data_7413 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 7413 _Entry.Title ; Mapping intramolecular interactions between domains in HMGB1 using a tail-truncation approach ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2007-10-02 _Entry.Accession_date 2007-10-02 _Entry.Last_release_date 2008-02-11 _Entry.Original_release_date 2008-02-11 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.0.8.109 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _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 Matthew Watson . . . 7413 2 Katherine Stott . . . 7413 3 Jean Thomas . O. . 7413 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 7413 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '15N chemical shifts' 175 7413 '1H chemical shifts' 181 7413 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 . . 2008-02-11 2007-10-02 original author . 7413 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 15502 HMGB1 7413 BMRB 7408 'HMGB1, ABprime' 7413 BMRB 7409 'HMGB1, delta5' 7413 BMRB 7410 'HMGB1, delta10' 7413 BMRB 7411 'HMGB1, delta15' 7413 BMRB 7412 'HMGB1, delta20' 7413 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 7413 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 17988686 _Citation.Full_citation . _Citation.Title 'Mapping intramolecular interactions between domains in HMGB1 using a tail-truncation approach' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Mol. Biol.' _Citation.Journal_name_full . _Citation.Journal_volume 374 _Citation.Journal_issue 5 _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 1286 _Citation.Page_last 1297 _Citation.Year 2007 _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 Matthew Watson . . . 7413 1 2 Katherine Stott . . . 7413 1 3 Jean Thomas . O. . 7413 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 7413 _Assembly.ID 1 _Assembly.Name 'HMGB1, delta25' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 'HMGB1, delta25' 1 $HMGB1-delta25 A . yes native no no . . . 7413 1 stop_ loop_ _Assembly_db_link.Author_supplied _Assembly_db_link.Database_code _Assembly_db_link.Accession_code _Assembly_db_link.Entry_mol_code _Assembly_db_link.Entry_mol_name _Assembly_db_link.Entry_experimental_method _Assembly_db_link.Entry_structure_resolution _Assembly_db_link.Entry_relation_type _Assembly_db_link.Entry_details _Assembly_db_link.Entry_ID _Assembly_db_link.Assembly_ID yes PDB 1AAB . . 'solution NMR' . 'subdomain A' . 7413 1 yes PDB 1HME . . 'solution NMR' . 'subdomain B' . 7413 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_HMGB1-delta25 _Entity.Sf_category entity _Entity.Sf_framecode HMGB1-delta25 _Entity.Entry_ID 7413 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name HMGB1-delta25 _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 ; GKGDPKKPRGKMSSYAFFVQ TCREEHKKKHPDASVNFSEF SKKCSERWKTMSAKEKGKFE DMAKADKARYEREMKTYIPP KGETKKKFKDPNAPKRPPSA FFLFCSEYRPKIKGEHPGLS IGDVAKKLGEMWNNTAADDK QPYEKKAAKLKEKYEKDIAA YRAKGKPDAAKKGVVKAEKS KKKKEEEDD ; _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 no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 189 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID . _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 11147 . "HMG box domain" . . . . . 87.30 173 100.00 100.00 2.98e-114 . . . . 7413 1 2 no BMRB 15148 . HMGB1_ABbtail . . . . . 98.94 187 100.00 100.00 6.40e-128 . . . . 7413 1 3 no BMRB 15149 . HMGB1_Full_Length . . . . . 100.00 214 100.00 100.00 4.49e-130 . . . . 7413 1 4 no BMRB 15502 . HMGB1 . . . . . 100.00 214 100.00 100.00 4.49e-130 . . . . 7413 1 5 no BMRB 7408 . HMGB1_ABprime . . . . . 97.35 184 100.00 100.00 6.48e-126 . . . . 7413 1 6 no BMRB 7409 . HMGB1-delta5 . . . . . 100.00 209 100.00 100.00 6.03e-130 . . . . 7413 1 7 no BMRB 7410 . HMGB1-delta10 . . . . . 100.00 204 100.00 100.00 8.19e-130 . . . . 7413 1 8 no BMRB 7411 . HMGB1-delta15 . . . . . 100.00 199 100.00 100.00 1.32e-129 . . . . 7413 1 9 no BMRB 7412 . HMGB1-delta20 . . . . . 100.00 194 100.00 100.00 9.97e-130 . . . . 7413 1 10 no PDB 2YRQ . "Solution Structure Of The Tandem Hmg Box Domain From Human High Mobility Group Protein B1" . . . . . 87.30 173 100.00 100.00 2.98e-114 . . . . 7413 1 11 no DBJ BAA09924 . "HMG-1 [Homo sapiens]" . . . . . 99.47 215 98.40 98.94 2.44e-126 . . . . 7413 1 12 no DBJ BAC29902 . "unnamed protein product [Mus musculus]" . . . . . 100.00 215 100.00 100.00 5.02e-130 . . . . 7413 1 13 no DBJ BAC34367 . "unnamed protein product [Mus musculus]" . . . . . 93.65 178 100.00 100.00 3.23e-122 . . . . 7413 1 14 no DBJ BAC34773 . "unnamed protein product [Mus musculus]" . . . . . 100.00 215 99.47 99.47 1.00e-128 . . . . 7413 1 15 no DBJ BAC38678 . "unnamed protein product [Mus musculus]" . . . . . 95.24 181 100.00 100.00 4.83e-124 . . . . 7413 1 16 no EMBL CAA31110 . "unnamed protein product [Homo sapiens]" . . . . . 100.00 215 99.47 100.00 2.85e-129 . . . . 7413 1 17 no EMBL CAA31284 . "unnamed protein product [Bos taurus]" . . . . . 100.00 215 99.47 100.00 2.92e-129 . . . . 7413 1 18 no EMBL CAA56631 . "high mobility group protein [Mus musculus]" . . . . . 100.00 215 99.47 100.00 2.92e-129 . . . . 7413 1 19 no EMBL CAA68441 . "high mobility group protein [Cricetulus griseus]" . . . . . 82.01 180 100.00 100.00 4.63e-103 . . . . 7413 1 20 no EMBL CAA68526 . "unnamed protein product [Rattus norvegicus]" . . . . . 100.00 215 100.00 100.00 5.02e-130 . . . . 7413 1 21 no GB AAA20508 . "HMG-1 [Mus musculus]" . . . . . 100.00 215 100.00 100.00 5.02e-130 . . . . 7413 1 22 no GB AAA31050 . "non-histone protein HMG1 [Sus scrofa]" . . . . . 100.00 215 98.94 99.47 2.20e-128 . . . . 7413 1 23 no GB AAA40729 . "Amphoterin [Rattus norvegicus]" . . . . . 100.00 215 100.00 100.00 5.02e-130 . . . . 7413 1 24 no GB AAA57042 . "high mobility group 1 protein [Mus musculus]" . . . . . 100.00 215 99.47 99.47 5.68e-129 . . . . 7413 1 25 no GB AAA64970 . "HMG-1 [Homo sapiens]" . . . . . 100.00 216 98.41 98.94 3.11e-127 . . . . 7413 1 26 no PIR S29857 . "nonhistone chromosomal protein HMG-1 - human" . . . . . 100.00 216 98.41 98.94 3.11e-127 . . . . 7413 1 27 no REF NP_001002937 . "high mobility group protein B1 [Canis lupus familiaris]" . . . . . 100.00 215 99.47 100.00 2.85e-129 . . . . 7413 1 28 no REF NP_001004034 . "high mobility group protein B1 [Sus scrofa]" . . . . . 100.00 215 98.94 99.47 2.20e-128 . . . . 7413 1 29 no REF NP_001075304 . "high mobility group protein B1 [Equus caballus]" . . . . . 100.00 215 99.47 100.00 2.85e-129 . . . . 7413 1 30 no REF NP_001102843 . "high mobility group box 1 like [Rattus norvegicus]" . . . . . 100.00 214 98.94 99.47 2.15e-128 . . . . 7413 1 31 no REF NP_001162380 . "high mobility group protein B1 [Papio anubis]" . . . . . 100.00 215 99.47 100.00 2.85e-129 . . . . 7413 1 32 no SP A9RA84 . "RecName: Full=High mobility group protein B1; AltName: Full=High mobility group protein 1; Short=HMG-1 [Papio anubis]" . . . . . 100.00 215 99.47 100.00 2.85e-129 . . . . 7413 1 33 no SP B0CM99 . "RecName: Full=High mobility group protein B1; AltName: Full=High mobility group protein 1; Short=HMG-1 [Callithrix jacchus]" . . . . . 100.00 215 99.47 100.00 2.85e-129 . . . . 7413 1 34 no SP B1MTB0 . "RecName: Full=High mobility group protein B1; AltName: Full=High mobility group protein 1; Short=HMG-1 [Callicebus moloch]" . . . . . 100.00 215 99.47 100.00 2.85e-129 . . . . 7413 1 35 no SP P07156 . "RecName: Full=High mobility group protein B1; AltName: Full=High mobility group protein 1; Short=HMG-1, partial [Cricetulus gri" . . . . . 82.01 180 100.00 100.00 4.63e-103 . . . . 7413 1 36 no SP P09429 . "RecName: Full=High mobility group protein B1; AltName: Full=High mobility group protein 1; Short=HMG-1 [Homo sapiens]" . . . . . 100.00 215 99.47 100.00 2.85e-129 . . . . 7413 1 37 no TPG DAA21468 . "TPA: high-mobility group box 1-like [Bos taurus]" . . . . . 100.00 215 97.88 98.41 1.07e-127 . . . . 7413 1 38 no TPG DAA23902 . "TPA: high mobility group protein B1 [Bos taurus]" . . . . . 100.00 215 99.47 100.00 2.92e-129 . . . . 7413 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 . GLY . 7413 1 2 . LYS . 7413 1 3 . GLY . 7413 1 4 . ASP . 7413 1 5 . PRO . 7413 1 6 . LYS . 7413 1 7 . LYS . 7413 1 8 . PRO . 7413 1 9 . ARG . 7413 1 10 . GLY . 7413 1 11 . LYS . 7413 1 12 . MET . 7413 1 13 . SER . 7413 1 14 . SER . 7413 1 15 . TYR . 7413 1 16 . ALA . 7413 1 17 . PHE . 7413 1 18 . PHE . 7413 1 19 . VAL . 7413 1 20 . GLN . 7413 1 21 . THR . 7413 1 22 . CYS . 7413 1 23 . ARG . 7413 1 24 . GLU . 7413 1 25 . GLU . 7413 1 26 . HIS . 7413 1 27 . LYS . 7413 1 28 . LYS . 7413 1 29 . LYS . 7413 1 30 . HIS . 7413 1 31 . PRO . 7413 1 32 . ASP . 7413 1 33 . ALA . 7413 1 34 . SER . 7413 1 35 . VAL . 7413 1 36 . ASN . 7413 1 37 . PHE . 7413 1 38 . SER . 7413 1 39 . GLU . 7413 1 40 . PHE . 7413 1 41 . SER . 7413 1 42 . LYS . 7413 1 43 . LYS . 7413 1 44 . CYS . 7413 1 45 . SER . 7413 1 46 . GLU . 7413 1 47 . ARG . 7413 1 48 . TRP . 7413 1 49 . LYS . 7413 1 50 . THR . 7413 1 51 . MET . 7413 1 52 . SER . 7413 1 53 . ALA . 7413 1 54 . LYS . 7413 1 55 . GLU . 7413 1 56 . LYS . 7413 1 57 . GLY . 7413 1 58 . LYS . 7413 1 59 . PHE . 7413 1 60 . GLU . 7413 1 61 . ASP . 7413 1 62 . MET . 7413 1 63 . ALA . 7413 1 64 . LYS . 7413 1 65 . ALA . 7413 1 66 . ASP . 7413 1 67 . LYS . 7413 1 68 . ALA . 7413 1 69 . ARG . 7413 1 70 . TYR . 7413 1 71 . GLU . 7413 1 72 . ARG . 7413 1 73 . GLU . 7413 1 74 . MET . 7413 1 75 . LYS . 7413 1 76 . THR . 7413 1 77 . TYR . 7413 1 78 . ILE . 7413 1 79 . PRO . 7413 1 80 . PRO . 7413 1 81 . LYS . 7413 1 82 . GLY . 7413 1 83 . GLU . 7413 1 84 . THR . 7413 1 85 . LYS . 7413 1 86 . LYS . 7413 1 87 . LYS . 7413 1 88 . PHE . 7413 1 89 . LYS . 7413 1 90 . ASP . 7413 1 91 . PRO . 7413 1 92 . ASN . 7413 1 93 . ALA . 7413 1 94 . PRO . 7413 1 95 . LYS . 7413 1 96 . ARG . 7413 1 97 . PRO . 7413 1 98 . PRO . 7413 1 99 . SER . 7413 1 100 . ALA . 7413 1 101 . PHE . 7413 1 102 . PHE . 7413 1 103 . LEU . 7413 1 104 . PHE . 7413 1 105 . CYS . 7413 1 106 . SER . 7413 1 107 . GLU . 7413 1 108 . TYR . 7413 1 109 . ARG . 7413 1 110 . PRO . 7413 1 111 . LYS . 7413 1 112 . ILE . 7413 1 113 . LYS . 7413 1 114 . GLY . 7413 1 115 . GLU . 7413 1 116 . HIS . 7413 1 117 . PRO . 7413 1 118 . GLY . 7413 1 119 . LEU . 7413 1 120 . SER . 7413 1 121 . ILE . 7413 1 122 . GLY . 7413 1 123 . ASP . 7413 1 124 . VAL . 7413 1 125 . ALA . 7413 1 126 . LYS . 7413 1 127 . LYS . 7413 1 128 . LEU . 7413 1 129 . GLY . 7413 1 130 . GLU . 7413 1 131 . MET . 7413 1 132 . TRP . 7413 1 133 . ASN . 7413 1 134 . ASN . 7413 1 135 . THR . 7413 1 136 . ALA . 7413 1 137 . ALA . 7413 1 138 . ASP . 7413 1 139 . ASP . 7413 1 140 . LYS . 7413 1 141 . GLN . 7413 1 142 . PRO . 7413 1 143 . TYR . 7413 1 144 . GLU . 7413 1 145 . LYS . 7413 1 146 . LYS . 7413 1 147 . ALA . 7413 1 148 . ALA . 7413 1 149 . LYS . 7413 1 150 . LEU . 7413 1 151 . LYS . 7413 1 152 . GLU . 7413 1 153 . LYS . 7413 1 154 . TYR . 7413 1 155 . GLU . 7413 1 156 . LYS . 7413 1 157 . ASP . 7413 1 158 . ILE . 7413 1 159 . ALA . 7413 1 160 . ALA . 7413 1 161 . TYR . 7413 1 162 . ARG . 7413 1 163 . ALA . 7413 1 164 . LYS . 7413 1 165 . GLY . 7413 1 166 . LYS . 7413 1 167 . PRO . 7413 1 168 . ASP . 7413 1 169 . ALA . 7413 1 170 . ALA . 7413 1 171 . LYS . 7413 1 172 . LYS . 7413 1 173 . GLY . 7413 1 174 . VAL . 7413 1 175 . VAL . 7413 1 176 . LYS . 7413 1 177 . ALA . 7413 1 178 . GLU . 7413 1 179 . LYS . 7413 1 180 . SER . 7413 1 181 . LYS . 7413 1 182 . LYS . 7413 1 183 . LYS . 7413 1 184 . LYS . 7413 1 185 . GLU . 7413 1 186 . GLU . 7413 1 187 . GLU . 7413 1 188 . ASP . 7413 1 189 . ASP . 7413 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . GLY 1 1 7413 1 . LYS 2 2 7413 1 . GLY 3 3 7413 1 . ASP 4 4 7413 1 . PRO 5 5 7413 1 . LYS 6 6 7413 1 . LYS 7 7 7413 1 . PRO 8 8 7413 1 . ARG 9 9 7413 1 . GLY 10 10 7413 1 . LYS 11 11 7413 1 . MET 12 12 7413 1 . SER 13 13 7413 1 . SER 14 14 7413 1 . TYR 15 15 7413 1 . ALA 16 16 7413 1 . PHE 17 17 7413 1 . PHE 18 18 7413 1 . VAL 19 19 7413 1 . GLN 20 20 7413 1 . THR 21 21 7413 1 . CYS 22 22 7413 1 . ARG 23 23 7413 1 . GLU 24 24 7413 1 . GLU 25 25 7413 1 . HIS 26 26 7413 1 . LYS 27 27 7413 1 . LYS 28 28 7413 1 . LYS 29 29 7413 1 . HIS 30 30 7413 1 . PRO 31 31 7413 1 . ASP 32 32 7413 1 . ALA 33 33 7413 1 . SER 34 34 7413 1 . VAL 35 35 7413 1 . ASN 36 36 7413 1 . PHE 37 37 7413 1 . SER 38 38 7413 1 . GLU 39 39 7413 1 . PHE 40 40 7413 1 . SER 41 41 7413 1 . LYS 42 42 7413 1 . LYS 43 43 7413 1 . CYS 44 44 7413 1 . SER 45 45 7413 1 . GLU 46 46 7413 1 . ARG 47 47 7413 1 . TRP 48 48 7413 1 . LYS 49 49 7413 1 . THR 50 50 7413 1 . MET 51 51 7413 1 . SER 52 52 7413 1 . ALA 53 53 7413 1 . LYS 54 54 7413 1 . GLU 55 55 7413 1 . LYS 56 56 7413 1 . GLY 57 57 7413 1 . LYS 58 58 7413 1 . PHE 59 59 7413 1 . GLU 60 60 7413 1 . ASP 61 61 7413 1 . MET 62 62 7413 1 . ALA 63 63 7413 1 . LYS 64 64 7413 1 . ALA 65 65 7413 1 . ASP 66 66 7413 1 . LYS 67 67 7413 1 . ALA 68 68 7413 1 . ARG 69 69 7413 1 . TYR 70 70 7413 1 . GLU 71 71 7413 1 . ARG 72 72 7413 1 . GLU 73 73 7413 1 . MET 74 74 7413 1 . LYS 75 75 7413 1 . THR 76 76 7413 1 . TYR 77 77 7413 1 . ILE 78 78 7413 1 . PRO 79 79 7413 1 . PRO 80 80 7413 1 . LYS 81 81 7413 1 . GLY 82 82 7413 1 . GLU 83 83 7413 1 . THR 84 84 7413 1 . LYS 85 85 7413 1 . LYS 86 86 7413 1 . LYS 87 87 7413 1 . PHE 88 88 7413 1 . LYS 89 89 7413 1 . ASP 90 90 7413 1 . PRO 91 91 7413 1 . ASN 92 92 7413 1 . ALA 93 93 7413 1 . PRO 94 94 7413 1 . LYS 95 95 7413 1 . ARG 96 96 7413 1 . PRO 97 97 7413 1 . PRO 98 98 7413 1 . SER 99 99 7413 1 . ALA 100 100 7413 1 . PHE 101 101 7413 1 . PHE 102 102 7413 1 . LEU 103 103 7413 1 . PHE 104 104 7413 1 . CYS 105 105 7413 1 . SER 106 106 7413 1 . GLU 107 107 7413 1 . TYR 108 108 7413 1 . ARG 109 109 7413 1 . PRO 110 110 7413 1 . LYS 111 111 7413 1 . ILE 112 112 7413 1 . LYS 113 113 7413 1 . GLY 114 114 7413 1 . GLU 115 115 7413 1 . HIS 116 116 7413 1 . PRO 117 117 7413 1 . GLY 118 118 7413 1 . LEU 119 119 7413 1 . SER 120 120 7413 1 . ILE 121 121 7413 1 . GLY 122 122 7413 1 . ASP 123 123 7413 1 . VAL 124 124 7413 1 . ALA 125 125 7413 1 . LYS 126 126 7413 1 . LYS 127 127 7413 1 . LEU 128 128 7413 1 . GLY 129 129 7413 1 . GLU 130 130 7413 1 . MET 131 131 7413 1 . TRP 132 132 7413 1 . ASN 133 133 7413 1 . ASN 134 134 7413 1 . THR 135 135 7413 1 . ALA 136 136 7413 1 . ALA 137 137 7413 1 . ASP 138 138 7413 1 . ASP 139 139 7413 1 . LYS 140 140 7413 1 . GLN 141 141 7413 1 . PRO 142 142 7413 1 . TYR 143 143 7413 1 . GLU 144 144 7413 1 . LYS 145 145 7413 1 . LYS 146 146 7413 1 . ALA 147 147 7413 1 . ALA 148 148 7413 1 . LYS 149 149 7413 1 . LEU 150 150 7413 1 . LYS 151 151 7413 1 . GLU 152 152 7413 1 . LYS 153 153 7413 1 . TYR 154 154 7413 1 . GLU 155 155 7413 1 . LYS 156 156 7413 1 . ASP 157 157 7413 1 . ILE 158 158 7413 1 . ALA 159 159 7413 1 . ALA 160 160 7413 1 . TYR 161 161 7413 1 . ARG 162 162 7413 1 . ALA 163 163 7413 1 . LYS 164 164 7413 1 . GLY 165 165 7413 1 . LYS 166 166 7413 1 . PRO 167 167 7413 1 . ASP 168 168 7413 1 . ALA 169 169 7413 1 . ALA 170 170 7413 1 . LYS 171 171 7413 1 . LYS 172 172 7413 1 . GLY 173 173 7413 1 . VAL 174 174 7413 1 . VAL 175 175 7413 1 . LYS 176 176 7413 1 . ALA 177 177 7413 1 . GLU 178 178 7413 1 . LYS 179 179 7413 1 . SER 180 180 7413 1 . LYS 181 181 7413 1 . LYS 182 182 7413 1 . LYS 183 183 7413 1 . LYS 184 184 7413 1 . GLU 185 185 7413 1 . GLU 186 186 7413 1 . GLU 187 187 7413 1 . ASP 188 188 7413 1 . ASP 189 189 7413 1 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 7413 _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 $HMGB1-delta25 . 10116 organism . 'Rattus norvegicus' Rat . . Eukaryota Metazoa Rattus norvegicus . . . . . . . . . . . . . . . . . . . . . 7413 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 7413 _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 $HMGB1-delta25 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . . . . . . . . . . . pBAT4 . . . . . . 7413 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 7413 _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 'HMGB1, delta25' '[U-98% 15N]' . . 1 $HMGB1-delta25 . . 0.3-1.4 . . mM . . . . 7413 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 7413 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0.001 . M 7413 1 pH 7.0 . pH 7413 1 pressure 1 . atm 7413 1 temperature 298 . K 7413 1 stop_ save_ ############################ # Computer software used # ############################ save_Analysis _Software.Sf_category software _Software.Sf_framecode Analysis _Software.Entry_ID 7413 _Software.ID 1 _Software.Name Analysis _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN . . 7413 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 7413 1 'data analysis' 7413 1 'peak picking' 7413 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 7413 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 7413 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 7413 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker DRX . 500 . . . 7413 1 2 spectrometer_2 Bruker DRX . 800 . . . 7413 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 7413 _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 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 7413 1 2 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 7413 1 3 '3D 1H-15N TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 7413 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 7413 _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 0.00 internal direct 1.000000000 . . . . . . . . . 7413 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . . . . . 7413 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 7413 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 7413 1 2 '3D 1H-15N NOESY' . . . 7413 1 3 '3D 1H-15N TOCSY' . . . 7413 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 3 3 GLY H H 1 8.630 0.002 . 1 . . . . 3 GLY H . 7413 1 2 . 1 1 3 3 GLY N N 15 110.757 0.02 . 1 . . . . 3 GLY N . 7413 1 3 . 1 1 4 4 ASP H H 1 8.127 0.002 . 1 . . . . 4 ASP H . 7413 1 4 . 1 1 4 4 ASP N N 15 121.251 0.02 . 1 . . . . 4 ASP N . 7413 1 5 . 1 1 6 6 LYS H H 1 8.369 0.002 . 1 . . . . 6 LYS H . 7413 1 6 . 1 1 6 6 LYS N N 15 120.310 0.02 . 1 . . . . 6 LYS N . 7413 1 7 . 1 1 7 7 LYS H H 1 7.954 0.002 . 1 . . . . 7 LYS H . 7413 1 8 . 1 1 7 7 LYS N N 15 123.618 0.02 . 1 . . . . 7 LYS N . 7413 1 9 . 1 1 9 9 ARG H H 1 8.923 0.002 . 1 . . . . 9 ARG H . 7413 1 10 . 1 1 9 9 ARG N N 15 124.183 0.02 . 1 . . . . 9 ARG N . 7413 1 11 . 1 1 10 10 GLY H H 1 8.630 0.002 . 1 . . . . 10 GLY H . 7413 1 12 . 1 1 10 10 GLY N N 15 110.757 0.02 . 1 . . . . 10 GLY N . 7413 1 13 . 1 1 11 11 LYS H H 1 7.662 0.002 . 1 . . . . 11 LYS H . 7413 1 14 . 1 1 11 11 LYS N N 15 120.020 0.02 . 1 . . . . 11 LYS N . 7413 1 15 . 1 1 12 12 MET H H 1 9.006 0.002 . 1 . . . . 12 MET H . 7413 1 16 . 1 1 12 12 MET N N 15 124.577 0.02 . 1 . . . . 12 MET N . 7413 1 17 . 1 1 13 13 SER H H 1 8.202 0.002 . 1 . . . . 13 SER H . 7413 1 18 . 1 1 13 13 SER N N 15 118.934 0.02 . 1 . . . . 13 SER N . 7413 1 19 . 1 1 14 14 SER H H 1 9.324 0.002 . 1 . . . . 14 SER H . 7413 1 20 . 1 1 14 14 SER N N 15 116.196 0.02 . 1 . . . . 14 SER N . 7413 1 21 . 1 1 15 15 TYR H H 1 7.973 0.002 . 1 . . . . 15 TYR H . 7413 1 22 . 1 1 15 15 TYR N N 15 121.755 0.02 . 1 . . . . 15 TYR N . 7413 1 23 . 1 1 16 16 ALA H H 1 7.896 0.002 . 1 . . . . 16 ALA H . 7413 1 24 . 1 1 16 16 ALA N N 15 121.698 0.02 . 1 . . . . 16 ALA N . 7413 1 25 . 1 1 17 17 PHE H H 1 8.308 0.002 . 1 . . . . 17 PHE H . 7413 1 26 . 1 1 17 17 PHE N N 15 117.974 0.02 . 1 . . . . 17 PHE N . 7413 1 27 . 1 1 18 18 PHE H H 1 8.088 0.002 . 1 . . . . 18 PHE H . 7413 1 28 . 1 1 18 18 PHE N N 15 125.029 0.02 . 1 . . . . 18 PHE N . 7413 1 29 . 1 1 19 19 VAL H H 1 8.465 0.002 . 1 . . . . 19 VAL H . 7413 1 30 . 1 1 19 19 VAL N N 15 122.412 0.02 . 1 . . . . 19 VAL N . 7413 1 31 . 1 1 20 20 GLN H H 1 7.821 0.002 . 1 . . . . 20 GLN H . 7413 1 32 . 1 1 20 20 GLN HE21 H 1 6.787 0.002 . 1 . . . . 20 GLN HE21 . 7413 1 33 . 1 1 20 20 GLN HE22 H 1 7.815 0.002 . 1 . . . . 20 GLN HE22 . 7413 1 34 . 1 1 20 20 GLN N N 15 118.122 0.02 . 1 . . . . 20 GLN N . 7413 1 35 . 1 1 20 20 GLN NE2 N 15 111.470 0.02 . 1 . . . . 20 GLN NE2 . 7413 1 36 . 1 1 21 21 THR H H 1 8.167 0.002 . 1 . . . . 21 THR H . 7413 1 37 . 1 1 21 21 THR N N 15 116.423 0.02 . 1 . . . . 21 THR N . 7413 1 38 . 1 1 22 22 CYS H H 1 8.365 0.002 . 1 . . . . 22 CYS H . 7413 1 39 . 1 1 22 22 CYS N N 15 120.585 0.02 . 1 . . . . 22 CYS N . 7413 1 40 . 1 1 23 23 ARG H H 1 8.867 0.002 . 1 . . . . 23 ARG H . 7413 1 41 . 1 1 23 23 ARG N N 15 122.708 0.02 . 1 . . . . 23 ARG N . 7413 1 42 . 1 1 24 24 GLU H H 1 8.135 0.002 . 1 . . . . 24 GLU H . 7413 1 43 . 1 1 24 24 GLU N N 15 120.235 0.02 . 1 . . . . 24 GLU N . 7413 1 44 . 1 1 25 25 GLU H H 1 8.288 0.002 . 1 . . . . 25 GLU H . 7413 1 45 . 1 1 25 25 GLU N N 15 119.514 0.02 . 1 . . . . 25 GLU N . 7413 1 46 . 1 1 26 26 HIS H H 1 8.193 0.002 . 1 . . . . 26 HIS H . 7413 1 47 . 1 1 26 26 HIS N N 15 119.948 0.02 . 1 . . . . 26 HIS N . 7413 1 48 . 1 1 27 27 LYS H H 1 7.893 0.002 . 1 . . . . 27 LYS H . 7413 1 49 . 1 1 27 27 LYS N N 15 117.679 0.02 . 1 . . . . 27 LYS N . 7413 1 50 . 1 1 28 28 LYS H H 1 7.465 0.002 . 1 . . . . 28 LYS H . 7413 1 51 . 1 1 28 28 LYS N N 15 116.264 0.02 . 1 . . . . 28 LYS N . 7413 1 52 . 1 1 29 29 LYS H H 1 7.416 0.002 . 1 . . . . 29 LYS H . 7413 1 53 . 1 1 29 29 LYS N N 15 116.615 0.02 . 1 . . . . 29 LYS N . 7413 1 54 . 1 1 30 30 HIS H H 1 7.990 0.002 . 1 . . . . 30 HIS H . 7413 1 55 . 1 1 30 30 HIS N N 15 116.015 0.02 . 1 . . . . 30 HIS N . 7413 1 56 . 1 1 32 32 ASP H H 1 8.503 0.002 . 1 . . . . 32 ASP H . 7413 1 57 . 1 1 32 32 ASP N N 15 115.902 0.02 . 1 . . . . 32 ASP N . 7413 1 58 . 1 1 33 33 ALA H H 1 7.521 0.002 . 1 . . . . 33 ALA H . 7413 1 59 . 1 1 33 33 ALA N N 15 122.552 0.02 . 1 . . . . 33 ALA N . 7413 1 60 . 1 1 34 34 SER H H 1 8.556 0.002 . 1 . . . . 34 SER H . 7413 1 61 . 1 1 34 34 SER N N 15 117.218 0.02 . 1 . . . . 34 SER N . 7413 1 62 . 1 1 35 35 VAL H H 1 8.260 0.002 . 1 . . . . 35 VAL H . 7413 1 63 . 1 1 35 35 VAL N N 15 122.613 0.02 . 1 . . . . 35 VAL N . 7413 1 64 . 1 1 36 36 ASN H H 1 8.666 0.002 . 1 . . . . 36 ASN H . 7413 1 65 . 1 1 36 36 ASN HD21 H 1 7.038 0.002 . 1 . . . . 36 ASN HD21 . 7413 1 66 . 1 1 36 36 ASN HD22 H 1 7.715 0.002 . 1 . . . . 36 ASN HD22 . 7413 1 67 . 1 1 36 36 ASN N N 15 125.070 0.02 . 1 . . . . 36 ASN N . 7413 1 68 . 1 1 36 36 ASN ND2 N 15 112.949 0.02 . 1 . . . . 36 ASN ND2 . 7413 1 69 . 1 1 39 39 GLU H H 1 7.847 0.002 . 1 . . . . 39 GLU H . 7413 1 70 . 1 1 39 39 GLU N N 15 122.032 0.02 . 1 . . . . 39 GLU N . 7413 1 71 . 1 1 40 40 PHE H H 1 8.529 0.002 . 1 . . . . 40 PHE H . 7413 1 72 . 1 1 40 40 PHE N N 15 121.415 0.02 . 1 . . . . 40 PHE N . 7413 1 73 . 1 1 41 41 SER H H 1 8.453 0.002 . 1 . . . . 41 SER H . 7413 1 74 . 1 1 41 41 SER N N 15 114.695 0.02 . 1 . . . . 41 SER N . 7413 1 75 . 1 1 42 42 LYS H H 1 7.496 0.002 . 1 . . . . 42 LYS H . 7413 1 76 . 1 1 42 42 LYS N N 15 121.949 0.02 . 1 . . . . 42 LYS N . 7413 1 77 . 1 1 43 43 LYS H H 1 7.811 0.002 . 1 . . . . 43 LYS H . 7413 1 78 . 1 1 43 43 LYS N N 15 119.422 0.02 . 1 . . . . 43 LYS N . 7413 1 79 . 1 1 44 44 CYS H H 1 8.015 0.002 . 1 . . . . 44 CYS H . 7413 1 80 . 1 1 44 44 CYS N N 15 117.286 0.02 . 1 . . . . 44 CYS N . 7413 1 81 . 1 1 45 45 SER H H 1 8.308 0.002 . 1 . . . . 45 SER H . 7413 1 82 . 1 1 45 45 SER N N 15 116.999 0.02 . 1 . . . . 45 SER N . 7413 1 83 . 1 1 46 46 GLU H H 1 8.027 0.002 . 1 . . . . 46 GLU H . 7413 1 84 . 1 1 46 46 GLU N N 15 120.895 0.02 . 1 . . . . 46 GLU N . 7413 1 85 . 1 1 47 47 ARG H H 1 8.011 0.002 . 1 . . . . 47 ARG H . 7413 1 86 . 1 1 47 47 ARG N N 15 119.457 0.02 . 1 . . . . 47 ARG N . 7413 1 87 . 1 1 48 48 TRP H H 1 8.647 0.002 . 1 . . . . 48 TRP H . 7413 1 88 . 1 1 48 48 TRP HE1 H 1 10.145 0.002 . 1 . . . . 48 TRP HE1 . 7413 1 89 . 1 1 48 48 TRP N N 15 120.556 0.02 . 1 . . . . 48 TRP N . 7413 1 90 . 1 1 48 48 TRP NE1 N 15 127.879 0.02 . 1 . . . . 48 TRP NE1 . 7413 1 91 . 1 1 49 49 LYS H H 1 7.575 0.002 . 1 . . . . 49 LYS H . 7413 1 92 . 1 1 49 49 LYS N N 15 114.499 0.02 . 1 . . . . 49 LYS N . 7413 1 93 . 1 1 50 50 THR H H 1 7.382 0.002 . 1 . . . . 50 THR H . 7413 1 94 . 1 1 50 50 THR N N 15 106.269 0.02 . 1 . . . . 50 THR N . 7413 1 95 . 1 1 51 51 MET H H 1 7.107 0.002 . 1 . . . . 51 MET H . 7413 1 96 . 1 1 51 51 MET N N 15 123.566 0.02 . 1 . . . . 51 MET N . 7413 1 97 . 1 1 52 52 SER H H 1 8.991 0.002 . 1 . . . . 52 SER H . 7413 1 98 . 1 1 52 52 SER N N 15 119.722 0.02 . 1 . . . . 52 SER N . 7413 1 99 . 1 1 53 53 ALA H H 1 8.841 0.002 . 1 . . . . 53 ALA H . 7413 1 100 . 1 1 53 53 ALA N N 15 123.010 0.02 . 1 . . . . 53 ALA N . 7413 1 101 . 1 1 54 54 LYS H H 1 8.236 0.002 . 1 . . . . 54 LYS H . 7413 1 102 . 1 1 54 54 LYS N N 15 117.805 0.02 . 1 . . . . 54 LYS N . 7413 1 103 . 1 1 55 55 GLU H H 1 7.654 0.002 . 1 . . . . 55 GLU H . 7413 1 104 . 1 1 55 55 GLU N N 15 120.155 0.02 . 1 . . . . 55 GLU N . 7413 1 105 . 1 1 56 56 LYS H H 1 8.109 0.002 . 1 . . . . 56 LYS H . 7413 1 106 . 1 1 56 56 LYS N N 15 116.792 0.02 . 1 . . . . 56 LYS N . 7413 1 107 . 1 1 57 57 GLY H H 1 7.837 0.002 . 1 . . . . 57 GLY H . 7413 1 108 . 1 1 57 57 GLY N N 15 106.887 0.02 . 1 . . . . 57 GLY N . 7413 1 109 . 1 1 58 58 LYS H H 1 7.879 0.002 . 1 . . . . 58 LYS H . 7413 1 110 . 1 1 58 58 LYS N N 15 119.172 0.02 . 1 . . . . 58 LYS N . 7413 1 111 . 1 1 59 59 PHE H H 1 7.287 0.002 . 1 . . . . 59 PHE H . 7413 1 112 . 1 1 59 59 PHE N N 15 119.650 0.02 . 1 . . . . 59 PHE N . 7413 1 113 . 1 1 60 60 GLU H H 1 8.404 0.002 . 1 . . . . 60 GLU H . 7413 1 114 . 1 1 60 60 GLU N N 15 121.924 0.02 . 1 . . . . 60 GLU N . 7413 1 115 . 1 1 61 61 ASP H H 1 8.611 0.002 . 1 . . . . 61 ASP H . 7413 1 116 . 1 1 61 61 ASP N N 15 121.031 0.02 . 1 . . . . 61 ASP N . 7413 1 117 . 1 1 62 62 MET H H 1 7.364 0.002 . 1 . . . . 62 MET H . 7413 1 118 . 1 1 62 62 MET N N 15 120.632 0.02 . 1 . . . . 62 MET N . 7413 1 119 . 1 1 63 63 ALA H H 1 7.991 0.002 . 1 . . . . 63 ALA H . 7413 1 120 . 1 1 63 63 ALA N N 15 123.073 0.02 . 1 . . . . 63 ALA N . 7413 1 121 . 1 1 64 64 LYS H H 1 8.582 0.002 . 1 . . . . 64 LYS H . 7413 1 122 . 1 1 64 64 LYS N N 15 122.149 0.02 . 1 . . . . 64 LYS N . 7413 1 123 . 1 1 65 65 ALA H H 1 7.915 0.002 . 1 . . . . 65 ALA H . 7413 1 124 . 1 1 65 65 ALA N N 15 122.616 0.02 . 1 . . . . 65 ALA N . 7413 1 125 . 1 1 66 66 ASP H H 1 8.324 0.002 . 1 . . . . 66 ASP H . 7413 1 126 . 1 1 66 66 ASP N N 15 120.289 0.02 . 1 . . . . 66 ASP N . 7413 1 127 . 1 1 67 67 LYS H H 1 8.212 0.002 . 1 . . . . 67 LYS H . 7413 1 128 . 1 1 67 67 LYS N N 15 120.442 0.02 . 1 . . . . 67 LYS N . 7413 1 129 . 1 1 68 68 ALA H H 1 7.461 0.002 . 1 . . . . 68 ALA H . 7413 1 130 . 1 1 68 68 ALA N N 15 120.590 0.02 . 1 . . . . 68 ALA N . 7413 1 131 . 1 1 69 69 ARG H H 1 7.953 0.002 . 1 . . . . 69 ARG H . 7413 1 132 . 1 1 69 69 ARG N N 15 120.742 0.02 . 1 . . . . 69 ARG N . 7413 1 133 . 1 1 70 70 TYR H H 1 8.569 0.002 . 1 . . . . 70 TYR H . 7413 1 134 . 1 1 70 70 TYR N N 15 121.663 0.02 . 1 . . . . 70 TYR N . 7413 1 135 . 1 1 71 71 GLU H H 1 8.431 0.002 . 1 . . . . 71 GLU H . 7413 1 136 . 1 1 71 71 GLU N N 15 116.788 0.02 . 1 . . . . 71 GLU N . 7413 1 137 . 1 1 72 72 ARG H H 1 8.003 0.002 . 1 . . . . 72 ARG H . 7413 1 138 . 1 1 72 72 ARG N N 15 119.208 0.02 . 1 . . . . 72 ARG N . 7413 1 139 . 1 1 73 73 GLU H H 1 8.466 0.002 . 1 . . . . 73 GLU H . 7413 1 140 . 1 1 73 73 GLU N N 15 119.655 0.02 . 1 . . . . 73 GLU N . 7413 1 141 . 1 1 74 74 MET H H 1 8.442 0.002 . 1 . . . . 74 MET H . 7413 1 142 . 1 1 74 74 MET N N 15 117.325 0.02 . 1 . . . . 74 MET N . 7413 1 143 . 1 1 75 75 LYS H H 1 7.496 0.002 . 1 . . . . 75 LYS H . 7413 1 144 . 1 1 75 75 LYS N N 15 118.619 0.02 . 1 . . . . 75 LYS N . 7413 1 145 . 1 1 76 76 THR H H 1 7.324 0.002 . 1 . . . . 76 THR H . 7413 1 146 . 1 1 76 76 THR N N 15 106.920 0.02 . 1 . . . . 76 THR N . 7413 1 147 . 1 1 77 77 TYR H H 1 7.495 0.002 . 1 . . . . 77 TYR H . 7413 1 148 . 1 1 77 77 TYR N N 15 123.568 0.02 . 1 . . . . 77 TYR N . 7413 1 149 . 1 1 78 78 ILE H H 1 7.775 0.002 . 1 . . . . 78 ILE H . 7413 1 150 . 1 1 78 78 ILE N N 15 128.940 0.02 . 1 . . . . 78 ILE N . 7413 1 151 . 1 1 81 81 LYS H H 1 8.434 0.002 . 1 . . . . 81 LYS H . 7413 1 152 . 1 1 81 81 LYS N N 15 121.697 0.02 . 1 . . . . 81 LYS N . 7413 1 153 . 1 1 82 82 GLY H H 1 8.443 0.002 . 1 . . . . 82 GLY H . 7413 1 154 . 1 1 82 82 GLY N N 15 109.781 0.02 . 1 . . . . 82 GLY N . 7413 1 155 . 1 1 83 83 GLU H H 1 8.322 0.002 . 1 . . . . 83 GLU H . 7413 1 156 . 1 1 83 83 GLU N N 15 120.621 0.02 . 1 . . . . 83 GLU N . 7413 1 157 . 1 1 84 84 THR H H 1 8.342 0.002 . 1 . . . . 84 THR H . 7413 1 158 . 1 1 84 84 THR N N 15 116.502 0.02 . 1 . . . . 84 THR N . 7413 1 159 . 1 1 85 85 LYS H H 1 8.409 0.002 . 1 . . . . 85 LYS H . 7413 1 160 . 1 1 85 85 LYS N N 15 124.198 0.02 . 1 . . . . 85 LYS N . 7413 1 161 . 1 1 88 88 PHE H H 1 8.339 0.002 . 1 . . . . 88 PHE H . 7413 1 162 . 1 1 88 88 PHE N N 15 122.083 0.02 . 1 . . . . 88 PHE N . 7413 1 163 . 1 1 90 90 ASP H H 1 8.397 0.002 . 1 . . . . 90 ASP H . 7413 1 164 . 1 1 90 90 ASP N N 15 123.394 0.02 . 1 . . . . 90 ASP N . 7413 1 165 . 1 1 92 92 ASN H H 1 8.353 0.002 . 1 . . . . 92 ASN H . 7413 1 166 . 1 1 92 92 ASN HD21 H 1 7.044 0.002 . 1 . . . . 92 ASN HD21 . 7413 1 167 . 1 1 92 92 ASN HD22 H 1 7.856 0.002 . 1 . . . . 92 ASN HD22 . 7413 1 168 . 1 1 92 92 ASN N N 15 115.998 0.02 . 1 . . . . 92 ASN N . 7413 1 169 . 1 1 92 92 ASN ND2 N 15 114.353 0.02 . 1 . . . . 92 ASN ND2 . 7413 1 170 . 1 1 93 93 ALA H H 1 7.267 0.002 . 1 . . . . 93 ALA H . 7413 1 171 . 1 1 93 93 ALA N N 15 123.439 0.02 . 1 . . . . 93 ALA N . 7413 1 172 . 1 1 95 95 LYS H H 1 8.484 0.002 . 1 . . . . 95 LYS H . 7413 1 173 . 1 1 95 95 LYS N N 15 123.356 0.02 . 1 . . . . 95 LYS N . 7413 1 174 . 1 1 96 96 ARG H H 1 8.355 0.002 . 1 . . . . 96 ARG H . 7413 1 175 . 1 1 96 96 ARG N N 15 122.799 0.02 . 1 . . . . 96 ARG N . 7413 1 176 . 1 1 99 99 SER H H 1 7.854 0.002 . 1 . . . . 99 SER H . 7413 1 177 . 1 1 99 99 SER N N 15 114.408 0.02 . 1 . . . . 99 SER N . 7413 1 178 . 1 1 100 100 ALA H H 1 9.022 0.002 . 1 . . . . 100 ALA H . 7413 1 179 . 1 1 100 100 ALA N N 15 122.379 0.02 . 1 . . . . 100 ALA N . 7413 1 180 . 1 1 101 101 PHE H H 1 8.397 0.002 . 1 . . . . 101 PHE H . 7413 1 181 . 1 1 101 101 PHE N N 15 115.706 0.02 . 1 . . . . 101 PHE N . 7413 1 182 . 1 1 102 102 PHE H H 1 8.143 0.002 . 1 . . . . 102 PHE H . 7413 1 183 . 1 1 102 102 PHE N N 15 122.471 0.02 . 1 . . . . 102 PHE N . 7413 1 184 . 1 1 103 103 LEU H H 1 8.247 0.002 . 1 . . . . 103 LEU H . 7413 1 185 . 1 1 103 103 LEU N N 15 120.813 0.02 . 1 . . . . 103 LEU N . 7413 1 186 . 1 1 104 104 PHE H H 1 8.121 0.002 . 1 . . . . 104 PHE H . 7413 1 187 . 1 1 104 104 PHE N N 15 123.648 0.02 . 1 . . . . 104 PHE N . 7413 1 188 . 1 1 105 105 CYS H H 1 8.450 0.002 . 1 . . . . 105 CYS H . 7413 1 189 . 1 1 105 105 CYS N N 15 117.941 0.02 . 1 . . . . 105 CYS N . 7413 1 190 . 1 1 106 106 SER H H 1 8.077 0.002 . 1 . . . . 106 SER H . 7413 1 191 . 1 1 106 106 SER N N 15 114.671 0.02 . 1 . . . . 106 SER N . 7413 1 192 . 1 1 107 107 GLU H H 1 7.111 0.002 . 1 . . . . 107 GLU H . 7413 1 193 . 1 1 107 107 GLU N N 15 118.796 0.02 . 1 . . . . 107 GLU N . 7413 1 194 . 1 1 108 108 TYR H H 1 7.889 0.002 . 1 . . . . 108 TYR H . 7413 1 195 . 1 1 108 108 TYR N N 15 114.296 0.02 . 1 . . . . 108 TYR N . 7413 1 196 . 1 1 109 109 ARG H H 1 9.143 0.002 . 1 . . . . 109 ARG H . 7413 1 197 . 1 1 109 109 ARG N N 15 123.231 0.02 . 1 . . . . 109 ARG N . 7413 1 198 . 1 1 111 111 LYS H H 1 6.766 0.002 . 1 . . . . 111 LYS H . 7413 1 199 . 1 1 111 111 LYS N N 15 117.350 0.02 . 1 . . . . 111 LYS N . 7413 1 200 . 1 1 112 112 ILE H H 1 8.134 0.002 . 1 . . . . 112 ILE H . 7413 1 201 . 1 1 112 112 ILE N N 15 119.486 0.02 . 1 . . . . 112 ILE N . 7413 1 202 . 1 1 113 113 LYS H H 1 8.196 0.002 . 1 . . . . 113 LYS H . 7413 1 203 . 1 1 113 113 LYS N N 15 118.453 0.02 . 1 . . . . 113 LYS N . 7413 1 204 . 1 1 114 114 GLY H H 1 7.604 0.002 . 1 . . . . 114 GLY H . 7413 1 205 . 1 1 114 114 GLY N N 15 103.507 0.02 . 1 . . . . 114 GLY N . 7413 1 206 . 1 1 115 115 GLU H H 1 7.472 0.002 . 1 . . . . 115 GLU H . 7413 1 207 . 1 1 115 115 GLU N N 15 119.024 0.02 . 1 . . . . 115 GLU N . 7413 1 208 . 1 1 116 116 HIS H H 1 7.899 0.002 . 1 . . . . 116 HIS H . 7413 1 209 . 1 1 116 116 HIS N N 15 116.195 0.02 . 1 . . . . 116 HIS N . 7413 1 210 . 1 1 118 118 GLY H H 1 8.751 0.002 . 1 . . . . 118 GLY H . 7413 1 211 . 1 1 118 118 GLY N N 15 107.365 0.02 . 1 . . . . 118 GLY N . 7413 1 212 . 1 1 119 119 LEU H H 1 7.331 0.002 . 1 . . . . 119 LEU H . 7413 1 213 . 1 1 119 119 LEU N N 15 120.772 0.02 . 1 . . . . 119 LEU N . 7413 1 214 . 1 1 120 120 SER H H 1 9.265 0.002 . 1 . . . . 120 SER H . 7413 1 215 . 1 1 120 120 SER N N 15 120.628 0.02 . 1 . . . . 120 SER N . 7413 1 216 . 1 1 121 121 ILE H H 1 8.709 0.002 . 1 . . . . 121 ILE H . 7413 1 217 . 1 1 121 121 ILE N N 15 120.215 0.02 . 1 . . . . 121 ILE N . 7413 1 218 . 1 1 122 122 GLY H H 1 8.680 0.002 . 1 . . . . 122 GLY H . 7413 1 219 . 1 1 122 122 GLY N N 15 109.140 0.02 . 1 . . . . 122 GLY N . 7413 1 220 . 1 1 123 123 ASP H H 1 7.932 0.002 . 1 . . . . 123 ASP H . 7413 1 221 . 1 1 123 123 ASP N N 15 123.994 0.02 . 1 . . . . 123 ASP N . 7413 1 222 . 1 1 124 124 VAL H H 1 8.577 0.002 . 1 . . . . 124 VAL H . 7413 1 223 . 1 1 124 124 VAL N N 15 123.480 0.02 . 1 . . . . 124 VAL N . 7413 1 224 . 1 1 125 125 ALA H H 1 7.856 0.002 . 1 . . . . 125 ALA H . 7413 1 225 . 1 1 125 125 ALA N N 15 120.883 0.02 . 1 . . . . 125 ALA N . 7413 1 226 . 1 1 126 126 LYS H H 1 7.987 0.002 . 1 . . . . 126 LYS H . 7413 1 227 . 1 1 126 126 LYS N N 15 119.444 0.02 . 1 . . . . 126 LYS N . 7413 1 228 . 1 1 127 127 LYS H H 1 8.011 0.002 . 1 . . . . 127 LYS H . 7413 1 229 . 1 1 127 127 LYS N N 15 120.888 0.02 . 1 . . . . 127 LYS N . 7413 1 230 . 1 1 128 128 LEU H H 1 8.597 0.002 . 1 . . . . 128 LEU H . 7413 1 231 . 1 1 128 128 LEU N N 15 119.682 0.02 . 1 . . . . 128 LEU N . 7413 1 232 . 1 1 129 129 GLY H H 1 8.186 0.002 . 1 . . . . 129 GLY H . 7413 1 233 . 1 1 129 129 GLY N N 15 105.544 0.02 . 1 . . . . 129 GLY N . 7413 1 234 . 1 1 130 130 GLU H H 1 8.022 0.002 . 1 . . . . 130 GLU H . 7413 1 235 . 1 1 130 130 GLU N N 15 122.866 0.02 . 1 . . . . 130 GLU N . 7413 1 236 . 1 1 131 131 MET H H 1 8.739 0.002 . 1 . . . . 131 MET H . 7413 1 237 . 1 1 131 131 MET N N 15 118.539 0.02 . 1 . . . . 131 MET N . 7413 1 238 . 1 1 132 132 TRP H H 1 8.653 0.002 . 1 . . . . 132 TRP H . 7413 1 239 . 1 1 132 132 TRP HE1 H 1 10.054 0.002 . 1 . . . . 132 TRP HE1 . 7413 1 240 . 1 1 132 132 TRP N N 15 122.145 0.02 . 1 . . . . 132 TRP N . 7413 1 241 . 1 1 132 132 TRP NE1 N 15 128.036 0.02 . 1 . . . . 132 TRP NE1 . 7413 1 242 . 1 1 133 133 ASN H H 1 8.106 0.002 . 1 . . . . 133 ASN H . 7413 1 243 . 1 1 133 133 ASN HD21 H 1 6.802 0.002 . 1 . . . . 133 ASN HD21 . 7413 1 244 . 1 1 133 133 ASN HD22 H 1 7.545 0.002 . 1 . . . . 133 ASN HD22 . 7413 1 245 . 1 1 133 133 ASN N N 15 116.926 0.02 . 1 . . . . 133 ASN N . 7413 1 246 . 1 1 133 133 ASN ND2 N 15 112.133 0.02 . 1 . . . . 133 ASN ND2 . 7413 1 247 . 1 1 134 134 ASN H H 1 7.550 0.002 . 1 . . . . 134 ASN H . 7413 1 248 . 1 1 134 134 ASN HD21 H 1 6.938 0.002 . 1 . . . . 134 ASN HD21 . 7413 1 249 . 1 1 134 134 ASN HD22 H 1 7.571 0.002 . 1 . . . . 134 ASN HD22 . 7413 1 250 . 1 1 134 134 ASN N N 15 115.494 0.02 . 1 . . . . 134 ASN N . 7413 1 251 . 1 1 134 134 ASN ND2 N 15 112.663 0.02 . 1 . . . . 134 ASN ND2 . 7413 1 252 . 1 1 135 135 THR H H 1 7.250 0.002 . 1 . . . . 135 THR H . 7413 1 253 . 1 1 135 135 THR N N 15 119.418 0.02 . 1 . . . . 135 THR N . 7413 1 254 . 1 1 136 136 ALA H H 1 9.189 0.002 . 1 . . . . 136 ALA H . 7413 1 255 . 1 1 136 136 ALA N N 15 130.975 0.02 . 1 . . . . 136 ALA N . 7413 1 256 . 1 1 137 137 ALA H H 1 8.802 0.002 . 1 . . . . 137 ALA H . 7413 1 257 . 1 1 137 137 ALA N N 15 124.565 0.02 . 1 . . . . 137 ALA N . 7413 1 258 . 1 1 138 138 ASP H H 1 8.939 0.002 . 1 . . . . 138 ASP H . 7413 1 259 . 1 1 138 138 ASP N N 15 115.344 0.02 . 1 . . . . 138 ASP N . 7413 1 260 . 1 1 139 139 ASP H H 1 7.298 0.002 . 1 . . . . 139 ASP H . 7413 1 261 . 1 1 139 139 ASP N N 15 117.481 0.02 . 1 . . . . 139 ASP N . 7413 1 262 . 1 1 140 140 LYS H H 1 7.758 0.002 . 1 . . . . 140 LYS H . 7413 1 263 . 1 1 140 140 LYS N N 15 118.609 0.02 . 1 . . . . 140 LYS N . 7413 1 264 . 1 1 141 141 GLN H H 1 7.405 0.002 . 1 . . . . 141 GLN H . 7413 1 265 . 1 1 141 141 GLN HE21 H 1 6.898 0.002 . 1 . . . . 141 GLN HE21 . 7413 1 266 . 1 1 141 141 GLN HE22 H 1 7.609 0.002 . 1 . . . . 141 GLN HE22 . 7413 1 267 . 1 1 141 141 GLN N N 15 117.873 0.02 . 1 . . . . 141 GLN N . 7413 1 268 . 1 1 141 141 GLN NE2 N 15 111.579 0.02 . 1 . . . . 141 GLN NE2 . 7413 1 269 . 1 1 143 143 TYR H H 1 7.179 0.002 . 1 . . . . 143 TYR H . 7413 1 270 . 1 1 143 143 TYR N N 15 115.220 0.02 . 1 . . . . 143 TYR N . 7413 1 271 . 1 1 144 144 GLU H H 1 8.125 0.002 . 1 . . . . 144 GLU H . 7413 1 272 . 1 1 144 144 GLU N N 15 119.411 0.02 . 1 . . . . 144 GLU N . 7413 1 273 . 1 1 145 145 LYS H H 1 9.141 0.002 . 1 . . . . 145 LYS H . 7413 1 274 . 1 1 145 145 LYS N N 15 120.842 0.02 . 1 . . . . 145 LYS N . 7413 1 275 . 1 1 146 146 LYS H H 1 7.662 0.002 . 1 . . . . 146 LYS H . 7413 1 276 . 1 1 146 146 LYS N N 15 120.155 0.02 . 1 . . . . 146 LYS N . 7413 1 277 . 1 1 147 147 ALA H H 1 8.447 0.002 . 1 . . . . 147 ALA H . 7413 1 278 . 1 1 147 147 ALA N N 15 120.733 0.02 . 1 . . . . 147 ALA N . 7413 1 279 . 1 1 148 148 ALA H H 1 8.349 0.002 . 1 . . . . 148 ALA H . 7413 1 280 . 1 1 148 148 ALA N N 15 121.743 0.02 . 1 . . . . 148 ALA N . 7413 1 281 . 1 1 149 149 LYS H H 1 7.936 0.002 . 1 . . . . 149 LYS H . 7413 1 282 . 1 1 149 149 LYS N N 15 120.310 0.02 . 1 . . . . 149 LYS N . 7413 1 283 . 1 1 150 150 LEU H H 1 8.227 0.002 . 1 . . . . 150 LEU H . 7413 1 284 . 1 1 150 150 LEU N N 15 119.651 0.02 . 1 . . . . 150 LEU N . 7413 1 285 . 1 1 151 151 LYS H H 1 8.391 0.002 . 1 . . . . 151 LYS H . 7413 1 286 . 1 1 151 151 LYS N N 15 123.310 0.02 . 1 . . . . 151 LYS N . 7413 1 287 . 1 1 152 152 GLU H H 1 8.053 0.002 . 1 . . . . 152 GLU H . 7413 1 288 . 1 1 152 152 GLU N N 15 119.748 0.02 . 1 . . . . 152 GLU N . 7413 1 289 . 1 1 153 153 LYS H H 1 7.710 0.002 . 1 . . . . 153 LYS H . 7413 1 290 . 1 1 153 153 LYS N N 15 119.296 0.02 . 1 . . . . 153 LYS N . 7413 1 291 . 1 1 154 154 TYR H H 1 8.089 0.002 . 1 . . . . 154 TYR H . 7413 1 292 . 1 1 154 154 TYR N N 15 120.090 0.02 . 1 . . . . 154 TYR N . 7413 1 293 . 1 1 155 155 GLU H H 1 8.479 0.002 . 1 . . . . 155 GLU H . 7413 1 294 . 1 1 155 155 GLU N N 15 117.299 0.02 . 1 . . . . 155 GLU N . 7413 1 295 . 1 1 156 156 LYS H H 1 7.662 0.002 . 1 . . . . 156 LYS H . 7413 1 296 . 1 1 156 156 LYS N N 15 120.155 0.02 . 1 . . . . 156 LYS N . 7413 1 297 . 1 1 157 157 ASP H H 1 8.834 0.002 . 1 . . . . 157 ASP H . 7413 1 298 . 1 1 157 157 ASP N N 15 122.788 0.02 . 1 . . . . 157 ASP N . 7413 1 299 . 1 1 158 158 ILE H H 1 9.153 0.002 . 1 . . . . 158 ILE H . 7413 1 300 . 1 1 158 158 ILE N N 15 122.141 0.02 . 1 . . . . 158 ILE N . 7413 1 301 . 1 1 159 159 ALA H H 1 7.322 0.002 . 1 . . . . 159 ALA H . 7413 1 302 . 1 1 159 159 ALA N N 15 124.489 0.02 . 1 . . . . 159 ALA N . 7413 1 303 . 1 1 160 160 ALA H H 1 7.734 0.002 . 1 . . . . 160 ALA H . 7413 1 304 . 1 1 160 160 ALA N N 15 119.998 0.02 . 1 . . . . 160 ALA N . 7413 1 305 . 1 1 161 161 TYR H H 1 8.126 0.002 . 1 . . . . 161 TYR H . 7413 1 306 . 1 1 161 161 TYR N N 15 119.912 0.02 . 1 . . . . 161 TYR N . 7413 1 307 . 1 1 162 162 ARG H H 1 8.279 0.002 . 1 . . . . 162 ARG H . 7413 1 308 . 1 1 162 162 ARG N N 15 118.754 0.02 . 1 . . . . 162 ARG N . 7413 1 309 . 1 1 163 163 ALA H H 1 7.590 0.002 . 1 . . . . 163 ALA H . 7413 1 310 . 1 1 163 163 ALA N N 15 121.067 0.02 . 1 . . . . 163 ALA N . 7413 1 311 . 1 1 164 164 LYS H H 1 7.623 0.002 . 1 . . . . 164 LYS H . 7413 1 312 . 1 1 164 164 LYS N N 15 118.074 0.02 . 1 . . . . 164 LYS N . 7413 1 313 . 1 1 165 165 GLY H H 1 8.048 0.002 . 1 . . . . 165 GLY H . 7413 1 314 . 1 1 165 165 GLY N N 15 108.314 0.02 . 1 . . . . 165 GLY N . 7413 1 315 . 1 1 166 166 LYS H H 1 8.015 0.002 . 1 . . . . 166 LYS H . 7413 1 316 . 1 1 166 166 LYS N N 15 121.405 0.02 . 1 . . . . 166 LYS N . 7413 1 317 . 1 1 168 168 ASP H H 1 8.424 0.002 . 1 . . . . 168 ASP H . 7413 1 318 . 1 1 168 168 ASP N N 15 120.174 0.02 . 1 . . . . 168 ASP N . 7413 1 319 . 1 1 169 169 ALA H H 1 8.224 0.002 . 1 . . . . 169 ALA H . 7413 1 320 . 1 1 169 169 ALA N N 15 124.574 0.02 . 1 . . . . 169 ALA N . 7413 1 321 . 1 1 170 170 ALA H H 1 8.210 0.002 . 1 . . . . 170 ALA H . 7413 1 322 . 1 1 170 170 ALA N N 15 121.863 0.02 . 1 . . . . 170 ALA N . 7413 1 323 . 1 1 171 171 LYS H H 1 8.075 0.002 . 1 . . . . 171 LYS H . 7413 1 324 . 1 1 171 171 LYS N N 15 119.837 0.02 . 1 . . . . 171 LYS N . 7413 1 325 . 1 1 172 172 LYS H H 1 8.251 0.002 . 1 . . . . 172 LYS H . 7413 1 326 . 1 1 172 172 LYS N N 15 122.058 0.02 . 1 . . . . 172 LYS N . 7413 1 327 . 1 1 173 173 GLY H H 1 8.411 0.002 . 1 . . . . 173 GLY H . 7413 1 328 . 1 1 173 173 GLY N N 15 109.835 0.02 . 1 . . . . 173 GLY N . 7413 1 329 . 1 1 174 174 VAL H H 1 7.976 0.002 . 1 . . . . 174 VAL H . 7413 1 330 . 1 1 174 174 VAL N N 15 119.580 0.02 . 1 . . . . 174 VAL N . 7413 1 331 . 1 1 175 175 VAL H H 1 8.285 0.002 . 1 . . . . 175 VAL H . 7413 1 332 . 1 1 175 175 VAL N N 15 124.929 0.02 . 1 . . . . 175 VAL N . 7413 1 333 . 1 1 176 176 LYS H H 1 8.448 0.002 . 1 . . . . 176 LYS H . 7413 1 334 . 1 1 176 176 LYS N N 15 126.127 0.02 . 1 . . . . 176 LYS N . 7413 1 335 . 1 1 177 177 ALA H H 1 8.378 0.002 . 1 . . . . 177 ALA H . 7413 1 336 . 1 1 177 177 ALA N N 15 125.852 0.02 . 1 . . . . 177 ALA N . 7413 1 337 . 1 1 178 178 GLU H H 1 8.420 0.002 . 1 . . . . 178 GLU H . 7413 1 338 . 1 1 178 178 GLU N N 15 120.693 0.02 . 1 . . . . 178 GLU N . 7413 1 339 . 1 1 179 179 LYS H H 1 8.290 0.002 . 1 . . . . 179 LYS H . 7413 1 340 . 1 1 179 179 LYS N N 15 122.450 0.02 . 1 . . . . 179 LYS N . 7413 1 341 . 1 1 180 180 SER H H 1 8.342 0.002 . 1 . . . . 180 SER H . 7413 1 342 . 1 1 180 180 SER N N 15 116.502 0.02 . 1 . . . . 180 SER N . 7413 1 343 . 1 1 181 181 LYS H H 1 8.402 0.002 . 1 . . . . 181 LYS H . 7413 1 344 . 1 1 181 181 LYS N N 15 123.117 0.02 . 1 . . . . 181 LYS N . 7413 1 345 . 1 1 184 184 LYS H H 1 8.455 0.002 . 1 . . . . 184 LYS H . 7413 1 346 . 1 1 184 184 LYS N N 15 123.061 0.02 . 1 . . . . 184 LYS N . 7413 1 347 . 1 1 185 185 GLU H H 1 8.678 0.002 . 1 . . . . 185 GLU H . 7413 1 348 . 1 1 185 185 GLU N N 15 121.386 0.02 . 1 . . . . 185 GLU N . 7413 1 349 . 1 1 186 186 GLU H H 1 8.375 0.002 . 1 . . . . 186 GLU H . 7413 1 350 . 1 1 186 186 GLU N N 15 119.675 0.02 . 1 . . . . 186 GLU N . 7413 1 351 . 1 1 187 187 GLU H H 1 8.248 0.002 . 1 . . . . 187 GLU H . 7413 1 352 . 1 1 187 187 GLU N N 15 120.426 0.02 . 1 . . . . 187 GLU N . 7413 1 353 . 1 1 188 188 ASP H H 1 8.308 0.002 . 1 . . . . 188 ASP H . 7413 1 354 . 1 1 188 188 ASP N N 15 121.301 0.02 . 1 . . . . 188 ASP N . 7413 1 355 . 1 1 189 189 ASP H H 1 7.937 0.002 . 1 . . . . 189 ASP H . 7413 1 356 . 1 1 189 189 ASP N N 15 125.549 0.02 . 1 . . . . 189 ASP N . 7413 1 stop_ save_