.478 56.416 3.475 1 U -1.55e+05 0 e 0 0 0 0 0 1809 4.692 56.344 3.479 1 U -1.46e+04 0 e 0 0 0 0 0 1810 1.289 56.439 3.476 1 U -4.51e+04 0 e 0 0 0 0 0 1811 1.774 56.489 3.476 1 U -3.07e+04 0 e 0 0 0 0 0 1812 2.387 56.370 3.476 1 U -1.32e+04 0 e 0 0 0 0 0 1813 0.017 56.503 3.477 1 U -1.52e+04 0 e 0 0 0 0 0 1814 2.896 56.185 3.474 1 U -1.33e+04 0 e 0 0 0 0 0 1815 3.717 56.219 3.409 1 U -3.14e+04 0 e 0 0 0 0 0 1816 0.338 56.342 3.413 1 U -5.8e+04 0 e 0 0 0 0 0 1817 0.719 56.335 3.413 1 U -3.11e+04 0 e 0 0 0 0 0 1818 0.599 56.348 3.412 1 U -3.12e+04 0 e 0 0 0 0 0 1819 1.039 56.193 3.409 1 U -2.68e+04 0 e 0 0 0 0 0 1820 1.486 56.154 3.404 1 U -5.26e+04 0 e 0 0 0 0 0 1821 2.828 56.337 3.416 1 U -1.48e+04 0 e 0 0 0 0 0 1822 8.650 56.311 3.413 1 U -2.37e+04 0 e 0 0 0 0 0 1823 7.065 55.854 3.390 1 U -3.86e+04 0 e 0 0 0 0 0 1824 3.396 55.967 3.395 1 U -2.32e+05 0 e 0 0 0 0 0 1825 1.713 55.893 3.394 1 U -4.91e+04 0 e 0 0 0 0 0 1826 1.309 55.911 3.391 1 U -3.31e+04 0 e 0 0 0 0 0 1827 0.394 54.854 3.641 1 U -1.17e+05 0 e 0 0 0 0 0 1828 7.002 52.304 4.026 1 U -5.23e+04 0 e 0 0 0 0 0 1829 8.260 52.610 4.021 1 U -2.94e+04 0 e 0 0 0 0 0 1830 2.934 51.827 4.359 1 U -7.96e+04 0 e 0 0 0 0 0 1831 2.621 51.710 4.354 1 U -6.32e+04 0 e 0 0 0 0 0 1832 2.078 52.086 4.359 1 U -5.05e+04 0 e 0 0 0 0 0 1833 2.074 51.915 4.351 1 U -4.75e+04 0 e 0 0 0 0 0 1834 1.280 51.999 4.348 1 U -7.71e+04 0 e 0 0 0 0 0 1835 4.352 51.840 4.348 1 U -3.95e+05 0 e 0 0 0 0 0 1836 8.701 51.828 4.355 1 U -2.82e+04 0 e 0 0 0 0 0 1837 4.097 47.766 3.654 1 U -1.09e+04 0 e 0 0 0 0 0 1838 4.054 47.803 3.657 1 U -1.04e+04 0 e 0 0 0 0 0 1839 3.866 48.143 3.651 1 U -5.3e+04 0 e 0 0 0 0 0 1840 3.652 48.145 3.649 1 U -9.65e+04 0 e 0 0 0 0 0 1841 4.740 48.176 3.652 1 U -3.04e+04 0 e 0 0 0 0 0 1842 1.985 48.153 3.651 1 U -7.79e+04 0 e 0 0 0 0 0 1843 6.676 48.153 3.649 1 U -2.92e+04 0 e 0 0 0 0 0 1844 1.026 53.985 3.969 1 U -1.75e+04 0 e 0 0 0 0 0 1845 2.033 53.834 3.967 1 U -3.49e+04 0 e 0 0 0 0 0 1846 2.719 53.982 3.967 1 U -1.56e+04 0 e 0 0 0 0 0 1847 3.862 43.067 3.862 1 U -1.26e+06 0 e 0 0 0 0 0 1848 3.862 43.067 3.862 1 U -1.26e+06 0 e 0 0 0 0 0 1849 8.112 56.175 3.929 1 U -7.42e+04 0 e 0 0 0 0 0 1850 7.104 56.314 3.937 1 U -6.9e+04 0 e 0 0 0 0 0 1851 7.317 55.914 3.850 1 U -9.92e+03 0 e 0 0 0 0 0 1852 8.358 56.165 3.959 1 U -5.76e+04 0 e 0 0 0 0 0 1853 3.955 56.292 3.956 1 U -1.09e+06 0 e 0 0 0 0 0 1854 3.934 56.225 3.932 1 U -1.12e+06 0 e 0 0 0 0 0 1855 3.955 56.292 3.956 1 U -1.09e+06 0 e 0 0 0 0 0 1856 7.107 56.594 3.949 1 U -7.12e+04 0 e 0 0 0 0 0 1857 6.795 56.607 3.950 1 U -5.31e+04 0 e 0 0 0 0 0 1858 4.691 56.590 3.954 1 U -4.6e+04 0 e 0 0 0 0 0 1859 4.023 51.938 4.022 1 U -8.07e+05 0 e 0 0 0 0 0 1860 3.786 57.834 3.785 1 U -6.12e+05 0 e 0 0 0 0 0 1861 2.994 57.856 3.789 1 U -3.67e+04 0 e 0 0 0 0 0 1862 1.739 57.719 3.791 1 U -1.4e+05 0 e 0 0 0 0 0 1863 2.099 57.743 3.783 1 U -1.96e+05 0 e 0 0 0 0 0 1864 1.495 57.750 3.790 1 U -7.52e+04 0 e 0 0 0 0 0 1865 0.924 57.710 3.780 1 U -5.89e+04 0 e 0 0 0 0 0 1866 7.448 57.860 3.785 1 U -5.11e+04 0 e 0 0 0 0 0 1867 8.196 57.686 3.789 1 U -3.56e+04 0 e 0 0 0 0 0 1868 8.926 57.835 3.784 1 U -4.13e+04 0 e 0 0 0 0 0 1869 1.457 47.962 3.651 1 U -1.73e+04 0 e 0 0 0 0 0 1870 1.886 57.012 3.862 1 U -3.37e+05 0 e 0 0 0 0 0 1871 7.134 56.857 3.864 1 U -3.71e+04 0 e 0 0 0 0 0 1872 9.302 57.195 3.860 1 U -6.22e+04 0 e 0 0 0 0 0 1873 2.206 56.998 3.860 1 U -1.21e+05 0 e 0 0 0 0 0 1874 8.311 47.531 4.807 1 U -2.92e+04 0 e 0 0 0 0 0 1875 8.028 47.517 4.803 1 U -1.8e+04 0 e 0 0 0 0 0 1876 7.700 47.543 4.805 1 U -3.79e+04 0 e 0 0 0 0 0 1877 4.365 52.396 4.744 1 U -1.22e+04 0 e 0 0 0 0 0 1878 7.704 52.088 4.737 1 U -1.57e+04 0 e 0 0 0 0 0 1879 7.137 52.971 4.597 1 U -1.03e+04 0 e 0 0 0 0 0 1880 2.064 52.975 4.598 1 U -1.17e+04 0 e 0 0 0 0 0 1881 3.064 51.779 4.418 1 U -6.65e+04 0 e 0 0 0 0 0 1882 1.815 52.185 4.420 1 U -2.94e+04 0 e 0 0 0 0 0 1883 6.774 51.753 4.353 1 U -3.54e+04 0 e 0 0 0 0 0 1884 6.764 52.088 4.368 1 U -3.5e+04 0 e 0 0 0 0 0 1885 4.708 51.789 4.349 1 U -2.1e+04 0 e 0 0 0 0 0 1886 7.898 51.724 4.356 1 U -1.02e+05 0 e 0 0 0 0 0 1887 0.781 51.815 4.346 1 U -2.96e+04 0 e 0 0 0 0 0 1888 0.598 52.098 4.363 1 U -1.68e+04 0 e 0 0 0 0 0 1889 0.584 51.841 4.348 1 U -1.94e+04 0 e 0 0 0 0 0 1890 4.258 50.029 4.258 1 U -4.84e+06 0 e 0 0 0 0 0 1891 2.266 47.606 3.867 1 U -1.38e+04 0 e 0 0 0 0 0 1892 3.863 47.889 3.864 1 U -8.89e+04 0 e 0 0 0 0 0 1893 2.976 47.893 3.864 1 U -2.94e+04 0 e 0 0 0 0 0 1894 1.980 47.957 3.863 1 U -6.99e+04 0 e 0 0 0 0 0 1895 3.631 47.990 3.860 1 U -4.66e+04 0 e 0 0 0 0 0 1896 4.751 48.035 3.864 1 U -3.21e+04 0 e 0 0 0 0 0 1897 6.683 48.025 3.863 1 U -2.04e+04 0 e 0 0 0 0 0 1898 1.031 55.194 4.239 1 U -1.6e+04 0 e 0 0 0 0 0 1899 0.635 55.176 4.245 1 U -3.51e+04 0 e 0 0 0 0 0 1900 0.602 42.268 2.802 1 U -2.82e+04 0 e 0 0 0 0 0 1901 1.449 42.288 2.797 1 U -2.14e+04 0 e 0 0 0 0 0 1902 4.037 42.290 2.798 1 U -1.23e+04 0 e 0 0 0 0 0 1903 1.450 51.801 4.017 1 U -3.11e+05 0 e 0 0 0 0 0 1904 4.141 55.730 4.357 1 U -7.47e+04 0 e 0 0 0 0 0 1905 4.026 55.635 4.357 1 U -2.58e+04 0 e 0 0 0 0 0 1906 4.258 50.029 4.258 1 U -4.84e+06 0 e 0 0 0 0 0 1907 3.083 62.666 4.141 1 U -1.53e+04 0 e 0 0 0 0 0 1908 0.563 58.318 3.206 1 U -3.56e+04 0 e 0 0 0 0 0 1909 0.913 58.199 3.209 1 U -1.5e+04 0 e 0 0 0 0 0 1910 2.269 58.374 3.206 1 U -2.15e+04 0 e 0 0 0 0 0 1911 1.954 58.382 3.207 1 U -8.68e+04 0 e 0 0 0 0 0 1912 1.619 58.328 3.207 1 U -3.3e+04 0 e 0 0 0 0 0 1913 1.289 58.357 3.205 1 U -2.07e+04 0 e 0 0 0 0 0 1914 3.208 58.352 3.207 1 U -1.84e+05 0 e 0 0 0 0 0 1915 8.187 58.445 3.207 1 U -2.06e+04 0 e 0 0 0 0 0 1916 7.820 58.299 3.210 1 U -1.22e+04 0 e 0 0 0 0 0 1917 8.767 58.557 3.202 1 U -1.18e+04 0 e 0 0 0 0 0 1918 4.708 58.461 3.202 1 U -1.18e+04 0 e 0 0 0 0 0 1919 3.981 58.515 3.207 1 U -1.14e+04 0 e 0 0 0 0 0 1920 3.806 58.496 3.206 1 U -1.18e+04 0 e 0 0 0 0 0 1921 1.484 53.384 3.635 1 U -1.48e+05 0 e 0 0 0 0 0 1922 0.683 50.603 4.135 1 U -2.8e+04 0 e 0 0 0 0 0 1923 0.638 50.422 4.146 1 U -2.93e+04 0 e 0 0 0 0 0 1924 2.789 57.234 4.432 1 U -1.27e+04 0 e 0 0 0 0 0 1925 3.830 58.686 4.205 1 U -1.16e+05 0 e 0 0 0 0 0 1926 4.165 59.212 4.164 1 U -1.64e+06 0 e 0 0 0 0 0 1927 4.699 59.314 4.164 1 U -8.08e+04 0 e 0 0 0 0 0 1928 1.013 59.267 4.164 1 U -1.99e+05 0 e 0 0 0 0 0 1929 8.117 59.070 4.164 1 U -2.2e+04 0 e 0 0 0 0 0 1930 4.491 59.290 4.165 1 U -2.43e+04 0 e 0 0 0 0 0 1931 4.379 59.229 4.166 1 U -2.7e+04 0 e 0 0 0 0 0 1932 3.546 54.362 4.452 1 U -3.54e+04 0 e 0 0 0 0 0 1933 2.656 54.542 4.354 1 U -2.33e+05 0 e 0 0 0 0 0 1934 6.903 54.567 4.354 1 U -1.04e+05 0 e 0 0 0 0 0 1935 1.884 57.660 3.784 1 U -1.17e+05 0 e 0 0 0 0 0 1936 0.766 57.784 3.783 1 U -4.53e+04 0 e 0 0 0 0 0 1937 0.858 56.541 4.080 1 U -3.92e+04 0 e 0 0 0 0 0 1938 1.355 56.480 4.084 1 U -4.3e+04 0 e 0 0 0 0 0 1939 2.452 56.525 4.080 1 U -3.64e+04 0 e 0 0 0 0 0 1940 2.220 56.496 4.081 1 U -8.6e+04 0 e 0 0 0 0 0 1941 2.939 56.592 4.080 1 U -1.52e+04 0 e 0 0 0 0 0 1942 4.295 56.297 4.086 1 U -2.82e+04 0 e 0 0 0 0 0 1943 4.082 56.507 4.083 1 U -2.26e+05 0 e 0 0 0 0 0 1944 8.354 56.432 4.084 1 U -2.97e+04 0 e 0 0 0 0 0 1945 7.317 56.019 4.177 1 U -3.73e+04 0 e 0 0 0 0 0 1946 2.064 55.987 4.178 1 U -1.28e+05 0 e 0 0 0 0 0 1947 1.478 55.935 4.176 1 U -1.11e+05 0 e 0 0 0 0 0 1948 4.175 55.505 4.171 1 U -6.13e+05 0 e 0 0 0 0 0 1949 1.724 55.403 4.169 1 U -8.69e+04 0 e 0 0 0 0 0 1950 3.108 55.443 4.169 1 U -2.58e+04 0 e 0 0 0 0 0 1951 9.121 55.519 4.360 1 U -2.22e+04 0 e 0 0 0 0 0 1952 6.919 55.624 4.462 1 U -6.28e+04 0 e 0 0 0 0 0 1953 1.479 54.609 4.352 1 U -4.65e+04 0 e 0 0 0 0 0 1954 0.881 54.458 4.353 1 U -4.48e+04 0 e 0 0 0 0 0 1955 1.621 53.985 4.092 1 U -1.7e+05 0 e 0 0 0 0 0 1956 4.092 53.968 4.092 1 U -2.67e+06 0 e 0 0 0 0 0 1957 3.699 53.664 4.048 1 U -5e+04 0 e 0 0 0 0 0 1958 4.696 53.959 4.091 1 U -5.04e+04 0 e 0 0 0 0 0 1959 3.699 53.664 4.048 1 U -5e+04 0 e 0 0 0 0 0 1960 1.523 53.329 4.039 1 U -8.88e+04 0 e 0 0 0 0 0 1961 1.862 55.138 4.173 1 U -9.22e+04 0 e 0 0 0 0 0 1962 1.962 59.751 3.816 1 U -7.29e+04 0 e 0 0 0 0 0 1963 0.970 59.772 3.817 1 U -9.64e+04 0 e 0 0 0 0 0 1964 7.887 59.925 3.817 1 U -5.05e+04 0 e 0 0 0 0 0 1965 8.344 59.894 3.817 1 U -8.51e+04 0 e 0 0 0 0 0 1966 4.701 59.831 3.821 1 U -7.85e+04 0 e 0 0 0 0 0 1967 4.195 59.964 3.820 1 U -1.22e+05 0 e 0 0 0 0 0 1968 3.791 59.894 3.816 1 U -9.51e+05 0 e 0 0 0 0 0 1969 4.411 53.482 4.201 1 U -5.64e+04 0 e 0 0 0 0 0 1970 1.906 53.293 4.144 1 U -2.33e+05 0 e 0 0 0 0 0 1971 2.221 53.381 4.143 1 U -1.06e+05 0 e 0 0 0 0 0 1972 4.708 53.235 4.136 1 U -7.41e+04 0 e 0 0 0 0 0 1973 3.765 61.097 3.744 1 U -4.19e+06 0 e 0 0 0 0 0 1974 4.351 61.275 3.744 1 U -8.92e+04 0 e 0 0 0 0 0 1975 4.698 61.188 3.742 1 U -4.4e+04 0 e 0 0 0 0 0 1976 7.452 61.145 3.739 1 U -3.52e+04 0 e 0 0 0 0 0 1977 4.351 61.275 3.744 1 U -8.92e+04 0 e 0 0 0 0 0 1978 4.003 55.177 4.004 1 U -1.44e+06 0 e 0 0 0 0 0 1979 1.014 54.859 4.006 1 U -6.15e+04 0 e 0 0 0 0 0 1980 3.327 40.553 3.109 1 U -1.76e+04 0 e 0 0 0 0 0 1981 7.050 40.606 3.040 1 U -1.94e+04 0 e 0 0 0 0 0 1982 1.742 40.786 3.030 1 U -1.77e+05 0 e 0 0 0 0 0 1983 2.830 39.319 2.830 1 U -2.93e+07 0 e 0 0 0 0 0 1984 1.522 39.291 2.827 1 U -5.05e+05 0 e 0 0 0 0 0 1985 0.898 29.867 2.798 1 U -7.25e+04 0 e 0 0 0 0 0 1986 2.800 29.987 2.790 1 U -2.75e+05 0 e 0 0 0 0 0 1987 4.787 29.752 2.796 1 U -4.66e+04 0 e 0 0 0 0 0 1988 -1.856 40.305 2.827 1 U -3.29e+04 0 e 0 0 0 0 0 1989 -2.200 40.439 2.828 1 U -2.26e+04 0 e 0 0 0 0 0 1990 -0.004 23.215 3.160 1 U -1.35e+04 0 e 0 0 0 0 0 1991 0.572 23.226 3.158 1 U -2e+04 0 e 0 0 0 0 0 1992 1.329 23.245 3.157 1 U -2.48e+04 0 e 0 0 0 0 0 1993 3.159 23.215 3.162 1 U -5.7e+04 0 e 0 0 0 0 0 1994 3.938 23.217 3.168 1 U -2.69e+04 0 e 0 0 0 0 0 1995 8.236 23.225 3.151 1 U -1.49e+04 0 e 0 0 0 0 0 1996 4.034 26.175 3.276 1 U -2.74e+04 0 e 0 0 0 0 0 1997 3.566 26.110 3.273 1 U -3.4e+04 0 e 0 0 0 0 0 1998 3.267 26.158 3.273 1 U -4.72e+04 0 e 0 0 0 0 0 1999 8.787 26.154 3.269 1 U -1.37e+04 0 e 0 0 0 0 0 2000 7.698 26.160 3.274 1 U -3.26e+04 0 e 0 0 0 0 0 2001 7.217 26.119 3.272 1 U -1.51e+04 0 e 0 0 0 0 0 2002 1.281 27.781 3.300 1 U -1.87e+04 0 e 0 0 0 0 0 2003 0.934 27.692 3.301 1 U -1.18e+04 0 e 0 0 0 0 0 2004 0.391 27.759 3.304 1 U -1.98e+04 0 e 0 0 0 0 0 2005 4.856 27.741 3.300 1 U -2.04e+04 0 e 0 0 0 0 0 2006 4.180 27.785 3.304 1 U -1.24e+04 0 e 0 0 0 0 0 2007 3.300 27.779 3.300 1 U -4.35e+04 0 e 0 0 0 0 0 2008 8.664 38.766 1.496 1 U -2.78e+04 0 e 0 0 0 0 0 2009 0.387 38.585 1.377 1 U -5.08e+04 0 e 0 0 0 0 0 2010 3.983 38.694 1.372 1 U -3.09e+04 0 e 0 0 0 0 0 2011 0.379 36.787 0.368 1 U -6.38e+04 0 e 0 0 0 0 0 2012 8.124 34.980 1.769 1 U -1.71e+04 0 e 0 0 0 0 0 2013 7.753 34.798 1.763 1 U -2.88e+04 0 e 0 0 0 0 0 2014 3.778 33.277 2.123 1 U -7.43e+04 0 e 0 0 0 0 0 2015 7.037 31.259 1.702 1 U -4.54e+04 0 e 0 0 0 0 0 2016 1.520 26.248 1.520 1 U -1.53e+07 0 e 0 0 0 0 0 2017 1.520 26.248 1.520 1 U -1.53e+07 0 e 0 0 0 0 0 2018 1.699 24.442 1.695 1 U -4.89e+05 0 e 0 0 0 0 0 2019 2.221 21.058 0.601 1 U -1.55e+05 0 e 0 0 0 0 0 2020 2.774 21.054 0.607 1 U -9.78e+04 0 e 0 0 0 0 0 2021 3.123 21.317 0.612 1 U -9.34e+04 0 e 0 0 0 0 0 2022 8.468 18.454 0.793 1 U -7.23e+04 0 e 0 0 0 0 0 2023 8.268 18.467 0.786 1 U -5.53e+04 0 e 0 0 0 0 0 2024 7.006 18.331 0.784 1 U -9.64e+04 0 e 0 0 0 0 0 2025 -0.181 18.262 0.788 1 U -3.97e+04 0 e 0 0 0 0 0 2026 4.141 16.129 1.295 1 U -3.2e+05 0 e 0 0 0 0 0 2027 4.688 16.054 1.293 1 U -8.97e+04 0 e 0 0 0 0 0 2028 3.829 15.964 1.296 1 U -7.96e+04 0 e 0 0 0 0 0 2029 2.883 21.936 1.368 1 U -9.76e+04 0 e 0 0 0 0 0 2030 1.883 26.511 1.867 1 U -4.05e+06 0 e 0 0 0 0 0 2031 4.149 26.528 1.860 1 U -1.74e+05 0 e 0 0 0 0 0 2032 7.530 26.308 1.857 1 U -5.4e+04 0 e 0 0 0 0 0 2033 3.391 31.402 1.706 1 U -3.7e+04 0 e 0 0 0 0 0 2034 3.752 31.216 1.712 1 U -2.64e+04 0 e 0 0 0 0 0 2035 4.462 21.971 0.799 1 U -1.24e+05 0 e 0 0 0 0 0 2036 3.563 21.887 0.796 1 U -7.05e+04 0 e 0 0 0 0 0 2037 3.152 22.043 0.800 1 U -5.83e+04 0 e 0 0 0 0 0 2038 0.297 21.834 0.801 1 U -5.15e+04 0 e 0 0 0 0 0 2039 -0.029 22.041 0.801 1 U -4.61e+04 0 e 0 0 0 0 0 2040 1.005 21.874 0.800 1 U -1.56e+05 0 e 0 0 0 0 0 2041 1.254 22.004 0.805 1 U -7.75e+04 0 e 0 0 0 0 0 2042 1.374 21.082 0.828 1 U -1.1e+05 0 e 0 0 0 0 0 2043 1.156 21.199 0.819 1 U -5.92e+04 0 e 0 0 0 0 0 2044 0.827 21.088 0.826 1 U -6.95e+05 0 e 0 0 0 0 0 2045 0.616 21.088 0.829 1 U -2.55e+05 0 e 0 0 0 0 0 2046 2.743 21.049 0.827 1 U -5.71e+04 0 e 0 0 0 0 0 2047 1.367 21.177 0.610 1 U -2.22e+05 0 e 0 0 0 0 0 2048 0.827 21.157 0.616 1 U -2.75e+05 0 e 0 0 0 0 0 2049 6.304 22.091 0.613 1 U -4.24e+04 0 e 0 0 0 0 0 2050 7.420 22.210 0.615 1 U -8.32e+04 0 e 0 0 0 0 0 2051 7.183 21.904 0.614 1 U -5.22e+04 0 e 0 0 0 0 0 2052 6.818 22.041 0.615 1 U -1.13e+05 0 e 0 0 0 0 0 2053 0.142 22.031 0.616 1 U -6.2e+04 0 e 0 0 0 0 0 2054 -0.593 22.099 0.616 1 U -1.86e+05 0 e 0 0 0 0 0 2055 3.230 22.137 0.618 1 U -6.5e+04 0 e 0 0 0 0 0 2056 4.026 22.115 0.616 1 U -1.5e+05 0 e 0 0 0 0 0 2057 3.765 21.879 0.614 1 U -1.01e+05 0 e 0 0 0 0 0 2058 3.110 24.590 1.692 1 U -6.42e+04 0 e 0 0 0 0 0 2059 0.637 24.050 1.699 1 U -1.16e+05 0 e 0 0 0 0 0 2060 7.419 24.107 1.700 1 U -4.07e+04 0 e 0 0 0 0 0 2061 1.505 26.003 2.090 1 U -4.74e+04 0 e 0 0 0 0 0 2062 3.519 26.179 2.082 1 U -6.12e+04 0 e 0 0 0 0 0 2063 3.091 56.607 4.522 1 U -3.86e+04 0 e 0 0 0 0 0 2064 8.642 14.528 1.976 1 U -2.07e+04 0 e 0 0 0 0 0 2065 5.980 18.081 0.004 1 U -3.34e+04 0 e 0 0 0 0 0 2066 5.744 18.101 0.001 1 U -7.65e+04 0 e 0 0 0 0 0 2067 7.302 18.222 0.002 1 U -4.48e+04 0 e 0 0 0 0 0 2068 7.120 18.219 -0.001 1 U -2.78e+04 0 e 0 0 0 0 0 2069 6.739 18.117 0.002 1 U -3.08e+04 0 e 0 0 0 0 0 2070 7.752 18.019 0.001 1 U -2.13e+04 0 e 0 0 0 0 0 2071 8.207 18.137 0.002 1 U -4.42e+04 0 e 0 0 0 0 0 2072 8.848 18.022 0.002 1 U -3.28e+04 0 e 0 0 0 0 0 2073 2.155 18.134 -0.003 1 U -2.45e+04 0 e 0 0 0 0 0 2074 4.723 18.876 0.034 1 U -1.55e+04 0 e 0 0 0 0 0 2075 8.326 14.333 -0.024 1 U -2.23e+04 0 e 0 0 0 0 0 2076 8.028 14.236 -0.023 1 U -1.3e+05 0 e 0 0 0 0 0 2077 7.564 14.234 -0.023 1 U -8.71e+04 0 e 0 0 0 0 0 2078 7.312 14.242 -0.022 1 U -3.88e+04 0 e 0 0 0 0 0 2079 6.978 14.177 -0.021 1 U -3.1e+04 0 e 0 0 0 0 0 2080 2.941 14.256 -0.024 1 U -1.98e+04 0 e 0 0 0 0 0 2081 1.242 19.570 0.524 1 U -2.87e+04 0 e 0 0 0 0 0 2082 6.099 22.987 0.285 1 U -6.02e+04 0 e 0 0 0 0 0 2083 7.036 23.058 0.285 1 U -9.1e+04 0 e 0 0 0 0 0 2084 8.674 23.086 0.286 1 U -5.34e+04 0 e 0 0 0 0 0 2085 8.474 23.069 0.283 1 U -1.06e+04 0 e 0 0 0 0 0 2086 8.306 22.907 0.285 1 U -2.63e+04 0 e 0 0 0 0 0 2087 8.023 23.017 0.285 1 U -4.15e+04 0 e 0 0 0 0 0 2088 7.658 22.921 0.284 1 U -1.92e+04 0 e 0 0 0 0 0 2089 1.292 22.485 0.386 1 U -3.03e+05 0 e 0 0 0 0 0 2090 4.711 22.537 0.383 1 U -3.36e+04 0 e 0 0 0 0 0 2091 4.175 22.450 0.383 1 U -5.34e+04 0 e 0 0 0 0 0 2092 0.383 22.631 0.385 1 U -4.13e+06 0 e 0 0 0 0 0 2093 7.290 22.969 0.377 1 U -4.92e+04 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0.890 38.976 2.678 1 U -4.07e+04 0 e 0 0 0 0 0 2345 7.160 39.017 2.682 1 U -2.88e+04 0 e 0 0 0 0 0 2346 7.159 39.023 2.635 1 U -3.13e+04 0 e 0 0 0 0 0 2347 6.902 39.040 2.682 1 U -9.29e+04 0 e 0 0 0 0 0 2348 6.903 39.035 2.637 1 U -1e+05 0 e 0 0 0 0 0 2349 8.372 40.919 2.603 1 U -1.03e+04 0 e 0 0 0 0 0 2350 0.779 63.004 3.479 1 U -4.43e+04 0 e 0 0 0 0 0 2351 0.576 62.987 3.480 1 U -5.29e+04 0 e 0 0 0 0 0 2352 1.765 63.015 3.480 1 U -2.48e+04 0 e 0 0 0 0 0 2353 1.518 62.982 3.481 1 U -4.08e+04 0 e 0 0 0 0 0 2354 1.325 63.080 3.480 1 U -2.06e+04 0 e 0 0 0 0 0 2355 3.482 62.954 3.480 1 U -1.2e+05 0 e 0 0 0 0 0 2356 3.947 62.933 3.479 1 U -1.85e+04 0 e 0 0 0 0 0 2357 7.119 62.982 3.480 1 U -4.22e+04 0 e 0 0 0 0 0 2358 2.142 62.401 3.713 1 U -4.52e+04 0 e 0 0 0 0 0 2359 2.541 51.773 4.418 1 U -7.37e+04 0 e 0 0 0 0 0 2360 8.186 53.277 4.135 1 U -5.37e+04 0 e 0 0 0 0 0 2361 1.272 54.040 4.093 1 U -6.66e+04 0 e 0 0 0 0 0 2362 3.885 56.561 3.881 1 U -9.89e+05 0 e 0 0 0 0 0 2363 1.812 56.216 3.929 1 U -2.56e+05 0 e 0 0 0 0 0 2364 1.791 56.247 3.957 1 U -2.49e+05 0 e 0 0 0 0 0 2365 3.941 59.814 3.917 1 U -6.48e+05 0 e 0 0 0 0 0 2366 4.047 59.519 4.046 1 U -4.76e+05 0 e 0 0 0 0 0 2367 3.738 59.212 3.734 1 U -2.87e+06 0 e 0 0 0 0 0 2368 3.232 59.590 4.047 1 U -6.86e+04 0 e 0 0 0 0 0 2369 7.709 59.691 4.047 1 U -5.21e+04 0 e 0 0 0 0 0 2370 8.110 59.601 4.048 1 U -4.07e+04 0 e 0 0 0 0 0 2371 6.627 59.361 4.050 1 U -3.07e+04 0 e 0 0 0 0 0 2372 7.208 59.786 4.048 1 U -2.57e+04 0 e 0 0 0 0 0 2373 8.100 59.864 3.919 1 U -7.43e+04 0 e 0 0 0 0 0 2374 7.723 59.868 3.916 1 U -3.84e+04 0 e 0 0 0 0 0 2375 8.095 59.646 3.966 1 U -9.31e+04 0 e 0 0 0 0 0 2376 7.723 59.741 3.966 1 U -5.24e+04 0 e 0 0 0 0 0 2377 7.498 60.103 3.962 1 U -1.24e+04 0 e 0 0 0 0 0 2378 3.955 59.493 3.967 1 U -9.54e+05 0 e 0 0 0 0 0 2379 8.787 59.861 3.925 1 U -1.99e+04 0 e 0 0 0 0 0 2380 7.340 53.976 3.966 1 U -2.67e+04 0 e 0 0 0 0 0 2381 8.621 53.968 3.971 1 U -1.79e+04 0 e 0 0 0 0 0 2382 4.023 51.938 4.022 1 U -8.07e+05 0 e 0 0 0 0 0 2383 0.258 55.462 3.801 1 U -4.49e+04 0 e 0 0 0 0 0 2384 0.943 55.475 3.800 1 U -3.42e+04 0 e 0 0 0 0 0 2385 2.013 55.522 3.801 1 U -2.69e+04 0 e 0 0 0 0 0 2386 3.809 55.620 3.798 1 U -7.94e+04 0 e 0 0 0 0 0 2387 3.082 55.571 3.807 1 U -1.67e+04 0 e 0 0 0 0 0 2388 7.045 55.536 3.799 1 U -1.61e+04 0 e 0 0 0 0 0 2389 1.557 57.435 3.599 1 U -5.9e+04 0 e 0 0 0 0 0 2390 1.352 57.455 3.599 1 U -4.15e+04 0 e 0 0 0 0 0 2391 0.704 57.460 3.597 1 U -5.07e+04 0 e 0 0 0 0 0 2392 0.436 58.591 3.988 1 U -1.58e+05 0 e 0 0 0 0 0 2393 0.002 58.565 3.988 1 U -6.65e+04 0 e 0 0 0 0 0 2394 8.374 58.637 4.016 1 U -4.62e+04 0 e 0 0 0 0 0 2395 8.030 58.673 3.986 1 U -5.43e+04 0 e 0 0 0 0 0 2396 4.705 58.592 3.979 1 U -5.84e+04 0 e 0 0 0 0 0 2397 3.611 58.770 3.979 1 U -8.47e+04 0 e 0 0 0 0 0 2398 4.163 59.168 3.971 1 U -3.93e+04 0 e 0 0 0 0 0 2399 8.328 37.072 1.892 1 U -1.7e+04 0 e 0 0 0 0 0 2400 0.974 14.215 -0.022 1 U -1.25e+04 0 e 0 0 0 0 0 2401 0.626 34.272 1.463 1 U -2.35e+04 0 e 0 0 0 0 0 2402 0.609 33.821 1.461 1 U -2.38e+04 0 e 0 0 0 0 0 2403 0.617 22.009 0.616 1 U -4.66e+06 0 e 0 0 0 0 0 2404 7.484 15.362 1.483 1 U -3.29e+05 0 e 0 0 0 0 0 2405 -1.277 18.588 0.885 1 U -8.4e+03 0 e 0 0 0 0 0 2406 0.619 21.071 0.599 1 U -1.96e+06 0 e 0 0 0 0 0 2407 0.635 21.099 0.612 1 U -2.16e+06 0 e 0 0 0 0 0 2408 0.744 22.267 0.745 1 U -1.58e+07 0 e 0 0 0 0 0 2409 3.077 56.013 3.920 1 U -3.33e+04 0 e 0 0 0 0 0 2410 3.023 40.572 3.037 1 U -2.63e+06 0 e 0 0 0 0 0 2411 1.520 26.248 1.520 1 U -1.53e+07 0 e 0 0 0 0 0 2412 7.074 24.854 1.528 1 U -4.26e+04 0 e 0 0 0 0 0 2413 1.528 24.672 1.527 1 U -1.09e+06 0 e 0 0 0 0 0 2414 4.313 61.091 4.313 1 U -2.06e+05 0 e 0 0 0 0 0 2415 6.108 61.147 4.313 1 U -6.75e+04 0 e 0 0 0 0 0 2416 3.083 61.046 4.313 1 U -2.68e+04 0 e 0 0 0 0 0 2417 2.652 61.106 4.310 1 U -3.32e+04 0 e 0 0 0 0 0 2418 0.547 61.123 4.311 1 U -8.95e+04 0 e 0 0 0 0 0 2419 8.201 61.070 4.310 1 U -2.62e+04 0 e 0 0 0 0 0 2420 8.708 61.130 4.313 1 U -2.76e+04 0 e 0 0 0 0 0 2421 7.050 61.109 4.311 1 U -3.83e+04 0 e 0 0 0 0 0 2422 3.150 35.488 3.179 1 U -6.03e+04 0 e 0 0 0 0 0 2423 3.171 35.474 3.113 1 U -4.14e+04 0 e 0 0 0 0 0 2424 4.051 35.534 3.176 1 U -2.01e+04 0 e 0 0 0 0 0 2425 4.058 35.585 3.108 1 U -1.91e+04 0 e 0 0 0 0 0 2426 6.589 35.484 3.177 1 U -1.49e+04 0 e 0 0 0 0 0 2427 6.585 35.406 3.105 1 U -1.35e+04 0 e 0 0 0 0 0 2428 8.115 35.574 3.115 1 U -1.55e+04 0 e 0 0 0 0 0 2429 8.121 35.449 3.177 1 U -1.67e+04 0 e 0 0 0 0 0 2430 8.637 35.481 3.175 1 U -1.09e+04 0 e 0 0 0 0 0 2431 0.798 21.993 0.799 1 U -2e+06 0 e 0 0 0 0 0 2432 1.882 24.751 1.885 1 U -1.62e+06 0 e 0 0 0 0 0 2433 2.541 51.773 4.418 1 U -7.37e+04 0 e 0 0 0 0 0 2434 1.906 26.546 1.923 1 U -2.68e+06 0 e 0 0 0 0 0 2435 1.160 36.702 0.354 1 U -2.05e+04 0 e 0 0 0 0 0 2436 1.727 36.744 0.355 1 U -1.68e+04 0 e 0 0 0 0 0 2437 3.649 36.777 0.347 1 U -1.57e+04 0 e 0 0 0 0 0 2438 3.745 27.246 1.632 1 U -7.11e+04 0 e 0 0 0 0 0 2439 4.696 27.299 1.630 1 U -5.13e+04 0 e 0 0 0 0 0 2440 0.810 27.257 1.626 1 U -4.88e+04 0 e 0 0 0 0 0 2441 1.374 -17.147 3.439 1 U 0 0 e 0 0 0 0 0 2442 1.667 56.506 3.738 1 U -1.35e+05 0 e 0 0 0 0 0 2443 1.382 26.647 1.353 1 U -1.46e+06 0 e 0 0 0 0 0 2444 1.382 56.528 3.733 1 U -4.96e+04 0 e 0 0 0 0 0 2445 3.732 -0.543 1.408 1 U 0 0 e 0 0 0 0 0 2446 3.011 40.522 3.030 1 U -2.79e+06 0 e 0 0 0 0 0 2447 1.724 55.403 4.169 1 U -8.69e+04 0 e 0 0 0 0 0 2448 1.883 26.511 1.867 1 U -4.05e+06 0 e 0 0 0 0 0 2449 2.023 33.528 2.004 1 U -2.42e+06 0 e 0 0 0 0 0 2450 1.963 34.774 1.983 1 U -3.05e+05 0 e 0 0 0 0 0 2451 0.538 14.243 0.540 1 U -1.31e+06 0 e 0 0 0 0 0 2452 0.569 13.386 0.576 1 U -2.64e+05 0 e 0 0 0 0 0 2453 0.800 15.153 0.780 1 U -4.07e+06 0 e 0 0 0 0 0 2454 3.684 63.236 3.698 1 U -4.87e+06 0 e 0 0 0 0 0 2455 0.796 34.573 1.919 1 U -3.25e+04 0 e 0 0 0 0 0 2456 0.582 34.561 1.923 1 U -2.56e+04 0 e 0 0 0 0 0 2457 1.127 13.504 0.578 1 U -3.93e+04 0 e 0 0 0 0 0 2458 0.795 13.513 0.572 1 U -3.53e+04 0 e 0 0 0 0 0 2459 3.036 13.630 0.575 1 U -1.83e+04 0 e 0 0 0 0 0 2460 1.812 13.595 0.576 1 U -2.75e+04 0 e 0 0 0 0 0 2461 3.682 13.282 0.569 1 U -1.28e+04 0 e 0 0 0 0 0 2462 3.752 27.365 1.703 1 U -7.71e+04 0 e 0 0 0 0 0 2463 1.346 15.095 0.778 1 U -3.56e+05 0 e 0 0 0 0 0 2464 4.198 19.763 1.303 1 U -1.89e+05 0 e 0 0 0 0 0 2465 7.811 19.448 1.306 1 U -3.97e+04 0 e 0 0 0 0 0 2466 4.426 53.409 4.426 1 U -5.29e+06 0 e 0 0 0 0 0 2467 7.734 51.738 4.419 1 U -5.71e+04 0 e 0 0 0 0 0 2468 1.882 24.751 1.885 1 U -1.62e+06 0 e 0 0 0 0 0 2469 0.618 11.626 0.623 1 U -2.03e+05 0 e 0 0 0 0 0 2470 6.827 11.670 0.621 1 U -2.42e+04 0 e 0 0 0 0 0 2471 1.880 11.649 0.631 1 U -2.33e+04 0 e 0 0 0 0 0 2472 1.490 11.621 0.619 1 U -1.94e+04 0 e 0 0 0 0 0 2473 3.065 11.699 0.620 1 U -1.74e+04 0 e 0 0 0 0 0 2474 2.767 11.635 0.620 1 U -2.16e+04 0 e 0 0 0 0 0 2475 -0.080 11.635 0.622 1 U -3.27e+04 0 e 0 0 0 0 0 2476 0.267 15.781 1.291 1 U -2.41e+04 0 e 0 0 0 0 0 2477 4.140 50.651 4.140 1 U -1.91e+06 0 e 0 0 0 0 0 2478 1.616 38.691 1.618 1 U -4.29e+05 0 e 0 0 0 0 0 2479 0.920 38.409 0.899 1 U -2.68e+04 0 e 0 0 0 0 0 2480 5.994 39.485 1.460 1 U -8.05e+03 0 e 0 0 0 0 0 2481 5.302 39.384 1.492 1 U -9.19e+03 0 e 0 0 0 0 0 2482 5.080 39.177 1.441 1 U -9.96e+03 0 e 0 0 0 0 0 2483 5.027 39.475 1.391 1 U -8.95e+03 0 e 0 0 0 0 0 2484 4.899 39.039 1.389 1 U -1.17e+04 0 e 0 0 0 0 0 2485 4.673 39.036 1.531 1 U -1.07e+04 0 e 0 0 0 0 0 2486 4.503 39.393 1.474 1 U -1.38e+04 0 e 0 0 0 0 0 2487 4.333 39.442 1.474 1 U -1.66e+04 0 e 0 0 0 0 0 2488 4.159 39.087 1.402 1 U -8.79e+03 0 e 0 0 0 0 0 2489 3.962 39.047 1.406 1 U -8.22e+03 0 e 0 0 0 0 0 2490 3.503 39.106 1.396 1 U -1.24e+04 0 e 0 0 0 0 0 2491 3.412 38.936 1.532 1 U -9.84e+03 0 e 0 0 0 0 0 2492 3.404 38.880 1.503 1 U -1.47e+04 0 e 0 0 0 0 0 2493 2.971 38.963 1.501 1 U -1.28e+04 0 e 0 0 0 0 0 2494 2.879 39.406 1.474 1 U -3.16e+04 0 e 0 0 0 0 0 2495 2.837 39.485 1.535 1 U -2.91e+04 0 e 0 0 0 0 0 2496 2.843 39.405 1.432 1 U -2.08e+04 0 e 0 0 0 0 0 2497 2.828 39.305 1.561 1 U -2.19e+04 0 e 0 0 0 0 0 2498 2.835 39.287 1.446 1 U -2.26e+04 0 e 0 0 0 0 0 2499 2.811 39.312 1.412 1 U -1.68e+04 0 e 0 0 0 0 0 2500 2.803 39.169 1.403 1 U -2.03e+04 0 e 0 0 0 0 0 2501 2.256 39.280 1.402 1 U -1.12e+04 0 e 0 0 0 0 0 2502 -0.039 38.767 1.618 1 U -5.51e+04 0 e 0 0 0 0 0 2503 3.862 44.311 3.891 1 U -1.05e+05 0 e 0 0 0 0 0 2504 0.755 22.648 0.741 1 U -1.11e+07 0 e 0 0 0 0 0 2505 7.179 22.684 0.744 1 U -3.33e+04 0 e 0 0 0 0 0 2506 6.627 59.361 4.050 1 U -3.07e+04 0 e 0 0 0 0 0 2507 4.301 56.674 4.308 1 U -1.96e+05 0 e 0 0 0 0 0 2508 3.765 61.097 3.744 1 U -4.19e+06 0 e 0 0 0 0 0 2509 4.358 55.686 4.359 1 U -8.06e+06 0 e 0 0 0 0 0 2510 3.807 60.431 3.805 1 U -2.27e+06 0 e 0 0 0 0 0 2511 7.367 60.282 3.807 1 U -3.27e+04 0 e 0 0 0 0 0 2512 1.627 30.385 1.645 1 U -2.99e+06 0 e 0 0 0 0 0 2513 8.100 23.025 0.952 1 U -1.25e+04 0 e 0 0 0 0 0 2514 3.103 40.583 3.109 1 U -3.09e+06 0 e 0 0 0 0 0 2515 3.746 26.308 2.959 1 U -1.49e+04 0 e 0 0 0 0 0 2516 3.744 26.004 3.752 1 U -2.42e+04 0 e 0 0 0 0 0 2517 2.963 26.262 3.747 1 U -1.69e+04 0 e 0 0 0 0 0 2518 3.267 26.158 3.273 1 U -4.72e+04 0 e 0 0 0 0 0 2519 3.726 26.369 3.747 1 U -2.33e+04 0 e 0 0 0 0 0 2520 4.130 59.215 4.131 1 U -3.63e+06 0 e 0 0 0 0 0 2521 4.463 55.266 4.464 1 U -1.34e+06 0 e 0 0 0 0 0 2522 10.789 55.634 4.458 1 U -2.58e+04 0 e 0 0 0 0 0 2523 8.880 55.589 4.462 1 U -2.75e+04 0 e 0 0 0 0 0 2524 8.847 55.234 4.447 1 U -2.15e+04 0 e 0 0 0 0 0 2525 -0.093 55.537 4.462 1 U -3.11e+04 0 e 0 0 0 0 0 2526 0.383 22.631 0.385 1 U -4.13e+06 0 e 0 0 0 0 0 2527 6.308 23.055 0.378 1 U -2.03e+04 0 e 0 0 0 0 0 2528 0.397 23.035 0.383 1 U -3.39e+06 0 e 0 0 0 0 0 2529 8.803 59.244 3.969 1 U -2.68e+04 0 e 0 0 0 0 0 2530 7.723 59.741 3.966 1 U -5.24e+04 0 e 0 0 0 0 0 2531 7.723 59.868 3.916 1 U -3.84e+04 0 e 0 0 0 0 0 2532 8.100 59.864 3.919 1 U -7.43e+04 0 e 0 0 0 0 0 2533 3.941 59.814 3.917 1 U -6.48e+05 0 e 0 0 0 0 0 2534 4.165 59.212 4.164 1 U -1.64e+06 0 e 0 0 0 0 0 2535 6.737 59.621 4.119 1 U -3.19e+04 0 e 0 0 0 0 0 2536 7.118 59.449 4.134 1 U -3.36e+04 0 e 0 0 0 0 0 2537 3.793 59.243 4.122 1 U -6.36e+04 0 e 0 0 0 0 0 2538 4.084 59.452 4.119 1 U -1.26e+06 0 e 0 0 0 0 0 2539 2.592 59.652 4.116 1 U -2.29e+04 0 e 0 0 0 0 0 2540 2.824 59.622 4.122 1 U -2.99e+04 0 e 0 0 0 0 0 2541 8.504 59.658 4.118 1 U -3.05e+04 0 e 0 0 0 0 0 2542 7.379 14.165 0.531 1 U -8.76e+03 0 e 0 0 0 0 0 2543 3.948 37.691 3.180 1 U -1.57e+04 0 e 0 0 0 0 0 2544 3.170 37.808 3.175 1 U -3.23e+04 0 e 0 0 0 0 0 2545 2.829 37.718 3.174 1 U -2.55e+04 0 e 0 0 0 0 0 2546 0.008 37.731 3.172 1 U -1.79e+04 0 e 0 0 0 0 0 2547 7.575 37.686 3.173 1 U -1.33e+04 0 e 0 0 0 0 0 2548 7.306 37.690 3.179 1 U -1.93e+04 0 e 0 0 0 0 0 2549 3.196 37.961 2.826 1 U -2.83e+04 0 e 0 0 0 0 0 2550 7.312 37.901 2.841 1 U -3.61e+04 0 e 0 0 0 0 0 2551 7.548 18.196 0.004 1 U -1.4e+04 0 e 0 0 0 0 0 2552 4.494 37.545 2.851 1 U -2.1e+04 0 e 0 0 0 0 0 2553 4.236 38.087 2.753 1 U -4.54e+04 0 e 0 0 0 0 0 2554 5.987 14.173 1.228 1 U -1.88e+04 0 e 0 0 0 0 0 2555 9.611 61.118 4.313 1 U -1.32e+04 0 e 0 0 0 0 0 2556 2.308 60.869 4.305 1 U -1.04e+04 0 e 0 0 0 0 0 2557 4.685 17.068 1.723 1 U -1.59e+04 0 e 0 0 0 0 0 2558 1.332 60.000 4.081 1 U -6.84e+04 0 e 0 0 0 0 0 2559 2.672 36.901 2.348 1 U -4.16e+04 0 e 0 0 0 0 0 2560 2.341 37.027 2.343 1 U -5.96e+04 0 e 0 0 0 0 0 2561 4.598 36.994 2.344 1 U -2.13e+04 0 e 0 0 0 0 0 2562 7.754 36.931 2.353 1 U -1.86e+04 0 e 0 0 0 0 0 2563 0.566 37.020 2.345 1 U -2.81e+04 0 e 0 0 0 0 0 2564 4.387 40.552 1.500 1 U -2.45e+04 0 e 0 0 0 0 0 2565 6.466 40.298 1.501 1 U -2.03e+04 0 e 0 0 0 0 0 2566 7.312 37.901 2.841 1 U -3.61e+04 0 e 0 0 0 0 0 2567 7.550 37.432 2.834 1 U -1.8e+04 0 e 0 0 0 0 0 2568 7.321 38.000 2.840 1 U -3.92e+04 0 e 0 0 0 0 0 2569 3.718 55.832 3.737 1 U -1.21e+05 0 e 0 0 0 0 0 2570 8.116 26.553 1.822 1 U -5.99e+04 0 e 0 0 0 0 0 2571 8.300 26.597 1.849 1 U -9.41e+04 0 e 0 0 0 0 0 2572 2.869 25.986 1.466 1 U -8.52e+04 0 e 0 0 0 0 0 2573 2.758 26.464 1.399 1 U -1.41e+05 0 e 0 0 0 0 0 2574 1.385 26.560 1.395 1 U -1.82e+06 0 e 0 0 0 0 0 2575 2.084 26.479 1.402 1 U -5.32e+04 0 e 0 0 0 0 0 2576 7.067 26.537 1.370 1 U -2.03e+04 0 e 0 0 0 0 0 2577 4.352 26.519 1.403 1 U -3.98e+04 0 e 0 0 0 0 0 2578 2.756 26.344 1.364 1 U -9.03e+04 0 e 0 0 0 0 0 2579 3.882 33.894 2.038 1 U -8.19e+04 0 e 0 0 0 0 0 2580 3.898 33.714 1.965 1 U -6.69e+04 0 e 0 0 0 0 0 2581 4.358 55.686 4.359 1 U -8.06e+06 0 e 0 0 0 0 0 ; loop_ _Spectral_dim.ID _Spectral_dim.Axis_code _Spectral_dim.Spectrometer_frequency _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Under_sampling_type _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Value_first_point _Spectral_dim.Absolute_peak_positions _Spectral_dim.Acquisition _Spectral_dim.Center_frequency_offset _Spectral_dim.Encoding_code _Spectral_dim.Encoded_reduced_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 . . H 1 H . 'not observed' 15.973 ppm . . . 4.7 . . 34979 1 2 . . C 13 C-aliphatic . 'not observed' 68 ppm . . . 38 . . 34979 1 3 . . H 1 C-aliphatic . 'not observed' 15.973 ppm . . . 4.7 . . 34979 1 stop_ save_