data_5363 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 5363 _Entry.Title ; 1H, 13C, and 15N Chemical shifts for hERR2 Protein, 1H chemical shifts for DNA ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2002-05-05 _Entry.Accession_date 2002-05-06 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 2.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _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.Entry_ID 1 Micah Gearhart . D. . 5363 2 Signe Holmbeck . M.A. . 5363 3 Ronald Evans . M. . 5363 4 H. Dyson . Jane . 5363 5 Peter Wright . E. . 5363 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 3 5363 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 846 5363 '13C chemical shifts' 322 5363 '15N chemical shifts' 98 5363 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 . . 2010-07-14 . update BMRB 'update DNA residue label to two-letter code' 5363 2 . . 2003-04-10 . original author 'original release' 5363 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 5363 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code 22541931 _Citation.DOI . _Citation.PubMed_ID 12654265 _Citation.Full_citation . _Citation.Title ; Monomeric Complex of Human Orphan Estrogen Related Receptor 2 with DNA: A Pseudo-dimer Interface Mediates Extended Half-site Recognition ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Mol. Biol.' _Citation.Journal_name_full . _Citation.Journal_volume 327 _Citation.Journal_issue 4 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 819 _Citation.Page_last 832 _Citation.Year 2003 _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.Entry_ID _Citation_author.Citation_ID 1 Micah Gearhart . D. . 5363 1 2 Signe Holmbeck . M.A. . 5363 1 3 Ronald Evans . M. . 5363 1 4 H. Dyson . Jane . 5363 1 5 Peter Wright . E. . 5363 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID ERR2 5363 1 'Hormone Nuclear Receptor' 5363 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_hERR2 _Assembly.Sf_category assembly _Assembly.Sf_framecode system_hERR2 _Assembly.Entry_ID 5363 _Assembly.ID 1 _Assembly.Name 'hERR2-DNA complex' _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 'not reported' _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Assembly_type.Type _Assembly_type.Entry_ID _Assembly_type.Assembly_ID monomer 5363 1 stop_ 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 'hERR2 protein' 1 $hERR2 . . . native . . . . . 5363 1 2 'DNA strand 1' 2 $DNA_strand1 . . . native . . . . . 5363 1 3 'DNA strand 2' 3 $DNA_strand2 . . . native . . . . . 5363 1 4 'ZINC (II) ION' 4 $ZN . . . native . . . . . 5363 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'hERR2-DNA complex' system 5363 1 hERR2 abbreviation 5363 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'transcription factor DNA binding domain' 5363 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_hERR2 _Entity.Sf_category entity _Entity.Sf_framecode hERR2 _Entity.Entry_ID 5363 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'Estrogen Related Receptor 2' _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; AIPKRLCLVCGDIASGYHYG VASCEACKAFFKRTIQGNIE YSCPATNECEITKRRRKSCQ ACRFMKALKVGMLKEGVRLD RVRGGRQKYKRRLDSENS ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 98 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'not reported' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-01-28 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no BMRB 4033 . ERR2 . . . . . 100.00 98 98.98 98.98 8.56e-63 . . . . 5363 1 2 no BMRB 4034 . ERR2_C163A . . . . . 100.00 98 100.00 100.00 8.12e-64 . . . . 5363 1 3 no PDB 1LO1 . "Estrogen Related Receptor 2 Dna Binding Domain In Complex With Dna" . . . . . 98.98 98 100.00 100.00 3.54e-63 . . . . 5363 1 4 no DBJ BAC27656 . "unnamed protein product [Mus musculus]" . . . . . 100.00 433 97.96 98.98 1.07e-60 . . . . 5363 1 5 no DBJ BAC34898 . "unnamed protein product [Mus musculus]" . . . . . 100.00 433 97.96 98.98 9.02e-61 . . . . 5363 1 6 no DBJ BAG73125 . "estrogen-related receptor beta [synthetic construct]" . . . . . 100.00 500 97.96 98.98 2.63e-62 . . . . 5363 1 7 no DBJ BAH02305 . "estrogen-related receptor beta [Homo sapiens]" . . . . . 100.00 433 97.96 98.98 1.20e-60 . . . . 5363 1 8 no EMBL CAA35779 . "unnamed protein product [Homo sapiens]" . . . . . 100.00 433 98.98 98.98 2.12e-61 . . . . 5363 1 9 no EMBL CAA61755 . "estrogen receptor related receptor cDNA-2 [Mus musculus]" . . . . . 100.00 433 97.96 98.98 8.93e-61 . . . . 5363 1 10 no EMBL CAG09135 . "unnamed protein product [Tetraodon nigroviridis]" . . . . . 98.98 434 98.97 98.97 7.95e-61 . . . . 5363 1 11 no EMBL CDQ87849 . "unnamed protein product [Oncorhynchus mykiss]" . . . . . 77.55 173 97.37 98.68 9.64e-46 . . . . 5363 1 12 no GB AAB37687 . "mERR-2 [Mus sp.]" . . . . . 100.00 433 97.96 98.98 8.93e-61 . . . . 5363 1 13 no GB AAC99409 . "nuclear receptor ERRB2 [Homo sapiens]" . . . . . 100.00 500 97.96 98.98 2.63e-62 . . . . 5363 1 14 no GB AAG29619 . "hERRB2 [Homo sapiens]" . . . . . 100.00 262 97.96 98.98 2.21e-61 . . . . 5363 1 15 no GB AAH44858 . "Esrrb protein, partial [Mus musculus]" . . . . . 100.00 434 97.96 98.98 1.05e-60 . . . . 5363 1 16 no GB AAI11278 . "ESRRB protein [Bos taurus]" . . . . . 100.00 478 97.96 98.98 1.66e-59 . . . . 5363 1 17 no PIR B29345 . "steroid hormone receptor ERR2 precursor - human" . . . . . 100.00 433 98.98 98.98 2.12e-61 . . . . 5363 1 18 no PRF 1402310B . "cryptic steroid hormone receptor 2" . . . . . 100.00 433 98.98 98.98 2.12e-61 . . . . 5363 1 19 no REF NP_001008516 . "steroid hormone receptor ERR2 [Rattus norvegicus]" . . . . . 100.00 433 98.98 98.98 2.12e-61 . . . . 5363 1 20 no REF NP_001152972 . "steroid hormone receptor ERR2 isoform 2 [Mus musculus]" . . . . . 100.00 438 97.96 98.98 8.33e-61 . . . . 5363 1 21 no REF NP_001156563 . "estrogen-related receptor beta type 2 [Oryzias latipes]" . . . . . 98.98 431 98.97 98.97 4.80e-61 . . . . 5363 1 22 no REF NP_004443 . "steroid hormone receptor ERR2 [Homo sapiens]" . . . . . 100.00 508 97.96 98.98 5.52e-61 . . . . 5363 1 23 no REF NP_036064 . "steroid hormone receptor ERR2 isoform 1 [Mus musculus]" . . . . . 100.00 454 97.96 98.98 1.30e-60 . . . . 5363 1 24 no SP O95718 . "RecName: Full=Steroid hormone receptor ERR2; AltName: Full=ERR beta-2; AltName: Full=Estrogen receptor-like 2; AltName: Full=Es" . . . . . 100.00 508 97.96 98.98 5.52e-61 . . . . 5363 1 25 no SP P11475 . "RecName: Full=Steroid hormone receptor ERR2; AltName: Full=Estrogen receptor-like 2; AltName: Full=Estrogen-related receptor be" . . . . . 100.00 433 98.98 98.98 2.12e-61 . . . . 5363 1 26 no SP Q61539 . "RecName: Full=Steroid hormone receptor ERR2; AltName: Full=Estrogen receptor-like 2; AltName: Full=Estrogen-related receptor be" . . . . . 100.00 433 97.96 98.98 9.02e-61 . . . . 5363 1 27 no TPG DAA24995 . "TPA: estrogen-related receptor beta [Bos taurus]" . . . . . 100.00 505 97.96 98.98 2.38e-59 . . . . 5363 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'Estrogen Related Receptor 2' common 5363 1 ERR2 abbreviation 5363 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 97 ALA . 5363 1 2 98 ILE . 5363 1 3 99 PRO . 5363 1 4 100 LYS . 5363 1 5 101 ARG . 5363 1 6 102 LEU . 5363 1 7 103 CYS . 5363 1 8 104 LEU . 5363 1 9 105 VAL . 5363 1 10 106 CYS . 5363 1 11 107 GLY . 5363 1 12 108 ASP . 5363 1 13 109 ILE . 5363 1 14 110 ALA . 5363 1 15 111 SER . 5363 1 16 112 GLY . 5363 1 17 113 TYR . 5363 1 18 114 HIS . 5363 1 19 115 TYR . 5363 1 20 116 GLY . 5363 1 21 117 VAL . 5363 1 22 118 ALA . 5363 1 23 119 SER . 5363 1 24 120 CYS . 5363 1 25 121 GLU . 5363 1 26 122 ALA . 5363 1 27 123 CYS . 5363 1 28 124 LYS . 5363 1 29 125 ALA . 5363 1 30 126 PHE . 5363 1 31 127 PHE . 5363 1 32 128 LYS . 5363 1 33 129 ARG . 5363 1 34 130 THR . 5363 1 35 131 ILE . 5363 1 36 132 GLN . 5363 1 37 133 GLY . 5363 1 38 134 ASN . 5363 1 39 135 ILE . 5363 1 40 136 GLU . 5363 1 41 137 TYR . 5363 1 42 138 SER . 5363 1 43 139 CYS . 5363 1 44 140 PRO . 5363 1 45 141 ALA . 5363 1 46 142 THR . 5363 1 47 143 ASN . 5363 1 48 144 GLU . 5363 1 49 145 CYS . 5363 1 50 146 GLU . 5363 1 51 147 ILE . 5363 1 52 148 THR . 5363 1 53 149 LYS . 5363 1 54 150 ARG . 5363 1 55 151 ARG . 5363 1 56 152 ARG . 5363 1 57 153 LYS . 5363 1 58 154 SER . 5363 1 59 155 CYS . 5363 1 60 156 GLN . 5363 1 61 157 ALA . 5363 1 62 158 CYS . 5363 1 63 159 ARG . 5363 1 64 160 PHE . 5363 1 65 161 MET . 5363 1 66 162 LYS . 5363 1 67 163 ALA . 5363 1 68 164 LEU . 5363 1 69 165 LYS . 5363 1 70 166 VAL . 5363 1 71 167 GLY . 5363 1 72 168 MET . 5363 1 73 169 LEU . 5363 1 74 170 LYS . 5363 1 75 171 GLU . 5363 1 76 172 GLY . 5363 1 77 173 VAL . 5363 1 78 174 ARG . 5363 1 79 175 LEU . 5363 1 80 176 ASP . 5363 1 81 177 ARG . 5363 1 82 178 VAL . 5363 1 83 179 ARG . 5363 1 84 180 GLY . 5363 1 85 181 GLY . 5363 1 86 182 ARG . 5363 1 87 183 GLN . 5363 1 88 184 LYS . 5363 1 89 185 TYR . 5363 1 90 186 LYS . 5363 1 91 187 ARG . 5363 1 92 188 ARG . 5363 1 93 189 LEU . 5363 1 94 190 ASP . 5363 1 95 191 SER . 5363 1 96 192 GLU . 5363 1 97 193 ASN . 5363 1 98 194 SER . 5363 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 . ALA 1 1 5363 1 . ILE 2 2 5363 1 . PRO 3 3 5363 1 . LYS 4 4 5363 1 . ARG 5 5 5363 1 . LEU 6 6 5363 1 . CYS 7 7 5363 1 . LEU 8 8 5363 1 . VAL 9 9 5363 1 . CYS 10 10 5363 1 . GLY 11 11 5363 1 . ASP 12 12 5363 1 . ILE 13 13 5363 1 . ALA 14 14 5363 1 . SER 15 15 5363 1 . GLY 16 16 5363 1 . TYR 17 17 5363 1 . HIS 18 18 5363 1 . TYR 19 19 5363 1 . GLY 20 20 5363 1 . VAL 21 21 5363 1 . ALA 22 22 5363 1 . SER 23 23 5363 1 . CYS 24 24 5363 1 . GLU 25 25 5363 1 . ALA 26 26 5363 1 . CYS 27 27 5363 1 . LYS 28 28 5363 1 . ALA 29 29 5363 1 . PHE 30 30 5363 1 . PHE 31 31 5363 1 . LYS 32 32 5363 1 . ARG 33 33 5363 1 . THR 34 34 5363 1 . ILE 35 35 5363 1 . GLN 36 36 5363 1 . GLY 37 37 5363 1 . ASN 38 38 5363 1 . ILE 39 39 5363 1 . GLU 40 40 5363 1 . TYR 41 41 5363 1 . SER 42 42 5363 1 . CYS 43 43 5363 1 . PRO 44 44 5363 1 . ALA 45 45 5363 1 . THR 46 46 5363 1 . ASN 47 47 5363 1 . GLU 48 48 5363 1 . CYS 49 49 5363 1 . GLU 50 50 5363 1 . ILE 51 51 5363 1 . THR 52 52 5363 1 . LYS 53 53 5363 1 . ARG 54 54 5363 1 . ARG 55 55 5363 1 . ARG 56 56 5363 1 . LYS 57 57 5363 1 . SER 58 58 5363 1 . CYS 59 59 5363 1 . GLN 60 60 5363 1 . ALA 61 61 5363 1 . CYS 62 62 5363 1 . ARG 63 63 5363 1 . PHE 64 64 5363 1 . MET 65 65 5363 1 . LYS 66 66 5363 1 . ALA 67 67 5363 1 . LEU 68 68 5363 1 . LYS 69 69 5363 1 . VAL 70 70 5363 1 . GLY 71 71 5363 1 . MET 72 72 5363 1 . LEU 73 73 5363 1 . LYS 74 74 5363 1 . GLU 75 75 5363 1 . GLY 76 76 5363 1 . VAL 77 77 5363 1 . ARG 78 78 5363 1 . LEU 79 79 5363 1 . ASP 80 80 5363 1 . ARG 81 81 5363 1 . VAL 82 82 5363 1 . ARG 83 83 5363 1 . GLY 84 84 5363 1 . GLY 85 85 5363 1 . ARG 86 86 5363 1 . GLN 87 87 5363 1 . LYS 88 88 5363 1 . TYR 89 89 5363 1 . LYS 90 90 5363 1 . ARG 91 91 5363 1 . ARG 92 92 5363 1 . LEU 93 93 5363 1 . ASP 94 94 5363 1 . SER 95 95 5363 1 . GLU 96 96 5363 1 . ASN 97 97 5363 1 . SER 98 98 5363 1 stop_ save_ save_DNA_strand1 _Entity.Sf_category entity _Entity.Sf_framecode DNA_strand1 _Entity.Entry_ID 5363 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name 'DNA Strand1' _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polydeoxyribonucleotide _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code GCTCAAGGTCACG _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 13 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'DNA Strand1' common 5363 2 'DNA Strand1' abbreviation 5363 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 . DG . 5363 2 2 . DC . 5363 2 3 . DT . 5363 2 4 . DC . 5363 2 5 . DA . 5363 2 6 . DA . 5363 2 7 . DG . 5363 2 8 . DG . 5363 2 9 . DT . 5363 2 10 . DC . 5363 2 11 . DA . 5363 2 12 . DC . 5363 2 13 . DG . 5363 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 . DG 1 1 5363 2 . DC 2 2 5363 2 . DT 3 3 5363 2 . DC 4 4 5363 2 . DA 5 5 5363 2 . DA 6 6 5363 2 . DG 7 7 5363 2 . DG 8 8 5363 2 . DT 9 9 5363 2 . DC 10 10 5363 2 . DA 11 11 5363 2 . DC 12 12 5363 2 . DG 13 13 5363 2 stop_ save_ save_DNA_strand2 _Entity.Sf_category entity _Entity.Sf_framecode DNA_strand2 _Entity.Entry_ID 5363 _Entity.ID 3 _Entity.BMRB_code . _Entity.Name 'DNA Strand2' _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polydeoxyribonucleotide _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code CGTGACCTTGAGC _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 13 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 3 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'DNA Strand2' common 5363 3 'DNA Strand2' abbreviation 5363 3 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 14 DC . 5363 3 2 15 DG . 5363 3 3 16 DT . 5363 3 4 17 DG . 5363 3 5 18 DA . 5363 3 6 19 DC . 5363 3 7 20 DC . 5363 3 8 21 DT . 5363 3 9 22 DT . 5363 3 10 23 DG . 5363 3 11 24 DA . 5363 3 12 25 DG . 5363 3 13 26 DC . 5363 3 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 . DC 1 1 5363 3 . DG 2 2 5363 3 . DT 3 3 5363 3 . DG 4 4 5363 3 . DA 5 5 5363 3 . DC 6 6 5363 3 . DC 7 7 5363 3 . DT 8 8 5363 3 . DT 9 9 5363 3 . DG 10 10 5363 3 . DA 11 11 5363 3 . DG 12 12 5363 3 . DC 13 13 5363 3 stop_ save_ save_ZN _Entity.Sf_category entity _Entity.Sf_framecode ZN _Entity.Entry_ID 5363 _Entity.ID 4 _Entity.BMRB_code . _Entity.Name ZN _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer . _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID ZN _Entity.Nonpolymer_comp_label $chem_comp_ZN _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 4 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . ZN . 5363 4 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 5363 _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.Subvariant _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.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $hERR2 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . . . . . . . . . 5363 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 5363 _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_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _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.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $hERR2 . 'recombinant technology' 'Escherichia coli' 'E. Coli' . . Escherichia coli 'BL21 (DE3)' . . . . . . . . . . . . plasmid . . pET-24a . . . 'Approximate Yield: 6 mgs/liter.' . . 5363 1 2 2 $DNA_strand1 . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . 'Synthesized by Operon Technologies and purified in-house.' . . 5363 1 3 3 $DNA_strand2 . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . 'Synthesized by Operon Technologies and purified in-house.' . . 5363 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_ZN _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_ZN _Chem_comp.Entry_ID 5363 _Chem_comp.ID ZN _Chem_comp.Provenance . _Chem_comp.Name 'ZINC ION' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code ZN _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 1999-07-08 _Chem_comp.Modified_date 2011-06-04 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code ZN _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 2 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula Zn _Chem_comp.Formula_weight 65.409 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Fri Jun 10 14:23:33 2011 ; _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 [Zn+2] SMILES ACDLabs 10.04 5363 ZN [Zn++] SMILES_CANONICAL CACTVS 3.341 5363 ZN [Zn++] SMILES CACTVS 3.341 5363 ZN [Zn+2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 5363 ZN [Zn+2] SMILES 'OpenEye OEToolkits' 1.5.0 5363 ZN InChI=1S/Zn/q+2 InChI InChI 1.03 5363 ZN PTFCDOFLOPIGGS-UHFFFAOYSA-N InChIKey InChI 1.03 5363 ZN 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 zinc 'SYSTEMATIC NAME' ACDLabs 10.04 5363 ZN 'zinc(+2) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 5363 ZN 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 ZN . ZN . . ZN . . N 2 . . . . no no . . . . 0.000 . 0.000 . 0.000 . 0.000 0.000 0.000 1 . 5363 ZN stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_Sample_1 _Sample.Sf_category sample _Sample.Sf_framecode Sample_1 _Sample.Entry_ID 5363 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _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 'Estrogen Related Receptor 2' '[U-13C; U-15N]' . . 1 $hERR2 . . 0.5 . . mM . . . . 5363 1 2 'DNA Strand1' . . . 2 $DNA_strand1 . . 0.5 . . mM . . . . 5363 1 3 'DNA Strand2' . . . 3 $DNA_strand2 . . 0.5 . . mM . . . . 5363 1 4 'ZINC (II) ION' . . . 4 $ZN . . 0.5 . . mM . . . . 5363 1 5 K2SO4 . . . . . . . 20 . . mM . . . . 5363 1 6 ZnSO4 . . . . . . . 50 . . mM . . . . 5363 1 7 'dithiothreitol (DTT)' . . . . . . . 2 . . mM . . . . 5363 1 8 NaN3 . . . . . . . 0.001 . . % . . . . 5363 1 stop_ save_ save_Sample_2 _Sample.Sf_category sample _Sample.Sf_framecode Sample_2 _Sample.Entry_ID 5363 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _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 'Estrogen Related Receptor 2' [U-15N] . . 1 $hERR2 . . 0.5 . . mM . . . . 5363 2 2 'DNA Strand1' . . . 2 $DNA_strand1 . . 0.5 . . mM . . . . 5363 2 3 'DNA Strand2' . . . 3 $DNA_strand2 . . 0.5 . . mM . . . . 5363 2 4 'ZINC (II) ION' . . . 4 $ZN . . 0.5 . . mM . . . . 5363 2 5 K2SO4 . . . . . . . 20 . . mM . . . . 5363 2 6 ZnSO4 . . . . . . . 50 . . mM . . . . 5363 2 7 'dithiothreitol (DTT)' . . . . . . . 2 . . mM . . . . 5363 2 8 NaN3 . . . . . . . 0.001 . . % . . . . 5363 2 stop_ save_ save_Sample_3 _Sample.Sf_category sample _Sample.Sf_framecode Sample_3 _Sample.Entry_ID 5363 _Sample.ID 3 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _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 'Estrogen Related Receptor 2' [U-15N] . . 1 $hERR2 . . 0.5 . . mM . . . . 5363 3 2 K2SO4 . . . . . . . 20 . . mM . . . . 5363 3 3 ZnSO4 . . . . . . . 50 . . mM . . . . 5363 3 4 'dithiothreitol (DTT)' . . . . . . . 2 . . mM . . . . 5363 3 5 NaN3 . . . . . . . 0.001 . . % . . . . 5363 3 stop_ save_ save_sample_4 _Sample.Sf_category sample _Sample.Sf_framecode sample_4 _Sample.Entry_ID 5363 _Sample.ID 4 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _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 'DNA Strand1' . . . 2 $DNA_strand1 . . 0.5 . . mM . . . . 5363 4 2 'DNA Strand2' . . . 3 $DNA_strand2 . . 0.5 . . mM . . . . 5363 4 3 K2SO4 . . . . . . . 20 . . mM . . . . 5363 4 4 ZnSO4 . . . . . . . 50 . . mM . . . . 5363 4 5 'dithiothreitol (DTT)' . . . . . . . 2 . . mM . . . . 5363 4 6 NaN3 . . . . . . . 0.001 . . % . . . . 5363 4 stop_ save_ ####################### # Sample conditions # ####################### save_cond1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode cond1 _Sample_condition_list.Entry_ID 5363 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 6.8 0.1 n/a 5363 1 temperature 310 1 K 5363 1 stop_ save_ ############################ # Computer software used # ############################ save_NMRView _Software.Sf_category software _Software.Sf_framecode NMRView _Software.Entry_ID 5363 _Software.ID 1 _Software.Name NMRView _Software.Version 4.2 _Software.Details ; Johnson, B. A. and Blevins, R. A. (1994). NMRView: A computer program for the visualization and analysis of NMR data. J.Chem.Phys. 29, 1012-1014. ; loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'spectral analysis' 5363 1 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 5363 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX _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 5363 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DMX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 750 save_ save_NMR_spectrometer_3 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_3 _NMR_spectrometer.Entry_ID 5363 _NMR_spectrometer.ID 3 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 5363 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 NMR_spectrometer_1 Bruker DRX . 600 . . . 5363 1 2 NMR_spectrometer_2 Bruker DMX . 750 . . . 5363 1 3 NMR_spectrometer_3 Bruker DRX . 800 . . . 5363 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 5363 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 HNCA . . . . . . . . . . . . . . . . 1 $cond1 . . . . . . . . . . . . . . . . . . . . . 5363 1 2 HNCOCA . . . . . . . . . . . . . . . . 1 $cond1 . . . . . . . . . . . . . . . . . . . . . 5363 1 3 HNCO . . . . . . . . . . . . . . . . 1 $cond1 . . . . . . . . . . . . . . . . . . . . . 5363 1 4 HCACO . . . . . . . . . . . . . . . . 1 $cond1 . . . . . . . . . . . . . . . . . . . . . 5363 1 5 (H)CCH-COSY . . . . . . . . . . . . . . . . 1 $cond1 . . . . . . . . . . . . . . . . . . . . . 5363 1 6 '(H)CCH TOCSY' . . . . . . . . . . . . . . . . 1 $cond1 . . . . . . . . . . . . . . . . . . . . . 5363 1 7 HNHA . . . . . . . . . . . . . . . . 1 $cond1 . . . . . . . . . . . . . . . . . . . . . 5363 1 8 HNHB . . . . . . . . . . . . . . . . 1 $cond1 . . . . . . . . . . . . . . . . . . . . . 5363 1 9 HA(CA)HB-COSY . . . . . . . . . . . . . . . . 1 $cond1 . . . . . . . . . . . . . . . . . . . . . 5363 1 10 '2D [13C,15N ] u2-filtered TOCSY' . . . . . . . . . . . . . . . . 1 $cond1 . . . . . . . . . . . . . . . . . . . . . 5363 1 11 '2D [13C,15N] u1,u2-filtered NOESY' . . . . . . . . . . . . . . . . 1 $cond1 . . . . . . . . . . . . . . . . . . . . . 5363 1 12 '3D 15N separated NOESY' . . . . . . . . . . . . . . . . 1 $cond1 . . . . . . . . . . . . . . . . . . . . . 5363 1 13 '3D 13C-separated NOESY' . . . . . . . . . . . . . . . . 1 $cond1 . . . . . . . . . . . . . . . . . . . . . 5363 1 stop_ save_ save_NMR_spec_expt__0_1 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_1 _NMR_spec_expt.Entry_ID 5363 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name HNCA _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID 1 _NMR_spec_expt.Software_label $NMRView _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_2 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_2 _NMR_spec_expt.Entry_ID 5363 _NMR_spec_expt.ID 2 _NMR_spec_expt.Name HNCOCA _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID 1 _NMR_spec_expt.Software_label $NMRView _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_3 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_3 _NMR_spec_expt.Entry_ID 5363 _NMR_spec_expt.ID 3 _NMR_spec_expt.Name HNCO _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID 1 _NMR_spec_expt.Software_label $NMRView _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_4 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_4 _NMR_spec_expt.Entry_ID 5363 _NMR_spec_expt.ID 4 _NMR_spec_expt.Name HCACO _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID 1 _NMR_spec_expt.Software_label $NMRView _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_5 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_5 _NMR_spec_expt.Entry_ID 5363 _NMR_spec_expt.ID 5 _NMR_spec_expt.Name (H)CCH-COSY _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID 1 _NMR_spec_expt.Software_label $NMRView _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_6 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_6 _NMR_spec_expt.Entry_ID 5363 _NMR_spec_expt.ID 6 _NMR_spec_expt.Name '(H)CCH TOCSY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID 1 _NMR_spec_expt.Software_label $NMRView _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_7 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_7 _NMR_spec_expt.Entry_ID 5363 _NMR_spec_expt.ID 7 _NMR_spec_expt.Name HNHA _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID 1 _NMR_spec_expt.Software_label $NMRView _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_8 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_8 _NMR_spec_expt.Entry_ID 5363 _NMR_spec_expt.ID 8 _NMR_spec_expt.Name HNHB _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID 1 _NMR_spec_expt.Software_label $NMRView _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_9 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_9 _NMR_spec_expt.Entry_ID 5363 _NMR_spec_expt.ID 9 _NMR_spec_expt.Name HA(CA)HB-COSY _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID 1 _NMR_spec_expt.Software_label $NMRView _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_10 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_10 _NMR_spec_expt.Entry_ID 5363 _NMR_spec_expt.ID 10 _NMR_spec_expt.Name '2D [13C,15N ] u2-filtered TOCSY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID 1 _NMR_spec_expt.Software_label $NMRView _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_11 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_11 _NMR_spec_expt.Entry_ID 5363 _NMR_spec_expt.ID 11 _NMR_spec_expt.Name '2D [13C,15N] u1,u2-filtered NOESY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID 1 _NMR_spec_expt.Software_label $NMRView _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_12 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_12 _NMR_spec_expt.Entry_ID 5363 _NMR_spec_expt.ID 12 _NMR_spec_expt.Name '3D 15N separated NOESY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID 1 _NMR_spec_expt.Software_label $NMRView _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_13 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_13 _NMR_spec_expt.Entry_ID 5363 _NMR_spec_expt.ID 13 _NMR_spec_expt.Name '3D 13C-separated NOESY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID 1 _NMR_spec_expt.Software_label $NMRView _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference _Chem_shift_reference.Entry_ID 5363 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 DSS 'methyl protons' . . . . ppm 0.0 internal direct 1.0 . . . 1 $entry_citation . . 1 $entry_citation 5363 1 N 15 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.101329118 . . . 1 $entry_citation . . 1 $entry_citation 5363 1 C 13 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.251449530 . . . 1 $entry_citation . . 1 $entry_citation 5363 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_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 5363 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $cond1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _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 $Sample_1 . 5363 1 . . 2 $Sample_2 . 5363 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 ALA CA C 13 49.850 . . 1 . . . . 97 . . . 5363 1 2 . 1 1 1 1 ALA HA H 1 4.110 . . 1 . . . . 97 . . . 5363 1 3 . 1 1 1 1 ALA CB C 13 20.080 . . 1 . . . . 97 . . . 5363 1 4 . 1 1 1 1 ALA HB1 H 1 1.480 . . 1 . . . . 97 . . . 5363 1 5 . 1 1 1 1 ALA HB2 H 1 1.480 . . 1 . . . . 97 . . . 5363 1 6 . 1 1 1 1 ALA HB3 H 1 1.480 . . 1 . . . . 97 . . . 5363 1 7 . 1 1 2 2 ILE CA C 13 56.941 . . 1 . . . . 98 . . . 5363 1 8 . 1 1 2 2 ILE HA H 1 4.503 . . 1 . . . . 98 . . . 5363 1 9 . 1 1 2 2 ILE CB C 13 36.703 . . 1 . . . . 98 . . . 5363 1 10 . 1 1 2 2 ILE HB H 1 1.855 . . 1 . . . . 98 . . . 5363 1 11 . 1 1 2 2 ILE CG2 C 13 14.773 . . 2 . . . . 98 . . . 5363 1 12 . 1 1 2 2 ILE HG21 H 1 0.970 . . 4 . . . . 98 . . . 5363 1 13 . 1 1 2 2 ILE HG22 H 1 0.970 . . 4 . . . . 98 . . . 5363 1 14 . 1 1 2 2 ILE HG23 H 1 0.970 . . 4 . . . . 98 . . . 5363 1 15 . 1 1 2 2 ILE CG1 C 13 24.919 . . 2 . . . . 98 . . . 5363 1 16 . 1 1 2 2 ILE HG12 H 1 1.512 . . 2 . . . . 98 . . . 5363 1 17 . 1 1 2 2 ILE HG13 H 1 1.186 . . 2 . . . . 98 . . . 5363 1 18 . 1 1 2 2 ILE CD1 C 13 10.889 . . 1 . . . . 98 . . . 5363 1 19 . 1 1 2 2 ILE HD11 H 1 0.833 . . 1 . . . . 98 . . . 5363 1 20 . 1 1 2 2 ILE HD12 H 1 0.833 . . 1 . . . . 98 . . . 5363 1 21 . 1 1 2 2 ILE HD13 H 1 0.833 . . 1 . . . . 98 . . . 5363 1 22 . 1 1 3 3 PRO CD C 13 49.126 . . 1 . . . . 99 . . . 5363 1 23 . 1 1 3 3 PRO HD2 H 1 3.661 . . 2 . . . . 99 . . . 5363 1 24 . 1 1 3 3 PRO HD3 H 1 3.877 . . 2 . . . . 99 . . . 5363 1 25 . 1 1 3 3 PRO CG C 13 25.442 . . 1 . . . . 99 . . . 5363 1 26 . 1 1 3 3 PRO HG2 H 1 1.981 . . 1 . . . . 99 . . . 5363 1 27 . 1 1 3 3 PRO HG3 H 1 1.981 . . 1 . . . . 99 . . . 5363 1 28 . 1 1 3 3 PRO CB C 13 29.887 . . 1 . . . . 99 . . . 5363 1 29 . 1 1 3 3 PRO HB2 H 1 2.258 . . 2 . . . . 99 . . . 5363 1 30 . 1 1 3 3 PRO HB3 H 1 1.835 . . 2 . . . . 99 . . . 5363 1 31 . 1 1 3 3 PRO CA C 13 61.127 . . 1 . . . . 99 . . . 5363 1 32 . 1 1 3 3 PRO HA H 1 4.398 . . 1 . . . . 99 . . . 5363 1 33 . 1 1 4 4 LYS N N 15 121.110 . . 1 . . . . 100 . . . 5363 1 34 . 1 1 4 4 LYS H H 1 8.210 . . 1 . . . . 100 . . . 5363 1 35 . 1 1 4 4 LYS CA C 13 54.117 . . 1 . . . . 100 . . . 5363 1 36 . 1 1 4 4 LYS HA H 1 4.294 . . 1 . . . . 100 . . . 5363 1 37 . 1 1 4 4 LYS CB C 13 31.009 . . 1 . . . . 100 . . . 5363 1 38 . 1 1 4 4 LYS HB2 H 1 1.798 . . 2 . . . . 100 . . . 5363 1 39 . 1 1 4 4 LYS HB3 H 1 1.726 . . 2 . . . . 100 . . . 5363 1 40 . 1 1 4 4 LYS CG C 13 21.371 . . 1 . . . . 100 . . . 5363 1 41 . 1 1 4 4 LYS HG2 H 1 1.387 . . 1 . . . . 100 . . . 5363 1 42 . 1 1 4 4 LYS HG3 H 1 1.387 . . 1 . . . . 100 . . . 5363 1 43 . 1 1 4 4 LYS CD C 13 27.036 . . 1 . . . . 100 . . . 5363 1 44 . 1 1 4 4 LYS HD2 H 1 1.685 . . 1 . . . . 100 . . . 5363 1 45 . 1 1 4 4 LYS HD3 H 1 1.685 . . 1 . . . . 100 . . . 5363 1 46 . 1 1 4 4 LYS CE C 13 39.818 . . 1 . . . . 100 . . . 5363 1 47 . 1 1 4 4 LYS HE2 H 1 2.969 . . 1 . . . . 100 . . . 5363 1 48 . 1 1 4 4 LYS HE3 H 1 2.969 . . 1 . . . . 100 . . . 5363 1 49 . 1 1 5 5 ARG CA C 13 53.114 . . 1 . . . . 101 . . . 5363 1 50 . 1 1 5 5 ARG HA H 1 4.398 . . 1 . . . . 101 . . . 5363 1 51 . 1 1 5 5 ARG CB C 13 29.647 . . 1 . . . . 101 . . . 5363 1 52 . 1 1 5 5 ARG HB2 H 1 1.715 . . 2 . . . . 101 . . . 5363 1 53 . 1 1 5 5 ARG HB3 H 1 1.643 . . 2 . . . . 101 . . . 5363 1 54 . 1 1 5 5 ARG CG C 13 25.148 . . 1 . . . . 101 . . . 5363 1 55 . 1 1 5 5 ARG HG2 H 1 1.564 . . 2 . . . . 101 . . . 5363 1 56 . 1 1 5 5 ARG HG3 H 1 1.525 . . 2 . . . . 101 . . . 5363 1 57 . 1 1 5 5 ARG CD C 13 41.128 . . 1 . . . . 101 . . . 5363 1 58 . 1 1 5 5 ARG HD2 H 1 3.180 . . 2 . . . . 101 . . . 5363 1 59 . 1 1 5 5 ARG HD3 H 1 3.119 . . 2 . . . . 101 . . . 5363 1 60 . 1 1 6 6 LEU N N 15 121.580 . . 1 . . . . 102 . . . 5363 1 61 . 1 1 6 6 LEU H H 1 7.890 . . 1 . . . . 102 . . . 5363 1 62 . 1 1 6 6 LEU CA C 13 51.590 . . 1 . . . . 102 . . . 5363 1 63 . 1 1 6 6 LEU HA H 1 4.740 . . 1 . . . . 102 . . . 5363 1 64 . 1 1 6 6 LEU CB C 13 41.750 . . 1 . . . . 102 . . . 5363 1 65 . 1 1 6 6 LEU HB2 H 1 1.230 . . 2 . . . . 102 . . . 5363 1 66 . 1 1 6 6 LEU HB3 H 1 1.600 . . 2 . . . . 102 . . . 5363 1 67 . 1 1 6 6 LEU CG C 13 25.120 . . 1 . . . . 102 . . . 5363 1 68 . 1 1 6 6 LEU HG H 1 1.610 . . 1 . . . . 102 . . . 5363 1 69 . 1 1 6 6 LEU CD1 C 13 23.370 . . 2 . . . . 102 . . . 5363 1 70 . 1 1 6 6 LEU HD11 H 1 0.880 . . 4 . . . . 102 . . . 5363 1 71 . 1 1 6 6 LEU HD12 H 1 0.880 . . 4 . . . . 102 . . . 5363 1 72 . 1 1 6 6 LEU HD13 H 1 0.880 . . 4 . . . . 102 . . . 5363 1 73 . 1 1 6 6 LEU CD2 C 13 20.750 . . 2 . . . . 102 . . . 5363 1 74 . 1 1 6 6 LEU HD21 H 1 0.750 . . 4 . . . . 102 . . . 5363 1 75 . 1 1 6 6 LEU HD22 H 1 0.750 . . 4 . . . . 102 . . . 5363 1 76 . 1 1 6 6 LEU HD23 H 1 0.750 . . 4 . . . . 102 . . . 5363 1 77 . 1 1 7 7 CYS N N 15 121.400 . . 1 . . . . 103 . . . 5363 1 78 . 1 1 7 7 CYS H H 1 9.500 . . 1 . . . . 103 . . . 5363 1 79 . 1 1 7 7 CYS CA C 13 57.040 . . 1 . . . . 103 . . . 5363 1 80 . 1 1 7 7 CYS HA H 1 3.980 . . 1 . . . . 103 . . . 5363 1 81 . 1 1 7 7 CYS CB C 13 28.620 . . 1 . . . . 103 . . . 5363 1 82 . 1 1 7 7 CYS HB2 H 1 2.580 . . 2 . . . . 103 . . . 5363 1 83 . 1 1 7 7 CYS HB3 H 1 3.220 . . 2 . . . . 103 . . . 5363 1 84 . 1 1 8 8 LEU N N 15 131.590 . . 1 . . . . 104 . . . 5363 1 85 . 1 1 8 8 LEU H H 1 8.490 . . 1 . . . . 104 . . . 5363 1 86 . 1 1 8 8 LEU CA C 13 55.340 . . 1 . . . . 104 . . . 5363 1 87 . 1 1 8 8 LEU HA H 1 4.090 . . 1 . . . . 104 . . . 5363 1 88 . 1 1 8 8 LEU CB C 13 40.660 . . 1 . . . . 104 . . . 5363 1 89 . 1 1 8 8 LEU HB2 H 1 1.610 . . 2 . . . . 104 . . . 5363 1 90 . 1 1 8 8 LEU HB3 H 1 1.680 . . 2 . . . . 104 . . . 5363 1 91 . 1 1 8 8 LEU CG C 13 25.780 . . 1 . . . . 104 . . . 5363 1 92 . 1 1 8 8 LEU HG H 1 2.080 . . 1 . . . . 104 . . . 5363 1 93 . 1 1 8 8 LEU CD1 C 13 24.250 . . 2 . . . . 104 . . . 5363 1 94 . 1 1 8 8 LEU HD11 H 1 1.130 . . 4 . . . . 104 . . . 5363 1 95 . 1 1 8 8 LEU HD12 H 1 1.130 . . 4 . . . . 104 . . . 5363 1 96 . 1 1 8 8 LEU HD13 H 1 1.130 . . 4 . . . . 104 . . . 5363 1 97 . 1 1 8 8 LEU CD2 C 13 21.180 . . 2 . . . . 104 . . . 5363 1 98 . 1 1 8 8 LEU HD21 H 1 0.990 . . 4 . . . . 104 . . . 5363 1 99 . 1 1 8 8 LEU HD22 H 1 0.990 . . 4 . . . . 104 . . . 5363 1 100 . 1 1 8 8 LEU HD23 H 1 0.990 . . 4 . . . . 104 . . . 5363 1 101 . 1 1 9 9 VAL N N 15 119.410 . . 1 . . . . 105 . . . 5363 1 102 . 1 1 9 9 VAL H H 1 9.050 . . 1 . . . . 105 . . . 5363 1 103 . 1 1 9 9 VAL CA C 13 63.593 . . 1 . . . . 105 . . . 5363 1 104 . 1 1 9 9 VAL HA H 1 3.722 . . 1 . . . . 105 . . . 5363 1 105 . 1 1 9 9 VAL CB C 13 29.392 . . 1 . . . . 105 . . . 5363 1 106 . 1 1 9 9 VAL HB H 1 3.017 . . 1 . . . . 105 . . . 5363 1 107 . 1 1 9 9 VAL CG1 C 13 20.145 . . 1 . . . . 105 . . . 5363 1 108 . 1 1 9 9 VAL HG11 H 1 0.919 . . 2 . . . . 105 . . . 5363 1 109 . 1 1 9 9 VAL HG12 H 1 0.919 . . 2 . . . . 105 . . . 5363 1 110 . 1 1 9 9 VAL HG13 H 1 0.919 . . 2 . . . . 105 . . . 5363 1 111 . 1 1 9 9 VAL CG2 C 13 20.908 . . 2 . . . . 105 . . . 5363 1 112 . 1 1 9 9 VAL HG21 H 1 0.888 . . 2 . . . . 105 . . . 5363 1 113 . 1 1 9 9 VAL HG22 H 1 0.888 . . 2 . . . . 105 . . . 5363 1 114 . 1 1 9 9 VAL HG23 H 1 0.888 . . 2 . . . . 105 . . . 5363 1 115 . 1 1 10 10 CYS N N 15 116.060 . . 1 . . . . 106 . . . 5363 1 116 . 1 1 10 10 CYS H H 1 8.360 . . 1 . . . . 106 . . . 5363 1 117 . 1 1 10 10 CYS CA C 13 56.490 . . 1 . . . . 106 . . . 5363 1 118 . 1 1 10 10 CYS HA H 1 4.970 . . 1 . . . . 106 . . . 5363 1 119 . 1 1 10 10 CYS CB C 13 33.220 . . 1 . . . . 106 . . . 5363 1 120 . 1 1 10 10 CYS HB2 H 1 2.060 . . 2 . . . . 106 . . . 5363 1 121 . 1 1 10 10 CYS HB3 H 1 2.760 . . 2 . . . . 106 . . . 5363 1 122 . 1 1 11 11 GLY N N 15 110.600 . . 1 . . . . 107 . . . 5363 1 123 . 1 1 11 11 GLY H H 1 7.960 . . 1 . . . . 107 . . . 5363 1 124 . 1 1 11 11 GLY CA C 13 44.750 . . 1 . . . . 107 . . . 5363 1 125 . 1 1 11 11 GLY HA2 H 1 3.820 . . 2 . . . . 107 . . . 5363 1 126 . 1 1 11 11 GLY HA3 H 1 4.290 . . 2 . . . . 107 . . . 5363 1 127 . 1 1 12 12 ASP N N 15 120.590 . . 1 . . . . 108 . . . 5363 1 128 . 1 1 12 12 ASP H H 1 8.910 . . 1 . . . . 108 . . . 5363 1 129 . 1 1 12 12 ASP CA C 13 51.380 . . 1 . . . . 108 . . . 5363 1 130 . 1 1 12 12 ASP HA H 1 4.720 . . 1 . . . . 108 . . . 5363 1 131 . 1 1 12 12 ASP CB C 13 40.880 . . 1 . . . . 108 . . . 5363 1 132 . 1 1 12 12 ASP HB2 H 1 3.000 . . 2 . . . . 108 . . . 5363 1 133 . 1 1 12 12 ASP HB3 H 1 2.760 . . 2 . . . . 108 . . . 5363 1 134 . 1 1 13 13 ILE N N 15 121.860 . . 1 . . . . 109 . . . 5363 1 135 . 1 1 13 13 ILE H H 1 9.110 . . 1 . . . . 109 . . . 5363 1 136 . 1 1 13 13 ILE CA C 13 59.981 . . 1 . . . . 109 . . . 5363 1 137 . 1 1 13 13 ILE HA H 1 3.906 . . 1 . . . . 109 . . . 5363 1 138 . 1 1 13 13 ILE CB C 13 35.790 . . 1 . . . . 109 . . . 5363 1 139 . 1 1 13 13 ILE HB H 1 1.843 . . 1 . . . . 109 . . . 5363 1 140 . 1 1 13 13 ILE CG2 C 13 16.712 . . 1 . . . . 109 . . . 5363 1 141 . 1 1 13 13 ILE HG21 H 1 0.977 . . 1 . . . . 109 . . . 5363 1 142 . 1 1 13 13 ILE HG22 H 1 0.977 . . 1 . . . . 109 . . . 5363 1 143 . 1 1 13 13 ILE HG23 H 1 0.977 . . 1 . . . . 109 . . . 5363 1 144 . 1 1 13 13 ILE CG1 C 13 26.074 . . 4 . . . . 109 . . . 5363 1 145 . 1 1 13 13 ILE HG12 H 1 1.349 . . 2 . . . . 109 . . . 5363 1 146 . 1 1 13 13 ILE HG13 H 1 1.644 . . 2 . . . . 109 . . . 5363 1 147 . 1 1 13 13 ILE CD1 C 13 9.908 . . 1 . . . . 109 . . . 5363 1 148 . 1 1 13 13 ILE HD11 H 1 0.874 . . 1 . . . . 109 . . . 5363 1 149 . 1 1 13 13 ILE HD12 H 1 0.874 . . 1 . . . . 109 . . . 5363 1 150 . 1 1 13 13 ILE HD13 H 1 0.874 . . 1 . . . . 109 . . . 5363 1 151 . 1 1 14 14 ALA N N 15 127.970 . . 1 . . . . 110 . . . 5363 1 152 . 1 1 14 14 ALA H H 1 8.530 . . 1 . . . . 110 . . . 5363 1 153 . 1 1 14 14 ALA CA C 13 49.640 . . 1 . . . . 110 . . . 5363 1 154 . 1 1 14 14 ALA HA H 1 3.900 . . 1 . . . . 110 . . . 5363 1 155 . 1 1 14 14 ALA CB C 13 17.250 . . 1 . . . . 110 . . . 5363 1 156 . 1 1 14 14 ALA HB1 H 1 0.960 . . 1 . . . . 110 . . . 5363 1 157 . 1 1 14 14 ALA HB2 H 1 0.960 . . 1 . . . . 110 . . . 5363 1 158 . 1 1 14 14 ALA HB3 H 1 0.960 . . 1 . . . . 110 . . . 5363 1 159 . 1 1 15 15 SER N N 15 115.480 . . 1 . . . . 111 . . . 5363 1 160 . 1 1 15 15 SER H H 1 8.820 . . 1 . . . . 111 . . . 5363 1 161 . 1 1 15 15 SER CA C 13 55.240 . . 1 . . . . 111 . . . 5363 1 162 . 1 1 15 15 SER HA H 1 4.790 . . 1 . . . . 111 . . . 5363 1 163 . 1 1 15 15 SER CB C 13 62.295 . . 1 . . . . 111 . . . 5363 1 164 . 1 1 15 15 SER HB2 H 1 4.400 . . 1 . . . . 111 . . . 5363 1 165 . 1 1 15 15 SER HB3 H 1 4.180 . . 1 . . . . 111 . . . 5363 1 166 . 1 1 16 16 GLY N N 15 108.520 . . 1 . . . . 112 . . . 5363 1 167 . 1 1 16 16 GLY H H 1 7.530 . . 1 . . . . 112 . . . 5363 1 168 . 1 1 16 16 GLY CA C 13 42.550 . . 1 . . . . 112 . . . 5363 1 169 . 1 1 16 16 GLY HA2 H 1 3.600 . . 2 . . . . 112 . . . 5363 1 170 . 1 1 16 16 GLY HA3 H 1 4.310 . . 2 . . . . 112 . . . 5363 1 171 . 1 1 17 17 TYR N N 15 120.540 . . 1 . . . . 113 . . . 5363 1 172 . 1 1 17 17 TYR H H 1 7.960 . . 1 . . . . 113 . . . 5363 1 173 . 1 1 17 17 TYR CA C 13 56.230 . . 1 . . . . 113 . . . 5363 1 174 . 1 1 17 17 TYR HA H 1 4.380 . . 1 . . . . 113 . . . 5363 1 175 . 1 1 17 17 TYR CB C 13 36.392 . . 1 . . . . 113 . . . 5363 1 176 . 1 1 17 17 TYR HB2 H 1 2.560 . . 2 . . . . 113 . . . 5363 1 177 . 1 1 17 17 TYR HB3 H 1 2.878 . . 2 . . . . 113 . . . 5363 1 178 . 1 1 17 17 TYR CD1 C 13 130.547 . . 2 . . . . 113 . . . 5363 1 179 . 1 1 17 17 TYR HD1 H 1 6.933 . . 1 . . . . 113 . . . 5363 1 180 . 1 1 17 17 TYR CE1 C 13 52.100 . . 2 . . . . 113 . . . 5363 1 181 . 1 1 17 17 TYR HE1 H 1 6.782 . . 1 . . . . 113 . . . 5363 1 182 . 1 1 17 17 TYR CE2 C 13 116.048 . . 2 . . . . 113 . . . 5363 1 183 . 1 1 17 17 TYR HE2 H 1 6.782 . . 1 . . . . 113 . . . 5363 1 184 . 1 1 17 17 TYR CD2 C 13 66.360 . . 2 . . . . 113 . . . 5363 1 185 . 1 1 17 17 TYR HD2 H 1 6.933 . . 1 . . . . 113 . . . 5363 1 186 . 1 1 18 18 HIS N N 15 118.440 . . 1 . . . . 114 . . . 5363 1 187 . 1 1 18 18 HIS H H 1 8.740 . . 1 . . . . 114 . . . 5363 1 188 . 1 1 18 18 HIS CA C 13 52.026 . . 1 . . . . 114 . . . 5363 1 189 . 1 1 18 18 HIS HA H 1 4.968 . . 1 . . . . 114 . . . 5363 1 190 . 1 1 18 18 HIS CB C 13 27.211 . . 1 . . . . 114 . . . 5363 1 191 . 1 1 18 18 HIS HB2 H 1 2.532 . . 2 . . . . 114 . . . 5363 1 192 . 1 1 18 18 HIS HB3 H 1 3.182 . . 2 . . . . 114 . . . 5363 1 193 . 1 1 18 18 HIS CE1 C 13 56.500 . . 1 . . . . 114 . . . 5363 1 194 . 1 1 18 18 HIS HE1 H 1 7.540 . . 1 . . . . 114 . . . 5363 1 195 . 1 1 19 19 TYR N N 15 122.110 . . 1 . . . . 115 . . . 5363 1 196 . 1 1 19 19 TYR H H 1 10.090 . . 1 . . . . 115 . . . 5363 1 197 . 1 1 19 19 TYR CA C 13 55.290 . . 1 . . . . 115 . . . 5363 1 198 . 1 1 19 19 TYR HA H 1 4.380 . . 1 . . . . 115 . . . 5363 1 199 . 1 1 19 19 TYR CB C 13 33.370 . . 1 . . . . 115 . . . 5363 1 200 . 1 1 19 19 TYR HB2 H 1 3.429 . . 2 . . . . 115 . . . 5363 1 201 . 1 1 19 19 TYR HB3 H 1 2.888 . . 2 . . . . 115 . . . 5363 1 202 . 1 1 19 19 TYR CD1 C 13 130.258 . . 3 . . . . 115 . . . 5363 1 203 . 1 1 19 19 TYR HD1 H 1 6.802 . . 1 . . . . 115 . . . 5363 1 204 . 1 1 19 19 TYR CE1 C 13 116.544 . . 2 . . . . 115 . . . 5363 1 205 . 1 1 19 19 TYR HE1 H 1 7.100 . . 1 . . . . 115 . . . 5363 1 206 . 1 1 19 19 TYR CE2 C 13 52.530 . . 2 . . . . 115 . . . 5363 1 207 . 1 1 19 19 TYR HE2 H 1 7.100 . . 1 . . . . 115 . . . 5363 1 208 . 1 1 19 19 TYR CD2 C 13 66.230 . . 2 . . . . 115 . . . 5363 1 209 . 1 1 19 19 TYR HD2 H 1 6.802 . . 1 . . . . 115 . . . 5363 1 210 . 1 1 20 20 GLY N N 15 100.960 . . 1 . . . . 116 . . . 5363 1 211 . 1 1 20 20 GLY H H 1 8.620 . . 1 . . . . 116 . . . 5363 1 212 . 1 1 20 20 GLY CA C 13 42.450 . . 1 . . . . 116 . . . 5363 1 213 . 1 1 20 20 GLY HA2 H 1 3.310 . . 2 . . . . 116 . . . 5363 1 214 . 1 1 20 20 GLY HA3 H 1 4.390 . . 2 . . . . 116 . . . 5363 1 215 . 1 1 21 21 VAL N N 15 112.970 . . 1 . . . . 117 . . . 5363 1 216 . 1 1 21 21 VAL H H 1 7.620 . . 1 . . . . 117 . . . 5363 1 217 . 1 1 21 21 VAL CA C 13 57.332 . . 1 . . . . 117 . . . 5363 1 218 . 1 1 21 21 VAL HA H 1 4.780 . . 1 . . . . 117 . . . 5363 1 219 . 1 1 21 21 VAL CB C 13 35.213 . . 1 . . . . 117 . . . 5363 1 220 . 1 1 21 21 VAL HB H 1 2.012 . . 1 . . . . 117 . . . 5363 1 221 . 1 1 21 21 VAL CG1 C 13 19.632 . . 1 . . . . 117 . . . 5363 1 222 . 1 1 21 21 VAL HG11 H 1 0.817 . . 2 . . . . 117 . . . 5363 1 223 . 1 1 21 21 VAL HG12 H 1 0.817 . . 2 . . . . 117 . . . 5363 1 224 . 1 1 21 21 VAL HG13 H 1 0.817 . . 2 . . . . 117 . . . 5363 1 225 . 1 1 21 21 VAL CG2 C 13 18.100 . . 2 . . . . 117 . . . 5363 1 226 . 1 1 21 21 VAL HG21 H 1 0.708 . . 2 . . . . 117 . . . 5363 1 227 . 1 1 21 21 VAL HG22 H 1 0.708 . . 2 . . . . 117 . . . 5363 1 228 . 1 1 21 21 VAL HG23 H 1 0.708 . . 2 . . . . 117 . . . 5363 1 229 . 1 1 22 22 ALA N N 15 127.990 . . 1 . . . . 118 . . . 5363 1 230 . 1 1 22 22 ALA H H 1 8.460 . . 1 . . . . 118 . . . 5363 1 231 . 1 1 22 22 ALA CA C 13 50.750 . . 1 . . . . 118 . . . 5363 1 232 . 1 1 22 22 ALA HA H 1 4.190 . . 1 . . . . 118 . . . 5363 1 233 . 1 1 22 22 ALA CB C 13 15.930 . . 1 . . . . 118 . . . 5363 1 234 . 1 1 22 22 ALA HB1 H 1 1.010 . . 1 . . . . 118 . . . 5363 1 235 . 1 1 22 22 ALA HB2 H 1 1.010 . . 1 . . . . 118 . . . 5363 1 236 . 1 1 22 22 ALA HB3 H 1 1.010 . . 1 . . . . 118 . . . 5363 1 237 . 1 1 23 23 SER N N 15 116.470 . . 1 . . . . 119 . . . 5363 1 238 . 1 1 23 23 SER H H 1 8.520 . . 1 . . . . 119 . . . 5363 1 239 . 1 1 23 23 SER CA C 13 54.320 . . 1 . . . . 119 . . . 5363 1 240 . 1 1 23 23 SER HA H 1 6.080 . . 1 . . . . 119 . . . 5363 1 241 . 1 1 23 23 SER CB C 13 65.074 . . 1 . . . . 119 . . . 5363 1 242 . 1 1 23 23 SER HB2 H 1 3.920 . . 2 . . . . 119 . . . 5363 1 243 . 1 1 23 23 SER HB3 H 1 4.080 . . 2 . . . . 119 . . . 5363 1 244 . 1 1 24 24 CYS N N 15 119.540 . . 1 . . . . 120 . . . 5363 1 245 . 1 1 24 24 CYS H H 1 9.240 . . 1 . . . . 120 . . . 5363 1 246 . 1 1 24 24 CYS CA C 13 55.620 . . 1 . . . . 120 . . . 5363 1 247 . 1 1 24 24 CYS HA H 1 5.170 . . 1 . . . . 120 . . . 5363 1 248 . 1 1 24 24 CYS CB C 13 31.690 . . 1 . . . . 120 . . . 5363 1 249 . 1 1 24 24 CYS HB2 H 1 2.740 . . 2 . . . . 120 . . . 5363 1 250 . 1 1 24 24 CYS HB3 H 1 3.770 . . 2 . . . . 120 . . . 5363 1 251 . 1 1 25 25 GLU N N 15 119.390 . . 1 . . . . 121 . . . 5363 1 252 . 1 1 25 25 GLU H H 1 8.920 . . 1 . . . . 121 . . . 5363 1 253 . 1 1 25 25 GLU CA C 13 56.711 . . 1 . . . . 121 . . . 5363 1 254 . 1 1 25 25 GLU HA H 1 3.654 . . 1 . . . . 121 . . . 5363 1 255 . 1 1 25 25 GLU CB C 13 27.691 . . 1 . . . . 121 . . . 5363 1 256 . 1 1 25 25 GLU HB2 H 1 2.221 . . 1 . . . . 121 . . . 5363 1 257 . 1 1 25 25 GLU HB3 H 1 2.425 . . 1 . . . . 121 . . . 5363 1 258 . 1 1 25 25 GLU CG C 13 35.514 . . 1 . . . . 121 . . . 5363 1 259 . 1 1 25 25 GLU HG2 H 1 2.508 . . 2 . . . . 121 . . . 5363 1 260 . 1 1 25 25 GLU HG3 H 1 2.385 . . 2 . . . . 121 . . . 5363 1 261 . 1 1 26 26 ALA N N 15 126.510 . . 1 . . . . 122 . . . 5363 1 262 . 1 1 26 26 ALA H H 1 9.350 . . 1 . . . . 122 . . . 5363 1 263 . 1 1 26 26 ALA CA C 13 54.390 . . 1 . . . . 122 . . . 5363 1 264 . 1 1 26 26 ALA HA H 1 4.230 . . 1 . . . . 122 . . . 5363 1 265 . 1 1 26 26 ALA CB C 13 17.460 . . 1 . . . . 122 . . . 5363 1 266 . 1 1 26 26 ALA HB1 H 1 1.950 . . 1 . . . . 122 . . . 5363 1 267 . 1 1 26 26 ALA HB2 H 1 1.950 . . 1 . . . . 122 . . . 5363 1 268 . 1 1 26 26 ALA HB3 H 1 1.950 . . 1 . . . . 122 . . . 5363 1 269 . 1 1 27 27 CYS N N 15 127.290 . . 1 . . . . 123 . . . 5363 1 270 . 1 1 27 27 CYS H H 1 10.170 . . 1 . . . . 123 . . . 5363 1 271 . 1 1 27 27 CYS CA C 13 63.920 . . 1 . . . . 123 . . . 5363 1 272 . 1 1 27 27 CYS HA H 1 4.060 . . 1 . . . . 123 . . . 5363 1 273 . 1 1 27 27 CYS CB C 13 27.090 . . 1 . . . . 123 . . . 5363 1 274 . 1 1 27 27 CYS HB2 H 1 3.020 . . 1 . . . . 123 . . . 5363 1 275 . 1 1 27 27 CYS HB3 H 1 3.020 . . 1 . . . . 123 . . . 5363 1 276 . 1 1 28 28 LYS N N 15 121.620 . . 1 . . . . 124 . . . 5363 1 277 . 1 1 28 28 LYS H H 1 7.870 . . 1 . . . . 124 . . . 5363 1 278 . 1 1 28 28 LYS CA C 13 58.058 . . 1 . . . . 124 . . . 5363 1 279 . 1 1 28 28 LYS HA H 1 4.043 . . 1 . . . . 124 . . . 5363 1 280 . 1 1 28 28 LYS CB C 13 30.232 . . 1 . . . . 124 . . . 5363 1 281 . 1 1 28 28 LYS HB2 H 1 1.817 . . 1 . . . . 124 . . . 5363 1 282 . 1 1 28 28 LYS HB3 H 1 1.817 . . 1 . . . . 124 . . . 5363 1 283 . 1 1 28 28 LYS CG C 13 23.256 . . 1 . . . . 124 . . . 5363 1 284 . 1 1 28 28 LYS HG2 H 1 1.677 . . 2 . . . . 124 . . . 5363 1 285 . 1 1 28 28 LYS HG3 H 1 1.405 . . 2 . . . . 124 . . . 5363 1 286 . 1 1 28 28 LYS CD C 13 27.536 . . 1 . . . . 124 . . . 5363 1 287 . 1 1 28 28 LYS HD2 H 1 1.781 . . 1 . . . . 124 . . . 5363 1 288 . 1 1 28 28 LYS HD3 H 1 1.781 . . 1 . . . . 124 . . . 5363 1 289 . 1 1 28 28 LYS CE C 13 39.340 . . 1 . . . . 124 . . . 5363 1 290 . 1 1 28 28 LYS HE2 H 1 2.994 . . 1 . . . . 124 . . . 5363 1 291 . 1 1 28 28 LYS HE3 H 1 2.994 . . 1 . . . . 124 . . . 5363 1 292 . 1 1 28 28 LYS NZ N 15 81.056 . . 1 . . . . 124 . . . 5363 1 293 . 1 1 28 28 LYS HZ1 H 1 5.622 . . 1 . . . . 124 . . . 5363 1 294 . 1 1 28 28 LYS HZ2 H 1 5.622 . . 1 . . . . 124 . . . 5363 1 295 . 1 1 28 28 LYS HZ3 H 1 5.622 . . 1 . . . . 124 . . . 5363 1 296 . 1 1 29 29 ALA N N 15 119.920 . . 1 . . . . 125 . . . 5363 1 297 . 1 1 29 29 ALA H H 1 7.840 . . 1 . . . . 125 . . . 5363 1 298 . 1 1 29 29 ALA CA C 13 53.550 . . 1 . . . . 125 . . . 5363 1 299 . 1 1 29 29 ALA HA H 1 3.890 . . 1 . . . . 125 . . . 5363 1 300 . 1 1 29 29 ALA CB C 13 17.460 . . 1 . . . . 125 . . . 5363 1 301 . 1 1 29 29 ALA HB1 H 1 1.520 . . 1 . . . . 125 . . . 5363 1 302 . 1 1 29 29 ALA HB2 H 1 1.520 . . 1 . . . . 125 . . . 5363 1 303 . 1 1 29 29 ALA HB3 H 1 1.520 . . 1 . . . . 125 . . . 5363 1 304 . 1 1 30 30 PHE N N 15 116.570 . . 1 . . . . 126 . . . 5363 1 305 . 1 1 30 30 PHE H H 1 8.210 . . 1 . . . . 126 . . . 5363 1 306 . 1 1 30 30 PHE CA C 13 59.224 . . 1 . . . . 126 . . . 5363 1 307 . 1 1 30 30 PHE HA H 1 4.071 . . 1 . . . . 126 . . . 5363 1 308 . 1 1 30 30 PHE CB C 13 37.945 . . 1 . . . . 126 . . . 5363 1 309 . 1 1 30 30 PHE HB2 H 1 3.329 . . 1 . . . . 126 . . . 5363 1 310 . 1 1 30 30 PHE HB3 H 1 3.078 . . 1 . . . . 126 . . . 5363 1 311 . 1 1 30 30 PHE CD1 C 13 126.507 . . 2 . . . . 126 . . . 5363 1 312 . 1 1 30 30 PHE HD1 H 1 6.734 . . 1 . . . . 126 . . . 5363 1 313 . 1 1 30 30 PHE CE1 C 13 128.920 . . 2 . . . . 126 . . . 5363 1 314 . 1 1 30 30 PHE HE1 H 1 6.861 . . 1 . . . . 126 . . . 5363 1 315 . 1 1 30 30 PHE CE2 C 13 65.200 . . 2 . . . . 126 . . . 5363 1 316 . 1 1 30 30 PHE HE2 H 1 6.861 . . 1 . . . . 126 . . . 5363 1 317 . 1 1 30 30 PHE CD2 C 13 62.300 . . 2 . . . . 126 . . . 5363 1 318 . 1 1 30 30 PHE HD2 H 1 6.734 . . 1 . . . . 126 . . . 5363 1 319 . 1 1 31 31 PHE N N 15 126.070 . . 1 . . . . 127 . . . 5363 1 320 . 1 1 31 31 PHE H H 1 8.860 . . 1 . . . . 127 . . . 5363 1 321 . 1 1 31 31 PHE CA C 13 61.582 . . 1 . . . . 127 . . . 5363 1 322 . 1 1 31 31 PHE HA H 1 3.693 . . 1 . . . . 127 . . . 5363 1 323 . 1 1 31 31 PHE CB C 13 38.768 . . 1 . . . . 127 . . . 5363 1 324 . 1 1 31 31 PHE HB2 H 1 3.304 . . 1 . . . . 127 . . . 5363 1 325 . 1 1 31 31 PHE HB3 H 1 3.165 . . 1 . . . . 127 . . . 5363 1 326 . 1 1 31 31 PHE CD1 C 13 128.830 . . 2 . . . . 127 . . . 5363 1 327 . 1 1 31 31 PHE HD1 H 1 7.592 . . 1 . . . . 127 . . . 5363 1 328 . 1 1 31 31 PHE HE1 H 1 7.090 . . 1 . . . . 127 . . . 5363 1 329 . 1 1 31 31 PHE HZ H 1 7.474 . . 1 . . . . 127 . . . 5363 1 330 . 1 1 31 31 PHE HE2 H 1 7.090 . . 1 . . . . 127 . . . 5363 1 331 . 1 1 31 31 PHE CD2 C 13 64.700 . . 2 . . . . 127 . . . 5363 1 332 . 1 1 31 31 PHE HD2 H 1 7.592 . . 1 . . . . 127 . . . 5363 1 333 . 1 1 32 32 LYS N N 15 118.210 . . 1 . . . . 128 . . . 5363 1 334 . 1 1 32 32 LYS H H 1 8.300 . . 1 . . . . 128 . . . 5363 1 335 . 1 1 32 32 LYS CA C 13 58.331 . . 1 . . . . 128 . . . 5363 1 336 . 1 1 32 32 LYS HA H 1 3.545 . . 1 . . . . 128 . . . 5363 1 337 . 1 1 32 32 LYS CB C 13 28.059 . . 1 . . . . 128 . . . 5363 1 338 . 1 1 32 32 LYS HB2 H 1 2.591 . . 2 . . . . 128 . . . 5363 1 339 . 1 1 32 32 LYS HB3 H 1 1.804 . . 1 . . . . 128 . . . 5363 1 340 . 1 1 32 32 LYS CG C 13 21.466 . . 1 . . . . 128 . . . 5363 1 341 . 1 1 32 32 LYS HG2 H 1 1.613 . . 2 . . . . 128 . . . 5363 1 342 . 1 1 32 32 LYS HG3 H 1 0.906 . . 2 . . . . 128 . . . 5363 1 343 . 1 1 32 32 LYS CD C 13 26.988 . . 1 . . . . 128 . . . 5363 1 344 . 1 1 32 32 LYS HD2 H 1 1.744 . . 2 . . . . 128 . . . 5363 1 345 . 1 1 32 32 LYS HD3 H 1 1.507 . . 2 . . . . 128 . . . 5363 1 346 . 1 1 32 32 LYS CE C 13 38.632 . . 1 . . . . 128 . . . 5363 1 347 . 1 1 32 32 LYS HE2 H 1 2.741 . . 2 . . . . 128 . . . 5363 1 348 . 1 1 32 32 LYS HE3 H 1 2.537 . . 2 . . . . 128 . . . 5363 1 349 . 1 1 33 33 ARG N N 15 115.380 . . 1 . . . . 129 . . . 5363 1 350 . 1 1 33 33 ARG H H 1 8.350 . . 1 . . . . 129 . . . 5363 1 351 . 1 1 33 33 ARG CA C 13 57.878 . . 1 . . . . 129 . . . 5363 1 352 . 1 1 33 33 ARG HA H 1 3.859 . . 1 . . . . 129 . . . 5363 1 353 . 1 1 33 33 ARG CB C 13 29.326 . . 1 . . . . 129 . . . 5363 1 354 . 1 1 33 33 ARG HB2 H 1 1.896 . . 1 . . . . 129 . . . 5363 1 355 . 1 1 33 33 ARG HB3 H 1 1.543 . . 1 . . . . 129 . . . 5363 1 356 . 1 1 33 33 ARG CG C 13 26.121 . . 1 . . . . 129 . . . 5363 1 357 . 1 1 33 33 ARG HG2 H 1 1.816 . . 2 . . . . 129 . . . 5363 1 358 . 1 1 33 33 ARG HG3 H 1 1.537 . . 2 . . . . 129 . . . 5363 1 359 . 1 1 33 33 ARG CD C 13 42.191 . . 1 . . . . 129 . . . 5363 1 360 . 1 1 33 33 ARG HD2 H 1 3.341 . . 2 . . . . 129 . . . 5363 1 361 . 1 1 33 33 ARG HD3 H 1 3.116 . . 2 . . . . 129 . . . 5363 1 362 . 1 1 34 34 THR N N 15 115.970 . . 1 . . . . 130 . . . 5363 1 363 . 1 1 34 34 THR H H 1 7.450 . . 1 . . . . 130 . . . 5363 1 364 . 1 1 34 34 THR CA C 13 65.042 . . 1 . . . . 130 . . . 5363 1 365 . 1 1 34 34 THR HA H 1 3.272 . . 1 . . . . 130 . . . 5363 1 366 . 1 1 34 34 THR CB C 13 66.873 . . 1 . . . . 130 . . . 5363 1 367 . 1 1 34 34 THR HB H 1 3.685 . . 1 . . . . 130 . . . 5363 1 368 . 1 1 34 34 THR CG2 C 13 19.238 . . 1 . . . . 130 . . . 5363 1 369 . 1 1 34 34 THR HG21 H 1 0.090 . . 1 . . . . 130 . . . 5363 1 370 . 1 1 34 34 THR HG22 H 1 0.090 . . 1 . . . . 130 . . . 5363 1 371 . 1 1 34 34 THR HG23 H 1 0.090 . . 1 . . . . 130 . . . 5363 1 372 . 1 1 35 35 ILE N N 15 119.510 . . 1 . . . . 131 . . . 5363 1 373 . 1 1 35 35 ILE H H 1 7.670 . . 1 . . . . 131 . . . 5363 1 374 . 1 1 35 35 ILE CA C 13 59.580 . . 1 . . . . 131 . . . 5363 1 375 . 1 1 35 35 ILE HA H 1 3.617 . . 1 . . . . 131 . . . 5363 1 376 . 1 1 35 35 ILE CB C 13 33.341 . . 1 . . . . 131 . . . 5363 1 377 . 1 1 35 35 ILE HB H 1 1.689 . . 1 . . . . 131 . . . 5363 1 378 . 1 1 35 35 ILE CG2 C 13 15.950 . . 1 . . . . 131 . . . 5363 1 379 . 1 1 35 35 ILE HG21 H 1 0.790 . . 4 . . . . 131 . . . 5363 1 380 . 1 1 35 35 ILE HG22 H 1 0.790 . . 4 . . . . 131 . . . 5363 1 381 . 1 1 35 35 ILE HG23 H 1 0.790 . . 4 . . . . 131 . . . 5363 1 382 . 1 1 35 35 ILE CG1 C 13 24.921 . . 4 . . . . 131 . . . 5363 1 383 . 1 1 35 35 ILE HG12 H 1 0.556 . . 2 . . . . 131 . . . 5363 1 384 . 1 1 35 35 ILE HG13 H 1 0.969 . . 2 . . . . 131 . . . 5363 1 385 . 1 1 35 35 ILE CD1 C 13 7.771 . . 1 . . . . 131 . . . 5363 1 386 . 1 1 35 35 ILE HD11 H 1 0.354 . . 1 . . . . 131 . . . 5363 1 387 . 1 1 35 35 ILE HD12 H 1 0.354 . . 1 . . . . 131 . . . 5363 1 388 . 1 1 35 35 ILE HD13 H 1 0.354 . . 1 . . . . 131 . . . 5363 1 389 . 1 1 36 36 GLN N N 15 118.800 . . 1 . . . . 132 . . . 5363 1 390 . 1 1 36 36 GLN H H 1 8.820 . . 1 . . . . 132 . . . 5363 1 391 . 1 1 36 36 GLN CA C 13 57.490 . . 1 . . . . 132 . . . 5363 1 392 . 1 1 36 36 GLN HA H 1 3.710 . . 1 . . . . 132 . . . 5363 1 393 . 1 1 36 36 GLN CB C 13 26.900 . . 1 . . . . 132 . . . 5363 1 394 . 1 1 36 36 GLN HB2 H 1 2.060 . . 1 . . . . 132 . . . 5363 1 395 . 1 1 36 36 GLN HB3 H 1 1.660 . . 1 . . . . 132 . . . 5363 1 396 . 1 1 36 36 GLN CG C 13 32.340 . . 1 . . . . 132 . . . 5363 1 397 . 1 1 36 36 GLN HG2 H 1 2.090 . . 2 . . . . 132 . . . 5363 1 398 . 1 1 36 36 GLN HG3 H 1 2.550 . . 2 . . . . 132 . . . 5363 1 399 . 1 1 36 36 GLN NE2 N 15 110.800 . . 1 . . . . 132 . . . 5363 1 400 . 1 1 36 36 GLN HE21 H 1 6.700 . . 2 . . . . 132 . . . 5363 1 401 . 1 1 36 36 GLN HE22 H 1 8.590 . . 2 . . . . 132 . . . 5363 1 402 . 1 1 37 37 GLY N N 15 100.560 . . 1 . . . . 133 . . . 5363 1 403 . 1 1 37 37 GLY H H 1 7.400 . . 1 . . . . 133 . . . 5363 1 404 . 1 1 37 37 GLY CA C 13 42.870 . . 1 . . . . 133 . . . 5363 1 405 . 1 1 37 37 GLY HA2 H 1 3.300 . . 2 . . . . 133 . . . 5363 1 406 . 1 1 37 37 GLY HA3 H 1 4.150 . . 2 . . . . 133 . . . 5363 1 407 . 1 1 38 38 ASN N N 15 119.600 . . 1 . . . . 134 . . . 5363 1 408 . 1 1 38 38 ASN H H 1 7.580 . . 1 . . . . 134 . . . 5363 1 409 . 1 1 38 38 ASN CA C 13 52.080 . . 1 . . . . 134 . . . 5363 1 410 . 1 1 38 38 ASN HA H 1 4.130 . . 1 . . . . 134 . . . 5363 1 411 . 1 1 38 38 ASN CB C 13 35.840 . . 1 . . . . 134 . . . 5363 1 412 . 1 1 38 38 ASN HB2 H 1 2.960 . . 1 . . . . 134 . . . 5363 1 413 . 1 1 38 38 ASN HB3 H 1 2.530 . . 1 . . . . 134 . . . 5363 1 414 . 1 1 38 38 ASN ND2 N 15 112.160 . . 1 . . . . 134 . . . 5363 1 415 . 1 1 38 38 ASN HD21 H 1 6.650 . . 2 . . . . 134 . . . 5363 1 416 . 1 1 38 38 ASN HD22 H 1 7.380 . . 2 . . . . 134 . . . 5363 1 417 . 1 1 39 39 ILE N N 15 117.440 . . 1 . . . . 135 . . . 5363 1 418 . 1 1 39 39 ILE H H 1 7.630 . . 1 . . . . 135 . . . 5363 1 419 . 1 1 39 39 ILE CA C 13 60.109 . . 1 . . . . 135 . . . 5363 1 420 . 1 1 39 39 ILE HA H 1 3.444 . . 1 . . . . 135 . . . 5363 1 421 . 1 1 39 39 ILE CB C 13 36.541 . . 1 . . . . 135 . . . 5363 1 422 . 1 1 39 39 ILE HB H 1 1.106 . . 1 . . . . 135 . . . 5363 1 423 . 1 1 39 39 ILE CG2 C 13 16.479 . . 1 . . . . 135 . . . 5363 1 424 . 1 1 39 39 ILE HG21 H 1 0.260 . . 1 . . . . 135 . . . 5363 1 425 . 1 1 39 39 ILE HG22 H 1 0.260 . . 1 . . . . 135 . . . 5363 1 426 . 1 1 39 39 ILE HG23 H 1 0.260 . . 1 . . . . 135 . . . 5363 1 427 . 1 1 39 39 ILE CG1 C 13 25.560 . . 4 . . . . 135 . . . 5363 1 428 . 1 1 39 39 ILE HG12 H 1 0.754 . . 2 . . . . 135 . . . 5363 1 429 . 1 1 39 39 ILE HG13 H 1 1.241 . . 2 . . . . 135 . . . 5363 1 430 . 1 1 39 39 ILE CD1 C 13 10.818 . . 1 . . . . 135 . . . 5363 1 431 . 1 1 39 39 ILE HD11 H 1 0.679 . . 1 . . . . 135 . . . 5363 1 432 . 1 1 39 39 ILE HD12 H 1 0.679 . . 1 . . . . 135 . . . 5363 1 433 . 1 1 39 39 ILE HD13 H 1 0.679 . . 1 . . . . 135 . . . 5363 1 434 . 1 1 40 40 GLU N N 15 125.110 . . 1 . . . . 136 . . . 5363 1 435 . 1 1 40 40 GLU H H 1 7.840 . . 1 . . . . 136 . . . 5363 1 436 . 1 1 40 40 GLU CA C 13 52.498 . . 1 . . . . 136 . . . 5363 1 437 . 1 1 40 40 GLU HA H 1 4.077 . . 1 . . . . 136 . . . 5363 1 438 . 1 1 40 40 GLU CB C 13 29.636 . . 1 . . . . 136 . . . 5363 1 439 . 1 1 40 40 GLU HB2 H 1 1.669 . . 1 . . . . 136 . . . 5363 1 440 . 1 1 40 40 GLU HB3 H 1 1.819 . . 1 . . . . 136 . . . 5363 1 441 . 1 1 40 40 GLU CG C 13 34.172 . . 1 . . . . 136 . . . 5363 1 442 . 1 1 40 40 GLU HG2 H 1 2.071 . . 2 . . . . 136 . . . 5363 1 443 . 1 1 40 40 GLU HG3 H 1 1.973 . . 2 . . . . 136 . . . 5363 1 444 . 1 1 41 41 TYR N N 15 122.620 . . 1 . . . . 137 . . . 5363 1 445 . 1 1 41 41 TYR H H 1 8.290 . . 1 . . . . 137 . . . 5363 1 446 . 1 1 41 41 TYR CA C 13 53.510 . . 1 . . . . 137 . . . 5363 1 447 . 1 1 41 41 TYR HA H 1 5.050 . . 1 . . . . 137 . . . 5363 1 448 . 1 1 41 41 TYR CB C 13 40.265 . . 1 . . . . 137 . . . 5363 1 449 . 1 1 41 41 TYR HB2 H 1 2.454 . . 1 . . . . 137 . . . 5363 1 450 . 1 1 41 41 TYR HB3 H 1 3.251 . . 1 . . . . 137 . . . 5363 1 451 . 1 1 41 41 TYR CD1 C 13 130.258 . . 3 . . . . 137 . . . 5363 1 452 . 1 1 41 41 TYR HD1 H 1 6.900 . . 1 . . . . 137 . . . 5363 1 453 . 1 1 41 41 TYR CE1 C 13 116.466 . . 1 . . . . 137 . . . 5363 1 454 . 1 1 41 41 TYR HE1 H 1 6.451 . . 1 . . . . 137 . . . 5363 1 455 . 1 1 41 41 TYR HH H 1 7.038 . . 1 . . . . 137 . . . 5363 1 456 . 1 1 41 41 TYR CE2 C 13 116.466 . . 1 . . . . 137 . . . 5363 1 457 . 1 1 41 41 TYR HE2 H 1 6.451 . . 1 . . . . 137 . . . 5363 1 458 . 1 1 41 41 TYR CD2 C 13 66.400 . . 2 . . . . 137 . . . 5363 1 459 . 1 1 41 41 TYR HD2 H 1 6.900 . . 1 . . . . 137 . . . 5363 1 460 . 1 1 42 42 SER N N 15 114.690 . . 1 . . . . 138 . . . 5363 1 461 . 1 1 42 42 SER H H 1 8.760 . . 1 . . . . 138 . . . 5363 1 462 . 1 1 42 42 SER CA C 13 55.150 . . 1 . . . . 138 . . . 5363 1 463 . 1 1 42 42 SER HA H 1 4.690 . . 1 . . . . 138 . . . 5363 1 464 . 1 1 42 42 SER CB C 13 63.055 . . 1 . . . . 138 . . . 5363 1 465 . 1 1 42 42 SER HB2 H 1 3.660 . . 2 . . . . 138 . . . 5363 1 466 . 1 1 42 42 SER HB3 H 1 3.710 . . 2 . . . . 138 . . . 5363 1 467 . 1 1 43 43 CYS N N 15 132.620 . . 1 . . . . 139 . . . 5363 1 468 . 1 1 43 43 CYS H H 1 9.050 . . 1 . . . . 139 . . . 5363 1 469 . 1 1 43 43 CYS CA C 13 54.840 . . 1 . . . . 139 . . . 5363 1 470 . 1 1 43 43 CYS HA H 1 4.810 . . 1 . . . . 139 . . . 5363 1 471 . 1 1 43 43 CYS CB C 13 29.280 . . 1 . . . . 139 . . . 5363 1 472 . 1 1 43 43 CYS HB2 H 1 2.810 . . 1 . . . . 139 . . . 5363 1 473 . 1 1 43 43 CYS HB3 H 1 2.810 . . 1 . . . . 139 . . . 5363 1 474 . 1 1 44 44 PRO CD C 13 50.338 . . 1 . . . . 140 . . . 5363 1 475 . 1 1 44 44 PRO HD2 H 1 4.837 . . 2 . . . . 140 . . . 5363 1 476 . 1 1 44 44 PRO HD3 H 1 3.907 . . 2 . . . . 140 . . . 5363 1 477 . 1 1 44 44 PRO CG C 13 24.220 . . 1 . . . . 140 . . . 5363 1 478 . 1 1 44 44 PRO HG2 H 1 2.186 . . 2 . . . . 140 . . . 5363 1 479 . 1 1 44 44 PRO HG3 H 1 1.897 . . 2 . . . . 140 . . . 5363 1 480 . 1 1 44 44 PRO CB C 13 30.235 . . 1 . . . . 140 . . . 5363 1 481 . 1 1 44 44 PRO HB2 H 1 2.230 . . 2 . . . . 140 . . . 5363 1 482 . 1 1 44 44 PRO HB3 H 1 2.132 . . 2 . . . . 140 . . . 5363 1 483 . 1 1 44 44 PRO CA C 13 61.794 . . 1 . . . . 140 . . . 5363 1 484 . 1 1 44 44 PRO HA H 1 4.646 . . 1 . . . . 140 . . . 5363 1 485 . 1 1 45 45 ALA N N 15 132.580 . . 1 . . . . 141 . . . 5363 1 486 . 1 1 45 45 ALA H H 1 9.600 . . 1 . . . . 141 . . . 5363 1 487 . 1 1 45 45 ALA CA C 13 49.330 . . 1 . . . . 141 . . . 5363 1 488 . 1 1 45 45 ALA HA H 1 4.730 . . 1 . . . . 141 . . . 5363 1 489 . 1 1 45 45 ALA CB C 13 18.120 . . 1 . . . . 141 . . . 5363 1 490 . 1 1 45 45 ALA HB1 H 1 1.380 . . 1 . . . . 141 . . . 5363 1 491 . 1 1 45 45 ALA HB2 H 1 1.380 . . 1 . . . . 141 . . . 5363 1 492 . 1 1 45 45 ALA HB3 H 1 1.380 . . 1 . . . . 141 . . . 5363 1 493 . 1 1 46 46 THR N N 15 114.860 . . 1 . . . . 142 . . . 5363 1 494 . 1 1 46 46 THR H H 1 8.670 . . 1 . . . . 142 . . . 5363 1 495 . 1 1 46 46 THR CA C 13 58.688 . . 1 . . . . 142 . . . 5363 1 496 . 1 1 46 46 THR HA H 1 4.592 . . 1 . . . . 142 . . . 5363 1 497 . 1 1 46 46 THR CB C 13 65.896 . . 1 . . . . 142 . . . 5363 1 498 . 1 1 46 46 THR HB H 1 4.542 . . 1 . . . . 142 . . . 5363 1 499 . 1 1 46 46 THR CG2 C 13 19.646 . . 1 . . . . 142 . . . 5363 1 500 . 1 1 46 46 THR HG21 H 1 1.024 . . 1 . . . . 142 . . . 5363 1 501 . 1 1 46 46 THR HG22 H 1 1.024 . . 1 . . . . 142 . . . 5363 1 502 . 1 1 46 46 THR HG23 H 1 1.024 . . 1 . . . . 142 . . . 5363 1 503 . 1 1 47 47 ASN N N 15 119.070 . . 1 . . . . 143 . . . 5363 1 504 . 1 1 47 47 ASN H H 1 9.420 . . 1 . . . . 143 . . . 5363 1 505 . 1 1 47 47 ASN CA C 13 53.370 . . 1 . . . . 143 . . . 5363 1 506 . 1 1 47 47 ASN HA H 1 4.400 . . 1 . . . . 143 . . . 5363 1 507 . 1 1 47 47 ASN CB C 13 35.190 . . 1 . . . . 143 . . . 5363 1 508 . 1 1 47 47 ASN HB2 H 1 3.080 . . 2 . . . . 143 . . . 5363 1 509 . 1 1 47 47 ASN HB3 H 1 2.990 . . 2 . . . . 143 . . . 5363 1 510 . 1 1 47 47 ASN ND2 N 15 113.360 . . 1 . . . . 143 . . . 5363 1 511 . 1 1 47 47 ASN HD21 H 1 6.870 . . 2 . . . . 143 . . . 5363 1 512 . 1 1 47 47 ASN HD22 H 1 7.520 . . 2 . . . . 143 . . . 5363 1 513 . 1 1 48 48 GLU N N 15 119.050 . . 1 . . . . 144 . . . 5363 1 514 . 1 1 48 48 GLU H H 1 8.790 . . 1 . . . . 144 . . . 5363 1 515 . 1 1 48 48 GLU CA C 13 52.940 . . 1 . . . . 144 . . . 5363 1 516 . 1 1 48 48 GLU HA H 1 4.650 . . 1 . . . . 144 . . . 5363 1 517 . 1 1 48 48 GLU CB C 13 29.060 . . 1 . . . . 144 . . . 5363 1 518 . 1 1 48 48 GLU HB2 H 1 1.640 . . 2 . . . . 144 . . . 5363 1 519 . 1 1 48 48 GLU HB3 H 1 2.120 . . 2 . . . . 144 . . . 5363 1 520 . 1 1 48 48 GLU CG C 13 34.310 . . 1 . . . . 144 . . . 5363 1 521 . 1 1 48 48 GLU HG2 H 1 2.240 . . 2 . . . . 144 . . . 5363 1 522 . 1 1 48 48 GLU HG3 H 1 2.050 . . 2 . . . . 144 . . . 5363 1 523 . 1 1 49 49 CYS N N 15 126.390 . . 1 . . . . 145 . . . 5363 1 524 . 1 1 49 49 CYS H H 1 8.880 . . 1 . . . . 145 . . . 5363 1 525 . 1 1 49 49 CYS CA C 13 59.710 . . 1 . . . . 145 . . . 5363 1 526 . 1 1 49 49 CYS HA H 1 3.830 . . 1 . . . . 145 . . . 5363 1 527 . 1 1 49 49 CYS CB C 13 27.530 . . 1 . . . . 145 . . . 5363 1 528 . 1 1 49 49 CYS HB2 H 1 2.530 . . 1 . . . . 145 . . . 5363 1 529 . 1 1 49 49 CYS HB3 H 1 2.830 . . 1 . . . . 145 . . . 5363 1 530 . 1 1 50 50 GLU N N 15 123.120 . . 1 . . . . 146 . . . 5363 1 531 . 1 1 50 50 GLU H H 1 8.320 . . 1 . . . . 146 . . . 5363 1 532 . 1 1 50 50 GLU CA C 13 54.600 . . 1 . . . . 146 . . . 5363 1 533 . 1 1 50 50 GLU HA H 1 4.020 . . 1 . . . . 146 . . . 5363 1 534 . 1 1 50 50 GLU CB C 13 28.620 . . 1 . . . . 146 . . . 5363 1 535 . 1 1 50 50 GLU HB2 H 1 1.850 . . 1 . . . . 146 . . . 5363 1 536 . 1 1 50 50 GLU HB3 H 1 1.850 . . 1 . . . . 146 . . . 5363 1 537 . 1 1 50 50 GLU CG C 13 34.750 . . 1 . . . . 146 . . . 5363 1 538 . 1 1 50 50 GLU HG2 H 1 2.050 . . 2 . . . . 146 . . . 5363 1 539 . 1 1 50 50 GLU HG3 H 1 2.190 . . 2 . . . . 146 . . . 5363 1 540 . 1 1 51 51 ILE N N 15 126.300 . . 1 . . . . 147 . . . 5363 1 541 . 1 1 51 51 ILE H H 1 8.520 . . 1 . . . . 147 . . . 5363 1 542 . 1 1 51 51 ILE CA C 13 56.700 . . 1 . . . . 147 . . . 5363 1 543 . 1 1 51 51 ILE HA H 1 4.001 . . 1 . . . . 147 . . . 5363 1 544 . 1 1 51 51 ILE CB C 13 33.234 . . 1 . . . . 147 . . . 5363 1 545 . 1 1 51 51 ILE HB H 1 2.095 . . 1 . . . . 147 . . . 5363 1 546 . 1 1 51 51 ILE CG2 C 13 15.732 . . 1 . . . . 147 . . . 5363 1 547 . 1 1 51 51 ILE HG21 H 1 0.590 . . 1 . . . . 147 . . . 5363 1 548 . 1 1 51 51 ILE HG22 H 1 0.590 . . 1 . . . . 147 . . . 5363 1 549 . 1 1 51 51 ILE HG23 H 1 0.590 . . 1 . . . . 147 . . . 5363 1 550 . 1 1 51 51 ILE CG1 C 13 23.236 . . 4 . . . . 147 . . . 5363 1 551 . 1 1 51 51 ILE HG12 H 1 1.609 . . 2 . . . . 147 . . . 5363 1 552 . 1 1 51 51 ILE HG13 H 1 0.865 . . 2 . . . . 147 . . . 5363 1 553 . 1 1 51 51 ILE CD1 C 13 7.189 . . 1 . . . . 147 . . . 5363 1 554 . 1 1 51 51 ILE HD11 H 1 0.475 . . 1 . . . . 147 . . . 5363 1 555 . 1 1 51 51 ILE HD12 H 1 0.475 . . 1 . . . . 147 . . . 5363 1 556 . 1 1 51 51 ILE HD13 H 1 0.475 . . 1 . . . . 147 . . . 5363 1 557 . 1 1 52 52 THR N N 15 114.730 . . 1 . . . . 148 . . . 5363 1 558 . 1 1 52 52 THR H H 1 6.270 . . 1 . . . . 148 . . . 5363 1 559 . 1 1 52 52 THR CA C 13 56.751 . . 1 . . . . 148 . . . 5363 1 560 . 1 1 52 52 THR HA H 1 5.054 . . 1 . . . . 148 . . . 5363 1 561 . 1 1 52 52 THR CB C 13 70.209 . . 1 . . . . 148 . . . 5363 1 562 . 1 1 52 52 THR HB H 1 4.536 . . 1 . . . . 148 . . . 5363 1 563 . 1 1 52 52 THR CG2 C 13 19.908 . . 1 . . . . 148 . . . 5363 1 564 . 1 1 52 52 THR HG21 H 1 1.088 . . 1 . . . . 148 . . . 5363 1 565 . 1 1 52 52 THR HG22 H 1 1.088 . . 1 . . . . 148 . . . 5363 1 566 . 1 1 52 52 THR HG23 H 1 1.088 . . 1 . . . . 148 . . . 5363 1 567 . 1 1 53 53 LYS N N 15 122.920 . . 1 . . . . 149 . . . 5363 1 568 . 1 1 53 53 LYS H H 1 8.700 . . 1 . . . . 149 . . . 5363 1 569 . 1 1 53 53 LYS CA C 13 58.921 . . 1 . . . . 149 . . . 5363 1 570 . 1 1 53 53 LYS HA H 1 3.842 . . 1 . . . . 149 . . . 5363 1 571 . 1 1 53 53 LYS CB C 13 30.485 . . 1 . . . . 149 . . . 5363 1 572 . 1 1 53 53 LYS HB2 H 1 1.834 . . 2 . . . . 149 . . . 5363 1 573 . 1 1 53 53 LYS HB3 H 1 1.779 . . 2 . . . . 149 . . . 5363 1 574 . 1 1 53 53 LYS CG C 13 23.088 . . 1 . . . . 149 . . . 5363 1 575 . 1 1 53 53 LYS HG2 H 1 1.313 . . 2 . . . . 149 . . . 5363 1 576 . 1 1 53 53 LYS HG3 H 1 1.264 . . 2 . . . . 149 . . . 5363 1 577 . 1 1 53 53 LYS CD C 13 27.858 . . 1 . . . . 149 . . . 5363 1 578 . 1 1 53 53 LYS HD2 H 1 1.623 . . 1 . . . . 149 . . . 5363 1 579 . 1 1 53 53 LYS HD3 H 1 1.623 . . 1 . . . . 149 . . . 5363 1 580 . 1 1 53 53 LYS CE C 13 39.936 . . 1 . . . . 149 . . . 5363 1 581 . 1 1 53 53 LYS HE2 H 1 2.976 . . 1 . . . . 149 . . . 5363 1 582 . 1 1 53 53 LYS HE3 H 1 2.976 . . 1 . . . . 149 . . . 5363 1 583 . 1 1 54 54 ARG CA C 13 55.900 . . 1 . . . . 150 . . . 5363 1 584 . 1 1 54 54 ARG HA H 1 4.170 . . 1 . . . . 150 . . . 5363 1 585 . 1 1 54 54 ARG CB C 13 29.060 . . 1 . . . . 150 . . . 5363 1 586 . 1 1 54 54 ARG HB2 H 1 1.790 . . 1 . . . . 150 . . . 5363 1 587 . 1 1 54 54 ARG HB3 H 1 1.790 . . 1 . . . . 150 . . . 5363 1 588 . 1 1 54 54 ARG CG C 13 26.000 . . 1 . . . . 150 . . . 5363 1 589 . 1 1 54 54 ARG HG2 H 1 1.600 . . 2 . . . . 150 . . . 5363 1 590 . 1 1 54 54 ARG HG3 H 1 1.680 . . 2 . . . . 150 . . . 5363 1 591 . 1 1 54 54 ARG CD C 13 41.530 . . 1 . . . . 150 . . . 5363 1 592 . 1 1 54 54 ARG HD2 H 1 3.190 . . 1 . . . . 150 . . . 5363 1 593 . 1 1 54 54 ARG HD3 H 1 3.190 . . 1 . . . . 150 . . . 5363 1 594 . 1 1 55 55 ARG N N 15 115.980 . . 1 . . . . 151 . . . 5363 1 595 . 1 1 55 55 ARG H H 1 7.400 . . 1 . . . . 151 . . . 5363 1 596 . 1 1 55 55 ARG CA C 13 53.957 . . 1 . . . . 151 . . . 5363 1 597 . 1 1 55 55 ARG HA H 1 4.585 . . 1 . . . . 151 . . . 5363 1 598 . 1 1 55 55 ARG CB C 13 29.088 . . 1 . . . . 151 . . . 5363 1 599 . 1 1 55 55 ARG HB2 H 1 1.595 . . 1 . . . . 151 . . . 5363 1 600 . 1 1 55 55 ARG HB3 H 1 2.198 . . 1 . . . . 151 . . . 5363 1 601 . 1 1 55 55 ARG CG C 13 25.463 . . 1 . . . . 151 . . . 5363 1 602 . 1 1 55 55 ARG HG2 H 1 1.524 . . 2 . . . . 151 . . . 5363 1 603 . 1 1 55 55 ARG HG3 H 1 1.499 . . 2 . . . . 151 . . . 5363 1 604 . 1 1 55 55 ARG CD C 13 41.181 . . 1 . . . . 151 . . . 5363 1 605 . 1 1 55 55 ARG HD2 H 1 3.128 . . 1 . . . . 151 . . . 5363 1 606 . 1 1 55 55 ARG HD3 H 1 3.128 . . 1 . . . . 151 . . . 5363 1 607 . 1 1 56 56 ARG N N 15 120.290 . . 1 . . . . 152 . . . 5363 1 608 . 1 1 56 56 ARG H H 1 7.920 . . 1 . . . . 152 . . . 5363 1 609 . 1 1 56 56 ARG CA C 13 57.336 . . 1 . . . . 152 . . . 5363 1 610 . 1 1 56 56 ARG HA H 1 3.998 . . 1 . . . . 152 . . . 5363 1 611 . 1 1 56 56 ARG CB C 13 30.291 . . 1 . . . . 152 . . . 5363 1 612 . 1 1 56 56 ARG HB2 H 1 2.090 . . 2 . . . . 152 . . . 5363 1 613 . 1 1 56 56 ARG HB3 H 1 1.972 . . 2 . . . . 152 . . . 5363 1 614 . 1 1 56 56 ARG CG C 13 24.220 . . 1 . . . . 152 . . . 5363 1 615 . 1 1 56 56 ARG HG2 H 1 2.186 . . 2 . . . . 152 . . . 5363 1 616 . 1 1 56 56 ARG HG3 H 1 1.897 . . 2 . . . . 152 . . . 5363 1 617 . 1 1 56 56 ARG CD C 13 49.832 . . 1 . . . . 152 . . . 5363 1 618 . 1 1 56 56 ARG HD2 H 1 3.317 . . 2 . . . . 152 . . . 5363 1 619 . 1 1 56 56 ARG HD3 H 1 3.033 . . 2 . . . . 152 . . . 5363 1 620 . 1 1 57 57 LYS N N 15 115.490 . . 1 . . . . 153 . . . 5363 1 621 . 1 1 57 57 LYS H H 1 7.770 . . 1 . . . . 153 . . . 5363 1 622 . 1 1 57 57 LYS CA C 13 55.354 . . 1 . . . . 153 . . . 5363 1 623 . 1 1 57 57 LYS HA H 1 4.021 . . 1 . . . . 153 . . . 5363 1 624 . 1 1 57 57 LYS CB C 13 30.610 . . 1 . . . . 153 . . . 5363 1 625 . 1 1 57 57 LYS HB2 H 1 1.810 . . 2 . . . . 153 . . . 5363 1 626 . 1 1 57 57 LYS HB3 H 1 1.652 . . 2 . . . . 153 . . . 5363 1 627 . 1 1 57 57 LYS CG C 13 22.984 . . 1 . . . . 153 . . . 5363 1 628 . 1 1 57 57 LYS HG2 H 1 1.360 . . 2 . . . . 153 . . . 5363 1 629 . 1 1 57 57 LYS HG3 H 1 1.189 . . 2 . . . . 153 . . . 5363 1 630 . 1 1 57 57 LYS CD C 13 27.550 . . 1 . . . . 153 . . . 5363 1 631 . 1 1 57 57 LYS HD2 H 1 1.764 . . 2 . . . . 153 . . . 5363 1 632 . 1 1 57 57 LYS HD3 H 1 1.553 . . 2 . . . . 153 . . . 5363 1 633 . 1 1 57 57 LYS CE C 13 39.398 . . 1 . . . . 153 . . . 5363 1 634 . 1 1 57 57 LYS HE2 H 1 3.015 . . 1 . . . . 153 . . . 5363 1 635 . 1 1 57 57 LYS HE3 H 1 3.015 . . 1 . . . . 153 . . . 5363 1 636 . 1 1 58 58 SER N N 15 112.760 . . 1 . . . . 154 . . . 5363 1 637 . 1 1 58 58 SER H H 1 7.810 . . 1 . . . . 154 . . . 5363 1 638 . 1 1 58 58 SER CA C 13 59.260 . . 1 . . . . 154 . . . 5363 1 639 . 1 1 58 58 SER HA H 1 4.080 . . 1 . . . . 154 . . . 5363 1 640 . 1 1 58 58 SER CB C 13 61.734 . . 1 . . . . 154 . . . 5363 1 641 . 1 1 58 58 SER HB2 H 1 3.920 . . 1 . . . . 154 . . . 5363 1 642 . 1 1 58 58 SER HB3 H 1 3.920 . . 1 . . . . 154 . . . 5363 1 643 . 1 1 59 59 CYS N N 15 121.080 . . 1 . . . . 155 . . . 5363 1 644 . 1 1 59 59 CYS H H 1 6.820 . . 1 . . . . 155 . . . 5363 1 645 . 1 1 59 59 CYS CA C 13 58.440 . . 1 . . . . 155 . . . 5363 1 646 . 1 1 59 59 CYS HA H 1 4.460 . . 1 . . . . 155 . . . 5363 1 647 . 1 1 59 59 CYS CB C 13 29.720 . . 1 . . . . 155 . . . 5363 1 648 . 1 1 59 59 CYS HB2 H 1 2.870 . . 2 . . . . 155 . . . 5363 1 649 . 1 1 59 59 CYS HB3 H 1 2.580 . . 2 . . . . 155 . . . 5363 1 650 . 1 1 60 60 GLN N N 15 129.510 . . 1 . . . . 156 . . . 5363 1 651 . 1 1 60 60 GLN H H 1 8.420 . . 1 . . . . 156 . . . 5363 1 652 . 1 1 60 60 GLN CA C 13 57.520 . . 1 . . . . 156 . . . 5363 1 653 . 1 1 60 60 GLN HA H 1 3.530 . . 1 . . . . 156 . . . 5363 1 654 . 1 1 60 60 GLN CB C 13 26.000 . . 1 . . . . 156 . . . 5363 1 655 . 1 1 60 60 GLN HB2 H 1 1.510 . . 1 . . . . 156 . . . 5363 1 656 . 1 1 60 60 GLN HB3 H 1 0.280 . . 1 . . . . 156 . . . 5363 1 657 . 1 1 60 60 GLN CG C 13 32.780 . . 1 . . . . 156 . . . 5363 1 658 . 1 1 60 60 GLN HG2 H 1 2.300 . . 1 . . . . 156 . . . 5363 1 659 . 1 1 60 60 GLN HG3 H 1 2.300 . . 1 . . . . 156 . . . 5363 1 660 . 1 1 60 60 GLN NE2 N 15 113.330 . . 1 . . . . 156 . . . 5363 1 661 . 1 1 60 60 GLN HE21 H 1 6.870 . . 2 . . . . 156 . . . 5363 1 662 . 1 1 60 60 GLN HE22 H 1 7.910 . . 2 . . . . 156 . . . 5363 1 663 . 1 1 61 61 ALA N N 15 121.410 . . 1 . . . . 157 . . . 5363 1 664 . 1 1 61 61 ALA H H 1 8.350 . . 1 . . . . 157 . . . 5363 1 665 . 1 1 61 61 ALA CA C 13 54.000 . . 1 . . . . 157 . . . 5363 1 666 . 1 1 61 61 ALA HA H 1 4.180 . . 1 . . . . 157 . . . 5363 1 667 . 1 1 61 61 ALA CB C 13 18.120 . . 1 . . . . 157 . . . 5363 1 668 . 1 1 61 61 ALA HB1 H 1 1.350 . . 1 . . . . 157 . . . 5363 1 669 . 1 1 61 61 ALA HB2 H 1 1.350 . . 1 . . . . 157 . . . 5363 1 670 . 1 1 61 61 ALA HB3 H 1 1.350 . . 1 . . . . 157 . . . 5363 1 671 . 1 1 62 62 CYS N N 15 121.460 . . 1 . . . . 158 . . . 5363 1 672 . 1 1 62 62 CYS H H 1 10.070 . . 1 . . . . 158 . . . 5363 1 673 . 1 1 62 62 CYS CA C 13 63.120 . . 1 . . . . 158 . . . 5363 1 674 . 1 1 62 62 CYS HA H 1 4.090 . . 1 . . . . 158 . . . 5363 1 675 . 1 1 62 62 CYS CB C 13 28.400 . . 1 . . . . 158 . . . 5363 1 676 . 1 1 62 62 CYS HB2 H 1 2.620 . . 1 . . . . 158 . . . 5363 1 677 . 1 1 62 62 CYS HB3 H 1 2.960 . . 1 . . . . 158 . . . 5363 1 678 . 1 1 63 63 ARG N N 15 122.660 . . 1 . . . . 159 . . . 5363 1 679 . 1 1 63 63 ARG H H 1 7.930 . . 1 . . . . 159 . . . 5363 1 680 . 1 1 63 63 ARG CA C 13 58.350 . . 1 . . . . 159 . . . 5363 1 681 . 1 1 63 63 ARG HA H 1 3.750 . . 1 . . . . 159 . . . 5363 1 682 . 1 1 63 63 ARG CB C 13 27.938 . . 1 . . . . 159 . . . 5363 1 683 . 1 1 63 63 ARG HB2 H 1 1.655 . . 2 . . . . 159 . . . 5363 1 684 . 1 1 64 64 PHE N N 15 118.610 . . 1 . . . . 160 . . . 5363 1 685 . 1 1 64 64 PHE H H 1 8.760 . . 1 . . . . 160 . . . 5363 1 686 . 1 1 64 64 PHE CA C 13 59.570 . . 1 . . . . 160 . . . 5363 1 687 . 1 1 64 64 PHE HA H 1 4.688 . . 1 . . . . 160 . . . 5363 1 688 . 1 1 64 64 PHE CB C 13 37.340 . . 1 . . . . 160 . . . 5363 1 689 . 1 1 64 64 PHE HB2 H 1 3.737 . . 2 . . . . 160 . . . 5363 1 690 . 1 1 64 64 PHE HB3 H 1 3.519 . . 2 . . . . 160 . . . 5363 1 691 . 1 1 64 64 PHE CD1 C 13 128.974 . . 2 . . . . 160 . . . 5363 1 692 . 1 1 64 64 PHE HD1 H 1 7.396 . . 1 . . . . 160 . . . 5363 1 693 . 1 1 64 64 PHE CE1 C 13 130.027 . . 2 . . . . 160 . . . 5363 1 694 . 1 1 64 64 PHE HE1 H 1 7.164 . . 1 . . . . 160 . . . 5363 1 695 . 1 1 64 64 PHE CZ C 13 130.700 . . 1 . . . . 160 . . . 5363 1 696 . 1 1 64 64 PHE HZ H 1 7.040 . . 1 . . . . 160 . . . 5363 1 697 . 1 1 64 64 PHE CE2 C 13 65.700 . . 2 . . . . 160 . . . 5363 1 698 . 1 1 64 64 PHE HE2 H 1 7.164 . . 1 . . . . 160 . . . 5363 1 699 . 1 1 64 64 PHE CD2 C 13 64.740 . . 2 . . . . 160 . . . 5363 1 700 . 1 1 64 64 PHE HD2 H 1 7.396 . . 1 . . . . 160 . . . 5363 1 701 . 1 1 65 65 MET N N 15 116.330 . . 1 . . . . 161 . . . 5363 1 702 . 1 1 65 65 MET H H 1 8.770 . . 1 . . . . 161 . . . 5363 1 703 . 1 1 65 65 MET CA C 13 56.170 . . 1 . . . . 161 . . . 5363 1 704 . 1 1 65 65 MET HA H 1 4.150 . . 1 . . . . 161 . . . 5363 1 705 . 1 1 65 65 MET CB C 13 30.590 . . 1 . . . . 161 . . . 5363 1 706 . 1 1 65 65 MET HB2 H 1 2.110 . . 2 . . . . 161 . . . 5363 1 707 . 1 1 65 65 MET HB3 H 1 2.260 . . 2 . . . . 161 . . . 5363 1 708 . 1 1 65 65 MET CG C 13 30.590 . . 1 . . . . 161 . . . 5363 1 709 . 1 1 65 65 MET HG2 H 1 2.810 . . 1 . . . . 161 . . . 5363 1 710 . 1 1 65 65 MET HG3 H 1 2.810 . . 1 . . . . 161 . . . 5363 1 711 . 1 1 65 65 MET CE C 13 15.710 . . 1 . . . . 161 . . . 5363 1 712 . 1 1 65 65 MET HE1 H 1 2.200 . . 1 . . . . 161 . . . 5363 1 713 . 1 1 65 65 MET HE2 H 1 2.200 . . 1 . . . . 161 . . . 5363 1 714 . 1 1 65 65 MET HE3 H 1 2.200 . . 1 . . . . 161 . . . 5363 1 715 . 1 1 66 66 LYS N N 15 120.780 . . 1 . . . . 162 . . . 5363 1 716 . 1 1 66 66 LYS H H 1 8.270 . . 1 . . . . 162 . . . 5363 1 717 . 1 1 66 66 LYS CA C 13 57.466 . . 1 . . . . 162 . . . 5363 1 718 . 1 1 66 66 LYS HA H 1 4.098 . . 1 . . . . 162 . . . 5363 1 719 . 1 1 66 66 LYS CB C 13 30.291 . . 1 . . . . 162 . . . 5363 1 720 . 1 1 66 66 LYS HB2 H 1 1.972 . . 1 . . . . 162 . . . 5363 1 721 . 1 1 66 66 LYS HB3 H 1 1.972 . . 1 . . . . 162 . . . 5363 1 722 . 1 1 66 66 LYS CG C 13 24.362 . . 1 . . . . 162 . . . 5363 1 723 . 1 1 66 66 LYS HG2 H 1 1.529 . . 2 . . . . 162 . . . 5363 1 724 . 1 1 66 66 LYS HG3 H 1 1.410 . . 2 . . . . 162 . . . 5363 1 725 . 1 1 66 66 LYS CD C 13 27.808 . . 1 . . . . 162 . . . 5363 1 726 . 1 1 66 66 LYS HD2 H 1 1.852 . . 2 . . . . 162 . . . 5363 1 727 . 1 1 66 66 LYS HD3 H 1 1.810 . . 2 . . . . 162 . . . 5363 1 728 . 1 1 66 66 LYS CE C 13 40.599 . . 1 . . . . 162 . . . 5363 1 729 . 1 1 66 66 LYS HE2 H 1 3.179 . . 2 . . . . 162 . . . 5363 1 730 . 1 1 66 66 LYS HE3 H 1 3.118 . . 2 . . . . 162 . . . 5363 1 731 . 1 1 67 67 ALA N N 15 121.100 . . 1 . . . . 163 . . . 5363 1 732 . 1 1 67 67 ALA H H 1 8.130 . . 1 . . . . 163 . . . 5363 1 733 . 1 1 67 67 ALA CA C 13 53.710 . . 1 . . . . 163 . . . 5363 1 734 . 1 1 67 67 ALA HA H 1 3.960 . . 1 . . . . 163 . . . 5363 1 735 . 1 1 67 67 ALA CB C 13 16.150 . . 1 . . . . 163 . . . 5363 1 736 . 1 1 67 67 ALA HB1 H 1 1.780 . . 1 . . . . 163 . . . 5363 1 737 . 1 1 67 67 ALA HB2 H 1 1.780 . . 1 . . . . 163 . . . 5363 1 738 . 1 1 67 67 ALA HB3 H 1 1.780 . . 1 . . . . 163 . . . 5363 1 739 . 1 1 68 68 LEU N N 15 115.080 . . 1 . . . . 164 . . . 5363 1 740 . 1 1 68 68 LEU H H 1 7.930 . . 1 . . . . 164 . . . 5363 1 741 . 1 1 68 68 LEU CA C 13 55.360 . . 1 . . . . 164 . . . 5363 1 742 . 1 1 68 68 LEU HA H 1 4.230 . . 1 . . . . 164 . . . 5363 1 743 . 1 1 68 68 LEU CB C 13 39.780 . . 1 . . . . 164 . . . 5363 1 744 . 1 1 68 68 LEU HB2 H 1 1.870 . . 1 . . . . 164 . . . 5363 1 745 . 1 1 68 68 LEU HB3 H 1 1.870 . . 1 . . . . 164 . . . 5363 1 746 . 1 1 68 68 LEU CG C 13 24.470 . . 1 . . . . 164 . . . 5363 1 747 . 1 1 68 68 LEU HG H 1 1.380 . . 1 . . . . 164 . . . 5363 1 748 . 1 1 68 68 LEU CD1 C 13 20.960 . . 2 . . . . 164 . . . 5363 1 749 . 1 1 68 68 LEU HD11 H 1 0.920 . . 4 . . . . 164 . . . 5363 1 750 . 1 1 68 68 LEU HD12 H 1 0.920 . . 4 . . . . 164 . . . 5363 1 751 . 1 1 68 68 LEU HD13 H 1 0.920 . . 4 . . . . 164 . . . 5363 1 752 . 1 1 68 68 LEU CD2 C 13 24.470 . . 2 . . . . 164 . . . 5363 1 753 . 1 1 68 68 LEU HD21 H 1 0.670 . . 4 . . . . 164 . . . 5363 1 754 . 1 1 68 68 LEU HD22 H 1 0.670 . . 4 . . . . 164 . . . 5363 1 755 . 1 1 68 68 LEU HD23 H 1 0.670 . . 4 . . . . 164 . . . 5363 1 756 . 1 1 69 69 LYS N N 15 122.720 . . 1 . . . . 165 . . . 5363 1 757 . 1 1 69 69 LYS H H 1 8.480 . . 1 . . . . 165 . . . 5363 1 758 . 1 1 69 69 LYS CA C 13 57.641 . . 1 . . . . 165 . . . 5363 1 759 . 1 1 69 69 LYS HA H 1 4.002 . . 1 . . . . 165 . . . 5363 1 760 . 1 1 69 69 LYS CB C 13 30.652 . . 1 . . . . 165 . . . 5363 1 761 . 1 1 69 69 LYS HB2 H 1 2.078 . . 2 . . . . 165 . . . 5363 1 762 . 1 1 69 69 LYS HB3 H 1 2.027 . . 2 . . . . 165 . . . 5363 1 763 . 1 1 69 69 LYS CG C 13 23.183 . . 1 . . . . 165 . . . 5363 1 764 . 1 1 69 69 LYS HG2 H 1 1.574 . . 2 . . . . 165 . . . 5363 1 765 . 1 1 69 69 LYS HG3 H 1 1.442 . . 2 . . . . 165 . . . 5363 1 766 . 1 1 69 69 LYS CD C 13 27.811 . . 1 . . . . 165 . . . 5363 1 767 . 1 1 69 69 LYS HD2 H 1 1.774 . . 1 . . . . 165 . . . 5363 1 768 . 1 1 69 69 LYS HD3 H 1 1.774 . . 1 . . . . 165 . . . 5363 1 769 . 1 1 69 69 LYS CE C 13 39.943 . . 1 . . . . 165 . . . 5363 1 770 . 1 1 69 69 LYS HE2 H 1 2.977 . . 1 . . . . 165 . . . 5363 1 771 . 1 1 69 69 LYS HE3 H 1 2.977 . . 1 . . . . 165 . . . 5363 1 772 . 1 1 70 70 VAL N N 15 110.240 . . 1 . . . . 166 . . . 5363 1 773 . 1 1 70 70 VAL H H 1 8.400 . . 1 . . . . 166 . . . 5363 1 774 . 1 1 70 70 VAL CA C 13 60.204 . . 1 . . . . 166 . . . 5363 1 775 . 1 1 70 70 VAL HA H 1 4.309 . . 1 . . . . 166 . . . 5363 1 776 . 1 1 70 70 VAL CB C 13 29.384 . . 1 . . . . 166 . . . 5363 1 777 . 1 1 70 70 VAL HB H 1 2.463 . . 1 . . . . 166 . . . 5363 1 778 . 1 1 70 70 VAL CG1 C 13 17.234 . . 1 . . . . 166 . . . 5363 1 779 . 1 1 70 70 VAL HG11 H 1 1.004 . . 2 . . . . 166 . . . 5363 1 780 . 1 1 70 70 VAL HG12 H 1 1.004 . . 2 . . . . 166 . . . 5363 1 781 . 1 1 70 70 VAL HG13 H 1 1.004 . . 2 . . . . 166 . . . 5363 1 782 . 1 1 70 70 VAL CG2 C 13 18.500 . . 2 . . . . 166 . . . 5363 1 783 . 1 1 70 70 VAL HG21 H 1 1.021 . . 2 . . . . 166 . . . 5363 1 784 . 1 1 70 70 VAL HG22 H 1 1.021 . . 2 . . . . 166 . . . 5363 1 785 . 1 1 70 70 VAL HG23 H 1 1.021 . . 2 . . . . 166 . . . 5363 1 786 . 1 1 71 71 GLY N N 15 105.080 . . 1 . . . . 167 . . . 5363 1 787 . 1 1 71 71 GLY H H 1 7.280 . . 1 . . . . 167 . . . 5363 1 788 . 1 1 71 71 GLY CA C 13 43.180 . . 1 . . . . 167 . . . 5363 1 789 . 1 1 71 71 GLY HA2 H 1 3.556 . . 2 . . . . 167 . . . 5363 1 790 . 1 1 71 71 GLY HA3 H 1 4.330 . . 2 . . . . 167 . . . 5363 1 791 . 1 1 72 72 MET N N 15 120.610 . . 1 . . . . 168 . . . 5363 1 792 . 1 1 72 72 MET H H 1 8.150 . . 1 . . . . 168 . . . 5363 1 793 . 1 1 72 72 MET CA C 13 56.940 . . 1 . . . . 168 . . . 5363 1 794 . 1 1 72 72 MET HA H 1 4.195 . . 1 . . . . 168 . . . 5363 1 795 . 1 1 72 72 MET CB C 13 30.810 . . 1 . . . . 168 . . . 5363 1 796 . 1 1 72 72 MET HB2 H 1 0.690 . . 1 . . . . 168 . . . 5363 1 797 . 1 1 72 72 MET HB3 H 1 1.040 . . 1 . . . . 168 . . . 5363 1 798 . 1 1 72 72 MET CG C 13 33.660 . . 1 . . . . 168 . . . 5363 1 799 . 1 1 72 72 MET HG2 H 1 1.769 . . 2 . . . . 168 . . . 5363 1 800 . 1 1 72 72 MET HG3 H 1 2.297 . . 2 . . . . 168 . . . 5363 1 801 . 1 1 72 72 MET CE C 13 16.150 . . 1 . . . . 168 . . . 5363 1 802 . 1 1 72 72 MET HE1 H 1 1.930 . . 1 . . . . 168 . . . 5363 1 803 . 1 1 72 72 MET HE2 H 1 1.930 . . 1 . . . . 168 . . . 5363 1 804 . 1 1 72 72 MET HE3 H 1 1.930 . . 1 . . . . 168 . . . 5363 1 805 . 1 1 73 73 LEU N N 15 124.760 . . 1 . . . . 169 . . . 5363 1 806 . 1 1 73 73 LEU H H 1 9.030 . . 1 . . . . 169 . . . 5363 1 807 . 1 1 73 73 LEU CA C 13 52.120 . . 1 . . . . 169 . . . 5363 1 808 . 1 1 73 73 LEU HA H 1 4.600 . . 1 . . . . 169 . . . 5363 1 809 . 1 1 73 73 LEU CB C 13 40.880 . . 1 . . . . 169 . . . 5363 1 810 . 1 1 73 73 LEU HB2 H 1 1.692 . . 2 . . . . 169 . . . 5363 1 811 . 1 1 73 73 LEU HB3 H 1 1.356 . . 2 . . . . 169 . . . 5363 1 812 . 1 1 73 73 LEU CG C 13 23.810 . . 1 . . . . 169 . . . 5363 1 813 . 1 1 73 73 LEU HG H 1 2.110 . . 1 . . . . 169 . . . 5363 1 814 . 1 1 73 73 LEU CD1 C 13 24.250 . . 2 . . . . 169 . . . 5363 1 815 . 1 1 73 73 LEU HD11 H 1 0.670 . . 4 . . . . 169 . . . 5363 1 816 . 1 1 73 73 LEU HD12 H 1 0.670 . . 4 . . . . 169 . . . 5363 1 817 . 1 1 73 73 LEU HD13 H 1 0.670 . . 4 . . . . 169 . . . 5363 1 818 . 1 1 73 73 LEU CD2 C 13 21.620 . . 2 . . . . 169 . . . 5363 1 819 . 1 1 73 73 LEU HD21 H 1 0.800 . . 4 . . . . 169 . . . 5363 1 820 . 1 1 73 73 LEU HD22 H 1 0.800 . . 4 . . . . 169 . . . 5363 1 821 . 1 1 73 73 LEU HD23 H 1 0.800 . . 4 . . . . 169 . . . 5363 1 822 . 1 1 74 74 LYS N N 15 126.550 . . 1 . . . . 170 . . . 5363 1 823 . 1 1 74 74 LYS H H 1 9.060 . . 1 . . . . 170 . . . 5363 1 824 . 1 1 74 74 LYS CA C 13 57.725 . . 1 . . . . 170 . . . 5363 1 825 . 1 1 74 74 LYS HA H 1 4.043 . . 1 . . . . 170 . . . 5363 1 826 . 1 1 74 74 LYS CB C 13 30.211 . . 1 . . . . 170 . . . 5363 1 827 . 1 1 74 74 LYS HB2 H 1 1.841 . . 1 . . . . 170 . . . 5363 1 828 . 1 1 74 74 LYS HB3 H 1 1.841 . . 1 . . . . 170 . . . 5363 1 829 . 1 1 74 74 LYS CG C 13 23.385 . . 1 . . . . 170 . . . 5363 1 830 . 1 1 74 74 LYS HG2 H 1 1.393 . . 2 . . . . 170 . . . 5363 1 831 . 1 1 74 74 LYS HG3 H 1 1.181 . . 2 . . . . 170 . . . 5363 1 832 . 1 1 74 74 LYS CD C 13 26.721 . . 1 . . . . 170 . . . 5363 1 833 . 1 1 74 74 LYS HD2 H 1 1.700 . . 1 . . . . 170 . . . 5363 1 834 . 1 1 74 74 LYS HD3 H 1 1.700 . . 1 . . . . 170 . . . 5363 1 835 . 1 1 74 74 LYS CE C 13 39.727 . . 1 . . . . 170 . . . 5363 1 836 . 1 1 74 74 LYS HE2 H 1 3.024 . . 1 . . . . 170 . . . 5363 1 837 . 1 1 74 74 LYS HE3 H 1 3.024 . . 1 . . . . 170 . . . 5363 1 838 . 1 1 75 75 GLU N N 15 116.470 . . 1 . . . . 171 . . . 5363 1 839 . 1 1 75 75 GLU H H 1 9.570 . . 1 . . . . 171 . . . 5363 1 840 . 1 1 75 75 GLU CA C 13 56.380 . . 1 . . . . 171 . . . 5363 1 841 . 1 1 75 75 GLU HA H 1 4.230 . . 1 . . . . 171 . . . 5363 1 842 . 1 1 75 75 GLU CB C 13 26.870 . . 1 . . . . 171 . . . 5363 1 843 . 1 1 75 75 GLU HB2 H 1 2.140 . . 1 . . . . 171 . . . 5363 1 844 . 1 1 75 75 GLU HB3 H 1 2.140 . . 1 . . . . 171 . . . 5363 1 845 . 1 1 75 75 GLU CG C 13 35.410 . . 1 . . . . 171 . . . 5363 1 846 . 1 1 75 75 GLU HG2 H 1 2.386 . . 1 . . . . 171 . . . 5363 1 847 . 1 1 75 75 GLU HG3 H 1 2.386 . . 1 . . . . 171 . . . 5363 1 848 . 1 1 76 76 GLY N N 15 107.740 . . 1 . . . . 172 . . . 5363 1 849 . 1 1 76 76 GLY H H 1 8.250 . . 1 . . . . 172 . . . 5363 1 850 . 1 1 76 76 GLY CA C 13 44.190 . . 1 . . . . 172 . . . 5363 1 851 . 1 1 76 76 GLY HA2 H 1 3.770 . . 2 . . . . 172 . . . 5363 1 852 . 1 1 76 76 GLY HA3 H 1 3.900 . . 2 . . . . 172 . . . 5363 1 853 . 1 1 77 77 VAL N N 15 119.440 . . 1 . . . . 173 . . . 5363 1 854 . 1 1 77 77 VAL H H 1 7.120 . . 1 . . . . 173 . . . 5363 1 855 . 1 1 77 77 VAL CA C 13 59.421 . . 1 . . . . 173 . . . 5363 1 856 . 1 1 77 77 VAL HA H 1 4.495 . . 1 . . . . 173 . . . 5363 1 857 . 1 1 77 77 VAL CB C 13 29.350 . . 1 . . . . 173 . . . 5363 1 858 . 1 1 77 77 VAL HB H 1 1.950 . . 1 . . . . 173 . . . 5363 1 859 . 1 1 77 77 VAL CG1 C 13 19.808 . . 1 . . . . 173 . . . 5363 1 860 . 1 1 77 77 VAL HG11 H 1 0.820 . . 2 . . . . 173 . . . 5363 1 861 . 1 1 77 77 VAL HG12 H 1 0.820 . . 2 . . . . 173 . . . 5363 1 862 . 1 1 77 77 VAL HG13 H 1 0.820 . . 2 . . . . 173 . . . 5363 1 863 . 1 1 77 77 VAL CG2 C 13 20.050 . . 2 . . . . 173 . . . 5363 1 864 . 1 1 77 77 VAL HG21 H 1 0.506 . . 2 . . . . 173 . . . 5363 1 865 . 1 1 77 77 VAL HG22 H 1 0.506 . . 2 . . . . 173 . . . 5363 1 866 . 1 1 77 77 VAL HG23 H 1 0.506 . . 2 . . . . 173 . . . 5363 1 867 . 1 1 78 78 ARG N N 15 130.000 . . 1 . . . . 174 . . . 5363 1 868 . 1 1 78 78 ARG H H 1 10.220 . . 1 . . . . 174 . . . 5363 1 869 . 1 1 78 78 ARG CA C 13 54.150 . . 1 . . . . 174 . . . 5363 1 870 . 1 1 78 78 ARG HA H 1 4.240 . . 1 . . . . 174 . . . 5363 1 871 . 1 1 78 78 ARG HB2 H 1 1.760 . . 1 . . . . 174 . . . 5363 1 872 . 1 1 78 78 ARG HB3 H 1 1.760 . . 1 . . . . 174 . . . 5363 1 873 . 1 1 79 79 LEU N N 15 128.370 . . 1 . . . . 175 . . . 5363 1 874 . 1 1 79 79 LEU H H 1 8.930 . . 1 . . . . 175 . . . 5363 1 875 . 1 1 79 79 LEU CA C 13 55.260 . . 1 . . . . 175 . . . 5363 1 876 . 1 1 79 79 LEU HA H 1 4.150 . . 1 . . . . 175 . . . 5363 1 877 . 1 1 79 79 LEU CB C 13 39.350 . . 1 . . . . 175 . . . 5363 1 878 . 1 1 79 79 LEU HB2 H 1 1.730 . . 2 . . . . 175 . . . 5363 1 879 . 1 1 79 79 LEU HB3 H 1 1.600 . . 2 . . . . 175 . . . 5363 1 880 . 1 1 79 79 LEU CG C 13 25.560 . . 1 . . . . 175 . . . 5363 1 881 . 1 1 79 79 LEU HG H 1 1.720 . . 1 . . . . 175 . . . 5363 1 882 . 1 1 79 79 LEU CD1 C 13 23.150 . . 2 . . . . 175 . . . 5363 1 883 . 1 1 79 79 LEU HD11 H 1 0.800 . . 2 . . . . 175 . . . 5363 1 884 . 1 1 79 79 LEU HD12 H 1 0.800 . . 2 . . . . 175 . . . 5363 1 885 . 1 1 79 79 LEU HD13 H 1 0.800 . . 2 . . . . 175 . . . 5363 1 886 . 1 1 79 79 LEU CD2 C 13 21.180 . . 2 . . . . 175 . . . 5363 1 887 . 1 1 79 79 LEU HD21 H 1 0.919 . . 2 . . . . 175 . . . 5363 1 888 . 1 1 79 79 LEU HD22 H 1 0.919 . . 2 . . . . 175 . . . 5363 1 889 . 1 1 79 79 LEU HD23 H 1 0.919 . . 2 . . . . 175 . . . 5363 1 890 . 1 1 80 80 ASP N N 15 115.150 . . 1 . . . . 176 . . . 5363 1 891 . 1 1 80 80 ASP H H 1 8.120 . . 1 . . . . 176 . . . 5363 1 892 . 1 1 80 80 ASP CA C 13 51.290 . . 1 . . . . 176 . . . 5363 1 893 . 1 1 80 80 ASP HA H 1 4.470 . . 1 . . . . 176 . . . 5363 1 894 . 1 1 80 80 ASP CB C 13 38.250 . . 1 . . . . 176 . . . 5363 1 895 . 1 1 80 80 ASP HB2 H 1 2.590 . . 2 . . . . 176 . . . 5363 1 896 . 1 1 80 80 ASP HB3 H 1 2.820 . . 2 . . . . 176 . . . 5363 1 897 . 1 1 81 81 ARG N N 15 113.440 . . 1 . . . . 177 . . . 5363 1 898 . 1 1 81 81 ARG H H 1 7.870 . . 1 . . . . 177 . . . 5363 1 899 . 1 1 81 81 ARG CA C 13 55.540 . . 1 . . . . 177 . . . 5363 1 900 . 1 1 81 81 ARG HA H 1 3.540 . . 1 . . . . 177 . . . 5363 1 901 . 1 1 81 81 ARG CB C 13 25.020 . . 1 . . . . 177 . . . 5363 1 902 . 1 1 81 81 ARG HB2 H 1 2.164 . . 2 . . . . 177 . . . 5363 1 903 . 1 1 81 81 ARG HB3 H 1 1.851 . . 2 . . . . 177 . . . 5363 1 904 . 1 1 81 81 ARG HG2 H 1 1.489 . . 2 . . . . 177 . . . 5363 1 905 . 1 1 81 81 ARG HG3 H 1 1.575 . . 2 . . . . 177 . . . 5363 1 906 . 1 1 81 81 ARG CD C 13 41.659 . . 1 . . . . 177 . . . 5363 1 907 . 1 1 81 81 ARG HD2 H 1 3.162 . . 1 . . . . 177 . . . 5363 1 908 . 1 1 81 81 ARG HD3 H 1 3.162 . . 1 . . . . 177 . . . 5363 1 909 . 1 1 82 82 VAL N N 15 119.520 . . 1 . . . . 178 . . . 5363 1 910 . 1 1 82 82 VAL H H 1 6.920 . . 1 . . . . 178 . . . 5363 1 911 . 1 1 82 82 VAL CA C 13 60.787 . . 1 . . . . 178 . . . 5363 1 912 . 1 1 82 82 VAL HA H 1 3.982 . . 1 . . . . 178 . . . 5363 1 913 . 1 1 82 82 VAL CB C 13 30.748 . . 1 . . . . 178 . . . 5363 1 914 . 1 1 82 82 VAL HB H 1 1.866 . . 1 . . . . 178 . . . 5363 1 915 . 1 1 82 82 VAL CG1 C 13 19.579 . . 1 . . . . 178 . . . 5363 1 916 . 1 1 82 82 VAL HG11 H 1 0.927 . . 2 . . . . 178 . . . 5363 1 917 . 1 1 82 82 VAL HG12 H 1 0.927 . . 2 . . . . 178 . . . 5363 1 918 . 1 1 82 82 VAL HG13 H 1 0.927 . . 2 . . . . 178 . . . 5363 1 919 . 1 1 82 82 VAL CG2 C 13 19.939 . . 2 . . . . 178 . . . 5363 1 920 . 1 1 82 82 VAL HG21 H 1 0.864 . . 2 . . . . 178 . . . 5363 1 921 . 1 1 82 82 VAL HG22 H 1 0.864 . . 2 . . . . 178 . . . 5363 1 922 . 1 1 82 82 VAL HG23 H 1 0.864 . . 2 . . . . 178 . . . 5363 1 923 . 1 1 83 83 ARG N N 15 126.340 . . 1 . . . . 179 . . . 5363 1 924 . 1 1 83 83 ARG H H 1 8.510 . . 1 . . . . 179 . . . 5363 1 925 . 1 1 83 83 ARG CA C 13 53.657 . . 1 . . . . 179 . . . 5363 1 926 . 1 1 83 83 ARG HA H 1 4.490 . . 1 . . . . 179 . . . 5363 1 927 . 1 1 83 83 ARG CB C 13 31.655 . . 1 . . . . 179 . . . 5363 1 928 . 1 1 83 83 ARG HB2 H 1 1.869 . . 2 . . . . 179 . . . 5363 1 929 . 1 1 83 83 ARG HB3 H 1 1.807 . . 2 . . . . 179 . . . 5363 1 930 . 1 1 83 83 ARG CG C 13 25.272 . . 1 . . . . 179 . . . 5363 1 931 . 1 1 83 83 ARG HG2 H 1 1.807 . . 2 . . . . 179 . . . 5363 1 932 . 1 1 83 83 ARG HG3 H 1 1.755 . . 2 . . . . 179 . . . 5363 1 933 . 1 1 83 83 ARG CD C 13 42.057 . . 1 . . . . 179 . . . 5363 1 934 . 1 1 83 83 ARG HD2 H 1 3.346 . . 2 . . . . 179 . . . 5363 1 935 . 1 1 83 83 ARG HD3 H 1 3.242 . . 2 . . . . 179 . . . 5363 1 936 . 1 1 84 84 GLY N N 15 104.400 . . 1 . . . . 180 . . . 5363 1 937 . 1 1 84 84 GLY H H 1 8.400 . . 1 . . . . 180 . . . 5363 1 938 . 1 1 84 84 GLY CA C 13 44.230 . . 1 . . . . 180 . . . 5363 1 939 . 1 1 84 84 GLY HA2 H 1 3.380 . . 2 . . . . 180 . . . 5363 1 940 . 1 1 84 84 GLY HA3 H 1 3.920 . . 2 . . . . 180 . . . 5363 1 941 . 1 1 85 85 GLY N N 15 109.370 . . 1 . . . . 181 . . . 5363 1 942 . 1 1 85 85 GLY H H 1 8.630 . . 1 . . . . 181 . . . 5363 1 943 . 1 1 85 85 GLY CA C 13 43.600 . . 1 . . . . 181 . . . 5363 1 944 . 1 1 85 85 GLY HA2 H 1 3.100 . . 2 . . . . 181 . . . 5363 1 945 . 1 1 85 85 GLY HA3 H 1 3.930 . . 2 . . . . 181 . . . 5363 1 946 . 1 1 86 86 ARG N N 15 122.400 . . 1 . . . . 182 . . . 5363 1 947 . 1 1 86 86 ARG H H 1 8.130 . . 1 . . . . 182 . . . 5363 1 948 . 1 1 86 86 ARG CA C 13 52.280 . . 1 . . . . 182 . . . 5363 1 949 . 1 1 86 86 ARG HA H 1 4.518 . . 1 . . . . 182 . . . 5363 1 950 . 1 1 86 86 ARG CB C 13 29.490 . . 1 . . . . 182 . . . 5363 1 951 . 1 1 86 86 ARG HB2 H 1 1.762 . . 1 . . . . 182 . . . 5363 1 952 . 1 1 86 86 ARG HB3 H 1 1.762 . . 1 . . . . 182 . . . 5363 1 953 . 1 1 86 86 ARG CG C 13 24.349 . . 1 . . . . 182 . . . 5363 1 954 . 1 1 86 86 ARG HG2 H 1 1.707 . . 2 . . . . 182 . . . 5363 1 955 . 1 1 86 86 ARG HG3 H 1 1.526 . . 2 . . . . 182 . . . 5363 1 956 . 1 1 86 86 ARG CD C 13 40.162 . . 1 . . . . 182 . . . 5363 1 957 . 1 1 86 86 ARG HD2 H 1 3.329 . . 2 . . . . 182 . . . 5363 1 958 . 1 1 86 86 ARG HD3 H 1 3.222 . . 2 . . . . 182 . . . 5363 1 959 . 1 1 87 87 GLN N N 15 126.020 . . 1 . . . . 183 . . . 5363 1 960 . 1 1 87 87 GLN H H 1 9.020 . . 1 . . . . 183 . . . 5363 1 961 . 1 1 87 87 GLN CA C 13 53.440 . . 1 . . . . 183 . . . 5363 1 962 . 1 1 87 87 GLN HA H 1 4.440 . . 1 . . . . 183 . . . 5363 1 963 . 1 1 87 87 GLN CB C 13 28.190 . . 1 . . . . 183 . . . 5363 1 964 . 1 1 87 87 GLN HB2 H 1 1.950 . . 1 . . . . 183 . . . 5363 1 965 . 1 1 87 87 GLN HB3 H 1 1.950 . . 1 . . . . 183 . . . 5363 1 966 . 1 1 87 87 GLN CG C 13 30.810 . . 1 . . . . 183 . . . 5363 1 967 . 1 1 87 87 GLN HG2 H 1 2.090 . . 2 . . . . 183 . . . 5363 1 968 . 1 1 87 87 GLN HG3 H 1 2.500 . . 2 . . . . 183 . . . 5363 1 969 . 1 1 87 87 GLN NE2 N 15 112.850 . . 1 . . . . 183 . . . 5363 1 970 . 1 1 87 87 GLN HE21 H 1 7.130 . . 2 . . . . 183 . . . 5363 1 971 . 1 1 87 87 GLN HE22 H 1 7.340 . . 2 . . . . 183 . . . 5363 1 972 . 1 1 88 88 LYS N N 15 125.030 . . 1 . . . . 184 . . . 5363 1 973 . 1 1 88 88 LYS H H 1 8.510 . . 1 . . . . 184 . . . 5363 1 974 . 1 1 88 88 LYS CA C 13 53.671 . . 1 . . . . 184 . . . 5363 1 975 . 1 1 88 88 LYS HA H 1 4.360 . . 1 . . . . 184 . . . 5363 1 976 . 1 1 88 88 LYS CB C 13 31.477 . . 1 . . . . 184 . . . 5363 1 977 . 1 1 88 88 LYS HB2 H 1 1.737 . . 2 . . . . 184 . . . 5363 1 978 . 1 1 88 88 LYS HB3 H 1 1.646 . . 2 . . . . 184 . . . 5363 1 979 . 1 1 88 88 LYS CG C 13 22.827 . . 1 . . . . 184 . . . 5363 1 980 . 1 1 88 88 LYS HG2 H 1 1.413 . . 2 . . . . 184 . . . 5363 1 981 . 1 1 88 88 LYS HG3 H 1 1.330 . . 2 . . . . 184 . . . 5363 1 982 . 1 1 88 88 LYS CD C 13 26.526 . . 1 . . . . 184 . . . 5363 1 983 . 1 1 88 88 LYS HD2 H 1 1.336 . . 1 . . . . 184 . . . 5363 1 984 . 1 1 88 88 LYS HD3 H 1 1.336 . . 1 . . . . 184 . . . 5363 1 985 . 1 1 88 88 LYS CE C 13 39.808 . . 1 . . . . 184 . . . 5363 1 986 . 1 1 88 88 LYS HE2 H 1 2.960 . . 1 . . . . 184 . . . 5363 1 987 . 1 1 88 88 LYS HE3 H 1 2.960 . . 1 . . . . 184 . . . 5363 1 988 . 1 1 89 89 TYR N N 15 119.770 . . 1 . . . . 185 . . . 5363 1 989 . 1 1 89 89 TYR H H 1 8.050 . . 1 . . . . 185 . . . 5363 1 990 . 1 1 89 89 TYR CA C 13 55.080 . . 1 . . . . 185 . . . 5363 1 991 . 1 1 89 89 TYR HA H 1 4.630 . . 1 . . . . 185 . . . 5363 1 992 . 1 1 89 89 TYR CB C 13 37.678 . . 1 . . . . 185 . . . 5363 1 993 . 1 1 89 89 TYR HB2 H 1 2.993 . . 2 . . . . 185 . . . 5363 1 994 . 1 1 89 89 TYR HB3 H 1 2.734 . . 2 . . . . 185 . . . 5363 1 995 . 1 1 89 89 TYR CD1 C 13 131.420 . . 2 . . . . 185 . . . 5363 1 996 . 1 1 89 89 TYR HD1 H 1 7.014 . . 1 . . . . 185 . . . 5363 1 997 . 1 1 89 89 TYR CE1 C 13 115.601 . . 2 . . . . 185 . . . 5363 1 998 . 1 1 89 89 TYR HE1 H 1 6.693 . . 1 . . . . 185 . . . 5363 1 999 . 1 1 89 89 TYR CE2 C 13 51.500 . . 2 . . . . 185 . . . 5363 1 1000 . 1 1 89 89 TYR HE2 H 1 6.693 . . 1 . . . . 185 . . . 5363 1 1001 . 1 1 89 89 TYR CD2 C 13 67.200 . . 2 . . . . 185 . . . 5363 1 1002 . 1 1 89 89 TYR HD2 H 1 7.014 . . 1 . . . . 185 . . . 5363 1 1003 . 1 1 90 90 LYS N N 15 122.560 . . 1 . . . . 186 . . . 5363 1 1004 . 1 1 90 90 LYS H H 1 8.560 . . 1 . . . . 186 . . . 5363 1 1005 . 1 1 90 90 LYS CA C 13 54.135 . . 1 . . . . 186 . . . 5363 1 1006 . 1 1 90 90 LYS HA H 1 4.286 . . 1 . . . . 186 . . . 5363 1 1007 . 1 1 90 90 LYS CB C 13 31.035 . . 1 . . . . 186 . . . 5363 1 1008 . 1 1 90 90 LYS HB2 H 1 1.802 . . 2 . . . . 186 . . . 5363 1 1009 . 1 1 90 90 LYS HB3 H 1 1.725 . . 2 . . . . 186 . . . 5363 1 1010 . 1 1 90 90 LYS CG C 13 23.101 . . 1 . . . . 186 . . . 5363 1 1011 . 1 1 90 90 LYS HG2 H 1 1.490 . . 2 . . . . 186 . . . 5363 1 1012 . 1 1 90 90 LYS HG3 H 1 1.403 . . 2 . . . . 186 . . . 5363 1 1013 . 1 1 90 90 LYS CD C 13 26.973 . . 1 . . . . 186 . . . 5363 1 1014 . 1 1 90 90 LYS HD2 H 1 1.663 . . 2 . . . . 186 . . . 5363 1 1015 . 1 1 90 90 LYS HD3 H 1 1.408 . . 2 . . . . 186 . . . 5363 1 1016 . 1 1 90 90 LYS CE C 13 39.789 . . 1 . . . . 186 . . . 5363 1 1017 . 1 1 90 90 LYS HE2 H 1 2.807 . . 1 . . . . 186 . . . 5363 1 1018 . 1 1 90 90 LYS HE3 H 1 2.807 . . 1 . . . . 186 . . . 5363 1 1019 . 1 1 91 91 ARG N N 15 122.180 . . 1 . . . . 187 . . . 5363 1 1020 . 1 1 91 91 ARG H H 1 8.340 . . 1 . . . . 187 . . . 5363 1 1021 . 1 1 91 91 ARG CA C 13 54.043 . . 1 . . . . 187 . . . 5363 1 1022 . 1 1 91 91 ARG HA H 1 4.285 . . 1 . . . . 187 . . . 5363 1 1023 . 1 1 91 91 ARG CB C 13 28.908 . . 1 . . . . 187 . . . 5363 1 1024 . 1 1 91 91 ARG HB2 H 1 1.834 . . 2 . . . . 187 . . . 5363 1 1025 . 1 1 91 91 ARG HB3 H 1 1.751 . . 2 . . . . 187 . . . 5363 1 1026 . 1 1 91 91 ARG CG C 13 25.434 . . 1 . . . . 187 . . . 5363 1 1027 . 1 1 91 91 ARG HG2 H 1 1.627 . . 2 . . . . 187 . . . 5363 1 1028 . 1 1 91 91 ARG HG3 H 1 1.568 . . 2 . . . . 187 . . . 5363 1 1029 . 1 1 91 91 ARG CD C 13 41.318 . . 1 . . . . 187 . . . 5363 1 1030 . 1 1 91 91 ARG HD2 H 1 3.077 . . 1 . . . . 187 . . . 5363 1 1031 . 1 1 91 91 ARG HD3 H 1 3.077 . . 1 . . . . 187 . . . 5363 1 1032 . 1 1 92 92 ARG N N 15 123.310 . . 1 . . . . 188 . . . 5363 1 1033 . 1 1 92 92 ARG H H 1 8.440 . . 1 . . . . 188 . . . 5363 1 1034 . 1 1 92 92 ARG CA C 13 54.220 . . 1 . . . . 188 . . . 5363 1 1035 . 1 1 92 92 ARG HA H 1 4.300 . . 1 . . . . 188 . . . 5363 1 1036 . 1 1 92 92 ARG HB2 H 1 1.740 . . 2 . . . . 188 . . . 5363 1 1037 . 1 1 92 92 ARG HB3 H 1 1.810 . . 2 . . . . 188 . . . 5363 1 1038 . 1 1 92 92 ARG HG2 H 1 1.580 . . 1 . . . . 188 . . . 5363 1 1039 . 1 1 92 92 ARG HG3 H 1 1.580 . . 1 . . . . 188 . . . 5363 1 1040 . 1 1 93 93 LEU N N 15 123.850 . . 1 . . . . 189 . . . 5363 1 1041 . 1 1 93 93 LEU H H 1 8.380 . . 1 . . . . 189 . . . 5363 1 1042 . 1 1 93 93 LEU CA C 13 53.270 . . 1 . . . . 189 . . . 5363 1 1043 . 1 1 93 93 LEU HA H 1 4.370 . . 1 . . . . 189 . . . 5363 1 1044 . 1 1 93 93 LEU CB C 13 40.880 . . 1 . . . . 189 . . . 5363 1 1045 . 1 1 93 93 LEU HB2 H 1 1.610 . . 1 . . . . 189 . . . 5363 1 1046 . 1 1 93 93 LEU HB3 H 1 1.610 . . 1 . . . . 189 . . . 5363 1 1047 . 1 1 93 93 LEU CG C 13 25.340 . . 1 . . . . 189 . . . 5363 1 1048 . 1 1 93 93 LEU HG H 1 1.610 . . 1 . . . . 189 . . . 5363 1 1049 . 1 1 93 93 LEU CD1 C 13 23.370 . . 2 . . . . 189 . . . 5363 1 1050 . 1 1 93 93 LEU HD11 H 1 0.880 . . 4 . . . . 189 . . . 5363 1 1051 . 1 1 93 93 LEU HD12 H 1 0.880 . . 4 . . . . 189 . . . 5363 1 1052 . 1 1 93 93 LEU HD13 H 1 0.880 . . 4 . . . . 189 . . . 5363 1 1053 . 1 1 93 93 LEU CD2 C 13 21.620 . . 2 . . . . 189 . . . 5363 1 1054 . 1 1 93 93 LEU HD21 H 1 0.830 . . 4 . . . . 189 . . . 5363 1 1055 . 1 1 93 93 LEU HD22 H 1 0.830 . . 4 . . . . 189 . . . 5363 1 1056 . 1 1 93 93 LEU HD23 H 1 0.830 . . 4 . . . . 189 . . . 5363 1 1057 . 1 1 94 94 ASP N N 15 120.660 . . 1 . . . . 190 . . . 5363 1 1058 . 1 1 94 94 ASP H H 1 8.350 . . 1 . . . . 190 . . . 5363 1 1059 . 1 1 94 94 ASP CA C 13 52.660 . . 1 . . . . 190 . . . 5363 1 1060 . 1 1 94 94 ASP HA H 1 4.610 . . 1 . . . . 190 . . . 5363 1 1061 . 1 1 94 94 ASP CB C 13 39.350 . . 1 . . . . 190 . . . 5363 1 1062 . 1 1 94 94 ASP HB2 H 1 2.660 . . 1 . . . . 190 . . . 5363 1 1063 . 1 1 94 94 ASP HB3 H 1 2.660 . . 1 . . . . 190 . . . 5363 1 1064 . 1 1 95 95 SER N N 15 114.450 . . 1 . . . . 191 . . . 5363 1 1065 . 1 1 95 95 SER H H 1 8.040 . . 1 . . . . 191 . . . 5363 1 1066 . 1 1 95 95 SER CA C 13 56.570 . . 1 . . . . 191 . . . 5363 1 1067 . 1 1 95 95 SER HA H 1 4.380 . . 1 . . . . 191 . . . 5363 1 1068 . 1 1 95 95 SER CB C 13 61.734 . . 1 . . . . 191 . . . 5363 1 1069 . 1 1 95 95 SER HB2 H 1 3.830 . . 2 . . . . 191 . . . 5363 1 1070 . 1 1 95 95 SER HB3 H 1 3.910 . . 2 . . . . 191 . . . 5363 1 1071 . 1 1 96 96 GLU N N 15 121.930 . . 1 . . . . 192 . . . 5363 1 1072 . 1 1 96 96 GLU H H 1 8.330 . . 1 . . . . 192 . . . 5363 1 1073 . 1 1 96 96 GLU CA C 13 54.890 . . 1 . . . . 192 . . . 5363 1 1074 . 1 1 96 96 GLU HA H 1 4.275 . . 1 . . . . 192 . . . 5363 1 1075 . 1 1 96 96 GLU CB C 13 28.190 . . 1 . . . . 192 . . . 5363 1 1076 . 1 1 96 96 GLU HB2 H 1 1.950 . . 2 . . . . 192 . . . 5363 1 1077 . 1 1 96 96 GLU HB3 H 1 2.080 . . 2 . . . . 192 . . . 5363 1 1078 . 1 1 96 96 GLU CG C 13 34.750 . . 1 . . . . 192 . . . 5363 1 1079 . 1 1 96 96 GLU HG2 H 1 2.240 . . 1 . . . . 192 . . . 5363 1 1080 . 1 1 96 96 GLU HG3 H 1 2.240 . . 1 . . . . 192 . . . 5363 1 1081 . 1 1 97 97 ASN N N 15 119.180 . . 1 . . . . 193 . . . 5363 1 1082 . 1 1 97 97 ASN H H 1 8.270 . . 1 . . . . 193 . . . 5363 1 1083 . 1 1 97 97 ASN CA C 13 51.370 . . 1 . . . . 193 . . . 5363 1 1084 . 1 1 97 97 ASN HA H 1 4.770 . . 1 . . . . 193 . . . 5363 1 1085 . 1 1 97 97 ASN CB C 13 37.600 . . 1 . . . . 193 . . . 5363 1 1086 . 1 1 97 97 ASN HB2 H 1 2.680 . . 2 . . . . 193 . . . 5363 1 1087 . 1 1 97 97 ASN HB3 H 1 2.820 . . 2 . . . . 193 . . . 5363 1 1088 . 1 1 97 97 ASN ND2 N 15 112.850 . . 1 . . . . 193 . . . 5363 1 1089 . 1 1 97 97 ASN HD21 H 1 6.840 . . 2 . . . . 193 . . . 5363 1 1090 . 1 1 97 97 ASN HD22 H 1 7.570 . . 2 . . . . 193 . . . 5363 1 stop_ save_ save_chemical_shifts_2 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shifts_2 _Assigned_chem_shift_list.Entry_ID 5363 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $cond1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _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 $Sample_1 . 5363 2 . . 2 $Sample_2 . 5363 2 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 2 2 1 1 DG H4' H 1 4.210 . . 1 . . . . . . . . 5363 2 2 . 2 2 1 1 DG H1' H 1 5.990 . . 1 . . . . . . . . 5363 2 3 . 2 2 1 1 DG H8 H 1 7.940 . . 1 . . . . . . . . 5363 2 4 . 2 2 1 1 DG H3' H 1 4.810 . . 1 . . . . . . . . 5363 2 5 . 2 2 1 1 DG H2' H 1 2.610 . . 2 . . . . . . . . 5363 2 6 . 2 2 1 1 DG H2'' H 1 2.760 . . 2 . . . . . . . . 5363 2 7 . 2 2 2 2 DC H4' H 1 4.230 . . 1 . . . . . . . . 5363 2 8 . 2 2 2 2 DC H1' H 1 6.060 . . 1 . . . . . . . . 5363 2 9 . 2 2 2 2 DC H6 H 1 7.510 . . 2 . . . . . . . . 5363 2 10 . 2 2 2 2 DC H5 H 1 5.380 . . 2 . . . . . . . . 5363 2 11 . 2 2 2 2 DC H3' H 1 4.790 . . 1 . . . . . . . . 5363 2 12 . 2 2 2 2 DC H2' H 1 2.120 . . 2 . . . . . . . . 5363 2 13 . 2 2 2 2 DC H2'' H 1 2.520 . . 2 . . . . . . . . 5363 2 14 . 2 2 3 3 DT H1' H 1 6.010 . . 1 . . . . . . . . 5363 2 15 . 2 2 3 3 DT H6 H 1 7.310 . . 2 . . . . . . . . 5363 2 16 . 2 2 3 3 DT H71 H 1 1.540 . . 2 . . . . . . . . 5363 2 17 . 2 2 3 3 DT H72 H 1 1.540 . . 2 . . . . . . . . 5363 2 18 . 2 2 3 3 DT H73 H 1 1.540 . . 2 . . . . . . . . 5363 2 19 . 2 2 3 3 DT H3 H 1 13.580 . . 2 . . . . . . . . 5363 2 20 . 2 2 3 3 DT H3' H 1 4.820 . . 1 . . . . . . . . 5363 2 21 . 2 2 3 3 DT H2' H 1 1.980 . . 2 . . . . . . . . 5363 2 22 . 2 2 3 3 DT H2'' H 1 2.320 . . 2 . . . . . . . . 5363 2 23 . 2 2 4 4 DC H6 H 1 7.540 . . 2 . . . . . . . . 5363 2 24 . 2 2 4 4 DC H5 H 1 5.800 . . 2 . . . . . . . . 5363 2 25 . 2 2 4 4 DC H41 H 1 6.940 . . 4 . . . . . . . . 5363 2 26 . 2 2 4 4 DC H42 H 1 8.670 . . 4 . . . . . . . . 5363 2 27 . 2 2 4 4 DC H3' H 1 4.850 . . 1 . . . . . . . . 5363 2 28 . 2 2 4 4 DC H2' H 1 2.220 . . 2 . . . . . . . . 5363 2 29 . 2 2 4 4 DC H2'' H 1 2.250 . . 2 . . . . . . . . 5363 2 30 . 2 2 5 5 DA H1' H 1 5.750 . . 1 . . . . . . . . 5363 2 31 . 2 2 5 5 DA H8 H 1 8.690 . . 2 . . . . . . . . 5363 2 32 . 2 2 5 5 DA H2 H 1 6.950 . . 2 . . . . . . . . 5363 2 33 . 2 2 5 5 DA H3' H 1 5.270 . . 1 . . . . . . . . 5363 2 34 . 2 2 5 5 DA H2' H 1 3.160 . . 2 . . . . . . . . 5363 2 35 . 2 2 5 5 DA H2'' H 1 3.160 . . 2 . . . . . . . . 5363 2 36 . 2 2 6 6 DA H4' H 1 4.260 . . 1 . . . . . . . . 5363 2 37 . 2 2 6 6 DA H1' H 1 6.270 . . 1 . . . . . . . . 5363 2 38 . 2 2 6 6 DA H8 H 1 8.140 . . 2 . . . . . . . . 5363 2 39 . 2 2 6 6 DA H2 H 1 7.390 . . 2 . . . . . . . . 5363 2 40 . 2 2 6 6 DA H3' H 1 4.950 . . 1 . . . . . . . . 5363 2 41 . 2 2 6 6 DA H2' H 1 2.650 . . 2 . . . . . . . . 5363 2 42 . 2 2 6 6 DA H2'' H 1 2.650 . . 2 . . . . . . . . 5363 2 43 . 2 2 7 7 DG H5' H 1 3.906 . . 2 . . . . . . . . 5363 2 44 . 2 2 7 7 DG H5'' H 1 4.002 . . 2 . . . . . . . . 5363 2 45 . 2 2 7 7 DG H4' H 1 4.260 . . 1 . . . . . . . . 5363 2 46 . 2 2 7 7 DG H1' H 1 5.850 . . 1 . . . . . . . . 5363 2 47 . 2 2 7 7 DG H8 H 1 7.910 . . 2 . . . . . . . . 5363 2 48 . 2 2 7 7 DG H1 H 1 12.730 . . 2 . . . . . . . . 5363 2 49 . 2 2 7 7 DG H3' H 1 4.870 . . 1 . . . . . . . . 5363 2 50 . 2 2 7 7 DG H2' H 1 2.370 . . 2 . . . . . . . . 5363 2 51 . 2 2 7 7 DG H2'' H 1 2.670 . . 2 . . . . . . . . 5363 2 52 . 2 2 8 8 DG H1' H 1 5.950 . . 1 . . . . . . . . 5363 2 53 . 2 2 8 8 DG H8 H 1 7.480 . . 2 . . . . . . . . 5363 2 54 . 2 2 8 8 DG H1 H 1 12.650 . . 2 . . . . . . . . 5363 2 55 . 2 2 8 8 DG H3' H 1 4.880 . . 1 . . . . . . . . 5363 2 56 . 2 2 8 8 DG H2' H 1 2.440 . . 2 . . . . . . . . 5363 2 57 . 2 2 8 8 DG H2'' H 1 2.790 . . 2 . . . . . . . . 5363 2 58 . 2 2 9 9 DT H4' H 1 4.130 . . 1 . . . . . . . . 5363 2 59 . 2 2 9 9 DT H1' H 1 6.040 . . 1 . . . . . . . . 5363 2 60 . 2 2 9 9 DT H6 H 1 7.100 . . 2 . . . . . . . . 5363 2 61 . 2 2 9 9 DT H71 H 1 1.020 . . 2 . . . . . . . . 5363 2 62 . 2 2 9 9 DT H72 H 1 1.020 . . 2 . . . . . . . . 5363 2 63 . 2 2 9 9 DT H73 H 1 1.020 . . 2 . . . . . . . . 5363 2 64 . 2 2 9 9 DT H3 H 1 13.850 . . 2 . . . . . . . . 5363 2 65 . 2 2 9 9 DT H3' H 1 4.840 . . 1 . . . . . . . . 5363 2 66 . 2 2 9 9 DT H2' H 1 1.900 . . 2 . . . . . . . . 5363 2 67 . 2 2 9 9 DT H2'' H 1 2.280 . . 2 . . . . . . . . 5363 2 68 . 2 2 10 10 DC H6 H 1 7.660 . . 2 . . . . . . . . 5363 2 69 . 2 2 10 10 DC H5 H 1 5.750 . . 2 . . . . . . . . 5363 2 70 . 2 2 10 10 DC H41 H 1 6.860 . . 4 . . . . . . . . 5363 2 71 . 2 2 10 10 DC H42 H 1 8.410 . . 4 . . . . . . . . 5363 2 72 . 2 2 10 10 DC H3' H 1 4.820 . . 1 . . . . . . . . 5363 2 73 . 2 2 10 10 DC H2' H 1 2.300 . . 2 . . . . . . . . 5363 2 74 . 2 2 10 10 DC H2'' H 1 2.340 . . 2 . . . . . . . . 5363 2 75 . 2 2 11 11 DA H1' H 1 6.330 . . 1 . . . . . . . . 5363 2 76 . 2 2 11 11 DA H8 H 1 8.340 . . 2 . . . . . . . . 5363 2 77 . 2 2 11 11 DA H2 H 1 7.860 . . 2 . . . . . . . . 5363 2 78 . 2 2 11 11 DA H3' H 1 5.050 . . 1 . . . . . . . . 5363 2 79 . 2 2 11 11 DA H2' H 1 2.840 . . 2 . . . . . . . . 5363 2 80 . 2 2 11 11 DA H2'' H 1 2.950 . . 2 . . . . . . . . 5363 2 81 . 2 2 12 12 DC H1' H 1 5.660 . . 1 . . . . . . . . 5363 2 82 . 2 2 12 12 DC H6 H 1 7.120 . . 2 . . . . . . . . 5363 2 83 . 2 2 12 12 DC H5 H 1 5.310 . . 2 . . . . . . . . 5363 2 84 . 2 2 12 12 DC H41 H 1 6.660 . . 4 . . . . . . . . 5363 2 85 . 2 2 12 12 DC H42 H 1 8.320 . . 4 . . . . . . . . 5363 2 86 . 2 2 12 12 DC H3' H 1 4.750 . . 1 . . . . . . . . 5363 2 87 . 2 2 12 12 DC H2' H 1 1.670 . . 2 . . . . . . . . 5363 2 88 . 2 2 12 12 DC H2'' H 1 2.200 . . 2 . . . . . . . . 5363 2 89 . 2 2 13 13 DG H1' H 1 6.090 . . 1 . . . . . . . . 5363 2 90 . 2 2 13 13 DG H8 H 1 7.860 . . 1 . . . . . . . . 5363 2 91 . 2 2 13 13 DG H2' H 1 2.580 . . 2 . . . . . . . . 5363 2 92 . 2 2 13 13 DG H2'' H 1 2.320 . . 2 . . . . . . . . 5363 2 stop_ save_ save_chemical_shifts_3 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shifts_3 _Assigned_chem_shift_list.Entry_ID 5363 _Assigned_chem_shift_list.ID 3 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $cond1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _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 $Sample_1 . 5363 3 . . 2 $Sample_2 . 5363 3 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 3 3 1 1 DC H4' H 1 4.040 . . 1 . . . . 14 . . . 5363 3 2 . 3 3 1 1 DC H1' H 1 5.690 . . 1 . . . . 14 . . . 5363 3 3 . 3 3 1 1 DC H6 H 1 7.670 . . 1 . . . . 14 . . . 5363 3 4 . 3 3 1 1 DC H5 H 1 5.920 . . 1 . . . . 14 . . . 5363 3 5 . 3 3 1 1 DC H3' H 1 4.690 . . 1 . . . . 14 . . . 5363 3 6 . 3 3 1 1 DC H2' H 1 2.010 . . 2 . . . . 14 . . . 5363 3 7 . 3 3 1 1 DC H2'' H 1 2.430 . . 2 . . . . 14 . . . 5363 3 8 . 3 3 2 2 DG H1' H 1 6.130 . . 1 . . . . 15 . . . 5363 3 9 . 3 3 2 2 DG H8 H 1 8.010 . . 2 . . . . 15 . . . 5363 3 10 . 3 3 2 2 DG H1 H 1 12.890 . . 2 . . . . 15 . . . 5363 3 11 . 3 3 2 2 DG H21 H 1 6.840 . . 9 . . . . 15 . . . 5363 3 12 . 3 3 2 2 DG H3' H 1 5.050 . . 1 . . . . 15 . . . 5363 3 13 . 3 3 2 2 DG H2' H 1 2.760 . . 2 . . . . 15 . . . 5363 3 14 . 3 3 2 2 DG H2'' H 1 2.790 . . 2 . . . . 15 . . . 5363 3 15 . 3 3 3 3 DT H4' H 1 4.030 . . 1 . . . . 16 . . . 5363 3 16 . 3 3 3 3 DT H1' H 1 5.880 . . 1 . . . . 16 . . . 5363 3 17 . 3 3 3 3 DT H6 H 1 6.560 . . 2 . . . . 16 . . . 5363 3 18 . 3 3 3 3 DT H71 H 1 1.130 . . 2 . . . . 16 . . . 5363 3 19 . 3 3 3 3 DT H72 H 1 1.130 . . 2 . . . . 16 . . . 5363 3 20 . 3 3 3 3 DT H73 H 1 1.130 . . 2 . . . . 16 . . . 5363 3 21 . 3 3 3 3 DT H3 H 1 14.240 . . 2 . . . . 16 . . . 5363 3 22 . 3 3 3 3 DT H3' H 1 4.760 . . 1 . . . . 16 . . . 5363 3 23 . 3 3 3 3 DT H2' H 1 1.490 . . 2 . . . . 16 . . . 5363 3 24 . 3 3 3 3 DT H2'' H 1 2.330 . . 2 . . . . 16 . . . 5363 3 25 . 3 3 4 4 DG H4' H 1 4.230 . . 1 . . . . 17 . . . 5363 3 26 . 3 3 4 4 DG H8 H 1 8.250 . . 2 . . . . 17 . . . 5363 3 27 . 3 3 4 4 DG H1 H 1 12.990 . . 2 . . . . 17 . . . 5363 3 28 . 3 3 4 4 DG H3' H 1 4.840 . . 1 . . . . 17 . . . 5363 3 29 . 3 3 4 4 DG H2' H 1 2.430 . . 2 . . . . 17 . . . 5363 3 30 . 3 3 5 5 DA H1' H 1 6.440 . . 1 . . . . 18 . . . 5363 3 31 . 3 3 5 5 DA H8 H 1 8.120 . . 2 . . . . 18 . . . 5363 3 32 . 3 3 5 5 DA H2 H 1 7.960 . . 2 . . . . 18 . . . 5363 3 33 . 3 3 5 5 DA H3' H 1 5.090 . . 1 . . . . 18 . . . 5363 3 34 . 3 3 5 5 DA H2' H 1 2.840 . . 2 . . . . 18 . . . 5363 3 35 . 3 3 5 5 DA H2'' H 1 2.950 . . 2 . . . . 18 . . . 5363 3 36 . 3 3 6 6 DC H4' H 1 4.200 . . 1 . . . . 19 . . . 5363 3 37 . 3 3 6 6 DC H1' H 1 5.790 . . 1 . . . . 19 . . . 5363 3 38 . 3 3 6 6 DC H6 H 1 7.250 . . 2 . . . . 19 . . . 5363 3 39 . 3 3 6 6 DC H5 H 1 5.050 . . 2 . . . . 19 . . . 5363 3 40 . 3 3 6 6 DC H41 H 1 7.400 . . 4 . . . . 19 . . . 5363 3 41 . 3 3 6 6 DC H42 H 1 8.130 . . 4 . . . . 19 . . . 5363 3 42 . 3 3 6 6 DC H3' H 1 4.770 . . 1 . . . . 19 . . . 5363 3 43 . 3 3 6 6 DC H2' H 1 2.110 . . 2 . . . . 19 . . . 5363 3 44 . 3 3 6 6 DC H2'' H 1 2.400 . . 2 . . . . 19 . . . 5363 3 45 . 3 3 7 7 DC H1' H 1 5.770 . . 1 . . . . 20 . . . 5363 3 46 . 3 3 7 7 DC H6 H 1 7.400 . . 2 . . . . 20 . . . 5363 3 47 . 3 3 7 7 DC H5 H 1 5.330 . . 2 . . . . 20 . . . 5363 3 48 . 3 3 7 7 DC H41 H 1 6.800 . . 4 . . . . 20 . . . 5363 3 49 . 3 3 7 7 DC H42 H 1 7.910 . . 4 . . . . 20 . . . 5363 3 50 . 3 3 7 7 DC H3' H 1 4.830 . . 1 . . . . 20 . . . 5363 3 51 . 3 3 7 7 DC H2' H 1 2.050 . . 2 . . . . 20 . . . 5363 3 52 . 3 3 7 7 DC H2'' H 1 2.460 . . 2 . . . . 20 . . . 5363 3 53 . 3 3 8 8 DT H1' H 1 6.060 . . 1 . . . . 21 . . . 5363 3 54 . 3 3 8 8 DT H6 H 1 7.490 . . 2 . . . . 21 . . . 5363 3 55 . 3 3 8 8 DT H71 H 1 1.500 . . 2 . . . . 21 . . . 5363 3 56 . 3 3 8 8 DT H72 H 1 1.500 . . 2 . . . . 21 . . . 5363 3 57 . 3 3 8 8 DT H73 H 1 1.500 . . 2 . . . . 21 . . . 5363 3 58 . 3 3 8 8 DT H3 H 1 13.690 . . 2 . . . . 21 . . . 5363 3 59 . 3 3 8 8 DT H3' H 1 4.860 . . 1 . . . . 21 . . . 5363 3 60 . 3 3 8 8 DT H2' H 1 2.230 . . 2 . . . . 21 . . . 5363 3 61 . 3 3 8 8 DT H2'' H 1 2.540 . . 2 . . . . 21 . . . 5363 3 62 . 3 3 9 9 DT H4' H 1 3.720 . . 1 . . . . 22 . . . 5363 3 63 . 3 3 9 9 DT H1' H 1 5.560 . . 1 . . . . 22 . . . 5363 3 64 . 3 3 9 9 DT H6 H 1 7.090 . . 2 . . . . 22 . . . 5363 3 65 . 3 3 9 9 DT H71 H 1 1.660 . . 2 . . . . 22 . . . 5363 3 66 . 3 3 9 9 DT H72 H 1 1.660 . . 2 . . . . 22 . . . 5363 3 67 . 3 3 9 9 DT H73 H 1 1.660 . . 2 . . . . 22 . . . 5363 3 68 . 3 3 9 9 DT H3 H 1 13.470 . . 2 . . . . 22 . . . 5363 3 69 . 3 3 9 9 DT H3' H 1 4.760 . . 1 . . . . 22 . . . 5363 3 70 . 3 3 9 9 DT H2' H 1 1.650 . . 2 . . . . 22 . . . 5363 3 71 . 3 3 9 9 DT H2'' H 1 1.870 . . 2 . . . . 22 . . . 5363 3 72 . 3 3 10 10 DG H8 H 1 7.940 . . 2 . . . . 23 . . . 5363 3 73 . 3 3 10 10 DG H1 H 1 12.540 . . 2 . . . . 23 . . . 5363 3 74 . 3 3 10 10 DG H3' H 1 4.870 . . 1 . . . . 23 . . . 5363 3 75 . 3 3 10 10 DG H2' H 1 2.630 . . 2 . . . . 23 . . . 5363 3 76 . 3 3 11 11 DA H1' H 1 6.050 . . 1 . . . . 24 . . . 5363 3 77 . 3 3 11 11 DA H8 H 1 8.210 . . 2 . . . . 24 . . . 5363 3 78 . 3 3 11 11 DA H2 H 1 7.700 . . 2 . . . . 24 . . . 5363 3 79 . 3 3 11 11 DA H3' H 1 5.070 . . 1 . . . . 24 . . . 5363 3 80 . 3 3 11 11 DA H2' H 1 2.790 . . 2 . . . . 24 . . . 5363 3 81 . 3 3 11 11 DA H2'' H 1 2.920 . . 2 . . . . 24 . . . 5363 3 82 . 3 3 12 12 DG H4' H 1 4.200 . . 1 . . . . 25 . . . 5363 3 83 . 3 3 12 12 DG H1' H 1 5.740 . . 1 . . . . 25 . . . 5363 3 84 . 3 3 12 12 DG H8 H 1 7.690 . . 2 . . . . 25 . . . 5363 3 85 . 3 3 12 12 DG H3' H 1 4.910 . . 1 . . . . 25 . . . 5363 3 86 . 3 3 12 12 DG H2' H 1 2.470 . . 2 . . . . 25 . . . 5363 3 87 . 3 3 12 12 DG H2'' H 1 2.600 . . 2 . . . . 25 . . . 5363 3 88 . 3 3 13 13 DC H4' H 1 4.000 . . 1 . . . . 26 . . . 5363 3 89 . 3 3 13 13 DC H1' H 1 6.100 . . 1 . . . . 26 . . . 5363 3 90 . 3 3 13 13 DC H6 H 1 7.370 . . 1 . . . . 26 . . . 5363 3 91 . 3 3 13 13 DC H5 H 1 5.420 . . 1 . . . . 26 . . . 5363 3 92 . 3 3 13 13 DC H3' H 1 4.420 . . 1 . . . . 26 . . . 5363 3 93 . 3 3 13 13 DC H2' H 1 2.070 . . 2 . . . . 26 . . . 5363 3 94 . 3 3 13 13 DC H2'' H 1 2.160 . . 2 . . . . 26 . . . 5363 3 stop_ save_