data_27890 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 27890 _Entry.Title ; BlaC in bound to clavulanic acid ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2019-05-02 _Entry.Accession_date 2019-05-02 _Entry.Last_release_date 2019-05-02 _Entry.Original_release_date 2019-05-02 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.6.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details 'Backbone assignment of Mycobacterium tuberculosis beta-lactamase, BlaC, in bound to clavulanic acid.' _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 Wouter Elings . . . . 27890 2 Marcellus Ubbink . . . . 27890 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID 1 'not applicable' 'not applicable' . 27890 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'Leiden Institute of Chemistry' . 27890 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 27890 heteronucl_NOEs 1 27890 heteronucl_T1_relaxation 1 27890 heteronucl_T2_relaxation 2 27890 order_parameters 1 27890 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 237 27890 '15N chemical shifts' 220 27890 '1H chemical shifts' 220 27890 'T1 relaxation values' 233 27890 'T2 relaxation values' 441 27890 'heteronuclear NOE values' 243 27890 'order parameters' 182 27890 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 2 . . 2020-04-30 2019-05-02 update BMRB 'update entry citation' 27890 1 . . 2019-12-19 2019-05-02 original author 'original release' 27890 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 27067 'Wildtype protein with 6xHis purifiation tag' 27890 BMRB 27888 'BlaC in free form' 27890 BMRB 27889 'BlaC variant G132N' 27890 BMRB 27891 'BlaC variant K234R' 27890 stop_ save_ ############### # Citations # ############### save_CcpNmr _Citation.Sf_category citations _Citation.Sf_framecode CcpNmr _Citation.Entry_ID 27890 _Citation.ID 1 _Citation.Name . _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 15815974 _Citation.DOI 10.1002/prot.20449 _Citation.Full_citation . _Citation.Title ; The CCPN data model for NMR spectroscopy: Development of a software pipeline ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Proteins _Citation.Journal_name_full . _Citation.Journal_volume 59 _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 687 _Citation.Page_last 696 _Citation.Year 2005 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Wim Vranken . F. . . 27890 1 2 Wayne Boucher . . . . 27890 1 3 Tim Stevens . J. . . 27890 1 4 Rasmus Fogh . H. . . 27890 1 5 Anne Pajon . . . . 27890 1 6 Miquel Llinas . . . . 27890 1 7 Eldon Ulrich . L. . . 27890 1 8 John Markley . L. . . 27890 1 9 John Ionides . . . . 27890 1 10 Ernest Laue . D. . . 27890 1 stop_ save_ save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 27890 _Citation.ID 2 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 31871087 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Beta-Lactamase of Mycobacterium tuberculosis Shows Dynamics in the Active Site That Increase upon Inhibitor Binding ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Antimicrob. Agents. Chemother.' _Citation.Journal_name_full . _Citation.Journal_volume 64 _Citation.Journal_issue 3 _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 e02025 _Citation.Page_last e02025 _Citation.Year 2020 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Wouter Elings . . . . 27890 2 2 Anamika Gaur . . . . 27890 2 3 Anneloes Blok . J. . . 27890 2 4 Monika Timmer . . . . 27890 2 5 Hugo 'van Ingen' . . . . 27890 2 6 Marcellus Ubbink . . . . 27890 2 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID BlaC 27890 2 inhibition 27890 2 stop_ save_ save_Ambler1991 _Citation.Sf_category citations _Citation.Sf_framecode Ambler1991 _Citation.Entry_ID 27890 _Citation.ID 3 _Citation.Name . _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 6109327 _Citation.DOI 10.1042/bj2760269 _Citation.Full_citation . _Citation.Title ; A standard numbering scheme for the Class A beta-lactamases ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Biochem. J.' _Citation.Journal_name_full . _Citation.Journal_volume 276 _Citation.Journal_issue . _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 269 _Citation.Page_last 272 _Citation.Year 1991 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 R. Ambler . P. . . 27890 3 2 A. Coulson . FW . . 27890 3 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 27890 _Assembly.ID 1 _Assembly.Name 'BlaC in bound to clavulanic acid' _Assembly.BMRB_code . _Assembly.Number_of_components 2 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds no _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 3.5.2.6 _Assembly.Details 'Single polypetide chain' _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 BlaC 1 $BlaC A . yes native no no . . . 27890 1 2 'clavulanic acid' 2 $entity_J01 B . no native no no . . . 27890 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 2GDN . . 'X-ray crystallography' 1.72 'First published structure' . 27890 1 yes PDB 5NJ2 . . 'X-ray crystallography' 1.19 'Highest resolution published structure' . 27890 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'Hydrolysis of beta-lactam antibiotics' 27890 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_BlaC _Entity.Sf_category entity _Entity.Sf_framecode BlaC _Entity.Entry_ID 27890 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name BlaC _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 ; GDLADRFAELERRYDARLGV YVPATGTTAAIEYRADERFA FCSTFKAPLVAAVLHQNPLT HLDKLITYTSDDIRSISPVA QQHVQTGMTIGQLCDAAIRY SDGTAANLLLADLGGPGGGT AAFTGYLRSLGDTVSRLDAE EPELNRDPPGDERDTTTPHA IALVLQQLVLGNALPPDKRA LLTDWMARNTTGAKRIRAGF PADWKVIDKTGTGDYGRAND IAVVWSPTGVPYVVAVMSDR AGGGYDAEPREALLAEAATC VAGVLA ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq ; 28,M 29,D 30,L ...... 143,G 144,G 145,P 145A,G 145B,G 145C,G 145D,T 146,A 147,A 148,F ...... 293,A ; _Entity.Polymer_author_seq_details 'Ambler standardised numbering for class A beta-lactamases' _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 266 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state unknown _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number 3.5.2.6 _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_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 yes UNP 'P9WKD3[43 - 307]' . BlaC . . . . . . . . . . . . . . 27890 1 stop_ loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID Beta-lactamase 27890 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 . 27890 1 2 . ASP . 27890 1 3 . LEU . 27890 1 4 . ALA . 27890 1 5 . ASP . 27890 1 6 . ARG . 27890 1 7 . PHE . 27890 1 8 . ALA . 27890 1 9 . GLU . 27890 1 10 . LEU . 27890 1 11 . GLU . 27890 1 12 . ARG . 27890 1 13 . ARG . 27890 1 14 . TYR . 27890 1 15 . ASP . 27890 1 16 . ALA . 27890 1 17 . ARG . 27890 1 18 . LEU . 27890 1 19 . GLY . 27890 1 20 . VAL . 27890 1 21 . TYR . 27890 1 22 . VAL . 27890 1 23 . PRO . 27890 1 24 . ALA . 27890 1 25 . THR . 27890 1 26 . GLY . 27890 1 27 . THR . 27890 1 28 . THR . 27890 1 29 . ALA . 27890 1 30 . ALA . 27890 1 31 . ILE . 27890 1 32 . GLU . 27890 1 33 . TYR . 27890 1 34 . ARG . 27890 1 35 . ALA . 27890 1 36 . ASP . 27890 1 37 . GLU . 27890 1 38 . ARG . 27890 1 39 . PHE . 27890 1 40 . ALA . 27890 1 41 . PHE . 27890 1 42 . CYS . 27890 1 43 . SER . 27890 1 44 . THR . 27890 1 45 . PHE . 27890 1 46 . LYS . 27890 1 47 . ALA . 27890 1 48 . PRO . 27890 1 49 . LEU . 27890 1 50 . VAL . 27890 1 51 . ALA . 27890 1 52 . ALA . 27890 1 53 . VAL . 27890 1 54 . LEU . 27890 1 55 . HIS . 27890 1 56 . GLN . 27890 1 57 . ASN . 27890 1 58 . PRO . 27890 1 59 . LEU . 27890 1 60 . THR . 27890 1 61 . HIS . 27890 1 62 . LEU . 27890 1 63 . ASP . 27890 1 64 . LYS . 27890 1 65 . LEU . 27890 1 66 . ILE . 27890 1 67 . THR . 27890 1 68 . TYR . 27890 1 69 . THR . 27890 1 70 . SER . 27890 1 71 . ASP . 27890 1 72 . ASP . 27890 1 73 . ILE . 27890 1 74 . ARG . 27890 1 75 . SER . 27890 1 76 . ILE . 27890 1 77 . SER . 27890 1 78 . PRO . 27890 1 79 . VAL . 27890 1 80 . ALA . 27890 1 81 . GLN . 27890 1 82 . GLN . 27890 1 83 . HIS . 27890 1 84 . VAL . 27890 1 85 . GLN . 27890 1 86 . THR . 27890 1 87 . GLY . 27890 1 88 . MET . 27890 1 89 . THR . 27890 1 90 . ILE . 27890 1 91 . GLY . 27890 1 92 . GLN . 27890 1 93 . LEU . 27890 1 94 . CYS . 27890 1 95 . ASP . 27890 1 96 . ALA . 27890 1 97 . ALA . 27890 1 98 . ILE . 27890 1 99 . ARG . 27890 1 100 . TYR . 27890 1 101 . SER . 27890 1 102 . ASP . 27890 1 103 . GLY . 27890 1 104 . THR . 27890 1 105 . ALA . 27890 1 106 . ALA . 27890 1 107 . ASN . 27890 1 108 . LEU . 27890 1 109 . LEU . 27890 1 110 . LEU . 27890 1 111 . ALA . 27890 1 112 . ASP . 27890 1 113 . LEU . 27890 1 114 . GLY . 27890 1 115 . GLY . 27890 1 116 . PRO . 27890 1 117 . GLY . 27890 1 118 . GLY . 27890 1 119 . GLY . 27890 1 120 . THR . 27890 1 121 . ALA . 27890 1 122 . ALA . 27890 1 123 . PHE . 27890 1 124 . THR . 27890 1 125 . GLY . 27890 1 126 . TYR . 27890 1 127 . LEU . 27890 1 128 . ARG . 27890 1 129 . SER . 27890 1 130 . LEU . 27890 1 131 . GLY . 27890 1 132 . ASP . 27890 1 133 . THR . 27890 1 134 . VAL . 27890 1 135 . SER . 27890 1 136 . ARG . 27890 1 137 . LEU . 27890 1 138 . ASP . 27890 1 139 . ALA . 27890 1 140 . GLU . 27890 1 141 . GLU . 27890 1 142 . PRO . 27890 1 143 . GLU . 27890 1 144 . LEU . 27890 1 145 . ASN . 27890 1 146 . ARG . 27890 1 147 . ASP . 27890 1 148 . PRO . 27890 1 149 . PRO . 27890 1 150 . GLY . 27890 1 151 . ASP . 27890 1 152 . GLU . 27890 1 153 . ARG . 27890 1 154 . ASP . 27890 1 155 . THR . 27890 1 156 . THR . 27890 1 157 . THR . 27890 1 158 . PRO . 27890 1 159 . HIS . 27890 1 160 . ALA . 27890 1 161 . ILE . 27890 1 162 . ALA . 27890 1 163 . LEU . 27890 1 164 . VAL . 27890 1 165 . LEU . 27890 1 166 . GLN . 27890 1 167 . GLN . 27890 1 168 . LEU . 27890 1 169 . VAL . 27890 1 170 . LEU . 27890 1 171 . GLY . 27890 1 172 . ASN . 27890 1 173 . ALA . 27890 1 174 . LEU . 27890 1 175 . PRO . 27890 1 176 . PRO . 27890 1 177 . ASP . 27890 1 178 . LYS . 27890 1 179 . ARG . 27890 1 180 . ALA . 27890 1 181 . LEU . 27890 1 182 . LEU . 27890 1 183 . THR . 27890 1 184 . ASP . 27890 1 185 . TRP . 27890 1 186 . MET . 27890 1 187 . ALA . 27890 1 188 . ARG . 27890 1 189 . ASN . 27890 1 190 . THR . 27890 1 191 . THR . 27890 1 192 . GLY . 27890 1 193 . ALA . 27890 1 194 . LYS . 27890 1 195 . ARG . 27890 1 196 . ILE . 27890 1 197 . ARG . 27890 1 198 . ALA . 27890 1 199 . GLY . 27890 1 200 . PHE . 27890 1 201 . PRO . 27890 1 202 . ALA . 27890 1 203 . ASP . 27890 1 204 . TRP . 27890 1 205 . LYS . 27890 1 206 . VAL . 27890 1 207 . ILE . 27890 1 208 . ASP . 27890 1 209 . LYS . 27890 1 210 . THR . 27890 1 211 . GLY . 27890 1 212 . THR . 27890 1 213 . GLY . 27890 1 214 . ASP . 27890 1 215 . TYR . 27890 1 216 . GLY . 27890 1 217 . ARG . 27890 1 218 . ALA . 27890 1 219 . ASN . 27890 1 220 . ASP . 27890 1 221 . ILE . 27890 1 222 . ALA . 27890 1 223 . VAL . 27890 1 224 . VAL . 27890 1 225 . TRP . 27890 1 226 . SER . 27890 1 227 . PRO . 27890 1 228 . THR . 27890 1 229 . GLY . 27890 1 230 . VAL . 27890 1 231 . PRO . 27890 1 232 . TYR . 27890 1 233 . VAL . 27890 1 234 . VAL . 27890 1 235 . ALA . 27890 1 236 . VAL . 27890 1 237 . MET . 27890 1 238 . SER . 27890 1 239 . ASP . 27890 1 240 . ARG . 27890 1 241 . ALA . 27890 1 242 . GLY . 27890 1 243 . GLY . 27890 1 244 . GLY . 27890 1 245 . TYR . 27890 1 246 . ASP . 27890 1 247 . ALA . 27890 1 248 . GLU . 27890 1 249 . PRO . 27890 1 250 . ARG . 27890 1 251 . GLU . 27890 1 252 . ALA . 27890 1 253 . LEU . 27890 1 254 . LEU . 27890 1 255 . ALA . 27890 1 256 . GLU . 27890 1 257 . ALA . 27890 1 258 . ALA . 27890 1 259 . THR . 27890 1 260 . CYS . 27890 1 261 . VAL . 27890 1 262 . ALA . 27890 1 263 . GLY . 27890 1 264 . VAL . 27890 1 265 . LEU . 27890 1 266 . ALA . 27890 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 27890 1 . ASP 2 2 27890 1 . LEU 3 3 27890 1 . ALA 4 4 27890 1 . ASP 5 5 27890 1 . ARG 6 6 27890 1 . PHE 7 7 27890 1 . ALA 8 8 27890 1 . GLU 9 9 27890 1 . LEU 10 10 27890 1 . GLU 11 11 27890 1 . ARG 12 12 27890 1 . ARG 13 13 27890 1 . TYR 14 14 27890 1 . ASP 15 15 27890 1 . ALA 16 16 27890 1 . ARG 17 17 27890 1 . LEU 18 18 27890 1 . GLY 19 19 27890 1 . VAL 20 20 27890 1 . TYR 21 21 27890 1 . VAL 22 22 27890 1 . PRO 23 23 27890 1 . ALA 24 24 27890 1 . THR 25 25 27890 1 . GLY 26 26 27890 1 . THR 27 27 27890 1 . THR 28 28 27890 1 . ALA 29 29 27890 1 . ALA 30 30 27890 1 . ILE 31 31 27890 1 . GLU 32 32 27890 1 . TYR 33 33 27890 1 . ARG 34 34 27890 1 . ALA 35 35 27890 1 . ASP 36 36 27890 1 . GLU 37 37 27890 1 . ARG 38 38 27890 1 . PHE 39 39 27890 1 . ALA 40 40 27890 1 . PHE 41 41 27890 1 . CYS 42 42 27890 1 . SER 43 43 27890 1 . THR 44 44 27890 1 . PHE 45 45 27890 1 . LYS 46 46 27890 1 . ALA 47 47 27890 1 . PRO 48 48 27890 1 . LEU 49 49 27890 1 . VAL 50 50 27890 1 . ALA 51 51 27890 1 . ALA 52 52 27890 1 . VAL 53 53 27890 1 . LEU 54 54 27890 1 . HIS 55 55 27890 1 . GLN 56 56 27890 1 . ASN 57 57 27890 1 . PRO 58 58 27890 1 . LEU 59 59 27890 1 . THR 60 60 27890 1 . HIS 61 61 27890 1 . LEU 62 62 27890 1 . ASP 63 63 27890 1 . LYS 64 64 27890 1 . LEU 65 65 27890 1 . ILE 66 66 27890 1 . THR 67 67 27890 1 . TYR 68 68 27890 1 . THR 69 69 27890 1 . SER 70 70 27890 1 . ASP 71 71 27890 1 . ASP 72 72 27890 1 . ILE 73 73 27890 1 . ARG 74 74 27890 1 . SER 75 75 27890 1 . ILE 76 76 27890 1 . SER 77 77 27890 1 . PRO 78 78 27890 1 . VAL 79 79 27890 1 . ALA 80 80 27890 1 . GLN 81 81 27890 1 . GLN 82 82 27890 1 . HIS 83 83 27890 1 . VAL 84 84 27890 1 . GLN 85 85 27890 1 . THR 86 86 27890 1 . GLY 87 87 27890 1 . MET 88 88 27890 1 . THR 89 89 27890 1 . ILE 90 90 27890 1 . GLY 91 91 27890 1 . GLN 92 92 27890 1 . LEU 93 93 27890 1 . CYS 94 94 27890 1 . ASP 95 95 27890 1 . ALA 96 96 27890 1 . ALA 97 97 27890 1 . ILE 98 98 27890 1 . ARG 99 99 27890 1 . TYR 100 100 27890 1 . SER 101 101 27890 1 . ASP 102 102 27890 1 . GLY 103 103 27890 1 . THR 104 104 27890 1 . ALA 105 105 27890 1 . ALA 106 106 27890 1 . ASN 107 107 27890 1 . LEU 108 108 27890 1 . LEU 109 109 27890 1 . LEU 110 110 27890 1 . ALA 111 111 27890 1 . ASP 112 112 27890 1 . LEU 113 113 27890 1 . GLY 114 114 27890 1 . GLY 115 115 27890 1 . PRO 116 116 27890 1 . GLY 117 117 27890 1 . GLY 118 118 27890 1 . GLY 119 119 27890 1 . THR 120 120 27890 1 . ALA 121 121 27890 1 . ALA 122 122 27890 1 . PHE 123 123 27890 1 . THR 124 124 27890 1 . GLY 125 125 27890 1 . TYR 126 126 27890 1 . LEU 127 127 27890 1 . ARG 128 128 27890 1 . SER 129 129 27890 1 . LEU 130 130 27890 1 . GLY 131 131 27890 1 . ASP 132 132 27890 1 . THR 133 133 27890 1 . VAL 134 134 27890 1 . SER 135 135 27890 1 . ARG 136 136 27890 1 . LEU 137 137 27890 1 . ASP 138 138 27890 1 . ALA 139 139 27890 1 . GLU 140 140 27890 1 . GLU 141 141 27890 1 . PRO 142 142 27890 1 . GLU 143 143 27890 1 . LEU 144 144 27890 1 . ASN 145 145 27890 1 . ARG 146 146 27890 1 . ASP 147 147 27890 1 . PRO 148 148 27890 1 . PRO 149 149 27890 1 . GLY 150 150 27890 1 . ASP 151 151 27890 1 . GLU 152 152 27890 1 . ARG 153 153 27890 1 . ASP 154 154 27890 1 . THR 155 155 27890 1 . THR 156 156 27890 1 . THR 157 157 27890 1 . PRO 158 158 27890 1 . HIS 159 159 27890 1 . ALA 160 160 27890 1 . ILE 161 161 27890 1 . ALA 162 162 27890 1 . LEU 163 163 27890 1 . VAL 164 164 27890 1 . LEU 165 165 27890 1 . GLN 166 166 27890 1 . GLN 167 167 27890 1 . LEU 168 168 27890 1 . VAL 169 169 27890 1 . LEU 170 170 27890 1 . GLY 171 171 27890 1 . ASN 172 172 27890 1 . ALA 173 173 27890 1 . LEU 174 174 27890 1 . PRO 175 175 27890 1 . PRO 176 176 27890 1 . ASP 177 177 27890 1 . LYS 178 178 27890 1 . ARG 179 179 27890 1 . ALA 180 180 27890 1 . LEU 181 181 27890 1 . LEU 182 182 27890 1 . THR 183 183 27890 1 . ASP 184 184 27890 1 . TRP 185 185 27890 1 . MET 186 186 27890 1 . ALA 187 187 27890 1 . ARG 188 188 27890 1 . ASN 189 189 27890 1 . THR 190 190 27890 1 . THR 191 191 27890 1 . GLY 192 192 27890 1 . ALA 193 193 27890 1 . LYS 194 194 27890 1 . ARG 195 195 27890 1 . ILE 196 196 27890 1 . ARG 197 197 27890 1 . ALA 198 198 27890 1 . GLY 199 199 27890 1 . PHE 200 200 27890 1 . PRO 201 201 27890 1 . ALA 202 202 27890 1 . ASP 203 203 27890 1 . TRP 204 204 27890 1 . LYS 205 205 27890 1 . VAL 206 206 27890 1 . ILE 207 207 27890 1 . ASP 208 208 27890 1 . LYS 209 209 27890 1 . THR 210 210 27890 1 . GLY 211 211 27890 1 . THR 212 212 27890 1 . GLY 213 213 27890 1 . ASP 214 214 27890 1 . TYR 215 215 27890 1 . GLY 216 216 27890 1 . ARG 217 217 27890 1 . ALA 218 218 27890 1 . ASN 219 219 27890 1 . ASP 220 220 27890 1 . ILE 221 221 27890 1 . ALA 222 222 27890 1 . VAL 223 223 27890 1 . VAL 224 224 27890 1 . TRP 225 225 27890 1 . SER 226 226 27890 1 . PRO 227 227 27890 1 . THR 228 228 27890 1 . GLY 229 229 27890 1 . VAL 230 230 27890 1 . PRO 231 231 27890 1 . TYR 232 232 27890 1 . VAL 233 233 27890 1 . VAL 234 234 27890 1 . ALA 235 235 27890 1 . VAL 236 236 27890 1 . MET 237 237 27890 1 . SER 238 238 27890 1 . ASP 239 239 27890 1 . ARG 240 240 27890 1 . ALA 241 241 27890 1 . GLY 242 242 27890 1 . GLY 243 243 27890 1 . GLY 244 244 27890 1 . TYR 245 245 27890 1 . ASP 246 246 27890 1 . ALA 247 247 27890 1 . GLU 248 248 27890 1 . PRO 249 249 27890 1 . ARG 250 250 27890 1 . GLU 251 251 27890 1 . ALA 252 252 27890 1 . LEU 253 253 27890 1 . LEU 254 254 27890 1 . ALA 255 255 27890 1 . GLU 256 256 27890 1 . ALA 257 257 27890 1 . ALA 258 258 27890 1 . THR 259 259 27890 1 . CYS 260 260 27890 1 . VAL 261 261 27890 1 . ALA 262 262 27890 1 . GLY 263 263 27890 1 . VAL 264 264 27890 1 . LEU 265 265 27890 1 . ALA 266 266 27890 1 stop_ save_ save_entity_J01 _Entity.Sf_category entity _Entity.Sf_framecode entity_J01 _Entity.Entry_ID 27890 _Entity.ID 2 _Entity.BMRB_code J01 _Entity.Name entity_J01 _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID J01 _Entity.Nonpolymer_comp_label $chem_comp_J01 _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 199.161 _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 '(2R,3Z,5R)-3-(2-HYDROXYETHYLIDENE)-7-OXO-4-OXA-1-AZABICYCLO[3.2.0]HEPTANE-2-CARBOXYLIC ACID' BMRB 27890 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID '(2R,3Z,5R)-3-(2-HYDROXYETHYLIDENE)-7-OXO-4-OXA-1-AZABICYCLO[3.2.0]HEPTANE-2-CARBOXYLIC ACID' BMRB 27890 2 J01 'Three letter code' 27890 2 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 J01 $chem_comp_J01 27890 2 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 27890 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $BlaC . 1773 organism . 'Mycobacterium tuberculosis' 'Mycobacterium tuberculosis' . . Bacteria . Mycobacterium tuberculosis . . . . . . . . . . . blaC . 27890 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 27890 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $BlaC . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli BL21(DE3) . . . . . pET28a . . 'Residues 2-266 correspond to Uniprot P9WKD3[43 - 307].' 27890 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_J01 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_J01 _Chem_comp.Entry_ID 27890 _Chem_comp.ID J01 _Chem_comp.Provenance PDB _Chem_comp.Name '(2R,3Z,5R)-3-(2-HYDROXYETHYLIDENE)-7-OXO-4-OXA-1-AZABICYCLO[3.2.0]HEPTANE-2-CARBOXYLIC ACID' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code J01 _Chem_comp.PDB_code J01 _Chem_comp.Ambiguous_flag . _Chem_comp.Initial_date 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code J01 _Chem_comp.Number_atoms_all 23 _Chem_comp.Number_atoms_nh 14 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C8H9NO5/c10-2-1-4-7(8(12)13)9-5(11)3-6(9)14-4/h1,6-7,10H,2-3H2,(H,12,13)/b4-1-/t6-,7-/m1/s1 _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 'CLAVULANIC ACID' _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C8 H9 N O5' _Chem_comp.Formula_weight 199.161 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details 'OpenEye/OEToolkits V1.4.2' _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site EBI _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID C1C2N(C1=O)C(C(=CCO)O2)C(=O)O SMILES 'OpenEye OEToolkits' 1.5.0 27890 J01 C1[C@@H]2N(C1=O)[C@H](/C(=C/CO)/O2)C(=O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 27890 J01 HZZVJAQRINQKSD-PBFISZAISA-N InChIKey InChI 1.03 27890 J01 InChI=1S/C8H9NO5/c10-2-1-4-7(8(12)13)9-5(11)3-6(9)14-4/h1,6-7,10H,2-3H2,(H,12,13)/b4-1-/t6-,7-/m1/s1 InChI InChI 1.03 27890 J01 O=C2N1C(C(/OC1C2)=C/CO)C(=O)O SMILES ACDLabs 10.04 27890 J01 OCC=C1O[CH]2CC(=O)N2[CH]1C(O)=O SMILES CACTVS 3.341 27890 J01 OC\C=C1/O[C@@H]2CC(=O)N2[C@H]1C(O)=O SMILES_CANONICAL CACTVS 3.341 27890 J01 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 '(2R,3Z,5R)-3-(2-hydroxyethylidene)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylic acid' 'SYSTEMATIC NAME' ACDLabs 10.04 27890 J01 '(2R,3Z,5R)-3-(2-hydroxyethylidene)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 27890 J01 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 O2 O2 O2 O2 . O . . N 0 . . . 1 no no . . . . 29.638 . -21.642 . 20.654 . 4.193 3.714 -1.975 1 . 27890 J01 C5 C5 C5 C5 . C . . N 0 . . . 1 no no . . . . 30.127 . -20.625 . 21.115 . 3.433 3.701 -1.034 2 . 27890 J01 C4 C4 C4 C4 . C . . N 0 . . . 1 no no . . . . 31.429 . -19.951 . 20.841 . 2.173 4.483 -0.620 3 . 27890 J01 C3 C3 C3 C3 . C . . R 0 . . . 1 no no . . . . 30.836 . -18.898 . 21.783 . 2.020 3.421 0.483 4 . 27890 J01 N1 N1 N1 N1 . N . . N 0 . . . 1 no no . . . . 29.628 . -19.709 . 22.057 . 3.297 2.860 0.034 5 . 27890 J01 O1 O1 O1 O1 . O . . N 0 . . . 1 no no . . . . 30.466 . -17.710 . 21.079 . 0.993 2.407 0.357 6 . 27890 J01 C1 C1 C1 C1 . C . . N 0 . . . 1 no no . . . . 29.023 . -17.745 . 20.981 . 1.714 1.230 0.080 7 . 27890 J01 C2 C2 C2 C2 . C . . R 0 . . . 1 no no . . . . 28.441 . -18.963 . 21.605 . 3.206 1.427 -0.059 8 . 27890 J01 C8 C8 C8 C8 . C . . N 0 . . . 1 no no . . . . 27.556 . -18.590 . 22.751 . 3.916 0.850 1.122 9 . 27890 J01 O5 O5 O5 O5 . O . . N 0 . . . 1 no no . . . . 26.376 . -18.251 . 22.482 . 3.659 1.106 2.289 10 . 27890 J01 O4 O4 O4 O4 . O . . N 0 . . . 1 no no . . . . 28.042 . -18.629 . 23.910 . 4.893 -0.001 0.724 11 . 27890 J01 C6 C6 C6 C6 . C . . N 0 . . . 1 no no . . . . 28.245 . -16.814 . 20.410 . 1.079 0.066 -0.092 12 . 27890 J01 C7 C7 C7 C7 . C . . N 0 . . . 1 no no . . . . 28.733 . -15.566 . 19.734 . -0.397 -0.107 0.050 13 . 27890 J01 O3 O3 O3 O3 . O . . N 0 . . . 1 no no . . . . 30.100 . -15.275 . 19.988 . -0.923 -0.574 -1.184 14 . 27890 J01 H4C1 H4C1 H4C1 1H4C . H . . N 0 . . . 0 no no . . . . 31.802 . -19.722 . 19.815 . 2.374 5.498 -0.270 15 . 27890 J01 H4C2 H4C2 H4C2 2H4C . H . . N 0 . . . 0 no no . . . . 32.421 . -20.435 . 21.002 . 1.387 4.490 -1.380 16 . 27890 J01 H3 H3 H3 H3 . H . . N 0 . . . 1 no no . . . . 31.465 . -18.528 . 22.626 . 2.073 3.815 1.504 17 . 27890 J01 H2 H2 H2 H2 . H . . N 0 . . . 1 no no . . . . 27.800 . -19.558 . 20.913 . 3.604 1.057 -1.007 18 . 27890 J01 H6 H6 H6 H6 . H . . N 0 . . . 1 no no . . . . 27.178 . -17.081 . 20.498 . 1.664 -0.815 -0.343 19 . 27890 J01 H4 H4 H4 H4 . H . . N 0 . . . 1 no no . . . . 27.480 . -18.392 . 24.638 . 5.373 -0.389 1.486 20 . 27890 J01 H7C1 H7C1 H7C1 1H7C . H . . N 0 . . . 0 no no . . . . 28.089 . -14.696 . 20.003 . -0.900 0.829 0.312 21 . 27890 J01 H7C2 H7C2 H7C2 2H7C . H . . N 0 . . . 0 no no . . . . 28.538 . -15.611 . 18.637 . -0.610 -0.851 0.824 22 . 27890 J01 HA HA HA HA . H . . N 0 . . . 1 no no . . . . 30.409 . -14.485 . 19.560 . -0.183 -0.968 -1.674 23 . 27890 J01 stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . DOUB O2 C5 no N 1 . 27890 J01 2 . SING C5 C4 no N 2 . 27890 J01 3 . SING C5 N1 no N 3 . 27890 J01 4 . SING C4 C3 no N 4 . 27890 J01 5 . SING C4 H4C1 no N 5 . 27890 J01 6 . SING C4 H4C2 no N 6 . 27890 J01 7 . SING C3 N1 no N 7 . 27890 J01 8 . SING C3 O1 no N 8 . 27890 J01 9 . SING C3 H3 no N 9 . 27890 J01 10 . SING N1 C2 no N 10 . 27890 J01 11 . SING O1 C1 no N 11 . 27890 J01 12 . SING C1 C2 no N 12 . 27890 J01 13 . DOUB C1 C6 no Z 13 . 27890 J01 14 . SING C2 C8 no N 14 . 27890 J01 15 . SING C2 H2 no N 15 . 27890 J01 16 . DOUB C8 O5 no N 16 . 27890 J01 17 . SING C8 O4 no N 17 . 27890 J01 18 . SING O4 H4 no N 18 . 27890 J01 19 . SING C6 C7 no N 19 . 27890 J01 20 . SING C6 H6 no N 20 . 27890 J01 21 . SING C7 O3 no N 21 . 27890 J01 22 . SING C7 H7C1 no N 22 . 27890 J01 23 . SING C7 H7C2 no N 23 . 27890 J01 24 . SING O3 HA no N 24 . 27890 J01 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 27890 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details 'BlaC wt' _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 BlaC '[U-100% 13C; U-100% 15N]' . . 1 $BlaC . . 0.4 . . mM . . . . 27890 1 2 MES 'natural abundance' . . . . . . 94 . . mM . . . . 27890 1 3 D2O [U-2H] . . . . . . 6 . . % . . . . 27890 1 4 'Clavulanic acid' 'natural abundance' . . 2 $entity_J01 . . 186 . . mM . . . . 27890 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 27890 _Sample_condition_list.ID 1 _Sample_condition_list.Name . _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 6.4 . pH 27890 1 pressure 1 . atm 27890 1 temperature 298 . K 27890 1 stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 27890 _Software.ID 1 _Software.Type . _Software.Name TOPSPIN _Software.Version 3.2 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 27890 1 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . collection 27890 1 . processing 27890 1 stop_ save_ save_CcpNmr_Analysis _Software.Sf_category software _Software.Sf_framecode CcpNmr_Analysis _Software.Entry_ID 27890 _Software.ID 2 _Software.Type . _Software.Name CcpNmr_Analysis _Software.Version 2.4.0 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN . . 27890 2 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'chemical shift assignment' 27890 2 . 'peak picking' 27890 2 stop_ save_ save_FuDa _Software.Sf_category software _Software.Sf_framecode FuDa _Software.Entry_ID 27890 _Software.ID 3 _Software.Type . _Software.Name FuDa _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Hansen, Yang, Feng, Zhou, Wiesner, Bai and Kay' . . 27890 3 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'data analysis' 27890 3 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 27890 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details 'TCI cryoprobe' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 850 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 27890 _NMR_spectrometer_list.ID 1 _NMR_spectrometer_list.Name . loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker Avance . 850 'TCI cryoprobe' . . 27890 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 27890 _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 '3D HNCA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27890 1 2 'Pseudo-3D NOE' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27890 1 3 'Pseudo-3D T1' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27890 1 4 'Pseudo-3D T2' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27890 1 5 'Pseudo-3D CPMG-RD' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27890 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_IUPAC_reference _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode IUPAC_reference _Chem_shift_reference.Entry_ID 27890 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name . _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . 27890 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 27890 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 27890 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 27890 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $IUPAC_reference _Assigned_chem_shift_list.Chem_shift_1H_err 0.01 _Assigned_chem_shift_list.Chem_shift_13C_err 0.1 _Assigned_chem_shift_list.Chem_shift_15N_err 0.2 _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 'Manual estimate of the peak picking error.' _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '3D HNCA' . . . 27890 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $TOPSPIN . . 27890 1 2 $CcpNmr_Analysis . . 27890 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 2 2 ASP CA C 13 54.971 0.000 . 1 . . . . . 2 ASP CA . 27890 1 2 . 1 . 1 3 3 LEU H H 1 8.408 0.002 . 1 . . . . . 3 LEU H . 27890 1 3 . 1 . 1 3 3 LEU CA C 13 57.668 0.156 . 1 . . . . . 3 LEU CA . 27890 1 4 . 1 . 1 3 3 LEU N N 15 122.634 0.026 . 1 . . . . . 3 LEU N . 27890 1 5 . 1 . 1 4 4 ALA H H 1 8.176 0.005 . 1 . . . . . 4 ALA H . 27890 1 6 . 1 . 1 4 4 ALA CA C 13 56.048 0.333 . 1 . . . . . 4 ALA CA . 27890 1 7 . 1 . 1 4 4 ALA N N 15 121.294 0.014 . 1 . . . . . 4 ALA N . 27890 1 8 . 1 . 1 5 5 ASP H H 1 7.839 0.003 . 1 . . . . . 5 ASP H . 27890 1 9 . 1 . 1 5 5 ASP CA C 13 57.125 0.223 . 1 . . . . . 5 ASP CA . 27890 1 10 . 1 . 1 5 5 ASP N N 15 117.047 0.010 . 1 . . . . . 5 ASP N . 27890 1 11 . 1 . 1 6 6 ARG H H 1 7.585 0.009 . 1 . . . . . 6 ARG H . 27890 1 12 . 1 . 1 6 6 ARG CA C 13 58.463 0.118 . 1 . . . . . 6 ARG CA . 27890 1 13 . 1 . 1 6 6 ARG N N 15 121.543 0.004 . 1 . . . . . 6 ARG N . 27890 1 14 . 1 . 1 7 7 PHE H H 1 8.105 0.000 . 1 . . . . . 7 PHE H . 27890 1 15 . 1 . 1 7 7 PHE CA C 13 58.694 0.078 . 1 . . . . . 7 PHE CA . 27890 1 16 . 1 . 1 7 7 PHE N N 15 120.906 0.096 . 1 . . . . . 7 PHE N . 27890 1 17 . 1 . 1 8 8 ALA H H 1 8.228 0.092 . 1 . . . . . 8 ALA H . 27890 1 18 . 1 . 1 8 8 ALA CA C 13 55.506 0.056 . 1 . . . . . 8 ALA CA . 27890 1 19 . 1 . 1 8 8 ALA N N 15 122.652 0.167 . 1 . . . . . 8 ALA N . 27890 1 20 . 1 . 1 9 9 GLU H H 1 7.651 0.003 . 1 . . . . . 9 GLU H . 27890 1 21 . 1 . 1 9 9 GLU CA C 13 59.716 0.051 . 1 . . . . . 9 GLU CA . 27890 1 22 . 1 . 1 9 9 GLU N N 15 120.097 0.077 . 1 . . . . . 9 GLU N . 27890 1 23 . 1 . 1 10 10 LEU H H 1 7.722 0.057 . 1 . . . . . 10 LEU H . 27890 1 24 . 1 . 1 10 10 LEU CA C 13 58.273 0.026 . 1 . . . . . 10 LEU CA . 27890 1 25 . 1 . 1 10 10 LEU N N 15 120.250 0.113 . 1 . . . . . 10 LEU N . 27890 1 26 . 1 . 1 11 11 GLU H H 1 8.028 0.006 . 1 . . . . . 11 GLU H . 27890 1 27 . 1 . 1 11 11 GLU CA C 13 61.237 0.042 . 1 . . . . . 11 GLU CA . 27890 1 28 . 1 . 1 11 11 GLU N N 15 118.555 0.133 . 1 . . . . . 11 GLU N . 27890 1 29 . 1 . 1 12 12 ARG H H 1 7.700 0.001 . 1 . . . . . 12 ARG H . 27890 1 30 . 1 . 1 12 12 ARG CA C 13 59.266 0.002 . 1 . . . . . 12 ARG CA . 27890 1 31 . 1 . 1 12 12 ARG N N 15 118.249 0.023 . 1 . . . . . 12 ARG N . 27890 1 32 . 1 . 1 13 13 ARG H H 1 8.632 0.001 . 1 . . . . . 13 ARG H . 27890 1 33 . 1 . 1 13 13 ARG CA C 13 59.428 0.001 . 1 . . . . . 13 ARG CA . 27890 1 34 . 1 . 1 13 13 ARG N N 15 121.431 0.112 . 1 . . . . . 13 ARG N . 27890 1 35 . 1 . 1 14 14 TYR H H 1 8.185 0.000 . 1 . . . . . 14 TYR H . 27890 1 36 . 1 . 1 14 14 TYR CA C 13 59.419 0.116 . 1 . . . . . 14 TYR CA . 27890 1 37 . 1 . 1 14 14 TYR N N 15 113.564 0.028 . 1 . . . . . 14 TYR N . 27890 1 38 . 1 . 1 15 15 ASP H H 1 7.791 0.004 . 1 . . . . . 15 ASP H . 27890 1 39 . 1 . 1 15 15 ASP CA C 13 54.939 0.070 . 1 . . . . . 15 ASP CA . 27890 1 40 . 1 . 1 15 15 ASP N N 15 123.552 0.074 . 1 . . . . . 15 ASP N . 27890 1 41 . 1 . 1 16 16 ALA H H 1 8.570 0.009 . 1 . . . . . 16 ALA H . 27890 1 42 . 1 . 1 16 16 ALA CA C 13 50.884 0.016 . 1 . . . . . 16 ALA CA . 27890 1 43 . 1 . 1 16 16 ALA N N 15 122.063 0.004 . 1 . . . . . 16 ALA N . 27890 1 44 . 1 . 1 17 17 ARG H H 1 9.199 0.006 . 1 . . . . . 17 ARG H . 27890 1 45 . 1 . 1 17 17 ARG CA C 13 55.354 0.125 . 1 . . . . . 17 ARG CA . 27890 1 46 . 1 . 1 17 17 ARG N N 15 122.716 0.001 . 1 . . . . . 17 ARG N . 27890 1 47 . 1 . 1 18 18 LEU H H 1 10.371 0.006 . 1 . . . . . 18 LEU H . 27890 1 48 . 1 . 1 18 18 LEU CA C 13 53.397 0.061 . 1 . . . . . 18 LEU CA . 27890 1 49 . 1 . 1 18 18 LEU N N 15 131.853 0.081 . 1 . . . . . 18 LEU N . 27890 1 50 . 1 . 1 19 19 GLY H H 1 8.976 0.004 . 1 . . . . . 19 GLY H . 27890 1 51 . 1 . 1 19 19 GLY CA C 13 43.956 0.024 . 1 . . . . . 19 GLY CA . 27890 1 52 . 1 . 1 19 19 GLY N N 15 111.783 0.169 . 1 . . . . . 19 GLY N . 27890 1 53 . 1 . 1 20 20 VAL H H 1 9.554 0.005 . 1 . . . . . 20 VAL H . 27890 1 54 . 1 . 1 20 20 VAL CA C 13 60.234 0.051 . 1 . . . . . 20 VAL CA . 27890 1 55 . 1 . 1 20 20 VAL N N 15 123.761 0.111 . 1 . . . . . 20 VAL N . 27890 1 56 . 1 . 1 21 21 TYR H H 1 8.673 0.005 . 1 . . . . . 21 TYR H . 27890 1 57 . 1 . 1 21 21 TYR CA C 13 58.737 0.036 . 1 . . . . . 21 TYR CA . 27890 1 58 . 1 . 1 21 21 TYR N N 15 124.983 0.061 . 1 . . . . . 21 TYR N . 27890 1 59 . 1 . 1 22 22 VAL H H 1 7.936 0.007 . 1 . . . . . 22 VAL H . 27890 1 60 . 1 . 1 22 22 VAL CA C 13 57.697 0.000 . 1 . . . . . 22 VAL CA . 27890 1 61 . 1 . 1 22 22 VAL N N 15 128.939 0.062 . 1 . . . . . 22 VAL N . 27890 1 62 . 1 . 1 23 23 PRO CA C 13 62.176 0.000 . 1 . . . . . 23 PRO CA . 27890 1 63 . 1 . 1 24 24 ALA H H 1 8.452 0.005 . 1 . . . . . 24 ALA H . 27890 1 64 . 1 . 1 24 24 ALA CA C 13 52.752 0.006 . 1 . . . . . 24 ALA CA . 27890 1 65 . 1 . 1 24 24 ALA N N 15 123.994 0.031 . 1 . . . . . 24 ALA N . 27890 1 66 . 1 . 1 25 25 THR H H 1 8.538 0.003 . 1 . . . . . 25 THR H . 27890 1 67 . 1 . 1 25 25 THR CA C 13 60.685 0.102 . 1 . . . . . 25 THR CA . 27890 1 68 . 1 . 1 25 25 THR N N 15 114.054 0.082 . 1 . . . . . 25 THR N . 27890 1 69 . 1 . 1 26 26 GLY H H 1 8.686 0.004 . 1 . . . . . 26 GLY H . 27890 1 70 . 1 . 1 26 26 GLY CA C 13 46.867 0.101 . 1 . . . . . 26 GLY CA . 27890 1 71 . 1 . 1 26 26 GLY N N 15 108.471 0.117 . 1 . . . . . 26 GLY N . 27890 1 72 . 1 . 1 27 27 THR H H 1 7.899 0.003 . 1 . . . . . 27 THR H . 27890 1 73 . 1 . 1 27 27 THR CA C 13 61.414 0.137 . 1 . . . . . 27 THR CA . 27890 1 74 . 1 . 1 27 27 THR N N 15 108.506 0.000 . 1 . . . . . 27 THR N . 27890 1 75 . 1 . 1 28 28 THR H H 1 7.444 0.005 . 1 . . . . . 28 THR H . 27890 1 76 . 1 . 1 28 28 THR CA C 13 60.448 0.067 . 1 . . . . . 28 THR CA . 27890 1 77 . 1 . 1 28 28 THR N N 15 115.134 0.025 . 1 . . . . . 28 THR N . 27890 1 78 . 1 . 1 29 29 ALA H H 1 8.199 0.000 . 1 . . . . . 29 ALA H . 27890 1 79 . 1 . 1 29 29 ALA CA C 13 51.151 0.027 . 1 . . . . . 29 ALA CA . 27890 1 80 . 1 . 1 29 29 ALA N N 15 126.632 0.032 . 1 . . . . . 29 ALA N . 27890 1 81 . 1 . 1 30 30 ALA H H 1 8.620 0.001 . 1 . . . . . 30 ALA H . 27890 1 82 . 1 . 1 30 30 ALA CA C 13 52.548 0.176 . 1 . . . . . 30 ALA CA . 27890 1 83 . 1 . 1 30 30 ALA N N 15 123.196 0.123 . 1 . . . . . 30 ALA N . 27890 1 84 . 1 . 1 31 31 ILE H H 1 8.409 0.002 . 1 . . . . . 31 ILE H . 27890 1 85 . 1 . 1 31 31 ILE CA C 13 61.036 0.065 . 1 . . . . . 31 ILE CA . 27890 1 86 . 1 . 1 31 31 ILE N N 15 123.962 0.019 . 1 . . . . . 31 ILE N . 27890 1 87 . 1 . 1 32 32 GLU H H 1 8.537 0.036 . 1 . . . . . 32 GLU H . 27890 1 88 . 1 . 1 32 32 GLU CA C 13 54.168 0.007 . 1 . . . . . 32 GLU CA . 27890 1 89 . 1 . 1 32 32 GLU N N 15 122.993 0.111 . 1 . . . . . 32 GLU N . 27890 1 90 . 1 . 1 33 33 TYR H H 1 8.786 0.008 . 1 . . . . . 33 TYR H . 27890 1 91 . 1 . 1 33 33 TYR CA C 13 60.339 0.173 . 1 . . . . . 33 TYR CA . 27890 1 92 . 1 . 1 33 33 TYR N N 15 124.864 0.065 . 1 . . . . . 33 TYR N . 27890 1 93 . 1 . 1 34 34 ARG H H 1 8.751 0.007 . 1 . . . . . 34 ARG H . 27890 1 94 . 1 . 1 34 34 ARG CA C 13 57.940 0.011 . 1 . . . . . 34 ARG CA . 27890 1 95 . 1 . 1 34 34 ARG N N 15 124.926 0.077 . 1 . . . . . 34 ARG N . 27890 1 96 . 1 . 1 35 35 ALA H H 1 8.024 0.000 . 1 . . . . . 35 ALA H . 27890 1 97 . 1 . 1 35 35 ALA CA C 13 55.107 0.140 . 1 . . . . . 35 ALA CA . 27890 1 98 . 1 . 1 35 35 ALA N N 15 115.643 0.007 . 1 . . . . . 35 ALA N . 27890 1 99 . 1 . 1 36 36 ASP H H 1 8.343 0.008 . 1 . . . . . 36 ASP H . 27890 1 100 . 1 . 1 36 36 ASP CA C 13 53.024 0.091 . 1 . . . . . 36 ASP CA . 27890 1 101 . 1 . 1 36 36 ASP N N 15 112.304 0.032 . 1 . . . . . 36 ASP N . 27890 1 102 . 1 . 1 37 37 GLU H H 1 7.285 0.005 . 1 . . . . . 37 GLU H . 27890 1 103 . 1 . 1 37 37 GLU CA C 13 56.311 0.004 . 1 . . . . . 37 GLU CA . 27890 1 104 . 1 . 1 37 37 GLU N N 15 121.022 0.070 . 1 . . . . . 37 GLU N . 27890 1 105 . 1 . 1 38 38 ARG H H 1 8.129 0.003 . 1 . . . . . 38 ARG H . 27890 1 106 . 1 . 1 38 38 ARG CA C 13 55.794 0.113 . 1 . . . . . 38 ARG CA . 27890 1 107 . 1 . 1 38 38 ARG N N 15 116.307 0.187 . 1 . . . . . 38 ARG N . 27890 1 108 . 1 . 1 39 39 PHE H H 1 9.100 0.010 . 1 . . . . . 39 PHE H . 27890 1 109 . 1 . 1 39 39 PHE CA C 13 56.672 0.091 . 1 . . . . . 39 PHE CA . 27890 1 110 . 1 . 1 39 39 PHE N N 15 122.522 0.160 . 1 . . . . . 39 PHE N . 27890 1 111 . 1 . 1 40 40 ALA H H 1 8.764 0.032 . 1 . . . . . 40 ALA H . 27890 1 112 . 1 . 1 40 40 ALA CA C 13 52.860 0.234 . 1 . . . . . 40 ALA CA . 27890 1 113 . 1 . 1 40 40 ALA N N 15 126.036 0.016 . 1 . . . . . 40 ALA N . 27890 1 114 . 1 . 1 42 42 CYS H H 1 10.517 0.007 . 1 . . . . . 42 CYS H . 27890 1 115 . 1 . 1 42 42 CYS CA C 13 61.232 0.023 . 1 . . . . . 42 CYS CA . 27890 1 116 . 1 . 1 42 42 CYS N N 15 118.718 0.434 . 1 . . . . . 42 CYS N . 27890 1 117 . 1 . 1 45 45 PHE H H 1 7.171 0.000 . 1 . . . . . 45 PHE H . 27890 1 118 . 1 . 1 45 45 PHE CA C 13 58.675 0.000 . 1 . . . . . 45 PHE CA . 27890 1 119 . 1 . 1 45 45 PHE N N 15 117.595 0.000 . 1 . . . . . 45 PHE N . 27890 1 120 . 1 . 1 46 46 LYS H H 1 7.126 0.000 . 1 . . . . . 46 LYS H . 27890 1 121 . 1 . 1 46 46 LYS CA C 13 59.198 0.142 . 1 . . . . . 46 LYS CA . 27890 1 122 . 1 . 1 46 46 LYS N N 15 119.325 0.000 . 1 . . . . . 46 LYS N . 27890 1 123 . 1 . 1 47 47 ALA H H 1 6.813 0.008 . 1 . . . . . 47 ALA H . 27890 1 124 . 1 . 1 47 47 ALA CA C 13 56.015 0.000 . 1 . . . . . 47 ALA CA . 27890 1 125 . 1 . 1 47 47 ALA N N 15 115.778 0.031 . 1 . . . . . 47 ALA N . 27890 1 126 . 1 . 1 48 48 PRO CA C 13 64.930 0.000 . 1 . . . . . 48 PRO CA . 27890 1 127 . 1 . 1 49 49 LEU H H 1 8.165 0.005 . 1 . . . . . 49 LEU H . 27890 1 128 . 1 . 1 49 49 LEU CA C 13 58.543 0.179 . 1 . . . . . 49 LEU CA . 27890 1 129 . 1 . 1 49 49 LEU N N 15 120.757 0.139 . 1 . . . . . 49 LEU N . 27890 1 130 . 1 . 1 50 50 VAL H H 1 7.276 0.064 . 1 . . . . . 50 VAL H . 27890 1 131 . 1 . 1 50 50 VAL CA C 13 67.021 0.018 . 1 . . . . . 50 VAL CA . 27890 1 132 . 1 . 1 50 50 VAL N N 15 118.896 0.072 . 1 . . . . . 50 VAL N . 27890 1 133 . 1 . 1 51 51 ALA H H 1 7.481 0.006 . 1 . . . . . 51 ALA H . 27890 1 134 . 1 . 1 51 51 ALA CA C 13 55.946 0.000 . 1 . . . . . 51 ALA CA . 27890 1 135 . 1 . 1 51 51 ALA N N 15 120.569 0.005 . 1 . . . . . 51 ALA N . 27890 1 136 . 1 . 1 52 52 ALA H H 1 8.037 0.000 . 1 . . . . . 52 ALA H . 27890 1 137 . 1 . 1 52 52 ALA CA C 13 55.460 0.070 . 1 . . . . . 52 ALA CA . 27890 1 138 . 1 . 1 52 52 ALA N N 15 121.835 0.000 . 1 . . . . . 52 ALA N . 27890 1 139 . 1 . 1 53 53 VAL H H 1 7.677 0.022 . 1 . . . . . 53 VAL H . 27890 1 140 . 1 . 1 53 53 VAL CA C 13 66.520 0.016 . 1 . . . . . 53 VAL CA . 27890 1 141 . 1 . 1 53 53 VAL N N 15 119.215 0.117 . 1 . . . . . 53 VAL N . 27890 1 142 . 1 . 1 54 54 LEU H H 1 8.627 0.016 . 1 . . . . . 54 LEU H . 27890 1 143 . 1 . 1 54 54 LEU CA C 13 57.177 0.064 . 1 . . . . . 54 LEU CA . 27890 1 144 . 1 . 1 54 54 LEU N N 15 119.494 0.004 . 1 . . . . . 54 LEU N . 27890 1 145 . 1 . 1 55 55 HIS H H 1 9.223 0.011 . 1 . . . . . 55 HIS H . 27890 1 146 . 1 . 1 55 55 HIS CA C 13 59.441 0.001 . 1 . . . . . 55 HIS CA . 27890 1 147 . 1 . 1 55 55 HIS N N 15 118.412 0.191 . 1 . . . . . 55 HIS N . 27890 1 148 . 1 . 1 56 56 GLN H H 1 7.500 0.009 . 1 . . . . . 56 GLN H . 27890 1 149 . 1 . 1 56 56 GLN CA C 13 56.457 0.017 . 1 . . . . . 56 GLN CA . 27890 1 150 . 1 . 1 56 56 GLN N N 15 113.395 0.013 . 1 . . . . . 56 GLN N . 27890 1 151 . 1 . 1 57 57 ASN H H 1 7.025 0.002 . 1 . . . . . 57 ASN H . 27890 1 152 . 1 . 1 57 57 ASN CA C 13 51.303 0.000 . 1 . . . . . 57 ASN CA . 27890 1 153 . 1 . 1 57 57 ASN N N 15 115.887 0.091 . 1 . . . . . 57 ASN N . 27890 1 154 . 1 . 1 58 58 PRO CA C 13 61.722 0.000 . 1 . . . . . 58 PRO CA . 27890 1 155 . 1 . 1 59 59 LEU H H 1 9.153 0.023 . 1 . . . . . 59 LEU H . 27890 1 156 . 1 . 1 59 59 LEU CA C 13 58.207 0.050 . 1 . . . . . 59 LEU CA . 27890 1 157 . 1 . 1 59 59 LEU N N 15 123.336 0.049 . 1 . . . . . 59 LEU N . 27890 1 158 . 1 . 1 60 60 THR H H 1 7.548 0.005 . 1 . . . . . 60 THR H . 27890 1 159 . 1 . 1 60 60 THR CA C 13 63.996 0.037 . 1 . . . . . 60 THR CA . 27890 1 160 . 1 . 1 60 60 THR N N 15 109.880 0.159 . 1 . . . . . 60 THR N . 27890 1 161 . 1 . 1 61 61 HIS H H 1 8.055 0.012 . 1 . . . . . 61 HIS H . 27890 1 162 . 1 . 1 61 61 HIS CA C 13 57.871 0.254 . 1 . . . . . 61 HIS CA . 27890 1 163 . 1 . 1 61 61 HIS N N 15 123.237 0.207 . 1 . . . . . 61 HIS N . 27890 1 164 . 1 . 1 62 62 LEU H H 1 7.572 0.005 . 1 . . . . . 62 LEU H . 27890 1 165 . 1 . 1 62 62 LEU CA C 13 56.957 0.012 . 1 . . . . . 62 LEU CA . 27890 1 166 . 1 . 1 62 62 LEU N N 15 113.811 0.127 . 1 . . . . . 62 LEU N . 27890 1 167 . 1 . 1 63 63 ASP H H 1 7.108 0.000 . 1 . . . . . 63 ASP H . 27890 1 168 . 1 . 1 63 63 ASP CA C 13 54.454 0.034 . 1 . . . . . 63 ASP CA . 27890 1 169 . 1 . 1 63 63 ASP N N 15 115.516 0.089 . 1 . . . . . 63 ASP N . 27890 1 170 . 1 . 1 64 64 LYS H H 1 7.311 0.081 . 1 . . . . . 64 LYS H . 27890 1 171 . 1 . 1 64 64 LYS CA C 13 57.473 0.052 . 1 . . . . . 64 LYS CA . 27890 1 172 . 1 . 1 64 64 LYS N N 15 123.523 0.242 . 1 . . . . . 64 LYS N . 27890 1 173 . 1 . 1 65 65 LEU H H 1 8.324 0.001 . 1 . . . . . 65 LEU H . 27890 1 174 . 1 . 1 65 65 LEU CA C 13 55.593 0.228 . 1 . . . . . 65 LEU CA . 27890 1 175 . 1 . 1 65 65 LEU N N 15 129.518 0.005 . 1 . . . . . 65 LEU N . 27890 1 176 . 1 . 1 66 66 ILE H H 1 9.007 0.010 . 1 . . . . . 66 ILE H . 27890 1 177 . 1 . 1 66 66 ILE CA C 13 58.588 0.171 . 1 . . . . . 66 ILE CA . 27890 1 178 . 1 . 1 66 66 ILE N N 15 131.818 0.082 . 1 . . . . . 66 ILE N . 27890 1 179 . 1 . 1 67 67 THR H H 1 8.009 0.000 . 1 . . . . . 67 THR H . 27890 1 180 . 1 . 1 67 67 THR CA C 13 60.094 0.248 . 1 . . . . . 67 THR CA . 27890 1 181 . 1 . 1 67 67 THR N N 15 117.764 0.013 . 1 . . . . . 67 THR N . 27890 1 182 . 1 . 1 68 68 TYR H H 1 8.344 0.001 . 1 . . . . . 68 TYR H . 27890 1 183 . 1 . 1 68 68 TYR CA C 13 56.095 0.224 . 1 . . . . . 68 TYR CA . 27890 1 184 . 1 . 1 68 68 TYR N N 15 120.351 0.015 . 1 . . . . . 68 TYR N . 27890 1 185 . 1 . 1 69 69 THR H H 1 9.312 0.007 . 1 . . . . . 69 THR H . 27890 1 186 . 1 . 1 69 69 THR CA C 13 59.982 0.014 . 1 . . . . . 69 THR CA . 27890 1 187 . 1 . 1 69 69 THR N N 15 109.602 0.145 . 1 . . . . . 69 THR N . 27890 1 188 . 1 . 1 70 70 SER H H 1 9.041 0.004 . 1 . . . . . 70 SER H . 27890 1 189 . 1 . 1 70 70 SER CA C 13 62.092 0.254 . 1 . . . . . 70 SER CA . 27890 1 190 . 1 . 1 70 70 SER N N 15 116.272 0.033 . 1 . . . . . 70 SER N . 27890 1 191 . 1 . 1 71 71 ASP H H 1 7.840 0.005 . 1 . . . . . 71 ASP H . 27890 1 192 . 1 . 1 71 71 ASP CA C 13 56.246 0.000 . 1 . . . . . 71 ASP CA . 27890 1 193 . 1 . 1 71 71 ASP N N 15 120.799 0.082 . 1 . . . . . 71 ASP N . 27890 1 194 . 1 . 1 72 72 ASP CA C 13 55.882 0.000 . 1 . . . . . 72 ASP CA . 27890 1 195 . 1 . 1 73 73 ILE H H 1 7.330 0.036 . 1 . . . . . 73 ILE H . 27890 1 196 . 1 . 1 73 73 ILE CA C 13 60.963 0.054 . 1 . . . . . 73 ILE CA . 27890 1 197 . 1 . 1 73 73 ILE N N 15 120.162 0.028 . 1 . . . . . 73 ILE N . 27890 1 198 . 1 . 1 74 74 ARG H H 1 8.222 0.000 . 1 . . . . . 74 ARG H . 27890 1 199 . 1 . 1 74 74 ARG CA C 13 54.908 0.000 . 1 . . . . . 74 ARG CA . 27890 1 200 . 1 . 1 74 74 ARG N N 15 127.858 0.000 . 1 . . . . . 74 ARG N . 27890 1 201 . 1 . 1 75 75 SER H H 1 7.614 0.000 . 1 . . . . . 75 SER H . 27890 1 202 . 1 . 1 75 75 SER CA C 13 56.768 0.000 . 1 . . . . . 75 SER CA . 27890 1 203 . 1 . 1 75 75 SER N N 15 112.853 0.000 . 1 . . . . . 75 SER N . 27890 1 204 . 1 . 1 81 81 GLN CA C 13 58.547 0.163 . 1 . . . . . 81 GLN CA . 27890 1 205 . 1 . 1 82 82 GLN H H 1 7.490 0.046 . 1 . . . . . 82 GLN H . 27890 1 206 . 1 . 1 82 82 GLN CA C 13 56.462 0.011 . 1 . . . . . 82 GLN CA . 27890 1 207 . 1 . 1 82 82 GLN N N 15 115.936 0.116 . 1 . . . . . 82 GLN N . 27890 1 208 . 1 . 1 83 83 HIS H H 1 6.907 0.019 . 1 . . . . . 83 HIS H . 27890 1 209 . 1 . 1 83 83 HIS CA C 13 55.501 0.044 . 1 . . . . . 83 HIS CA . 27890 1 210 . 1 . 1 83 83 HIS N N 15 114.978 0.040 . 1 . . . . . 83 HIS N . 27890 1 211 . 1 . 1 84 84 VAL H H 1 7.180 0.001 . 1 . . . . . 84 VAL H . 27890 1 212 . 1 . 1 84 84 VAL CA C 13 65.346 0.034 . 1 . . . . . 84 VAL CA . 27890 1 213 . 1 . 1 84 84 VAL N N 15 121.037 0.094 . 1 . . . . . 84 VAL N . 27890 1 214 . 1 . 1 85 85 GLN H H 1 8.424 0.000 . 1 . . . . . 85 GLN H . 27890 1 215 . 1 . 1 85 85 GLN CA C 13 58.154 0.000 . 1 . . . . . 85 GLN CA . 27890 1 216 . 1 . 1 85 85 GLN N N 15 115.169 0.042 . 1 . . . . . 85 GLN N . 27890 1 217 . 1 . 1 86 86 THR H H 1 7.194 0.000 . 1 . . . . . 86 THR H . 27890 1 218 . 1 . 1 86 86 THR CA C 13 62.359 0.022 . 1 . . . . . 86 THR CA . 27890 1 219 . 1 . 1 86 86 THR N N 15 106.802 0.000 . 1 . . . . . 86 THR N . 27890 1 220 . 1 . 1 87 87 GLY H H 1 8.036 0.011 . 1 . . . . . 87 GLY H . 27890 1 221 . 1 . 1 87 87 GLY CA C 13 45.419 0.046 . 1 . . . . . 87 GLY CA . 27890 1 222 . 1 . 1 87 87 GLY N N 15 112.375 0.111 . 1 . . . . . 87 GLY N . 27890 1 223 . 1 . 1 88 88 MET H H 1 8.670 0.007 . 1 . . . . . 88 MET H . 27890 1 224 . 1 . 1 88 88 MET CA C 13 55.121 0.143 . 1 . . . . . 88 MET CA . 27890 1 225 . 1 . 1 88 88 MET N N 15 116.659 0.084 . 1 . . . . . 88 MET N . 27890 1 226 . 1 . 1 89 89 THR H H 1 8.721 0.002 . 1 . . . . . 89 THR H . 27890 1 227 . 1 . 1 89 89 THR CA C 13 60.233 0.000 . 1 . . . . . 89 THR CA . 27890 1 228 . 1 . 1 89 89 THR N N 15 113.700 0.042 . 1 . . . . . 89 THR N . 27890 1 229 . 1 . 1 90 90 ILE H H 1 8.203 0.000 . 1 . . . . . 90 ILE H . 27890 1 230 . 1 . 1 90 90 ILE CA C 13 62.968 0.000 . 1 . . . . . 90 ILE CA . 27890 1 231 . 1 . 1 90 90 ILE N N 15 121.689 0.000 . 1 . . . . . 90 ILE N . 27890 1 232 . 1 . 1 91 91 GLY H H 1 9.978 0.000 . 1 . . . . . 91 GLY H . 27890 1 233 . 1 . 1 91 91 GLY CA C 13 48.231 0.050 . 1 . . . . . 91 GLY CA . 27890 1 234 . 1 . 1 91 91 GLY N N 15 109.727 0.000 . 1 . . . . . 91 GLY N . 27890 1 235 . 1 . 1 92 92 GLN H H 1 7.852 0.000 . 1 . . . . . 92 GLN H . 27890 1 236 . 1 . 1 92 92 GLN CA C 13 58.700 0.102 . 1 . . . . . 92 GLN CA . 27890 1 237 . 1 . 1 92 92 GLN N N 15 121.996 0.102 . 1 . . . . . 92 GLN N . 27890 1 238 . 1 . 1 93 93 LEU H H 1 8.910 0.012 . 1 . . . . . 93 LEU H . 27890 1 239 . 1 . 1 93 93 LEU CA C 13 58.194 0.000 . 1 . . . . . 93 LEU CA . 27890 1 240 . 1 . 1 93 93 LEU N N 15 123.614 0.069 . 1 . . . . . 93 LEU N . 27890 1 241 . 1 . 1 94 94 CYS H H 1 8.216 0.000 . 1 . . . . . 94 CYS H . 27890 1 242 . 1 . 1 94 94 CYS CA C 13 63.795 0.038 . 1 . . . . . 94 CYS CA . 27890 1 243 . 1 . 1 94 94 CYS N N 15 120.138 0.000 . 1 . . . . . 94 CYS N . 27890 1 244 . 1 . 1 95 95 ASP H H 1 6.850 0.007 . 1 . . . . . 95 ASP H . 27890 1 245 . 1 . 1 95 95 ASP CA C 13 56.799 0.118 . 1 . . . . . 95 ASP CA . 27890 1 246 . 1 . 1 95 95 ASP N N 15 118.937 0.089 . 1 . . . . . 95 ASP N . 27890 1 247 . 1 . 1 96 96 ALA H H 1 7.827 0.002 . 1 . . . . . 96 ALA H . 27890 1 248 . 1 . 1 96 96 ALA CA C 13 55.477 0.000 . 1 . . . . . 96 ALA CA . 27890 1 249 . 1 . 1 96 96 ALA N N 15 118.820 0.125 . 1 . . . . . 96 ALA N . 27890 1 250 . 1 . 1 97 97 ALA H H 1 8.676 0.050 . 1 . . . . . 97 ALA H . 27890 1 251 . 1 . 1 97 97 ALA CA C 13 55.228 0.036 . 1 . . . . . 97 ALA CA . 27890 1 252 . 1 . 1 97 97 ALA N N 15 121.710 0.206 . 1 . . . . . 97 ALA N . 27890 1 253 . 1 . 1 99 99 ARG H H 1 9.036 0.000 . 1 . . . . . 99 ARG H . 27890 1 254 . 1 . 1 99 99 ARG CA C 13 60.209 0.000 . 1 . . . . . 99 ARG CA . 27890 1 255 . 1 . 1 99 99 ARG N N 15 114.615 0.000 . 1 . . . . . 99 ARG N . 27890 1 256 . 1 . 1 107 107 ASN H H 1 7.992 0.000 . 1 . . . . . 107 ASN H . 27890 1 257 . 1 . 1 107 107 ASN CA C 13 55.864 0.000 . 1 . . . . . 107 ASN CA . 27890 1 258 . 1 . 1 107 107 ASN N N 15 120.233 0.000 . 1 . . . . . 107 ASN N . 27890 1 259 . 1 . 1 108 108 LEU H H 1 8.709 0.000 . 1 . . . . . 108 LEU H . 27890 1 260 . 1 . 1 108 108 LEU CA C 13 57.775 0.000 . 1 . . . . . 108 LEU CA . 27890 1 261 . 1 . 1 108 108 LEU N N 15 123.783 0.000 . 1 . . . . . 108 LEU N . 27890 1 262 . 1 . 1 109 109 LEU H H 1 8.030 0.000 . 1 . . . . . 109 LEU H . 27890 1 263 . 1 . 1 109 109 LEU CA C 13 57.728 0.000 . 1 . . . . . 109 LEU CA . 27890 1 264 . 1 . 1 109 109 LEU N N 15 122.795 0.000 . 1 . . . . . 109 LEU N . 27890 1 265 . 1 . 1 110 110 LEU H H 1 8.480 0.000 . 1 . . . . . 110 LEU H . 27890 1 266 . 1 . 1 110 110 LEU CA C 13 58.667 0.085 . 1 . . . . . 110 LEU CA . 27890 1 267 . 1 . 1 110 110 LEU N N 15 121.880 0.000 . 1 . . . . . 110 LEU N . 27890 1 268 . 1 . 1 111 111 ALA H H 1 7.542 0.008 . 1 . . . . . 111 ALA H . 27890 1 269 . 1 . 1 111 111 ALA CA C 13 54.024 0.009 . 1 . . . . . 111 ALA CA . 27890 1 270 . 1 . 1 111 111 ALA N N 15 120.082 0.141 . 1 . . . . . 111 ALA N . 27890 1 271 . 1 . 1 112 112 ASP H H 1 7.833 0.005 . 1 . . . . . 112 ASP H . 27890 1 272 . 1 . 1 112 112 ASP CA C 13 57.555 0.209 . 1 . . . . . 112 ASP CA . 27890 1 273 . 1 . 1 112 112 ASP N N 15 121.692 0.177 . 1 . . . . . 112 ASP N . 27890 1 274 . 1 . 1 113 113 LEU H H 1 7.977 0.000 . 1 . . . . . 113 LEU H . 27890 1 275 . 1 . 1 113 113 LEU CA C 13 56.907 0.505 . 1 . . . . . 113 LEU CA . 27890 1 276 . 1 . 1 113 113 LEU N N 15 118.400 0.226 . 1 . . . . . 113 LEU N . 27890 1 277 . 1 . 1 114 114 GLY H H 1 7.931 0.005 . 1 . . . . . 114 GLY H . 27890 1 278 . 1 . 1 114 114 GLY CA C 13 44.910 0.000 . 1 . . . . . 114 GLY CA . 27890 1 279 . 1 . 1 114 114 GLY N N 15 102.152 0.158 . 1 . . . . . 114 GLY N . 27890 1 280 . 1 . 1 115 115 GLY H H 1 7.933 0.000 . 1 . . . . . 115 GLY H . 27890 1 281 . 1 . 1 115 115 GLY CA C 13 44.766 0.000 . 1 . . . . . 115 GLY CA . 27890 1 282 . 1 . 1 115 115 GLY N N 15 109.653 0.000 . 1 . . . . . 115 GLY N . 27890 1 283 . 1 . 1 116 116 PRO CA C 13 64.292 0.000 . 1 . . . . . 116 PRO CA . 27890 1 284 . 1 . 1 117 117 GLY H H 1 8.911 0.012 . 1 . . . . . 117 GLY H . 27890 1 285 . 1 . 1 117 117 GLY CA C 13 45.888 0.105 . 1 . . . . . 117 GLY CA . 27890 1 286 . 1 . 1 117 117 GLY N N 15 113.423 0.152 . 1 . . . . . 117 GLY N . 27890 1 287 . 1 . 1 118 118 GLY H H 1 7.980 0.001 . 1 . . . . . 118 GLY H . 27890 1 288 . 1 . 1 118 118 GLY CA C 13 45.205 0.000 . 1 . . . . . 118 GLY CA . 27890 1 289 . 1 . 1 118 118 GLY N N 15 108.892 0.000 . 1 . . . . . 118 GLY N . 27890 1 290 . 1 . 1 119 119 GLY CA C 13 48.956 0.000 . 1 . . . . . 119 GLY CA . 27890 1 291 . 1 . 1 120 120 THR H H 1 8.434 0.018 . 1 . . . . . 120 THR H . 27890 1 292 . 1 . 1 120 120 THR CA C 13 66.336 0.107 . 1 . . . . . 120 THR CA . 27890 1 293 . 1 . 1 120 120 THR N N 15 113.904 0.101 . 1 . . . . . 120 THR N . 27890 1 294 . 1 . 1 121 121 ALA H H 1 7.662 0.001 . 1 . . . . . 121 ALA H . 27890 1 295 . 1 . 1 121 121 ALA CA C 13 54.954 0.099 . 1 . . . . . 121 ALA CA . 27890 1 296 . 1 . 1 121 121 ALA N N 15 127.511 0.060 . 1 . . . . . 121 ALA N . 27890 1 297 . 1 . 1 122 122 ALA H H 1 8.193 0.027 . 1 . . . . . 122 ALA H . 27890 1 298 . 1 . 1 122 122 ALA CA C 13 54.930 0.035 . 1 . . . . . 122 ALA CA . 27890 1 299 . 1 . 1 122 122 ALA N N 15 124.239 0.049 . 1 . . . . . 122 ALA N . 27890 1 300 . 1 . 1 123 123 PHE H H 1 8.937 0.013 . 1 . . . . . 123 PHE H . 27890 1 301 . 1 . 1 123 123 PHE CA C 13 61.782 0.000 . 1 . . . . . 123 PHE CA . 27890 1 302 . 1 . 1 123 123 PHE N N 15 121.406 0.000 . 1 . . . . . 123 PHE N . 27890 1 303 . 1 . 1 124 124 THR H H 1 8.276 0.000 . 1 . . . . . 124 THR H . 27890 1 304 . 1 . 1 124 124 THR CA C 13 68.572 0.000 . 1 . . . . . 124 THR CA . 27890 1 305 . 1 . 1 124 124 THR N N 15 118.926 0.000 . 1 . . . . . 124 THR N . 27890 1 306 . 1 . 1 125 125 GLY H H 1 8.401 0.000 . 1 . . . . . 125 GLY H . 27890 1 307 . 1 . 1 125 125 GLY CA C 13 46.968 0.002 . 1 . . . . . 125 GLY CA . 27890 1 308 . 1 . 1 125 125 GLY N N 15 108.083 0.000 . 1 . . . . . 125 GLY N . 27890 1 309 . 1 . 1 126 126 TYR H H 1 8.007 0.002 . 1 . . . . . 126 TYR H . 27890 1 310 . 1 . 1 126 126 TYR CA C 13 61.253 0.001 . 1 . . . . . 126 TYR CA . 27890 1 311 . 1 . 1 126 126 TYR N N 15 126.033 0.037 . 1 . . . . . 126 TYR N . 27890 1 312 . 1 . 1 127 127 LEU H H 1 7.558 0.006 . 1 . . . . . 127 LEU H . 27890 1 313 . 1 . 1 127 127 LEU CA C 13 58.805 0.289 . 1 . . . . . 127 LEU CA . 27890 1 314 . 1 . 1 127 127 LEU N N 15 120.498 0.030 . 1 . . . . . 127 LEU N . 27890 1 315 . 1 . 1 128 128 ARG H H 1 8.204 0.008 . 1 . . . . . 128 ARG H . 27890 1 316 . 1 . 1 128 128 ARG CA C 13 57.782 0.010 . 1 . . . . . 128 ARG CA . 27890 1 317 . 1 . 1 128 128 ARG N N 15 119.034 0.050 . 1 . . . . . 128 ARG N . 27890 1 318 . 1 . 1 129 129 SER H H 1 7.879 0.001 . 1 . . . . . 129 SER H . 27890 1 319 . 1 . 1 129 129 SER CA C 13 61.441 0.072 . 1 . . . . . 129 SER CA . 27890 1 320 . 1 . 1 129 129 SER N N 15 120.038 0.024 . 1 . . . . . 129 SER N . 27890 1 321 . 1 . 1 130 130 LEU H H 1 7.063 0.006 . 1 . . . . . 130 LEU H . 27890 1 322 . 1 . 1 130 130 LEU CA C 13 54.166 0.002 . 1 . . . . . 130 LEU CA . 27890 1 323 . 1 . 1 130 130 LEU N N 15 122.797 0.055 . 1 . . . . . 130 LEU N . 27890 1 324 . 1 . 1 131 131 GLY H H 1 7.749 0.004 . 1 . . . . . 131 GLY H . 27890 1 325 . 1 . 1 131 131 GLY CA C 13 44.994 0.030 . 1 . . . . . 131 GLY CA . 27890 1 326 . 1 . 1 131 131 GLY N N 15 107.719 0.056 . 1 . . . . . 131 GLY N . 27890 1 327 . 1 . 1 132 132 ASP H H 1 7.466 0.002 . 1 . . . . . 132 ASP H . 27890 1 328 . 1 . 1 132 132 ASP CA C 13 52.648 0.054 . 1 . . . . . 132 ASP CA . 27890 1 329 . 1 . 1 132 132 ASP N N 15 120.771 0.004 . 1 . . . . . 132 ASP N . 27890 1 330 . 1 . 1 133 133 THR H H 1 8.110 0.008 . 1 . . . . . 133 THR H . 27890 1 331 . 1 . 1 133 133 THR CA C 13 61.536 0.015 . 1 . . . . . 133 THR CA . 27890 1 332 . 1 . 1 133 133 THR N N 15 115.897 0.092 . 1 . . . . . 133 THR N . 27890 1 333 . 1 . 1 134 134 VAL H H 1 8.736 0.005 . 1 . . . . . 134 VAL H . 27890 1 334 . 1 . 1 134 134 VAL CA C 13 63.554 0.000 . 1 . . . . . 134 VAL CA . 27890 1 335 . 1 . 1 134 134 VAL N N 15 123.514 0.045 . 1 . . . . . 134 VAL N . 27890 1 336 . 1 . 1 135 135 SER H H 1 9.676 0.000 . 1 . . . . . 135 SER H . 27890 1 337 . 1 . 1 135 135 SER CA C 13 59.922 0.000 . 1 . . . . . 135 SER CA . 27890 1 338 . 1 . 1 135 135 SER N N 15 123.648 0.000 . 1 . . . . . 135 SER N . 27890 1 339 . 1 . 1 136 136 ARG H H 1 9.017 0.000 . 1 . . . . . 136 ARG H . 27890 1 340 . 1 . 1 136 136 ARG CA C 13 56.047 0.020 . 1 . . . . . 136 ARG CA . 27890 1 341 . 1 . 1 136 136 ARG N N 15 117.614 0.000 . 1 . . . . . 136 ARG N . 27890 1 342 . 1 . 1 137 137 LEU H H 1 7.473 0.002 . 1 . . . . . 137 LEU H . 27890 1 343 . 1 . 1 137 137 LEU CA C 13 54.184 0.051 . 1 . . . . . 137 LEU CA . 27890 1 344 . 1 . 1 137 137 LEU N N 15 122.201 0.080 . 1 . . . . . 137 LEU N . 27890 1 345 . 1 . 1 138 138 ASP H H 1 9.417 0.000 . 1 . . . . . 138 ASP H . 27890 1 346 . 1 . 1 138 138 ASP N N 15 126.217 0.000 . 1 . . . . . 138 ASP N . 27890 1 347 . 1 . 1 139 139 ALA H H 1 8.511 0.066 . 1 . . . . . 139 ALA H . 27890 1 348 . 1 . 1 139 139 ALA CA C 13 50.540 0.170 . 1 . . . . . 139 ALA CA . 27890 1 349 . 1 . 1 139 139 ALA N N 15 127.516 0.152 . 1 . . . . . 139 ALA N . 27890 1 350 . 1 . 1 140 140 GLU H H 1 7.524 0.002 . 1 . . . . . 140 GLU H . 27890 1 351 . 1 . 1 140 140 GLU CA C 13 53.901 0.000 . 1 . . . . . 140 GLU CA . 27890 1 352 . 1 . 1 140 140 GLU N N 15 113.173 0.061 . 1 . . . . . 140 GLU N . 27890 1 353 . 1 . 1 141 141 GLU H H 1 9.119 0.000 . 1 . . . . . 141 GLU H . 27890 1 354 . 1 . 1 141 141 GLU CA C 13 56.522 0.000 . 1 . . . . . 141 GLU CA . 27890 1 355 . 1 . 1 141 141 GLU N N 15 120.546 0.000 . 1 . . . . . 141 GLU N . 27890 1 356 . 1 . 1 143 143 GLU H H 1 8.379 0.000 . 1 . . . . . 143 GLU H . 27890 1 357 . 1 . 1 143 143 GLU CA C 13 61.696 0.039 . 1 . . . . . 143 GLU CA . 27890 1 358 . 1 . 1 143 143 GLU N N 15 127.375 0.243 . 1 . . . . . 143 GLU N . 27890 1 359 . 1 . 1 144 144 LEU H H 1 7.881 0.117 . 1 . . . . . 144 LEU H . 27890 1 360 . 1 . 1 144 144 LEU CA C 13 58.118 0.193 . 1 . . . . . 144 LEU CA . 27890 1 361 . 1 . 1 144 144 LEU N N 15 117.312 0.163 . 1 . . . . . 144 LEU N . 27890 1 362 . 1 . 1 147 147 ASP H H 1 9.302 0.000 . 1 . . . . . 147 ASP H . 27890 1 363 . 1 . 1 147 147 ASP CA C 13 54.186 0.000 . 1 . . . . . 147 ASP CA . 27890 1 364 . 1 . 1 147 147 ASP N N 15 123.422 0.000 . 1 . . . . . 147 ASP N . 27890 1 365 . 1 . 1 149 149 PRO CA C 13 63.535 0.000 . 1 . . . . . 149 PRO CA . 27890 1 366 . 1 . 1 150 150 GLY H H 1 8.548 0.004 . 1 . . . . . 150 GLY H . 27890 1 367 . 1 . 1 150 150 GLY CA C 13 45.185 0.045 . 1 . . . . . 150 GLY CA . 27890 1 368 . 1 . 1 150 150 GLY N N 15 113.415 0.000 . 1 . . . . . 150 GLY N . 27890 1 369 . 1 . 1 151 151 ASP H H 1 7.063 0.003 . 1 . . . . . 151 ASP H . 27890 1 370 . 1 . 1 151 151 ASP CA C 13 53.577 0.052 . 1 . . . . . 151 ASP CA . 27890 1 371 . 1 . 1 151 151 ASP N N 15 122.605 0.016 . 1 . . . . . 151 ASP N . 27890 1 372 . 1 . 1 152 152 GLU H H 1 8.782 0.007 . 1 . . . . . 152 GLU H . 27890 1 373 . 1 . 1 152 152 GLU CA C 13 57.474 0.000 . 1 . . . . . 152 GLU CA . 27890 1 374 . 1 . 1 152 152 GLU N N 15 126.429 0.094 . 1 . . . . . 152 GLU N . 27890 1 375 . 1 . 1 153 153 ARG H H 1 8.604 0.000 . 1 . . . . . 153 ARG H . 27890 1 376 . 1 . 1 153 153 ARG CA C 13 57.745 0.000 . 1 . . . . . 153 ARG CA . 27890 1 377 . 1 . 1 153 153 ARG N N 15 123.187 0.000 . 1 . . . . . 153 ARG N . 27890 1 378 . 1 . 1 155 155 THR H H 1 7.424 0.000 . 1 . . . . . 155 THR H . 27890 1 379 . 1 . 1 155 155 THR CA C 13 60.246 0.027 . 1 . . . . . 155 THR CA . 27890 1 380 . 1 . 1 155 155 THR N N 15 106.495 0.000 . 1 . . . . . 155 THR N . 27890 1 381 . 1 . 1 156 156 THR H H 1 8.275 0.004 . 1 . . . . . 156 THR H . 27890 1 382 . 1 . 1 156 156 THR CA C 13 58.228 0.000 . 1 . . . . . 156 THR CA . 27890 1 383 . 1 . 1 156 156 THR N N 15 114.970 0.083 . 1 . . . . . 156 THR N . 27890 1 384 . 1 . 1 157 157 THR H H 1 8.617 0.000 . 1 . . . . . 157 THR H . 27890 1 385 . 1 . 1 157 157 THR CA C 13 57.750 0.000 . 1 . . . . . 157 THR CA . 27890 1 386 . 1 . 1 157 157 THR N N 15 112.170 0.000 . 1 . . . . . 157 THR N . 27890 1 387 . 1 . 1 158 158 PRO CA C 13 66.031 0.000 . 1 . . . . . 158 PRO CA . 27890 1 388 . 1 . 1 159 159 HIS H H 1 8.332 0.005 . 1 . . . . . 159 HIS H . 27890 1 389 . 1 . 1 159 159 HIS CA C 13 55.826 0.000 . 1 . . . . . 159 HIS CA . 27890 1 390 . 1 . 1 159 159 HIS N N 15 112.929 0.159 . 1 . . . . . 159 HIS N . 27890 1 391 . 1 . 1 160 160 ALA H H 1 8.182 0.000 . 1 . . . . . 160 ALA H . 27890 1 392 . 1 . 1 160 160 ALA CA C 13 55.224 0.150 . 1 . . . . . 160 ALA CA . 27890 1 393 . 1 . 1 160 160 ALA N N 15 121.316 0.000 . 1 . . . . . 160 ALA N . 27890 1 394 . 1 . 1 161 161 ILE H H 1 8.353 0.017 . 1 . . . . . 161 ILE H . 27890 1 395 . 1 . 1 161 161 ILE CA C 13 61.839 0.141 . 1 . . . . . 161 ILE CA . 27890 1 396 . 1 . 1 161 161 ILE N N 15 117.600 0.227 . 1 . . . . . 161 ILE N . 27890 1 397 . 1 . 1 162 162 ALA H H 1 7.866 0.012 . 1 . . . . . 162 ALA H . 27890 1 398 . 1 . 1 162 162 ALA CA C 13 55.205 0.005 . 1 . . . . . 162 ALA CA . 27890 1 399 . 1 . 1 162 162 ALA N N 15 125.394 0.215 . 1 . . . . . 162 ALA N . 27890 1 400 . 1 . 1 163 163 LEU H H 1 7.452 0.007 . 1 . . . . . 163 LEU H . 27890 1 401 . 1 . 1 163 163 LEU CA C 13 57.820 0.209 . 1 . . . . . 163 LEU CA . 27890 1 402 . 1 . 1 163 163 LEU N N 15 116.990 0.092 . 1 . . . . . 163 LEU N . 27890 1 403 . 1 . 1 164 164 VAL H H 1 7.781 0.001 . 1 . . . . . 164 VAL H . 27890 1 404 . 1 . 1 164 164 VAL CA C 13 67.549 0.027 . 1 . . . . . 164 VAL CA . 27890 1 405 . 1 . 1 164 164 VAL N N 15 122.345 0.053 . 1 . . . . . 164 VAL N . 27890 1 406 . 1 . 1 165 165 LEU H H 1 8.600 0.004 . 1 . . . . . 165 LEU H . 27890 1 407 . 1 . 1 165 165 LEU CA C 13 57.942 0.040 . 1 . . . . . 165 LEU CA . 27890 1 408 . 1 . 1 165 165 LEU N N 15 120.944 0.084 . 1 . . . . . 165 LEU N . 27890 1 409 . 1 . 1 166 166 GLN H H 1 8.757 0.002 . 1 . . . . . 166 GLN H . 27890 1 410 . 1 . 1 166 166 GLN CA C 13 60.478 0.023 . 1 . . . . . 166 GLN CA . 27890 1 411 . 1 . 1 166 166 GLN N N 15 117.938 0.088 . 1 . . . . . 166 GLN N . 27890 1 412 . 1 . 1 167 167 GLN H H 1 7.561 0.001 . 1 . . . . . 167 GLN H . 27890 1 413 . 1 . 1 167 167 GLN CA C 13 59.690 0.060 . 1 . . . . . 167 GLN CA . 27890 1 414 . 1 . 1 167 167 GLN N N 15 118.214 0.006 . 1 . . . . . 167 GLN N . 27890 1 415 . 1 . 1 168 168 LEU H H 1 7.760 0.005 . 1 . . . . . 168 LEU H . 27890 1 416 . 1 . 1 168 168 LEU CA C 13 57.791 0.000 . 1 . . . . . 168 LEU CA . 27890 1 417 . 1 . 1 168 168 LEU N N 15 114.832 0.237 . 1 . . . . . 168 LEU N . 27890 1 418 . 1 . 1 169 169 VAL H H 1 8.027 0.000 . 1 . . . . . 169 VAL H . 27890 1 419 . 1 . 1 169 169 VAL CA C 13 64.740 0.000 . 1 . . . . . 169 VAL CA . 27890 1 420 . 1 . 1 169 169 VAL N N 15 114.802 0.000 . 1 . . . . . 169 VAL N . 27890 1 421 . 1 . 1 170 170 LEU H H 1 7.697 0.000 . 1 . . . . . 170 LEU H . 27890 1 422 . 1 . 1 170 170 LEU CA C 13 54.282 0.000 . 1 . . . . . 170 LEU CA . 27890 1 423 . 1 . 1 170 170 LEU N N 15 116.977 0.000 . 1 . . . . . 170 LEU N . 27890 1 424 . 1 . 1 171 171 GLY H H 1 7.331 0.000 . 1 . . . . . 171 GLY H . 27890 1 425 . 1 . 1 171 171 GLY CA C 13 44.492 0.024 . 1 . . . . . 171 GLY CA . 27890 1 426 . 1 . 1 171 171 GLY N N 15 109.896 0.000 . 1 . . . . . 171 GLY N . 27890 1 427 . 1 . 1 172 172 ASN H H 1 8.639 0.005 . 1 . . . . . 172 ASN H . 27890 1 428 . 1 . 1 172 172 ASN CA C 13 52.240 0.024 . 1 . . . . . 172 ASN CA . 27890 1 429 . 1 . 1 172 172 ASN N N 15 118.858 0.127 . 1 . . . . . 172 ASN N . 27890 1 430 . 1 . 1 173 173 ALA H H 1 7.208 0.001 . 1 . . . . . 173 ALA H . 27890 1 431 . 1 . 1 173 173 ALA CA C 13 55.289 0.160 . 1 . . . . . 173 ALA CA . 27890 1 432 . 1 . 1 173 173 ALA N N 15 122.705 0.061 . 1 . . . . . 173 ALA N . 27890 1 433 . 1 . 1 174 174 LEU H H 1 9.298 0.002 . 1 . . . . . 174 LEU H . 27890 1 434 . 1 . 1 174 174 LEU CA C 13 50.736 0.000 . 1 . . . . . 174 LEU CA . 27890 1 435 . 1 . 1 174 174 LEU N N 15 118.668 0.086 . 1 . . . . . 174 LEU N . 27890 1 436 . 1 . 1 176 176 PRO CA C 13 66.464 0.000 . 1 . . . . . 176 PRO CA . 27890 1 437 . 1 . 1 177 177 ASP H H 1 8.740 0.008 . 1 . . . . . 177 ASP H . 27890 1 438 . 1 . 1 177 177 ASP CA C 13 56.368 0.000 . 1 . . . . . 177 ASP CA . 27890 1 439 . 1 . 1 177 177 ASP N N 15 117.172 0.040 . 1 . . . . . 177 ASP N . 27890 1 440 . 1 . 1 178 178 LYS H H 1 7.792 0.000 . 1 . . . . . 178 LYS H . 27890 1 441 . 1 . 1 178 178 LYS CA C 13 59.476 0.000 . 1 . . . . . 178 LYS CA . 27890 1 442 . 1 . 1 178 178 LYS N N 15 122.507 0.000 . 1 . . . . . 178 LYS N . 27890 1 443 . 1 . 1 179 179 ARG H H 1 8.738 0.000 . 1 . . . . . 179 ARG H . 27890 1 444 . 1 . 1 179 179 ARG CA C 13 59.657 0.045 . 1 . . . . . 179 ARG CA . 27890 1 445 . 1 . 1 179 179 ARG N N 15 121.429 0.000 . 1 . . . . . 179 ARG N . 27890 1 446 . 1 . 1 180 180 ALA H H 1 7.882 0.002 . 1 . . . . . 180 ALA H . 27890 1 447 . 1 . 1 180 180 ALA CA C 13 54.748 0.006 . 1 . . . . . 180 ALA CA . 27890 1 448 . 1 . 1 180 180 ALA N N 15 121.173 0.012 . 1 . . . . . 180 ALA N . 27890 1 449 . 1 . 1 181 181 LEU H H 1 6.822 0.005 . 1 . . . . . 181 LEU H . 27890 1 450 . 1 . 1 181 181 LEU CA C 13 57.032 0.013 . 1 . . . . . 181 LEU CA . 27890 1 451 . 1 . 1 181 181 LEU N N 15 119.064 0.034 . 1 . . . . . 181 LEU N . 27890 1 452 . 1 . 1 182 182 LEU H H 1 6.872 0.020 . 1 . . . . . 182 LEU H . 27890 1 453 . 1 . 1 182 182 LEU CA C 13 58.663 0.000 . 1 . . . . . 182 LEU CA . 27890 1 454 . 1 . 1 182 182 LEU N N 15 117.692 0.020 . 1 . . . . . 182 LEU N . 27890 1 455 . 1 . 1 183 183 THR H H 1 8.150 0.000 . 1 . . . . . 183 THR H . 27890 1 456 . 1 . 1 183 183 THR CA C 13 66.988 0.000 . 1 . . . . . 183 THR CA . 27890 1 457 . 1 . 1 183 183 THR N N 15 112.041 0.000 . 1 . . . . . 183 THR N . 27890 1 458 . 1 . 1 184 184 ASP H H 1 7.615 0.000 . 1 . . . . . 184 ASP H . 27890 1 459 . 1 . 1 184 184 ASP CA C 13 57.626 0.000 . 1 . . . . . 184 ASP CA . 27890 1 460 . 1 . 1 184 184 ASP N N 15 122.121 0.000 . 1 . . . . . 184 ASP N . 27890 1 461 . 1 . 1 185 185 TRP H H 1 7.981 0.000 . 1 . . . . . 185 TRP H . 27890 1 462 . 1 . 1 185 185 TRP CA C 13 61.880 0.000 . 1 . . . . . 185 TRP CA . 27890 1 463 . 1 . 1 185 185 TRP N N 15 118.098 0.000 . 1 . . . . . 185 TRP N . 27890 1 464 . 1 . 1 186 186 MET H H 1 7.971 0.000 . 1 . . . . . 186 MET H . 27890 1 465 . 1 . 1 186 186 MET CA C 13 60.010 0.000 . 1 . . . . . 186 MET CA . 27890 1 466 . 1 . 1 186 186 MET N N 15 114.568 0.000 . 1 . . . . . 186 MET N . 27890 1 467 . 1 . 1 187 187 ALA H H 1 8.994 0.029 . 1 . . . . . 187 ALA H . 27890 1 468 . 1 . 1 187 187 ALA CA C 13 55.118 0.032 . 1 . . . . . 187 ALA CA . 27890 1 469 . 1 . 1 187 187 ALA N N 15 124.722 0.499 . 1 . . . . . 187 ALA N . 27890 1 470 . 1 . 1 188 188 ARG H H 1 7.533 0.000 . 1 . . . . . 188 ARG H . 27890 1 471 . 1 . 1 188 188 ARG CA C 13 55.224 0.006 . 1 . . . . . 188 ARG CA . 27890 1 472 . 1 . 1 188 188 ARG N N 15 115.961 0.000 . 1 . . . . . 188 ARG N . 27890 1 473 . 1 . 1 189 189 ASN H H 1 7.358 0.057 . 1 . . . . . 189 ASN H . 27890 1 474 . 1 . 1 189 189 ASN CA C 13 55.481 0.009 . 1 . . . . . 189 ASN CA . 27890 1 475 . 1 . 1 189 189 ASN N N 15 120.272 0.097 . 1 . . . . . 189 ASN N . 27890 1 476 . 1 . 1 192 192 GLY H H 1 8.663 0.000 . 1 . . . . . 192 GLY H . 27890 1 477 . 1 . 1 192 192 GLY CA C 13 46.543 0.000 . 1 . . . . . 192 GLY CA . 27890 1 478 . 1 . 1 192 192 GLY N N 15 112.971 0.000 . 1 . . . . . 192 GLY N . 27890 1 479 . 1 . 1 193 193 ALA H H 1 8.182 0.000 . 1 . . . . . 193 ALA H . 27890 1 480 . 1 . 1 193 193 ALA CA C 13 55.954 0.129 . 1 . . . . . 193 ALA CA . 27890 1 481 . 1 . 1 193 193 ALA N N 15 123.724 0.000 . 1 . . . . . 193 ALA N . 27890 1 482 . 1 . 1 194 194 LYS H H 1 8.307 0.001 . 1 . . . . . 194 LYS H . 27890 1 483 . 1 . 1 194 194 LYS CA C 13 55.230 0.069 . 1 . . . . . 194 LYS CA . 27890 1 484 . 1 . 1 194 194 LYS N N 15 112.152 0.120 . 1 . . . . . 194 LYS N . 27890 1 485 . 1 . 1 195 195 ARG H H 1 6.943 0.003 . 1 . . . . . 195 ARG H . 27890 1 486 . 1 . 1 195 195 ARG CA C 13 54.115 0.000 . 1 . . . . . 195 ARG CA . 27890 1 487 . 1 . 1 195 195 ARG N N 15 117.678 0.012 . 1 . . . . . 195 ARG N . 27890 1 488 . 1 . 1 196 196 ILE CA C 13 66.959 0.000 . 1 . . . . . 196 ILE CA . 27890 1 489 . 1 . 1 197 197 ARG H H 1 9.732 0.009 . 1 . . . . . 197 ARG H . 27890 1 490 . 1 . 1 197 197 ARG CA C 13 58.723 0.009 . 1 . . . . . 197 ARG CA . 27890 1 491 . 1 . 1 197 197 ARG N N 15 119.548 0.028 . 1 . . . . . 197 ARG N . 27890 1 492 . 1 . 1 198 198 ALA H H 1 6.874 0.001 . 1 . . . . . 198 ALA H . 27890 1 493 . 1 . 1 198 198 ALA CA C 13 53.326 0.216 . 1 . . . . . 198 ALA CA . 27890 1 494 . 1 . 1 198 198 ALA N N 15 119.469 0.056 . 1 . . . . . 198 ALA N . 27890 1 495 . 1 . 1 199 199 GLY H H 1 7.984 0.010 . 1 . . . . . 199 GLY H . 27890 1 496 . 1 . 1 199 199 GLY CA C 13 44.961 0.011 . 1 . . . . . 199 GLY CA . 27890 1 497 . 1 . 1 199 199 GLY N N 15 105.083 0.027 . 1 . . . . . 199 GLY N . 27890 1 498 . 1 . 1 200 200 PHE H H 1 6.975 0.003 . 1 . . . . . 200 PHE H . 27890 1 499 . 1 . 1 200 200 PHE CA C 13 55.472 0.000 . 1 . . . . . 200 PHE CA . 27890 1 500 . 1 . 1 200 200 PHE N N 15 119.152 0.036 . 1 . . . . . 200 PHE N . 27890 1 501 . 1 . 1 201 201 PRO CA C 13 62.294 0.000 . 1 . . . . . 201 PRO CA . 27890 1 502 . 1 . 1 202 202 ALA H H 1 8.568 0.002 . 1 . . . . . 202 ALA H . 27890 1 503 . 1 . 1 202 202 ALA CA C 13 54.944 0.008 . 1 . . . . . 202 ALA CA . 27890 1 504 . 1 . 1 202 202 ALA N N 15 122.365 0.098 . 1 . . . . . 202 ALA N . 27890 1 505 . 1 . 1 203 203 ASP H H 1 8.756 0.002 . 1 . . . . . 203 ASP H . 27890 1 506 . 1 . 1 203 203 ASP CA C 13 53.755 0.077 . 1 . . . . . 203 ASP CA . 27890 1 507 . 1 . 1 203 203 ASP N N 15 113.126 0.016 . 1 . . . . . 203 ASP N . 27890 1 508 . 1 . 1 204 204 TRP H H 1 8.466 0.001 . 1 . . . . . 204 TRP H . 27890 1 509 . 1 . 1 204 204 TRP CA C 13 57.755 0.067 . 1 . . . . . 204 TRP CA . 27890 1 510 . 1 . 1 204 204 TRP N N 15 123.032 0.008 . 1 . . . . . 204 TRP N . 27890 1 511 . 1 . 1 205 205 LYS H H 1 8.577 0.007 . 1 . . . . . 205 LYS H . 27890 1 512 . 1 . 1 205 205 LYS CA C 13 55.877 0.003 . 1 . . . . . 205 LYS CA . 27890 1 513 . 1 . 1 205 205 LYS N N 15 125.857 0.094 . 1 . . . . . 205 LYS N . 27890 1 514 . 1 . 1 206 206 VAL H H 1 8.285 0.001 . 1 . . . . . 206 VAL H . 27890 1 515 . 1 . 1 206 206 VAL CA C 13 61.964 0.055 . 1 . . . . . 206 VAL CA . 27890 1 516 . 1 . 1 206 206 VAL N N 15 124.135 0.039 . 1 . . . . . 206 VAL N . 27890 1 517 . 1 . 1 207 207 ILE H H 1 9.007 0.004 . 1 . . . . . 207 ILE H . 27890 1 518 . 1 . 1 207 207 ILE CA C 13 59.305 0.000 . 1 . . . . . 207 ILE CA . 27890 1 519 . 1 . 1 207 207 ILE N N 15 123.766 0.160 . 1 . . . . . 207 ILE N . 27890 1 520 . 1 . 1 208 208 ASP H H 1 7.862 0.063 . 1 . . . . . 208 ASP H . 27890 1 521 . 1 . 1 208 208 ASP CA C 13 54.120 0.158 . 1 . . . . . 208 ASP CA . 27890 1 522 . 1 . 1 208 208 ASP N N 15 121.573 0.172 . 1 . . . . . 208 ASP N . 27890 1 523 . 1 . 1 209 209 LYS H H 1 8.622 0.003 . 1 . . . . . 209 LYS H . 27890 1 524 . 1 . 1 209 209 LYS CA C 13 54.566 0.000 . 1 . . . . . 209 LYS CA . 27890 1 525 . 1 . 1 209 209 LYS N N 15 114.346 0.000 . 1 . . . . . 209 LYS N . 27890 1 526 . 1 . 1 213 213 GLY CA C 13 46.148 0.000 . 1 . . . . . 213 GLY CA . 27890 1 527 . 1 . 1 214 214 ASP H H 1 7.199 0.018 . 1 . . . . . 214 ASP H . 27890 1 528 . 1 . 1 214 214 ASP CA C 13 55.222 0.049 . 1 . . . . . 214 ASP CA . 27890 1 529 . 1 . 1 214 214 ASP N N 15 119.680 0.056 . 1 . . . . . 214 ASP N . 27890 1 530 . 1 . 1 215 215 TYR H H 1 8.555 0.043 . 1 . . . . . 215 TYR H . 27890 1 531 . 1 . 1 215 215 TYR CA C 13 58.681 0.202 . 1 . . . . . 215 TYR CA . 27890 1 532 . 1 . 1 215 215 TYR N N 15 108.790 0.093 . 1 . . . . . 215 TYR N . 27890 1 533 . 1 . 1 216 216 GLY H H 1 8.035 0.059 . 1 . . . . . 216 GLY H . 27890 1 534 . 1 . 1 216 216 GLY CA C 13 46.940 0.035 . 1 . . . . . 216 GLY CA . 27890 1 535 . 1 . 1 216 216 GLY N N 15 104.559 0.051 . 1 . . . . . 216 GLY N . 27890 1 536 . 1 . 1 217 217 ARG H H 1 7.101 0.000 . 1 . . . . . 217 ARG H . 27890 1 537 . 1 . 1 217 217 ARG CA C 13 57.159 0.000 . 1 . . . . . 217 ARG CA . 27890 1 538 . 1 . 1 217 217 ARG N N 15 121.206 0.040 . 1 . . . . . 217 ARG N . 27890 1 539 . 1 . 1 218 218 ALA H H 1 7.892 0.052 . 1 . . . . . 218 ALA H . 27890 1 540 . 1 . 1 218 218 ALA CA C 13 52.315 0.125 . 1 . . . . . 218 ALA CA . 27890 1 541 . 1 . 1 218 218 ALA N N 15 122.039 0.010 . 1 . . . . . 218 ALA N . 27890 1 542 . 1 . 1 219 219 ASN H H 1 9.469 0.000 . 1 . . . . . 219 ASN H . 27890 1 543 . 1 . 1 219 219 ASN CA C 13 50.497 0.054 . 1 . . . . . 219 ASN CA . 27890 1 544 . 1 . 1 219 219 ASN N N 15 119.689 0.000 . 1 . . . . . 219 ASN N . 27890 1 545 . 1 . 1 220 220 ASP H H 1 9.815 0.012 . 1 . . . . . 220 ASP H . 27890 1 546 . 1 . 1 220 220 ASP CA C 13 55.750 0.000 . 1 . . . . . 220 ASP CA . 27890 1 547 . 1 . 1 220 220 ASP N N 15 124.133 0.063 . 1 . . . . . 220 ASP N . 27890 1 548 . 1 . 1 221 221 ILE CA C 13 58.757 0.000 . 1 . . . . . 221 ILE CA . 27890 1 549 . 1 . 1 222 222 ALA H H 1 9.229 0.003 . 1 . . . . . 222 ALA H . 27890 1 550 . 1 . 1 222 222 ALA CA C 13 50.673 0.000 . 1 . . . . . 222 ALA CA . 27890 1 551 . 1 . 1 222 222 ALA N N 15 125.948 0.028 . 1 . . . . . 222 ALA N . 27890 1 552 . 1 . 1 223 223 VAL H H 1 8.077 0.000 . 1 . . . . . 223 VAL H . 27890 1 553 . 1 . 1 223 223 VAL CA C 13 62.255 0.015 . 1 . . . . . 223 VAL CA . 27890 1 554 . 1 . 1 223 223 VAL N N 15 119.287 0.000 . 1 . . . . . 223 VAL N . 27890 1 555 . 1 . 1 224 224 VAL H H 1 8.908 0.008 . 1 . . . . . 224 VAL H . 27890 1 556 . 1 . 1 224 224 VAL CA C 13 57.478 0.013 . 1 . . . . . 224 VAL CA . 27890 1 557 . 1 . 1 224 224 VAL N N 15 121.438 0.065 . 1 . . . . . 224 VAL N . 27890 1 558 . 1 . 1 225 225 TRP H H 1 9.406 0.000 . 1 . . . . . 225 TRP H . 27890 1 559 . 1 . 1 225 225 TRP CA C 13 57.496 0.024 . 1 . . . . . 225 TRP CA . 27890 1 560 . 1 . 1 225 225 TRP N N 15 122.351 0.047 . 1 . . . . . 225 TRP N . 27890 1 561 . 1 . 1 226 226 SER H H 1 8.863 0.010 . 1 . . . . . 226 SER H . 27890 1 562 . 1 . 1 226 226 SER CA C 13 55.697 0.000 . 1 . . . . . 226 SER CA . 27890 1 563 . 1 . 1 226 226 SER N N 15 120.555 0.015 . 1 . . . . . 226 SER N . 27890 1 564 . 1 . 1 227 227 PRO CA C 13 64.723 0.000 . 1 . . . . . 227 PRO CA . 27890 1 565 . 1 . 1 228 228 THR H H 1 7.242 0.009 . 1 . . . . . 228 THR H . 27890 1 566 . 1 . 1 228 228 THR CA C 13 60.912 0.051 . 1 . . . . . 228 THR CA . 27890 1 567 . 1 . 1 228 228 THR N N 15 104.973 0.503 . 1 . . . . . 228 THR N . 27890 1 568 . 1 . 1 229 229 GLY H H 1 8.288 0.008 . 1 . . . . . 229 GLY H . 27890 1 569 . 1 . 1 229 229 GLY CA C 13 45.674 0.025 . 1 . . . . . 229 GLY CA . 27890 1 570 . 1 . 1 229 229 GLY N N 15 111.824 0.022 . 1 . . . . . 229 GLY N . 27890 1 571 . 1 . 1 230 230 VAL H H 1 7.641 0.002 . 1 . . . . . 230 VAL H . 27890 1 572 . 1 . 1 230 230 VAL CA C 13 60.571 0.000 . 1 . . . . . 230 VAL CA . 27890 1 573 . 1 . 1 230 230 VAL N N 15 125.069 0.347 . 1 . . . . . 230 VAL N . 27890 1 574 . 1 . 1 231 231 PRO CA C 13 60.591 0.000 . 1 . . . . . 231 PRO CA . 27890 1 575 . 1 . 1 232 232 TYR H H 1 8.859 0.002 . 1 . . . . . 232 TYR H . 27890 1 576 . 1 . 1 232 232 TYR CA C 13 56.112 0.074 . 1 . . . . . 232 TYR CA . 27890 1 577 . 1 . 1 232 232 TYR N N 15 116.819 0.057 . 1 . . . . . 232 TYR N . 27890 1 578 . 1 . 1 233 233 VAL H H 1 8.516 0.002 . 1 . . . . . 233 VAL H . 27890 1 579 . 1 . 1 233 233 VAL CA C 13 61.488 0.021 . 1 . . . . . 233 VAL CA . 27890 1 580 . 1 . 1 233 233 VAL N N 15 123.314 0.041 . 1 . . . . . 233 VAL N . 27890 1 581 . 1 . 1 234 234 VAL H H 1 8.750 0.006 . 1 . . . . . 234 VAL H . 27890 1 582 . 1 . 1 234 234 VAL CA C 13 60.692 0.045 . 1 . . . . . 234 VAL CA . 27890 1 583 . 1 . 1 234 234 VAL N N 15 122.752 0.320 . 1 . . . . . 234 VAL N . 27890 1 584 . 1 . 1 235 235 ALA H H 1 8.755 0.008 . 1 . . . . . 235 ALA H . 27890 1 585 . 1 . 1 235 235 ALA CA C 13 50.791 0.161 . 1 . . . . . 235 ALA CA . 27890 1 586 . 1 . 1 235 235 ALA N N 15 129.465 0.025 . 1 . . . . . 235 ALA N . 27890 1 587 . 1 . 1 236 236 VAL H H 1 8.480 0.003 . 1 . . . . . 236 VAL H . 27890 1 588 . 1 . 1 236 236 VAL CA C 13 60.473 0.015 . 1 . . . . . 236 VAL CA . 27890 1 589 . 1 . 1 236 236 VAL N N 15 119.727 0.026 . 1 . . . . . 236 VAL N . 27890 1 590 . 1 . 1 237 237 MET H H 1 9.312 0.002 . 1 . . . . . 237 MET H . 27890 1 591 . 1 . 1 237 237 MET CA C 13 53.755 0.080 . 1 . . . . . 237 MET CA . 27890 1 592 . 1 . 1 237 237 MET N N 15 126.157 0.074 . 1 . . . . . 237 MET N . 27890 1 593 . 1 . 1 238 238 SER H H 1 7.813 0.011 . 1 . . . . . 238 SER H . 27890 1 594 . 1 . 1 238 238 SER CA C 13 57.975 0.050 . 1 . . . . . 238 SER CA . 27890 1 595 . 1 . 1 238 238 SER N N 15 114.294 0.008 . 1 . . . . . 238 SER N . 27890 1 596 . 1 . 1 239 239 ASP H H 1 9.397 0.003 . 1 . . . . . 239 ASP H . 27890 1 597 . 1 . 1 239 239 ASP CA C 13 53.538 0.122 . 1 . . . . . 239 ASP CA . 27890 1 598 . 1 . 1 239 239 ASP N N 15 119.380 0.017 . 1 . . . . . 239 ASP N . 27890 1 599 . 1 . 1 240 240 ARG H H 1 8.468 0.003 . 1 . . . . . 240 ARG H . 27890 1 600 . 1 . 1 240 240 ARG CA C 13 54.682 0.005 . 1 . . . . . 240 ARG CA . 27890 1 601 . 1 . 1 240 240 ARG N N 15 119.330 0.025 . 1 . . . . . 240 ARG N . 27890 1 602 . 1 . 1 241 241 ALA H H 1 8.856 0.000 . 1 . . . . . 241 ALA H . 27890 1 603 . 1 . 1 241 241 ALA CA C 13 55.332 0.015 . 1 . . . . . 241 ALA CA . 27890 1 604 . 1 . 1 241 241 ALA N N 15 122.686 0.067 . 1 . . . . . 241 ALA N . 27890 1 605 . 1 . 1 242 242 GLY H H 1 8.505 0.001 . 1 . . . . . 242 GLY H . 27890 1 606 . 1 . 1 242 242 GLY CA C 13 46.169 0.004 . 1 . . . . . 242 GLY CA . 27890 1 607 . 1 . 1 242 242 GLY N N 15 106.906 0.025 . 1 . . . . . 242 GLY N . 27890 1 608 . 1 . 1 243 243 GLY H H 1 8.061 0.002 . 1 . . . . . 243 GLY H . 27890 1 609 . 1 . 1 243 243 GLY CA C 13 45.146 0.212 . 1 . . . . . 243 GLY CA . 27890 1 610 . 1 . 1 243 243 GLY N N 15 107.766 0.029 . 1 . . . . . 243 GLY N . 27890 1 611 . 1 . 1 244 244 GLY H H 1 7.771 0.003 . 1 . . . . . 244 GLY H . 27890 1 612 . 1 . 1 244 244 GLY CA C 13 44.397 0.066 . 1 . . . . . 244 GLY CA . 27890 1 613 . 1 . 1 244 244 GLY N N 15 107.989 0.102 . 1 . . . . . 244 GLY N . 27890 1 614 . 1 . 1 245 245 TYR H H 1 8.496 0.012 . 1 . . . . . 245 TYR H . 27890 1 615 . 1 . 1 245 245 TYR CA C 13 60.456 0.011 . 1 . . . . . 245 TYR CA . 27890 1 616 . 1 . 1 245 245 TYR N N 15 119.945 0.286 . 1 . . . . . 245 TYR N . 27890 1 617 . 1 . 1 246 246 ASP H H 1 7.867 0.003 . 1 . . . . . 246 ASP H . 27890 1 618 . 1 . 1 246 246 ASP CA C 13 52.335 0.274 . 1 . . . . . 246 ASP CA . 27890 1 619 . 1 . 1 246 246 ASP N N 15 118.520 0.054 . 1 . . . . . 246 ASP N . 27890 1 620 . 1 . 1 247 247 ALA H H 1 7.159 0.102 . 1 . . . . . 247 ALA H . 27890 1 621 . 1 . 1 247 247 ALA CA C 13 52.907 0.158 . 1 . . . . . 247 ALA CA . 27890 1 622 . 1 . 1 247 247 ALA N N 15 123.991 0.244 . 1 . . . . . 247 ALA N . 27890 1 623 . 1 . 1 248 248 GLU H H 1 8.594 0.000 . 1 . . . . . 248 GLU H . 27890 1 624 . 1 . 1 248 248 GLU CA C 13 54.724 0.000 . 1 . . . . . 248 GLU CA . 27890 1 625 . 1 . 1 248 248 GLU N N 15 125.088 0.056 . 1 . . . . . 248 GLU N . 27890 1 626 . 1 . 1 249 249 PRO CA C 13 62.239 0.000 . 1 . . . . . 249 PRO CA . 27890 1 627 . 1 . 1 250 250 ARG H H 1 8.878 0.016 . 1 . . . . . 250 ARG H . 27890 1 628 . 1 . 1 250 250 ARG CA C 13 52.571 0.166 . 1 . . . . . 250 ARG CA . 27890 1 629 . 1 . 1 250 250 ARG N N 15 122.803 0.039 . 1 . . . . . 250 ARG N . 27890 1 630 . 1 . 1 251 251 GLU H H 1 8.620 0.000 . 1 . . . . . 251 GLU H . 27890 1 631 . 1 . 1 251 251 GLU CA C 13 61.494 0.014 . 1 . . . . . 251 GLU CA . 27890 1 632 . 1 . 1 251 251 GLU N N 15 123.825 0.094 . 1 . . . . . 251 GLU N . 27890 1 633 . 1 . 1 252 252 ALA H H 1 8.670 0.005 . 1 . . . . . 252 ALA H . 27890 1 634 . 1 . 1 252 252 ALA CA C 13 54.634 0.164 . 1 . . . . . 252 ALA CA . 27890 1 635 . 1 . 1 252 252 ALA N N 15 119.381 0.064 . 1 . . . . . 252 ALA N . 27890 1 636 . 1 . 1 253 253 LEU H H 1 6.378 0.003 . 1 . . . . . 253 LEU H . 27890 1 637 . 1 . 1 253 253 LEU CA C 13 57.785 0.021 . 1 . . . . . 253 LEU CA . 27890 1 638 . 1 . 1 253 253 LEU N N 15 117.603 0.069 . 1 . . . . . 253 LEU N . 27890 1 639 . 1 . 1 254 254 LEU H H 1 6.805 0.006 . 1 . . . . . 254 LEU H . 27890 1 640 . 1 . 1 254 254 LEU CA C 13 58.691 0.041 . 1 . . . . . 254 LEU CA . 27890 1 641 . 1 . 1 254 254 LEU N N 15 117.300 0.227 . 1 . . . . . 254 LEU N . 27890 1 642 . 1 . 1 255 255 ALA H H 1 7.302 0.001 . 1 . . . . . 255 ALA H . 27890 1 643 . 1 . 1 255 255 ALA CA C 13 55.536 0.020 . 1 . . . . . 255 ALA CA . 27890 1 644 . 1 . 1 255 255 ALA N N 15 121.654 0.097 . 1 . . . . . 255 ALA N . 27890 1 645 . 1 . 1 256 256 GLU H H 1 8.527 0.001 . 1 . . . . . 256 GLU H . 27890 1 646 . 1 . 1 256 256 GLU CA C 13 61.083 0.121 . 1 . . . . . 256 GLU CA . 27890 1 647 . 1 . 1 256 256 GLU N N 15 118.777 0.167 . 1 . . . . . 256 GLU N . 27890 1 648 . 1 . 1 257 257 ALA H H 1 8.525 0.010 . 1 . . . . . 257 ALA H . 27890 1 649 . 1 . 1 257 257 ALA CA C 13 55.920 0.000 . 1 . . . . . 257 ALA CA . 27890 1 650 . 1 . 1 257 257 ALA N N 15 124.642 0.022 . 1 . . . . . 257 ALA N . 27890 1 651 . 1 . 1 258 258 ALA H H 1 8.276 0.001 . 1 . . . . . 258 ALA H . 27890 1 652 . 1 . 1 258 258 ALA CA C 13 55.271 0.051 . 1 . . . . . 258 ALA CA . 27890 1 653 . 1 . 1 258 258 ALA N N 15 119.630 0.244 . 1 . . . . . 258 ALA N . 27890 1 654 . 1 . 1 259 259 THR H H 1 8.127 0.006 . 1 . . . . . 259 THR H . 27890 1 655 . 1 . 1 259 259 THR CA C 13 66.560 0.129 . 1 . . . . . 259 THR CA . 27890 1 656 . 1 . 1 259 259 THR N N 15 116.919 0.484 . 1 . . . . . 259 THR N . 27890 1 657 . 1 . 1 260 260 CYS H H 1 7.491 0.014 . 1 . . . . . 260 CYS H . 27890 1 658 . 1 . 1 260 260 CYS CA C 13 63.006 0.032 . 1 . . . . . 260 CYS CA . 27890 1 659 . 1 . 1 260 260 CYS N N 15 121.033 0.147 . 1 . . . . . 260 CYS N . 27890 1 660 . 1 . 1 261 261 VAL H H 1 7.416 0.008 . 1 . . . . . 261 VAL H . 27890 1 661 . 1 . 1 261 261 VAL CA C 13 66.606 0.158 . 1 . . . . . 261 VAL CA . 27890 1 662 . 1 . 1 261 261 VAL N N 15 119.569 0.049 . 1 . . . . . 261 VAL N . 27890 1 663 . 1 . 1 262 262 ALA H H 1 8.389 0.005 . 1 . . . . . 262 ALA H . 27890 1 664 . 1 . 1 262 262 ALA CA C 13 55.158 0.001 . 1 . . . . . 262 ALA CA . 27890 1 665 . 1 . 1 262 262 ALA N N 15 122.223 0.109 . 1 . . . . . 262 ALA N . 27890 1 666 . 1 . 1 263 263 GLY H H 1 7.256 0.006 . 1 . . . . . 263 GLY H . 27890 1 667 . 1 . 1 263 263 GLY CA C 13 46.357 0.062 . 1 . . . . . 263 GLY CA . 27890 1 668 . 1 . 1 263 263 GLY N N 15 101.478 0.014 . 1 . . . . . 263 GLY N . 27890 1 669 . 1 . 1 264 264 VAL H H 1 7.311 0.008 . 1 . . . . . 264 VAL H . 27890 1 670 . 1 . 1 264 264 VAL CA C 13 63.055 0.076 . 1 . . . . . 264 VAL CA . 27890 1 671 . 1 . 1 264 264 VAL N N 15 117.287 0.038 . 1 . . . . . 264 VAL N . 27890 1 672 . 1 . 1 265 265 LEU H H 1 7.174 0.010 . 1 . . . . . 265 LEU H . 27890 1 673 . 1 . 1 265 265 LEU CA C 13 55.163 0.130 . 1 . . . . . 265 LEU CA . 27890 1 674 . 1 . 1 265 265 LEU N N 15 120.260 0.106 . 1 . . . . . 265 LEU N . 27890 1 675 . 1 . 1 266 266 ALA H H 1 7.193 0.002 . 1 . . . . . 266 ALA H . 27890 1 676 . 1 . 1 266 266 ALA CA C 13 54.513 0.000 . 1 . . . . . 266 ALA CA . 27890 1 677 . 1 . 1 266 266 ALA N N 15 126.396 0.052 . 1 . . . . . 266 ALA N . 27890 1 stop_ save_ ############################## # Heteronuclear NOE values # ############################## save_NOE_CLA_850 _Heteronucl_NOE_list.Sf_category heteronucl_NOEs _Heteronucl_NOE_list.Sf_framecode NOE_CLA_850 _Heteronucl_NOE_list.Entry_ID 27890 _Heteronucl_NOE_list.ID 1 _Heteronucl_NOE_list.Name . _Heteronucl_NOE_list.Sample_condition_list_ID 1 _Heteronucl_NOE_list.Sample_condition_list_label $sample_conditions_1 _Heteronucl_NOE_list.Spectrometer_frequency_1H 850 _Heteronucl_NOE_list.Heteronuclear_NOE_val_type 'relative intensities' _Heteronucl_NOE_list.NOE_ref_val 1 _Heteronucl_NOE_list.NOE_ref_description . _Heteronucl_NOE_list.Details . _Heteronucl_NOE_list.Text_data_format . _Heteronucl_NOE_list.Text_data . loop_ _Heteronucl_NOE_experiment.Experiment_ID _Heteronucl_NOE_experiment.Experiment_name _Heteronucl_NOE_experiment.Sample_ID _Heteronucl_NOE_experiment.Sample_label _Heteronucl_NOE_experiment.Sample_state _Heteronucl_NOE_experiment.Entry_ID _Heteronucl_NOE_experiment.Heteronucl_NOE_list_ID 2 'Pseudo-3D NOE' . . . 27890 1 stop_ loop_ _Heteronucl_NOE_software.Software_ID _Heteronucl_NOE_software.Software_label _Heteronucl_NOE_software.Method_ID _Heteronucl_NOE_software.Method_label _Heteronucl_NOE_software.Entry_ID _Heteronucl_NOE_software.Heteronucl_NOE_list_ID 1 $TOPSPIN . . 27890 1 3 $FuDa . . 27890 1 stop_ loop_ _Heteronucl_NOE.ID _Heteronucl_NOE.Assembly_atom_ID_1 _Heteronucl_NOE.Entity_assembly_ID_1 _Heteronucl_NOE.Entity_ID_1 _Heteronucl_NOE.Comp_index_ID_1 _Heteronucl_NOE.Seq_ID_1 _Heteronucl_NOE.Comp_ID_1 _Heteronucl_NOE.Atom_ID_1 _Heteronucl_NOE.Atom_type_1 _Heteronucl_NOE.Atom_isotope_number_1 _Heteronucl_NOE.Assembly_atom_ID_2 _Heteronucl_NOE.Entity_assembly_ID_2 _Heteronucl_NOE.Entity_ID_2 _Heteronucl_NOE.Comp_index_ID_2 _Heteronucl_NOE.Seq_ID_2 _Heteronucl_NOE.Comp_ID_2 _Heteronucl_NOE.Atom_ID_2 _Heteronucl_NOE.Atom_type_2 _Heteronucl_NOE.Atom_isotope_number_2 _Heteronucl_NOE.Val _Heteronucl_NOE.Val_err _Heteronucl_NOE.Resonance_ID_1 _Heteronucl_NOE.Resonance_ID_2 _Heteronucl_NOE.Auth_entity_assembly_ID_1 _Heteronucl_NOE.Auth_seq_ID_1 _Heteronucl_NOE.Auth_comp_ID_1 _Heteronucl_NOE.Auth_atom_ID_1 _Heteronucl_NOE.Auth_entity_assembly_ID_2 _Heteronucl_NOE.Auth_seq_ID_2 _Heteronucl_NOE.Auth_comp_ID_2 _Heteronucl_NOE.Auth_atom_ID_2 _Heteronucl_NOE.Entry_ID _Heteronucl_NOE.Heteronucl_NOE_list_ID 1 . 1 1 3 3 LEU N N 15 . 1 1 3 3 LEU H H 1 0.707272568 0.018102144 . . . . . . . . . . 27890 1 2 . 1 1 4 4 ALA N N 15 . 1 1 4 4 ALA H H 1 0.771325897 0.010529353 . . . . . . . . . . 27890 1 3 . 1 1 5 5 ASP N N 15 . 1 1 5 5 ASP H H 1 0.784249065 0.017995254 . . . . . . . . . . 27890 1 4 . 1 1 6 6 ARG N N 15 . 1 1 6 6 ARG H H 1 0.843230395 0.02117046 . . . . . . . . . . 27890 1 5 . 1 1 7 7 PHE N N 15 . 1 1 7 7 PHE H H 1 0.761454447 0.019221863 . . . . . . . . . . 27890 1 6 . 1 1 8 8 ALA N N 15 . 1 1 8 8 ALA H H 1 0.914864329 0.027015204 . . . . . . . . . . 27890 1 7 . 1 1 9 9 GLU N N 15 . 1 1 9 9 GLU H H 1 0.774839236 0.01641886 . . . . . . . . . . 27890 1 8 . 1 1 10 10 LEU N N 15 . 1 1 10 10 LEU H H 1 0.79317941 0.028414381 . . . . . . . . . . 27890 1 9 . 1 1 11 11 GLU N N 15 . 1 1 11 11 GLU H H 1 0.898205242 0.023436625 . . . . . . . . . . 27890 1 10 . 1 1 12 12 ARG N N 15 . 1 1 12 12 ARG H H 1 0.878253708 0.019284319 . . . . . . . . . . 27890 1 11 . 1 1 13 13 ARG N N 15 . 1 1 13 13 ARG H H 1 0.858927103 0.021471289 . . . . . . . . . . 27890 1 12 . 1 1 14 14 TYR N N 15 . 1 1 14 14 TYR H H 1 0.941502261 0.022307648 . . . . . . . . . . 27890 1 13 . 1 1 15 15 ASP N N 15 . 1 1 15 15 ASP H H 1 0.890850808 0.019799422 . . . . . . . . . . 27890 1 14 . 1 1 16 16 ALA N N 15 . 1 1 16 16 ALA H H 1 0.873404839 0.014172459 . . . . . . . . . . 27890 1 15 . 1 1 17 17 ARG N N 15 . 1 1 17 17 ARG H H 1 0.911043566 0.031627301 . . . . . . . . . . 27890 1 16 . 1 1 18 18 LEU N N 15 . 1 1 18 18 LEU H H 1 0.832216746 0.041261413 . . . . . . . . . . 27890 1 17 . 1 1 19 19 GLY N N 15 . 1 1 19 19 GLY H H 1 0.905231479 0.02519229 . . . . . . . . . . 27890 1 18 . 1 1 20 20 VAL N N 15 . 1 1 20 20 VAL H H 1 0.906759321 0.026515484 . . . . . . . . . . 27890 1 19 . 1 1 21 21 TYR N N 15 . 1 1 21 21 TYR H H 1 0.884045189 0.020785719 . . . . . . . . . . 27890 1 20 . 1 1 22 22 VAL N N 15 . 1 1 22 22 VAL H H 1 0.837572205 0.029725938 . . . . . . . . . . 27890 1 21 . 1 1 24 24 ALA N N 15 . 1 1 24 24 ALA H H 1 0.806431872 0.015082864 . . . . . . . . . . 27890 1 22 . 1 1 25 25 THR N N 15 . 1 1 25 25 THR H H 1 0.828594965 0.016825998 . . . . . . . . . . 27890 1 23 . 1 1 26 26 GLY N N 15 . 1 1 26 26 GLY H H 1 0.647803517 0.02301002 . . . . . . . . . . 27890 1 24 . 1 1 27 27 THR N N 15 . 1 1 27 27 THR H H 1 0.726959883 0.017798464 . . . . . . . . . . 27890 1 25 . 1 1 28 28 THR N N 15 . 1 1 28 28 THR H H 1 0.700376658 0.014841467 . . . . . . . . . . 27890 1 26 . 1 1 29 29 ALA N N 15 . 1 1 29 29 ALA H H 1 0.716593379 0.013155801 . . . . . . . . . . 27890 1 27 . 1 1 30 30 ALA N N 15 . 1 1 30 30 ALA H H 1 0.847023247 0.014922419 . . . . . . . . . . 27890 1 28 . 1 1 31 31 ILE N N 15 . 1 1 31 31 ILE H H 1 0.826701666 0.031660374 . . . . . . . . . . 27890 1 29 . 1 1 32 32 GLU N N 15 . 1 1 32 32 GLU H H 1 0.871983138 0.018799712 . . . . . . . . . . 27890 1 30 . 1 1 33 33 TYR N N 15 . 1 1 33 33 TYR H H 1 0.791453338 0.0205034 . . . . . . . . . . 27890 1 31 . 1 1 34 34 ARG N N 15 . 1 1 34 34 ARG H H 1 0.865130791 0.022630576 . . . . . . . . . . 27890 1 32 . 1 1 35 35 ALA N N 15 . 1 1 35 35 ALA H H 1 0.97604828 0.016925179 . . . . . . . . . . 27890 1 33 . 1 1 36 36 ASP N N 15 . 1 1 36 36 ASP H H 1 0.95213839 0.018449373 . . . . . . . . . . 27890 1 34 . 1 1 37 37 GLU N N 15 . 1 1 37 37 GLU H H 1 1.007348434 0.015762415 . . . . . . . . . . 27890 1 35 . 1 1 38 38 ARG N N 15 . 1 1 38 38 ARG H H 1 0.904360469 0.018860547 . . . . . . . . . . 27890 1 36 . 1 1 39 39 PHE N N 15 . 1 1 39 39 PHE H H 1 0.923432664 0.026697586 . . . . . . . . . . 27890 1 37 . 1 1 40 40 ALA N N 15 . 1 1 40 40 ALA H H 1 0.865914641 0.038115726 . . . . . . . . . . 27890 1 38 . 1 1 40 40 ALA N N 15 . 1 1 40 40 ALA H H 1 0.76870319 0.05231866 . . . . . . . . . . 27890 1 39 . 1 1 42 42 CYS N N 15 . 1 1 42 42 CYS H H 1 0.879852427 0.099307601 . . . . . . . . . . 27890 1 40 . 1 1 42 42 CYS N N 15 . 1 1 42 42 CYS H H 1 1.616900535 1.579178789 . . . . . . . . . . 27890 1 41 . 1 1 45 45 PHE N N 15 . 1 1 45 45 PHE H H 1 0.786957598 0.054960737 . . . . . . . . . . 27890 1 42 . 1 1 46 46 LYS N N 15 . 1 1 46 46 LYS H H 1 0.567090359 0.028531595 . . . . . . . . . . 27890 1 43 . 1 1 47 47 ALA N N 15 . 1 1 47 47 ALA H H 1 0.928643127 0.02677609 . . . . . . . . . . 27890 1 44 . 1 1 49 49 LEU N N 15 . 1 1 49 49 LEU H H 1 0.883217399 0.015974495 . . . . . . . . . . 27890 1 45 . 1 1 50 50 VAL N N 15 . 1 1 50 50 VAL H H 1 0.974055917 0.041919898 . . . . . . . . . . 27890 1 46 . 1 1 50 50 VAL N N 15 . 1 1 50 50 VAL H H 1 1.947589081 0.349335385 . . . . . . . . . . 27890 1 47 . 1 1 51 51 ALA N N 15 . 1 1 51 51 ALA H H 1 0.954490753 0.019967344 . . . . . . . . . . 27890 1 48 . 1 1 52 52 ALA N N 15 . 1 1 52 52 ALA H H 1 0.856061266 0.020823029 . . . . . . . . . . 27890 1 49 . 1 1 53 53 VAL N N 15 . 1 1 53 53 VAL H H 1 0.578474109 0.013202225 . . . . . . . . . . 27890 1 50 . 1 1 53 53 VAL N N 15 . 1 1 53 53 VAL H H 1 1.513242124 0.085988725 . . . . . . . . . . 27890 1 51 . 1 1 54 54 LEU N N 15 . 1 1 54 54 LEU H H 1 0.940937551 0.022495413 . . . . . . . . . . 27890 1 52 . 1 1 55 55 HIS N N 15 . 1 1 55 55 HIS H H 1 0.844502858 0.039398141 . . . . . . . . . . 27890 1 53 . 1 1 55 55 HIS N N 15 . 1 1 55 55 HIS H H 1 1.992874962 0.309961315 . . . . . . . . . . 27890 1 54 . 1 1 56 56 GLN N N 15 . 1 1 56 56 GLN H H 1 0.719152329 0.016500074 . . . . . . . . . . 27890 1 55 . 1 1 57 57 ASN N N 15 . 1 1 57 57 ASN H H 1 0.846561296 0.013996611 . . . . . . . . . . 27890 1 56 . 1 1 59 59 LEU N N 15 . 1 1 59 59 LEU H H 1 0.820171722 0.048675762 . . . . . . . . . . 27890 1 57 . 1 1 60 60 THR N N 15 . 1 1 60 60 THR H H 1 0.82167055 0.019997026 . . . . . . . . . . 27890 1 58 . 1 1 61 61 HIS N N 15 . 1 1 61 61 HIS H H 1 0.805613397 0.028293183 . . . . . . . . . . 27890 1 59 . 1 1 62 62 LEU N N 15 . 1 1 62 62 LEU H H 1 0.798409971 0.022568109 . . . . . . . . . . 27890 1 60 . 1 1 63 63 ASP N N 15 . 1 1 63 63 ASP H H 1 0.892537267 0.018880931 . . . . . . . . . . 27890 1 61 . 1 1 64 64 LYS N N 15 . 1 1 64 64 LYS H H 1 0.810431876 0.022019612 . . . . . . . . . . 27890 1 62 . 1 1 65 65 LEU N N 15 . 1 1 65 65 LEU H H 1 0.821200316 0.030044801 . . . . . . . . . . 27890 1 63 . 1 1 66 66 ILE N N 15 . 1 1 66 66 ILE H H 1 0.959235685 0.04868996 . . . . . . . . . . 27890 1 64 . 1 1 67 67 THR N N 15 . 1 1 67 67 THR H H 1 0.864171289 0.019421687 . . . . . . . . . . 27890 1 65 . 1 1 68 68 TYR N N 15 . 1 1 68 68 TYR H H 1 0.795330743 0.026480713 . . . . . . . . . . 27890 1 66 . 1 1 69 69 THR N N 15 . 1 1 69 69 THR H H 1 0.920641594 0.041190452 . . . . . . . . . . 27890 1 67 . 1 1 70 70 SER N N 15 . 1 1 70 70 SER H H 1 0.920791336 0.024926208 . . . . . . . . . . 27890 1 68 . 1 1 71 71 ASP N N 15 . 1 1 71 71 ASP H H 1 0.895791581 0.014940265 . . . . . . . . . . 27890 1 69 . 1 1 74 74 ARG N N 15 . 1 1 74 74 ARG H H 1 0.710137985 0.045357576 . . . . . . . . . . 27890 1 70 . 1 1 74 74 ARG N N 15 . 1 1 74 74 ARG H H 1 0.725773434 0.062297824 . . . . . . . . . . 27890 1 71 . 1 1 75 75 SER N N 15 . 1 1 75 75 SER H H 1 0.895005957 0.03988613 . . . . . . . . . . 27890 1 72 . 1 1 82 82 GLN N N 15 . 1 1 82 82 GLN H H 1 0.758342551 0.026520635 . . . . . . . . . . 27890 1 73 . 1 1 83 83 HIS N N 15 . 1 1 83 83 HIS H H 1 0.824212256 0.027293645 . . . . . . . . . . 27890 1 74 . 1 1 84 84 VAL N N 15 . 1 1 84 84 VAL H H 1 0.788215896 0.016760439 . . . . . . . . . . 27890 1 75 . 1 1 85 85 GLN N N 15 . 1 1 85 85 GLN H H 1 0.813731115 0.019557353 . . . . . . . . . . 27890 1 76 . 1 1 86 86 THR N N 15 . 1 1 86 86 THR H H 1 0.784537247 0.024237424 . . . . . . . . . . 27890 1 77 . 1 1 87 87 GLY N N 15 . 1 1 87 87 GLY H H 1 0.846411289 0.016691552 . . . . . . . . . . 27890 1 78 . 1 1 88 88 MET N N 15 . 1 1 88 88 MET H H 1 0.865230597 0.025933639 . . . . . . . . . . 27890 1 79 . 1 1 89 89 THR N N 15 . 1 1 89 89 THR H H 1 0.848453064 0.02690584 . . . . . . . . . . 27890 1 80 . 1 1 90 90 ILE N N 15 . 1 1 90 90 ILE H H 1 0.888411277 0.027660918 . . . . . . . . . . 27890 1 81 . 1 1 91 91 GLY N N 15 . 1 1 91 91 GLY H H 1 0.91711794 0.043699473 . . . . . . . . . . 27890 1 82 . 1 1 92 92 GLN N N 15 . 1 1 92 92 GLN H H 1 0.944159613 0.019056059 . . . . . . . . . . 27890 1 83 . 1 1 93 93 LEU N N 15 . 1 1 93 93 LEU H H 1 0.844963134 0.033030458 . . . . . . . . . . 27890 1 84 . 1 1 94 94 CYS N N 15 . 1 1 94 94 CYS H H 1 0.85061898 0.023110796 . . . . . . . . . . 27890 1 85 . 1 1 95 95 ASP N N 15 . 1 1 95 95 ASP H H 1 0.934614489 0.026484822 . . . . . . . . . . 27890 1 86 . 1 1 96 96 ALA N N 15 . 1 1 96 96 ALA H H 1 0.85930183 0.024463726 . . . . . . . . . . 27890 1 87 . 1 1 97 97 ALA N N 15 . 1 1 97 97 ALA H H 1 0.851091336 0.033383618 . . . . . . . . . . 27890 1 88 . 1 1 97 97 ALA N N 15 . 1 1 97 97 ALA H H 1 0.874757865 0.032551536 . . . . . . . . . . 27890 1 89 . 1 1 99 99 ARG N N 15 . 1 1 99 99 ARG H H 1 0.975554798 0.0775194 . . . . . . . . . . 27890 1 90 . 1 1 102 102 ASP N N 15 . 1 1 102 102 ASP H H 1 0.824154246 0.070782987 . . . . . . . . . . 27890 1 91 . 1 1 102 102 ASP N N 15 . 1 1 102 102 ASP H H 1 0.969730905 0.098703962 . . . . . . . . . . 27890 1 92 . 1 1 105 105 ALA N N 15 . 1 1 105 105 ALA H H 1 0.836109033 0.077875579 . . . . . . . . . . 27890 1 93 . 1 1 106 106 ALA N N 15 . 1 1 106 106 ALA H H 1 1.092216589 0.131902836 . . . . . . . . . . 27890 1 94 . 1 1 107 107 ASN N N 15 . 1 1 107 107 ASN H H 1 0.907784074 0.041261681 . . . . . . . . . . 27890 1 95 . 1 1 108 108 LEU N N 15 . 1 1 108 108 LEU H H 1 0.762052873 0.023896526 . . . . . . . . . . 27890 1 96 . 1 1 109 109 LEU N N 15 . 1 1 109 109 LEU H H 1 0.711701965 0.029892283 . . . . . . . . . . 27890 1 97 . 1 1 110 110 LEU N N 15 . 1 1 110 110 LEU H H 1 0.865244571 0.036246637 . . . . . . . . . . 27890 1 98 . 1 1 111 111 ALA N N 15 . 1 1 111 111 ALA H H 1 0.873566093 0.020177943 . . . . . . . . . . 27890 1 99 . 1 1 112 112 ASP N N 15 . 1 1 112 112 ASP H H 1 0.959613256 0.013229923 . . . . . . . . . . 27890 1 100 . 1 1 113 113 LEU N N 15 . 1 1 113 113 LEU H H 1 0.888069267 0.01983966 . . . . . . . . . . 27890 1 101 . 1 1 114 114 GLY N N 15 . 1 1 114 114 GLY H H 1 0.929685483 0.034564964 . . . . . . . . . . 27890 1 102 . 1 1 115 115 GLY N N 15 . 1 1 115 115 GLY H H 1 0.774558733 0.024810786 . . . . . . . . . . 27890 1 103 . 1 1 117 117 GLY N N 15 . 1 1 117 117 GLY H H 1 0.71254464 0.02673455 . . . . . . . . . . 27890 1 104 . 1 1 118 118 GLY N N 15 . 1 1 118 118 GLY H H 1 0.7231685 0.016800316 . . . . . . . . . . 27890 1 105 . 1 1 120 120 THR N N 15 . 1 1 120 120 THR H H 1 1.011338899 0.043160591 . . . . . . . . . . 27890 1 106 . 1 1 120 120 THR N N 15 . 1 1 120 120 THR H H 1 1.83243817 0.316929121 . . . . . . . . . . 27890 1 107 . 1 1 121 121 ALA N N 15 . 1 1 121 121 ALA H H 1 0.946409783 0.021649676 . . . . . . . . . . 27890 1 108 . 1 1 122 122 ALA N N 15 . 1 1 122 122 ALA H H 1 0.884706425 0.030226408 . . . . . . . . . . 27890 1 109 . 1 1 122 122 ALA N N 15 . 1 1 122 122 ALA H H 1 1.665628839 0.398576836 . . . . . . . . . . 27890 1 110 . 1 1 123 123 PHE N N 15 . 1 1 123 123 PHE H H 1 0.923093656 0.020187891 . . . . . . . . . . 27890 1 111 . 1 1 124 124 THR N N 15 . 1 1 124 124 THR H H 1 0.883587544 0.025632087 . . . . . . . . . . 27890 1 112 . 1 1 125 125 GLY N N 15 . 1 1 125 125 GLY H H 1 0.896722547 0.027417297 . . . . . . . . . . 27890 1 113 . 1 1 126 126 TYR N N 15 . 1 1 126 126 TYR H H 1 0.953930793 0.018007397 . . . . . . . . . . 27890 1 114 . 1 1 127 127 LEU N N 15 . 1 1 127 127 LEU H H 1 0.872219046 0.020197759 . . . . . . . . . . 27890 1 115 . 1 1 128 128 ARG N N 15 . 1 1 128 128 ARG H H 1 1.002875452 0.02492093 . . . . . . . . . . 27890 1 116 . 1 1 129 129 SER N N 15 . 1 1 129 129 SER H H 1 0.853638267 0.019110392 . . . . . . . . . . 27890 1 117 . 1 1 130 130 LEU N N 15 . 1 1 130 130 LEU H H 1 0.781775422 0.013265949 . . . . . . . . . . 27890 1 118 . 1 1 131 131 GLY N N 15 . 1 1 131 131 GLY H H 1 0.85555473 0.023340046 . . . . . . . . . . 27890 1 119 . 1 1 132 132 ASP N N 15 . 1 1 132 132 ASP H H 1 0.895578986 0.011976231 . . . . . . . . . . 27890 1 120 . 1 1 133 133 THR N N 15 . 1 1 133 133 THR H H 1 0.873938625 0.019978961 . . . . . . . . . . 27890 1 121 . 1 1 134 134 VAL N N 15 . 1 1 134 134 VAL H H 1 0.977117546 0.029150381 . . . . . . . . . . 27890 1 122 . 1 1 135 135 SER N N 15 . 1 1 135 135 SER H H 1 0.818012228 0.03483529 . . . . . . . . . . 27890 1 123 . 1 1 136 136 ARG N N 15 . 1 1 136 136 ARG H H 1 0.926793618 0.038053599 . . . . . . . . . . 27890 1 124 . 1 1 137 137 LEU N N 15 . 1 1 137 137 LEU H H 1 1.019394163 0.031258112 . . . . . . . . . . 27890 1 125 . 1 1 138 138 ASP N N 15 . 1 1 138 138 ASP H H 1 0.568426026 0.060114758 . . . . . . . . . . 27890 1 126 . 1 1 139 139 ALA N N 15 . 1 1 139 139 ALA H H 1 0.827610083 0.056607585 . . . . . . . . . . 27890 1 127 . 1 1 139 139 ALA N N 15 . 1 1 139 139 ALA H H 1 0.91042458 0.072061185 . . . . . . . . . . 27890 1 128 . 1 1 140 140 GLU N N 15 . 1 1 140 140 GLU H H 1 0.858949265 0.025724491 . . . . . . . . . . 27890 1 129 . 1 1 141 141 GLU N N 15 . 1 1 141 141 GLU H H 1 0.800586686 0.057281137 . . . . . . . . . . 27890 1 130 . 1 1 141 141 GLU N N 15 . 1 1 141 141 GLU H H 1 0.807281801 0.090039574 . . . . . . . . . . 27890 1 131 . 1 1 143 143 GLU N N 15 . 1 1 143 143 GLU H H 1 0.759279358 0.047391982 . . . . . . . . . . 27890 1 132 . 1 1 143 143 GLU N N 15 . 1 1 143 143 GLU H H 1 0.799273823 0.062753922 . . . . . . . . . . 27890 1 133 . 1 1 144 144 LEU N N 15 . 1 1 144 144 LEU H H 1 0.48262996 0.02420721 . . . . . . . . . . 27890 1 134 . 1 1 147 147 ASP N N 15 . 1 1 147 147 ASP H H 1 0.835910913 0.054692568 . . . . . . . . . . 27890 1 135 . 1 1 150 150 GLY N N 15 . 1 1 150 150 GLY H H 1 0.921732982 0.032336985 . . . . . . . . . . 27890 1 136 . 1 1 151 151 ASP N N 15 . 1 1 151 151 ASP H H 1 1.098114174 0.019608092 . . . . . . . . . . 27890 1 137 . 1 1 152 152 GLU N N 15 . 1 1 152 152 GLU H H 1 0.830611332 0.019877647 . . . . . . . . . . 27890 1 138 . 1 1 153 153 ARG N N 15 . 1 1 153 153 ARG H H 1 0.869754704 0.011269852 . . . . . . . . . . 27890 1 139 . 1 1 155 155 THR N N 15 . 1 1 155 155 THR H H 1 0.975807007 0.024495134 . . . . . . . . . . 27890 1 140 . 1 1 156 156 THR N N 15 . 1 1 156 156 THR H H 1 0.823702162 0.028149715 . . . . . . . . . . 27890 1 141 . 1 1 157 157 THR N N 15 . 1 1 157 157 THR H H 1 0.921167778 0.020112104 . . . . . . . . . . 27890 1 142 . 1 1 159 159 HIS N N 15 . 1 1 159 159 HIS H H 1 0.874224544 0.024807021 . . . . . . . . . . 27890 1 143 . 1 1 160 160 ALA N N 15 . 1 1 160 160 ALA H H 1 0.979684925 0.016424055 . . . . . . . . . . 27890 1 144 . 1 1 161 161 ILE N N 15 . 1 1 161 161 ILE H H 1 0.798522389 0.025385456 . . . . . . . . . . 27890 1 145 . 1 1 162 162 ALA N N 15 . 1 1 162 162 ALA H H 1 0.882942874 0.016551509 . . . . . . . . . . 27890 1 146 . 1 1 163 163 LEU N N 15 . 1 1 163 163 LEU H H 1 0.868921361 0.020182893 . . . . . . . . . . 27890 1 147 . 1 1 164 164 VAL N N 15 . 1 1 164 164 VAL H H 1 0.854930015 0.017250512 . . . . . . . . . . 27890 1 148 . 1 1 165 165 LEU N N 15 . 1 1 165 165 LEU H H 1 0.886116609 0.027204942 . . . . . . . . . . 27890 1 149 . 1 1 166 166 GLN N N 15 . 1 1 166 166 GLN H H 1 0.93958391 0.022136441 . . . . . . . . . . 27890 1 150 . 1 1 167 167 GLN N N 15 . 1 1 167 167 GLN H H 1 0.739179566 0.016018561 . . . . . . . . . . 27890 1 151 . 1 1 168 168 LEU N N 15 . 1 1 168 168 LEU H H 1 0.878353027 0.024510217 . . . . . . . . . . 27890 1 152 . 1 1 169 169 VAL N N 15 . 1 1 169 169 VAL H H 1 0.899557865 0.021093515 . . . . . . . . . . 27890 1 153 . 1 1 170 170 LEU N N 15 . 1 1 170 170 LEU H H 1 0.860532546 0.01125929 . . . . . . . . . . 27890 1 154 . 1 1 171 171 GLY N N 15 . 1 1 171 171 GLY H H 1 0.802489448 0.017229343 . . . . . . . . . . 27890 1 155 . 1 1 172 172 ASN N N 15 . 1 1 172 172 ASN H H 1 0.842757479 0.024936977 . . . . . . . . . . 27890 1 156 . 1 1 173 173 ALA N N 15 . 1 1 173 173 ALA H H 1 0.914936387 0.016529172 . . . . . . . . . . 27890 1 157 . 1 1 174 174 LEU N N 15 . 1 1 174 174 LEU H H 1 0.870773314 0.026445803 . . . . . . . . . . 27890 1 158 . 1 1 177 177 ASP N N 15 . 1 1 177 177 ASP H H 1 0.852478569 0.01460586 . . . . . . . . . . 27890 1 159 . 1 1 178 178 LYS N N 15 . 1 1 178 178 LYS H H 1 0.897762691 0.020142863 . . . . . . . . . . 27890 1 160 . 1 1 179 179 ARG N N 15 . 1 1 179 179 ARG H H 1 0.900738882 0.029239692 . . . . . . . . . . 27890 1 161 . 1 1 180 180 ALA N N 15 . 1 1 180 180 ALA H H 1 0.818069116 0.014091185 . . . . . . . . . . 27890 1 162 . 1 1 181 181 LEU N N 15 . 1 1 181 181 LEU H H 1 0.915751846 0.015291558 . . . . . . . . . . 27890 1 163 . 1 1 182 182 LEU N N 15 . 1 1 182 182 LEU H H 1 0.933467934 0.024430215 . . . . . . . . . . 27890 1 164 . 1 1 183 183 THR N N 15 . 1 1 183 183 THR H H 1 0.911509522 0.032547251 . . . . . . . . . . 27890 1 165 . 1 1 184 184 ASP N N 15 . 1 1 184 184 ASP H H 1 0.90741967 0.024112578 . . . . . . . . . . 27890 1 166 . 1 1 185 185 TRP N N 15 . 1 1 185 185 TRP H H 1 0.909254119 0.016474706 . . . . . . . . . . 27890 1 167 . 1 1 186 186 MET N N 15 . 1 1 186 186 MET H H 1 0.912373713 0.028418513 . . . . . . . . . . 27890 1 168 . 1 1 187 187 ALA N N 15 . 1 1 187 187 ALA H H 1 0.900530924 0.036433354 . . . . . . . . . . 27890 1 169 . 1 1 187 187 ALA N N 15 . 1 1 187 187 ALA H H 1 0.820394207 0.046306373 . . . . . . . . . . 27890 1 170 . 1 1 188 188 ARG N N 15 . 1 1 188 188 ARG H H 1 0.889570169 0.023859978 . . . . . . . . . . 27890 1 171 . 1 1 192 192 GLY N N 15 . 1 1 192 192 GLY H H 1 0.795256661 0.07766725 . . . . . . . . . . 27890 1 172 . 1 1 193 193 ALA N N 15 . 1 1 193 193 ALA H H 1 0.726040887 0.049784734 . . . . . . . . . . 27890 1 173 . 1 1 194 194 LYS N N 15 . 1 1 194 194 LYS H H 1 0.865488964 0.020659408 . . . . . . . . . . 27890 1 174 . 1 1 195 195 ARG N N 15 . 1 1 195 195 ARG H H 1 0.92028588 0.027357978 . . . . . . . . . . 27890 1 175 . 1 1 196 196 ILE N N 15 . 1 1 196 196 ILE H H 1 0.946355582 0.052342679 . . . . . . . . . . 27890 1 176 . 1 1 197 197 ARG N N 15 . 1 1 197 197 ARG H H 1 0.804803372 0.068999723 . . . . . . . . . . 27890 1 177 . 1 1 198 198 ALA N N 15 . 1 1 198 198 ALA H H 1 0.863832084 0.017882526 . . . . . . . . . . 27890 1 178 . 1 1 199 199 GLY N N 15 . 1 1 199 199 GLY H H 1 0.957562918 0.028522173 . . . . . . . . . . 27890 1 179 . 1 1 200 200 PHE N N 15 . 1 1 200 200 PHE H H 1 0.765412847 0.014117494 . . . . . . . . . . 27890 1 180 . 1 1 202 202 ALA N N 15 . 1 1 202 202 ALA H H 1 0.875392169 0.014702165 . . . . . . . . . . 27890 1 181 . 1 1 203 203 ASP N N 15 . 1 1 203 203 ASP H H 1 0.896225963 0.016705877 . . . . . . . . . . 27890 1 182 . 1 1 204 204 TRP N N 15 . 1 1 204 204 TRP H H 1 0.871933631 0.017447415 . . . . . . . . . . 27890 1 183 . 1 1 205 205 LYS N N 15 . 1 1 205 205 LYS H H 1 0.933785687 0.028772727 . . . . . . . . . . 27890 1 184 . 1 1 206 206 VAL N N 15 . 1 1 206 206 VAL H H 1 0.816902999 0.027271943 . . . . . . . . . . 27890 1 185 . 1 1 207 207 ILE N N 15 . 1 1 207 207 ILE H H 1 0.888367985 0.038329867 . . . . . . . . . . 27890 1 186 . 1 1 208 208 ASP N N 15 . 1 1 208 208 ASP H H 1 0.909601381 0.019964542 . . . . . . . . . . 27890 1 187 . 1 1 208 208 ASP N N 15 . 1 1 208 208 ASP H H 1 1.683468892 0.125516977 . . . . . . . . . . 27890 1 188 . 1 1 209 209 LYS N N 15 . 1 1 209 209 LYS H H 1 0.840942776 0.101760519 . . . . . . . . . . 27890 1 189 . 1 1 214 214 ASP N N 15 . 1 1 214 214 ASP H H 1 0.647577967 0.027746867 . . . . . . . . . . 27890 1 190 . 1 1 215 215 TYR N N 15 . 1 1 215 215 TYR H H 1 0.754677893 0.054215491 . . . . . . . . . . 27890 1 191 . 1 1 215 215 TYR N N 15 . 1 1 215 215 TYR H H 1 0.738645046 0.057818443 . . . . . . . . . . 27890 1 192 . 1 1 216 216 GLY N N 15 . 1 1 216 216 GLY H H 1 0.898280001 0.059357713 . . . . . . . . . . 27890 1 193 . 1 1 216 216 GLY N N 15 . 1 1 216 216 GLY H H 1 0.83993685 0.041501947 . . . . . . . . . . 27890 1 194 . 1 1 217 217 ARG N N 15 . 1 1 217 217 ARG H H 1 0.862194522 0.02409386 . . . . . . . . . . 27890 1 195 . 1 1 218 218 ALA N N 15 . 1 1 218 218 ALA H H 1 1.000419455 0.034123452 . . . . . . . . . . 27890 1 196 . 1 1 218 218 ALA N N 15 . 1 1 218 218 ALA H H 1 1.701807636 0.284089206 . . . . . . . . . . 27890 1 197 . 1 1 219 219 ASN N N 15 . 1 1 219 219 ASN H H 1 0.828653825 0.054756449 . . . . . . . . . . 27890 1 198 . 1 1 220 220 ASP N N 15 . 1 1 220 220 ASP H H 1 0.970821691 0.033763257 . . . . . . . . . . 27890 1 199 . 1 1 222 222 ALA N N 15 . 1 1 222 222 ALA H H 1 0.785489075 0.039537356 . . . . . . . . . . 27890 1 200 . 1 1 222 222 ALA N N 15 . 1 1 222 222 ALA H H 1 1.698669874 1.459214324 . . . . . . . . . . 27890 1 201 . 1 1 222 222 ALA N N 15 . 1 1 222 222 ALA H H 1 1.892406943 0.32584818 . . . . . . . . . . 27890 1 202 . 1 1 223 223 VAL N N 15 . 1 1 223 223 VAL H H 1 0.922013301 0.043687163 . . . . . . . . . . 27890 1 203 . 1 1 223 223 VAL N N 15 . 1 1 223 223 VAL H H 1 0.830086504 0.045274489 . . . . . . . . . . 27890 1 204 . 1 1 224 224 VAL N N 15 . 1 1 224 224 VAL H H 1 0.857432938 0.04909746 . . . . . . . . . . 27890 1 205 . 1 1 225 225 TRP N N 15 . 1 1 225 225 TRP H H 1 0.862474017 0.035585946 . . . . . . . . . . 27890 1 206 . 1 1 226 226 SER N N 15 . 1 1 226 226 SER H H 1 0.866826637 0.027962622 . . . . . . . . . . 27890 1 207 . 1 1 228 228 THR N N 15 . 1 1 228 228 THR H H 1 0.767965146 0.017492855 . . . . . . . . . . 27890 1 208 . 1 1 229 229 GLY N N 15 . 1 1 229 229 GLY H H 1 0.86164337 0.014866804 . . . . . . . . . . 27890 1 209 . 1 1 230 230 VAL N N 15 . 1 1 230 230 VAL H H 1 0.79698443 0.017203244 . . . . . . . . . . 27890 1 210 . 1 1 232 232 TYR N N 15 . 1 1 232 232 TYR H H 1 0.873445851 0.025044244 . . . . . . . . . . 27890 1 211 . 1 1 233 233 VAL N N 15 . 1 1 233 233 VAL H H 1 0.902796743 0.026491345 . . . . . . . . . . 27890 1 212 . 1 1 234 234 VAL N N 15 . 1 1 234 234 VAL H H 1 0.844164744 0.022896804 . . . . . . . . . . 27890 1 213 . 1 1 235 235 ALA N N 15 . 1 1 235 235 ALA H H 1 0.857045753 0.028610338 . . . . . . . . . . 27890 1 214 . 1 1 236 236 VAL N N 15 . 1 1 236 236 VAL H H 1 0.884796557 0.022539665 . . . . . . . . . . 27890 1 215 . 1 1 237 237 MET N N 15 . 1 1 237 237 MET H H 1 0.942926285 0.028003468 . . . . . . . . . . 27890 1 216 . 1 1 238 238 SER N N 15 . 1 1 238 238 SER H H 1 0.954272964 0.024223865 . . . . . . . . . . 27890 1 217 . 1 1 239 239 ASP N N 15 . 1 1 239 239 ASP H H 1 0.974163658 0.033765727 . . . . . . . . . . 27890 1 218 . 1 1 240 240 ARG N N 15 . 1 1 240 240 ARG H H 1 0.912017448 0.030826982 . . . . . . . . . . 27890 1 219 . 1 1 241 241 ALA N N 15 . 1 1 241 241 ALA H H 1 0.749216186 0.012509485 . . . . . . . . . . 27890 1 220 . 1 1 242 242 GLY N N 15 . 1 1 242 242 GLY H H 1 0.83093013 0.016639425 . . . . . . . . . . 27890 1 221 . 1 1 243 243 GLY N N 15 . 1 1 243 243 GLY H H 1 0.788617885 0.013814797 . . . . . . . . . . 27890 1 222 . 1 1 244 244 GLY N N 15 . 1 1 244 244 GLY H H 1 0.894284218 0.01418342 . . . . . . . . . . 27890 1 223 . 1 1 245 245 TYR N N 15 . 1 1 245 245 TYR H H 1 0.924495258 0.02282113 . . . . . . . . . . 27890 1 224 . 1 1 246 246 ASP N N 15 . 1 1 246 246 ASP H H 1 0.865602587 0.02473167 . . . . . . . . . . 27890 1 225 . 1 1 247 247 ALA N N 15 . 1 1 247 247 ALA H H 1 0.80600529 0.014462317 . . . . . . . . . . 27890 1 226 . 1 1 248 248 GLU N N 15 . 1 1 248 248 GLU H H 1 0.792358175 0.023909057 . . . . . . . . . . 27890 1 227 . 1 1 250 250 ARG N N 15 . 1 1 250 250 ARG H H 1 0.774664334 0.030448857 . . . . . . . . . . 27890 1 228 . 1 1 251 251 GLU N N 15 . 1 1 251 251 GLU H H 1 0.837061992 0.02386028 . . . . . . . . . . 27890 1 229 . 1 1 252 252 ALA N N 15 . 1 1 252 252 ALA H H 1 0.884611623 0.016626665 . . . . . . . . . . 27890 1 230 . 1 1 253 253 LEU N N 15 . 1 1 253 253 LEU H H 1 0.956982891 0.02844205 . . . . . . . . . . 27890 1 231 . 1 1 254 254 LEU N N 15 . 1 1 254 254 LEU H H 1 0.852262101 0.024415332 . . . . . . . . . . 27890 1 232 . 1 1 255 255 ALA N N 15 . 1 1 255 255 ALA H H 1 0.848589708 0.018714699 . . . . . . . . . . 27890 1 233 . 1 1 256 256 GLU N N 15 . 1 1 256 256 GLU H H 1 0.902707598 0.026426373 . . . . . . . . . . 27890 1 234 . 1 1 257 257 ALA N N 15 . 1 1 257 257 ALA H H 1 0.828448157 0.023064944 . . . . . . . . . . 27890 1 235 . 1 1 258 258 ALA N N 15 . 1 1 258 258 ALA H H 1 0.871411717 0.02062138 . . . . . . . . . . 27890 1 236 . 1 1 259 259 THR N N 15 . 1 1 259 259 THR H H 1 0.854960742 0.017436213 . . . . . . . . . . 27890 1 237 . 1 1 260 260 CYS N N 15 . 1 1 260 260 CYS H H 1 0.90203909 0.016798995 . . . . . . . . . . 27890 1 238 . 1 1 261 261 VAL N N 15 . 1 1 261 261 VAL H H 1 0.837121461 0.022575658 . . . . . . . . . . 27890 1 239 . 1 1 262 262 ALA N N 15 . 1 1 262 262 ALA H H 1 0.809271474 0.015942937 . . . . . . . . . . 27890 1 240 . 1 1 263 263 GLY N N 15 . 1 1 263 263 GLY H H 1 0.875557896 0.020485499 . . . . . . . . . . 27890 1 241 . 1 1 264 264 VAL N N 15 . 1 1 264 264 VAL H H 1 0.888374544 0.022555679 . . . . . . . . . . 27890 1 242 . 1 1 265 265 LEU N N 15 . 1 1 265 265 LEU H H 1 0.870076286 0.020360472 . . . . . . . . . . 27890 1 243 . 1 1 266 266 ALA N N 15 . 1 1 266 266 ALA H H 1 0.640443673 0.006861412 . . . . . . . . . . 27890 1 stop_ save_ ######################################## # Heteronuclear T1 relaxation values # ######################################## save_T1_CLA_850 _Heteronucl_T1_list.Sf_category heteronucl_T1_relaxation _Heteronucl_T1_list.Sf_framecode T1_CLA_850 _Heteronucl_T1_list.Entry_ID 27890 _Heteronucl_T1_list.ID 1 _Heteronucl_T1_list.Name . _Heteronucl_T1_list.Sample_condition_list_ID 1 _Heteronucl_T1_list.Sample_condition_list_label $sample_conditions_1 _Heteronucl_T1_list.Spectrometer_frequency_1H 850 _Heteronucl_T1_list.T1_coherence_type Sz _Heteronucl_T1_list.T1_val_units s _Heteronucl_T1_list.Details 'T1 of 15N in backbone amides.' _Heteronucl_T1_list.Text_data_format . _Heteronucl_T1_list.Text_data . loop_ _Heteronucl_T1_experiment.Experiment_ID _Heteronucl_T1_experiment.Experiment_name _Heteronucl_T1_experiment.Sample_ID _Heteronucl_T1_experiment.Sample_label _Heteronucl_T1_experiment.Sample_state _Heteronucl_T1_experiment.Entry_ID _Heteronucl_T1_experiment.Heteronucl_T1_list_ID 3 'Pseudo-3D T1' . . . 27890 1 stop_ loop_ _Heteronucl_T1_software.Software_ID _Heteronucl_T1_software.Software_label _Heteronucl_T1_software.Method_ID _Heteronucl_T1_software.Method_label _Heteronucl_T1_software.Entry_ID _Heteronucl_T1_software.Heteronucl_T1_list_ID 1 $TOPSPIN . . 27890 1 3 $FuDa . . 27890 1 stop_ loop_ _T1.ID _T1.Assembly_atom_ID _T1.Entity_assembly_ID _T1.Entity_ID _T1.Comp_index_ID _T1.Seq_ID _T1.Comp_ID _T1.Atom_ID _T1.Atom_type _T1.Atom_isotope_number _T1.Val _T1.Val_err _T1.Resonance_ID _T1.Auth_entity_assembly_ID _T1.Auth_seq_ID _T1.Auth_comp_ID _T1.Auth_atom_ID _T1.Entry_ID _T1.Heteronucl_T1_list_ID 1 . 1 1 3 3 LEU N N 15 1.203470593 0.049682758 . . . . . 27890 1 2 . 1 1 4 4 ALA N N 15 1.672311888 0.051346432 . . . . . 27890 1 3 . 1 1 5 5 ASP N N 15 1.817993246 0.089129918 . . . . . 27890 1 4 . 1 1 6 6 ARG N N 15 1.673683519 0.114672018 . . . . . 27890 1 5 . 1 1 7 7 PHE N N 15 1.76096433 0.115293873 . . . . . 27890 1 6 . 1 1 8 8 ALA N N 15 1.753725578 0.11700298 . . . . . 27890 1 7 . 1 1 9 9 GLU N N 15 1.67117245 0.101677532 . . . . . 27890 1 8 . 1 1 10 10 LEU N N 15 1.616866028 0.150838564 . . . . . 27890 1 9 . 1 1 11 11 GLU N N 15 1.93069283 0.144086494 . . . . . 27890 1 10 . 1 1 12 12 ARG N N 15 1.852725595 0.11339227 . . . . . 27890 1 11 . 1 1 13 13 ARG N N 15 1.676916033 0.108806203 . . . . . 27890 1 12 . 1 1 14 14 TYR N N 15 1.911580613 0.137331364 . . . . . 27890 1 13 . 1 1 15 15 ASP N N 15 2.008891771 0.129292301 . . . . . 27890 1 14 . 1 1 16 16 ALA N N 15 1.893489951 0.092442236 . . . . . 27890 1 15 . 1 1 17 17 ARG N N 15 1.975317859 0.16644888 . . . . . 27890 1 16 . 1 1 18 18 LEU N N 15 1.972380832 0.441893083 . . . . . 27890 1 17 . 1 1 19 19 GLY N N 15 1.956860842 0.200435729 . . . . . 27890 1 18 . 1 1 20 20 VAL N N 15 1.837044204 0.177603302 . . . . . 27890 1 19 . 1 1 21 21 TYR N N 15 1.91039081 0.140370538 . . . . . 27890 1 20 . 1 1 22 22 VAL N N 15 1.917180399 0.193499074 . . . . . 27890 1 21 . 1 1 24 24 ALA N N 15 1.878225317 0.100209919 . . . . . 27890 1 22 . 1 1 25 25 THR N N 15 1.923266031 0.10096594 . . . . . 27890 1 23 . 1 1 26 26 GLY N N 15 1.664548979 0.178966468 . . . . . 27890 1 24 . 1 1 27 27 THR N N 15 1.688042581 0.101925869 . . . . . 27890 1 25 . 1 1 28 28 THR N N 15 1.866166299 0.102974933 . . . . . 27890 1 26 . 1 1 29 29 ALA N N 15 1.838809513 0.084996911 . . . . . 27890 1 27 . 1 1 30 30 ALA N N 15 1.682886275 0.058342702 . . . . . 27890 1 28 . 1 1 31 31 ILE N N 15 2.028378941 0.240281525 . . . . . 27890 1 29 . 1 1 32 32 GLU N N 15 2.038430469 0.13451689 . . . . . 27890 1 30 . 1 1 33 33 TYR N N 15 2.262172848 0.193438034 . . . . . 27890 1 31 . 1 1 34 34 ARG N N 15 1.931498713 0.162883715 . . . . . 27890 1 32 . 1 1 35 35 ALA N N 15 1.99096011 0.095133055 . . . . . 27890 1 33 . 1 1 36 36 ASP N N 15 2.204301565 0.13161232 . . . . . 27890 1 34 . 1 1 37 37 GLU N N 15 1.732051706 0.085464359 . . . . . 27890 1 35 . 1 1 38 38 ARG N N 15 2.071035254 0.143022134 . . . . . 27890 1 36 . 1 1 39 39 PHE N N 15 1.976954365 0.239018473 . . . . . 27890 1 37 . 1 1 40 40 ALA N N 15 1.870552558 0.424292856 . . . . . 27890 1 38 . 1 1 40 40 ALA N N 15 1.894980808 0.266298131 . . . . . 27890 1 39 . 1 1 42 42 CYS N N 15 1.319665003 0.913418846 . . . . . 27890 1 40 . 1 1 45 45 PHE N N 15 1.331621186 0.347607372 . . . . . 27890 1 41 . 1 1 46 46 LYS N N 15 1.617936256 0.281382881 . . . . . 27890 1 42 . 1 1 47 47 ALA N N 15 1.925749036 0.187054894 . . . . . 27890 1 43 . 1 1 49 49 LEU N N 15 1.735141272 0.120009783 . . . . . 27890 1 44 . 1 1 50 50 VAL N N 15 1.90714849 0.586692701 . . . . . 27890 1 45 . 1 1 51 51 ALA N N 15 1.738610341 0.113187787 . . . . . 27890 1 46 . 1 1 52 52 ALA N N 15 1.722266324 0.112461569 . . . . . 27890 1 47 . 1 1 53 53 VAL N N 15 1.871042952 0.262291833 . . . . . 27890 1 48 . 1 1 54 54 LEU N N 15 1.896057058 0.177302583 . . . . . 27890 1 49 . 1 1 55 55 HIS N N 15 2.023463851 0.41155191 . . . . . 27890 1 50 . 1 1 56 56 GLN N N 15 1.735877491 0.108344851 . . . . . 27890 1 51 . 1 1 57 57 ASN N N 15 1.926824457 0.0881092 . . . . . 27890 1 52 . 1 1 59 59 LEU N N 15 1.686498102 0.471743567 . . . . . 27890 1 53 . 1 1 60 60 THR N N 15 1.702430525 0.13009336 . . . . . 27890 1 54 . 1 1 61 61 HIS N N 15 1.426685824 0.135001333 . . . . . 27890 1 55 . 1 1 62 62 LEU N N 15 1.676592775 0.149403429 . . . . . 27890 1 56 . 1 1 63 63 ASP N N 15 1.840689027 0.091800413 . . . . . 27890 1 57 . 1 1 64 64 LYS N N 15 1.892872891 0.146414055 . . . . . 27890 1 58 . 1 1 65 65 LEU N N 15 1.93417843 0.164585114 . . . . . 27890 1 59 . 1 1 66 66 ILE N N 15 2.086206898 0.370461508 . . . . . 27890 1 60 . 1 1 67 67 THR N N 15 1.879772033 0.1054359 . . . . . 27890 1 61 . 1 1 68 68 TYR N N 15 1.672901651 0.107259013 . . . . . 27890 1 62 . 1 1 69 69 THR N N 15 1.892855653 0.252220774 . . . . . 27890 1 63 . 1 1 70 70 SER N N 15 1.838520105 0.123008437 . . . . . 27890 1 64 . 1 1 71 71 ASP N N 15 1.758261663 0.082820958 . . . . . 27890 1 65 . 1 1 74 74 ARG N N 15 1.76780232 0.32485906 . . . . . 27890 1 66 . 1 1 74 74 ARG N N 15 1.614271083 0.449470024 . . . . . 27890 1 67 . 1 1 75 75 SER N N 15 1.637441037 0.214816345 . . . . . 27890 1 68 . 1 1 82 82 GLN N N 15 1.819599502 0.199575154 . . . . . 27890 1 69 . 1 1 83 83 HIS N N 15 1.907525677 0.235744445 . . . . . 27890 1 70 . 1 1 84 84 VAL N N 15 1.648658482 0.101330411 . . . . . 27890 1 71 . 1 1 85 85 GLN N N 15 1.719417664 0.107239082 . . . . . 27890 1 72 . 1 1 86 86 THR N N 15 1.877118285 0.182875239 . . . . . 27890 1 73 . 1 1 87 87 GLY N N 15 1.83813055 0.1163155 . . . . . 27890 1 74 . 1 1 88 88 MET N N 15 1.828633937 0.168174054 . . . . . 27890 1 75 . 1 1 89 89 THR N N 15 1.82374002 0.158830504 . . . . . 27890 1 76 . 1 1 90 90 ILE N N 15 1.658159893 0.156844587 . . . . . 27890 1 77 . 1 1 91 91 GLY N N 15 1.786756026 0.238823214 . . . . . 27890 1 78 . 1 1 92 92 GLN N N 15 1.854451384 0.135821554 . . . . . 27890 1 79 . 1 1 93 93 LEU N N 15 1.754231487 0.259523287 . . . . . 27890 1 80 . 1 1 94 94 CYS N N 15 1.673519914 0.137016226 . . . . . 27890 1 81 . 1 1 95 95 ASP N N 15 1.890221988 0.202674159 . . . . . 27890 1 82 . 1 1 96 96 ALA N N 15 1.871664444 0.161333186 . . . . . 27890 1 83 . 1 1 97 97 ALA N N 15 1.610384553 0.169518533 . . . . . 27890 1 84 . 1 1 97 97 ALA N N 15 1.675001268 0.23460982 . . . . . 27890 1 85 . 1 1 99 99 ARG N N 15 1.675579072 0.675178632 . . . . . 27890 1 86 . 1 1 102 102 ASP N N 15 1.595236311 0.572726378 . . . . . 27890 1 87 . 1 1 102 102 ASP N N 15 1.817454614 0.6560818 . . . . . 27890 1 88 . 1 1 105 105 ALA N N 15 1.669405988 0.689795878 . . . . . 27890 1 89 . 1 1 106 106 ALA N N 15 1.858439318 0.933238872 . . . . . 27890 1 90 . 1 1 107 107 ASN N N 15 1.594697126 0.26514223 . . . . . 27890 1 91 . 1 1 108 108 LEU N N 15 1.686819969 0.132224772 . . . . . 27890 1 92 . 1 1 109 109 LEU N N 15 1.517253457 0.183247754 . . . . . 27890 1 93 . 1 1 110 110 LEU N N 15 1.569365224 0.215163429 . . . . . 27890 1 94 . 1 1 111 111 ALA N N 15 1.606579161 0.096431737 . . . . . 27890 1 95 . 1 1 112 112 ASP N N 15 1.854247655 0.094323613 . . . . . 27890 1 96 . 1 1 113 113 LEU N N 15 1.815597865 0.129255124 . . . . . 27890 1 97 . 1 1 114 114 GLY N N 15 1.786758393 0.190576699 . . . . . 27890 1 98 . 1 1 115 115 GLY N N 15 1.496368706 0.101427403 . . . . . 27890 1 99 . 1 1 117 117 GLY N N 15 1.536565921 0.152418793 . . . . . 27890 1 100 . 1 1 118 118 GLY N N 15 1.451656098 0.066451265 . . . . . 27890 1 101 . 1 1 120 120 THR N N 15 1.721376623 0.269535431 . . . . . 27890 1 102 . 1 1 121 121 ALA N N 15 1.804027762 0.121373285 . . . . . 27890 1 103 . 1 1 122 122 ALA N N 15 1.844286173 0.193006629 . . . . . 27890 1 104 . 1 1 123 123 PHE N N 15 1.724994591 0.120555332 . . . . . 27890 1 105 . 1 1 124 124 THR N N 15 1.904426461 0.169880986 . . . . . 27890 1 106 . 1 1 125 125 GLY N N 15 1.863832057 0.1700817 . . . . . 27890 1 107 . 1 1 126 126 TYR N N 15 1.754582186 0.095783623 . . . . . 27890 1 108 . 1 1 127 127 LEU N N 15 1.845045813 0.151272834 . . . . . 27890 1 109 . 1 1 128 128 ARG N N 15 1.822693813 0.163952833 . . . . . 27890 1 110 . 1 1 129 129 SER N N 15 1.761390862 0.09565416 . . . . . 27890 1 111 . 1 1 130 130 LEU N N 15 1.847333839 0.090562373 . . . . . 27890 1 112 . 1 1 131 131 GLY N N 15 1.963053728 0.138032127 . . . . . 27890 1 113 . 1 1 132 132 ASP N N 15 1.883346027 0.092691875 . . . . . 27890 1 114 . 1 1 133 133 THR N N 15 2.01008171 0.135475177 . . . . . 27890 1 115 . 1 1 134 134 VAL N N 15 1.674435509 0.146387644 . . . . . 27890 1 116 . 1 1 135 135 SER N N 15 1.748284291 0.259768861 . . . . . 27890 1 117 . 1 1 136 136 ARG N N 15 1.79120662 0.240003706 . . . . . 27890 1 118 . 1 1 137 137 LEU N N 15 1.823115376 0.181703631 . . . . . 27890 1 119 . 1 1 138 138 ASP N N 15 1.764604484 0.560366826 . . . . . 27890 1 120 . 1 1 139 139 ALA N N 15 2.147266145 0.521305063 . . . . . 27890 1 121 . 1 1 139 139 ALA N N 15 2.087012715 0.575960127 . . . . . 27890 1 122 . 1 1 140 140 GLU N N 15 1.983905393 0.135150148 . . . . . 27890 1 123 . 1 1 141 141 GLU N N 15 1.542519706 0.582514603 . . . . . 27890 1 124 . 1 1 141 141 GLU N N 15 1.621574419 0.413166802 . . . . . 27890 1 125 . 1 1 143 143 GLU N N 15 2.084608194 0.480903104 . . . . . 27890 1 126 . 1 1 143 143 GLU N N 15 1.639757277 0.289440137 . . . . . 27890 1 127 . 1 1 144 144 LEU N N 15 1.336807098 0.147150332 . . . . . 27890 1 128 . 1 1 147 147 ASP N N 15 1.55046878 0.400650178 . . . . . 27890 1 129 . 1 1 150 150 GLY N N 15 2.000743659 0.197040387 . . . . . 27890 1 130 . 1 1 151 151 ASP N N 15 1.882714652 0.097373512 . . . . . 27890 1 131 . 1 1 152 152 GLU N N 15 1.894150889 0.143980332 . . . . . 27890 1 132 . 1 1 153 153 ARG N N 15 1.778563929 0.070806477 . . . . . 27890 1 133 . 1 1 155 155 THR N N 15 1.705284194 0.117168433 . . . . . 27890 1 134 . 1 1 156 156 THR N N 15 1.840113467 0.204557147 . . . . . 27890 1 135 . 1 1 157 157 THR N N 15 1.8932201 0.115895458 . . . . . 27890 1 136 . 1 1 159 159 HIS N N 15 1.820964279 0.154426322 . . . . . 27890 1 137 . 1 1 160 160 ALA N N 15 1.615515684 0.06658529 . . . . . 27890 1 138 . 1 1 161 161 ILE N N 15 1.803920547 0.144982708 . . . . . 27890 1 139 . 1 1 162 162 ALA N N 15 1.746406372 0.084087095 . . . . . 27890 1 140 . 1 1 163 163 LEU N N 15 1.876804826 0.143036773 . . . . . 27890 1 141 . 1 1 164 164 VAL N N 15 1.805396979 0.119481761 . . . . . 27890 1 142 . 1 1 165 165 LEU N N 15 1.72485187 0.129615241 . . . . . 27890 1 143 . 1 1 166 166 GLN N N 15 1.712796864 0.136478227 . . . . . 27890 1 144 . 1 1 167 167 GLN N N 15 1.830270563 0.139384456 . . . . . 27890 1 145 . 1 1 168 168 LEU N N 15 1.828366588 0.155946349 . . . . . 27890 1 146 . 1 1 169 169 VAL N N 15 1.876433286 0.144761113 . . . . . 27890 1 147 . 1 1 170 170 LEU N N 15 1.872870319 0.089343382 . . . . . 27890 1 148 . 1 1 171 171 GLY N N 15 2.04190227 0.096609845 . . . . . 27890 1 149 . 1 1 172 172 ASN N N 15 2.021795392 0.201044081 . . . . . 27890 1 150 . 1 1 173 173 ALA N N 15 1.990957746 0.09839849 . . . . . 27890 1 151 . 1 1 174 174 LEU N N 15 2.031390756 0.19860723 . . . . . 27890 1 152 . 1 1 177 177 ASP N N 15 1.711568664 0.064390068 . . . . . 27890 1 153 . 1 1 178 178 LYS N N 15 1.853445395 0.123248417 . . . . . 27890 1 154 . 1 1 179 179 ARG N N 15 1.731870576 0.148822365 . . . . . 27890 1 155 . 1 1 180 180 ALA N N 15 1.748971682 0.084720724 . . . . . 27890 1 156 . 1 1 181 181 LEU N N 15 1.838793497 0.103838826 . . . . . 27890 1 157 . 1 1 182 182 LEU N N 15 1.873771903 0.142622422 . . . . . 27890 1 158 . 1 1 183 183 THR N N 15 1.932662179 0.262627535 . . . . . 27890 1 159 . 1 1 184 184 ASP N N 15 1.67170132 0.13797702 . . . . . 27890 1 160 . 1 1 185 185 TRP N N 15 1.795850924 0.088378695 . . . . . 27890 1 161 . 1 1 186 186 MET N N 15 1.811599522 0.160470926 . . . . . 27890 1 162 . 1 1 187 187 ALA N N 15 1.719854829 0.36758366 . . . . . 27890 1 163 . 1 1 187 187 ALA N N 15 1.780647809 0.208849207 . . . . . 27890 1 164 . 1 1 188 188 ARG N N 15 1.834803974 0.162172649 . . . . . 27890 1 165 . 1 1 192 192 GLY N N 15 1.837740996 0.774780162 . . . . . 27890 1 166 . 1 1 193 193 ALA N N 15 1.678144143 0.456432768 . . . . . 27890 1 167 . 1 1 194 194 LYS N N 15 1.899655569 0.129323524 . . . . . 27890 1 168 . 1 1 195 195 ARG N N 15 2.162264715 0.184892039 . . . . . 27890 1 169 . 1 1 196 196 ILE N N 15 1.908453596 0.623263719 . . . . . 27890 1 170 . 1 1 197 197 ARG N N 15 1.965844032 0.719443101 . . . . . 27890 1 171 . 1 1 198 198 ALA N N 15 1.793631726 0.105999067 . . . . . 27890 1 172 . 1 1 199 199 GLY N N 15 1.951557356 0.161583835 . . . . . 27890 1 173 . 1 1 200 200 PHE N N 15 2.20227956 0.124520862 . . . . . 27890 1 174 . 1 1 202 202 ALA N N 15 1.914843939 0.076487366 . . . . . 27890 1 175 . 1 1 203 203 ASP N N 15 1.920078306 0.068023418 . . . . . 27890 1 176 . 1 1 204 204 TRP N N 15 1.76306174 0.10607697 . . . . . 27890 1 177 . 1 1 205 205 LYS N N 15 1.906764316 0.136883861 . . . . . 27890 1 178 . 1 1 206 206 VAL N N 15 1.775547194 0.147661418 . . . . . 27890 1 179 . 1 1 207 207 ILE N N 15 1.894173479 0.266452297 . . . . . 27890 1 180 . 1 1 208 208 ASP N N 15 1.833555065 0.180513108 . . . . . 27890 1 181 . 1 1 209 209 LYS N N 15 1.673499246 0.881766479 . . . . . 27890 1 182 . 1 1 214 214 ASP N N 15 1.872285672 0.222887697 . . . . . 27890 1 183 . 1 1 215 215 TYR N N 15 1.683121199 0.542375889 . . . . . 27890 1 184 . 1 1 215 215 TYR N N 15 2.110294507 0.537830706 . . . . . 27890 1 185 . 1 1 216 216 GLY N N 15 1.859861379 0.313704614 . . . . . 27890 1 186 . 1 1 216 216 GLY N N 15 1.824174743 0.40036462 . . . . . 27890 1 187 . 1 1 217 217 ARG N N 15 1.770999287 0.153196055 . . . . . 27890 1 188 . 1 1 218 218 ALA N N 15 1.78203142 0.17079623 . . . . . 27890 1 189 . 1 1 219 219 ASN N N 15 2.051697149 0.534342848 . . . . . 27890 1 190 . 1 1 220 220 ASP N N 15 1.94969841 0.190478921 . . . . . 27890 1 191 . 1 1 222 222 ALA N N 15 1.90404947 0.329155256 . . . . . 27890 1 192 . 1 1 223 223 VAL N N 15 1.651230741 0.354786974 . . . . . 27890 1 193 . 1 1 223 223 VAL N N 15 1.815184019 0.301145302 . . . . . 27890 1 194 . 1 1 224 224 VAL N N 15 1.701733564 0.163161884 . . . . . 27890 1 195 . 1 1 225 225 TRP N N 15 1.913606501 0.206046325 . . . . . 27890 1 196 . 1 1 226 226 SER N N 15 1.861365255 0.184735059 . . . . . 27890 1 197 . 1 1 228 228 THR N N 15 1.818338782 0.102445479 . . . . . 27890 1 198 . 1 1 229 229 GLY N N 15 1.726365553 0.088502908 . . . . . 27890 1 199 . 1 1 230 230 VAL N N 15 1.768885814 0.118296414 . . . . . 27890 1 200 . 1 1 232 232 TYR N N 15 1.835554463 0.194057217 . . . . . 27890 1 201 . 1 1 233 233 VAL N N 15 1.947052587 0.213291817 . . . . . 27890 1 202 . 1 1 234 234 VAL N N 15 1.993856406 0.162988211 . . . . . 27890 1 203 . 1 1 235 235 ALA N N 15 1.936745641 0.16360412 . . . . . 27890 1 204 . 1 1 236 236 VAL N N 15 1.979753259 0.231087149 . . . . . 27890 1 205 . 1 1 237 237 MET N N 15 2.149469135 0.239111793 . . . . . 27890 1 206 . 1 1 238 238 SER N N 15 2.015076322 0.167692362 . . . . . 27890 1 207 . 1 1 239 239 ASP N N 15 2.139710887 0.240605274 . . . . . 27890 1 208 . 1 1 240 240 ARG N N 15 2.179232985 0.341538651 . . . . . 27890 1 209 . 1 1 241 241 ALA N N 15 1.664923227 0.106273367 . . . . . 27890 1 210 . 1 1 242 242 GLY N N 15 1.532819466 0.081461087 . . . . . 27890 1 211 . 1 1 243 243 GLY N N 15 1.626443029 0.074789826 . . . . . 27890 1 212 . 1 1 244 244 GLY N N 15 1.350189161 0.048123121 . . . . . 27890 1 213 . 1 1 245 245 TYR N N 15 1.64913283 0.139550928 . . . . . 27890 1 214 . 1 1 246 246 ASP N N 15 1.669436419 0.120703452 . . . . . 27890 1 215 . 1 1 247 247 ALA N N 15 1.659145123 0.074919393 . . . . . 27890 1 216 . 1 1 248 248 GLU N N 15 1.78034217 0.131817536 . . . . . 27890 1 217 . 1 1 250 250 ARG N N 15 1.622120932 0.202405929 . . . . . 27890 1 218 . 1 1 251 251 GLU N N 15 1.799544027 0.18393464 . . . . . 27890 1 219 . 1 1 252 252 ALA N N 15 1.73154813 0.088585459 . . . . . 27890 1 220 . 1 1 253 253 LEU N N 15 1.828323546 0.171844038 . . . . . 27890 1 221 . 1 1 254 254 LEU N N 15 1.870668686 0.198775098 . . . . . 27890 1 222 . 1 1 255 255 ALA N N 15 1.714124511 0.113433013 . . . . . 27890 1 223 . 1 1 256 256 GLU N N 15 1.79913106 0.143200073 . . . . . 27890 1 224 . 1 1 257 257 ALA N N 15 1.860395054 0.142464932 . . . . . 27890 1 225 . 1 1 258 258 ALA N N 15 1.854306858 0.130744715 . . . . . 27890 1 226 . 1 1 259 259 THR N N 15 1.869870588 0.114298619 . . . . . 27890 1 227 . 1 1 260 260 CYS N N 15 1.687003139 0.191346844 . . . . . 27890 1 228 . 1 1 261 261 VAL N N 15 1.82497511 0.151747055 . . . . . 27890 1 229 . 1 1 262 262 ALA N N 15 1.53901882 0.071031271 . . . . . 27890 1 230 . 1 1 263 263 GLY N N 15 1.804391072 0.110312186 . . . . . 27890 1 231 . 1 1 264 264 VAL N N 15 1.795670591 0.120969164 . . . . . 27890 1 232 . 1 1 265 265 LEU N N 15 1.50457732 0.108986183 . . . . . 27890 1 233 . 1 1 266 266 ALA N N 15 1.108588496 0.016603868 . . . . . 27890 1 stop_ save_ ######################################## # Heteronuclear T2 relaxation values # ######################################## save_T2_CLA_850 _Heteronucl_T2_list.Sf_category heteronucl_T2_relaxation _Heteronucl_T2_list.Sf_framecode T2_CLA_850 _Heteronucl_T2_list.Entry_ID 27890 _Heteronucl_T2_list.ID 1 _Heteronucl_T2_list.Name . _Heteronucl_T2_list.Sample_condition_list_ID 1 _Heteronucl_T2_list.Sample_condition_list_label $sample_conditions_1 _Heteronucl_T2_list.Temp_calibration_method methanol _Heteronucl_T2_list.Temp_control_method 'temperature compensation block' _Heteronucl_T2_list.Spectrometer_frequency_1H 850 _Heteronucl_T2_list.T2_coherence_type S(+,-) _Heteronucl_T2_list.T2_val_units s _Heteronucl_T2_list.Rex_units s-1 _Heteronucl_T2_list.Details 'T2 of 15N in backbone amides.' _Heteronucl_T2_list.Text_data_format . _Heteronucl_T2_list.Text_data . loop_ _Heteronucl_T2_experiment.Experiment_ID _Heteronucl_T2_experiment.Experiment_name _Heteronucl_T2_experiment.Sample_ID _Heteronucl_T2_experiment.Sample_label _Heteronucl_T2_experiment.Sample_state _Heteronucl_T2_experiment.Entry_ID _Heteronucl_T2_experiment.Heteronucl_T2_list_ID 4 'Pseudo-3D T2' . . . 27890 1 stop_ loop_ _Heteronucl_T2_software.Software_ID _Heteronucl_T2_software.Software_label _Heteronucl_T2_software.Method_ID _Heteronucl_T2_software.Method_label _Heteronucl_T2_software.Entry_ID _Heteronucl_T2_software.Heteronucl_T2_list_ID 1 $TOPSPIN . . 27890 1 3 $FuDa . . 27890 1 stop_ loop_ _T2.ID _T2.Assembly_atom_ID _T2.Entity_assembly_ID _T2.Entity_ID _T2.Comp_index_ID _T2.Seq_ID _T2.Comp_ID _T2.Atom_ID _T2.Atom_type _T2.Atom_isotope_number _T2.T2_val _T2.T2_val_err _T2.Rex_val _T2.Rex_err _T2.Resonance_ID _T2.Auth_entity_assembly_ID _T2.Auth_seq_ID _T2.Auth_comp_ID _T2.Auth_atom_ID _T2.Entry_ID _T2.Heteronucl_T2_list_ID 1 . 1 1 3 3 LEU N N 15 0.05371041 0.00406114 . . . . . . . 27890 1 2 . 1 1 4 4 ALA N N 15 0.042870264 0.001703312 . . . . . . . 27890 1 3 . 1 1 5 5 ASP N N 15 0.036636984 0.003042175 . . . . . . . 27890 1 4 . 1 1 6 6 ARG N N 15 0.043368903 0.004261187 . . . . . . . 27890 1 5 . 1 1 7 7 PHE N N 15 0.050318565 0.003701159 . . . . . . . 27890 1 6 . 1 1 8 8 ALA N N 15 0.0481598 0.004515222 . . . . . . . 27890 1 7 . 1 1 9 9 GLU N N 15 0.040934345 0.002451627 . . . . . . . 27890 1 8 . 1 1 10 10 LEU N N 15 0.035944641 0.003083478 . . . . . . . 27890 1 9 . 1 1 11 11 GLU N N 15 0.038142097 0.00397259 . . . . . . . 27890 1 10 . 1 1 12 12 ARG N N 15 0.034824428 0.001922141 . . . . . . . 27890 1 11 . 1 1 13 13 ARG N N 15 0.036371505 0.002840001 . . . . . . . 27890 1 12 . 1 1 14 14 TYR N N 15 0.038214739 0.002898604 . . . . . . . 27890 1 13 . 1 1 15 15 ASP N N 15 0.036656175 0.002083738 . . . . . . . 27890 1 14 . 1 1 16 16 ALA N N 15 0.041525873 0.001690882 . . . . . . . 27890 1 15 . 1 1 17 17 ARG N N 15 0.036971918 0.002533449 . . . . . . . 27890 1 16 . 1 1 18 18 LEU N N 15 0.036609861 0.007119064 . . . . . . . 27890 1 17 . 1 1 19 19 GLY N N 15 0.040975109 0.00285513 . . . . . . . 27890 1 18 . 1 1 20 20 VAL N N 15 0.038884611 0.002983293 . . . . . . . 27890 1 19 . 1 1 21 21 TYR N N 15 0.03429424 0.002623197 . . . . . . . 27890 1 20 . 1 1 22 22 VAL N N 15 0.03068877 0.002823512 . . . . . . . 27890 1 21 . 1 1 24 24 ALA N N 15 0.039347434 0.001349889 . . . . . . . 27890 1 22 . 1 1 25 25 THR N N 15 0.039144508 0.001620382 . . . . . . . 27890 1 23 . 1 1 26 26 GLY N N 15 0.040443481 0.004042624 . . . . . . . 27890 1 24 . 1 1 27 27 THR N N 15 0.040470685 0.001931643 . . . . . . . 27890 1 25 . 1 1 28 28 THR N N 15 0.041773328 0.001854506 . . . . . . . 27890 1 26 . 1 1 29 29 ALA N N 15 0.042258686 0.001437419 . . . . . . . 27890 1 27 . 1 1 30 30 ALA N N 15 0.042338196 0.001414274 . . . . . . . 27890 1 28 . 1 1 31 31 ILE N N 15 0.035738975 0.003209163 . . . . . . . 27890 1 29 . 1 1 32 32 GLU N N 15 0.042788386 0.002217031 . . . . . . . 27890 1 30 . 1 1 33 33 TYR N N 15 0.034718255 0.002198194 . . . . . . . 27890 1 31 . 1 1 34 34 ARG N N 15 0.030230114 0.002266667 . . . . . . . 27890 1 32 . 1 1 35 35 ALA N N 15 0.034399072 0.001461157 . . . . . . . 27890 1 33 . 1 1 36 36 ASP N N 15 0.040625674 0.001897728 . . . . . . . 27890 1 34 . 1 1 37 37 GLU N N 15 0.039621182 0.001347417 . . . . . . . 27890 1 35 . 1 1 38 38 ARG N N 15 0.042528566 0.002053612 . . . . . . . 27890 1 36 . 1 1 39 39 PHE N N 15 0.040816336 0.003563039 . . . . . . . 27890 1 37 . 1 1 40 40 ALA N N 15 0.041924 0.005261209 . . . . . . . 27890 1 38 . 1 1 40 40 ALA N N 15 0.036570569 0.009516322 . . . . . . . 27890 1 39 . 1 1 42 42 CYS N N 15 0.037366497 0.018241348 . . . . . . . 27890 1 40 . 1 1 45 45 PHE N N 15 0.021156192 0.006886704 . . . . . . . 27890 1 41 . 1 1 46 46 LYS N N 15 0.067547692 0.007772325 . . . . . . . 27890 1 42 . 1 1 47 47 ALA N N 15 0.033876431 0.00311204 . . . . . . . 27890 1 43 . 1 1 49 49 LEU N N 15 0.044449815 0.00225292 . . . . . . . 27890 1 44 . 1 1 50 50 VAL N N 15 0.027640726 0.004731005 . . . . . . . 27890 1 45 . 1 1 51 51 ALA N N 15 0.035909955 0.001889425 . . . . . . . 27890 1 46 . 1 1 52 52 ALA N N 15 0.047481633 0.002225856 . . . . . . . 27890 1 47 . 1 1 53 53 VAL N N 15 0.082072271 0.003311953 . . . . . . . 27890 1 48 . 1 1 54 54 LEU N N 15 0.034023167 0.002558852 . . . . . . . 27890 1 49 . 1 1 55 55 HIS N N 15 0.035320867 0.0038872 . . . . . . . 27890 1 50 . 1 1 56 56 GLN N N 15 0.049291348 0.003763566 . . . . . . . 27890 1 51 . 1 1 57 57 ASN N N 15 0.036709492 0.001400937 . . . . . . . 27890 1 52 . 1 1 59 59 LEU N N 15 0.032390253 0.009174655 . . . . . . . 27890 1 53 . 1 1 60 60 THR N N 15 0.039928286 0.002792878 . . . . . . . 27890 1 54 . 1 1 61 61 HIS N N 15 0.076087138 0.004571972 . . . . . . . 27890 1 55 . 1 1 62 62 LEU N N 15 0.03971466 0.003377301 . . . . . . . 27890 1 56 . 1 1 63 63 ASP N N 15 0.039160822 0.001833755 . . . . . . . 27890 1 57 . 1 1 64 64 LYS N N 15 0.037990882 0.003566145 . . . . . . . 27890 1 58 . 1 1 65 65 LEU N N 15 0.03374003 0.004482206 . . . . . . . 27890 1 59 . 1 1 66 66 ILE N N 15 0.032812597 0.006755221 . . . . . . . 27890 1 60 . 1 1 67 67 THR N N 15 0.043057708 0.002632384 . . . . . . . 27890 1 61 . 1 1 68 68 TYR N N 15 0.049565464 0.003061641 . . . . . . . 27890 1 62 . 1 1 69 69 THR N N 15 0.031483367 0.004545349 . . . . . . . 27890 1 63 . 1 1 70 70 SER N N 15 0.035423717 0.002243593 . . . . . . . 27890 1 64 . 1 1 71 71 ASP N N 15 0.037960525 0.001418352 . . . . . . . 27890 1 65 . 1 1 74 74 ARG N N 15 0.038383171 0.00731275 . . . . . . . 27890 1 66 . 1 1 74 74 ARG N N 15 0.039608681 0.011551024 . . . . . . . 27890 1 67 . 1 1 75 75 SER N N 15 0.041146066 0.006148991 . . . . . . . 27890 1 68 . 1 1 82 82 GLN N N 15 0.038392671 0.004936364 . . . . . . . 27890 1 69 . 1 1 83 83 HIS N N 15 0.038178019 0.004463024 . . . . . . . 27890 1 70 . 1 1 84 84 VAL N N 15 0.043578765 0.002352956 . . . . . . . 27890 1 71 . 1 1 85 85 GLN N N 15 0.03112003 0.001950144 . . . . . . . 27890 1 72 . 1 1 86 86 THR N N 15 0.031345221 0.002359244 . . . . . . . 27890 1 73 . 1 1 87 87 GLY N N 15 0.040443172 0.001757245 . . . . . . . 27890 1 74 . 1 1 88 88 MET N N 15 0.035919302 0.002846755 . . . . . . . 27890 1 75 . 1 1 89 89 THR N N 15 0.036656222 0.003303621 . . . . . . . 27890 1 76 . 1 1 90 90 ILE N N 15 0.038746759 0.003840885 . . . . . . . 27890 1 77 . 1 1 91 91 GLY N N 15 0.035446889 0.00462297 . . . . . . . 27890 1 78 . 1 1 92 92 GLN N N 15 0.03851996 0.001520088 . . . . . . . 27890 1 79 . 1 1 93 93 LEU N N 15 0.036009676 0.0058585 . . . . . . . 27890 1 80 . 1 1 94 94 CYS N N 15 0.079130972 0.002810933 . . . . . . . 27890 1 81 . 1 1 95 95 ASP N N 15 0.034778635 0.003507403 . . . . . . . 27890 1 82 . 1 1 96 96 ALA N N 15 0.03423921 0.002838912 . . . . . . . 27890 1 83 . 1 1 97 97 ALA N N 15 0.035303546 0.003678182 . . . . . . . 27890 1 84 . 1 1 97 97 ALA N N 15 0.034905651 0.003274171 . . . . . . . 27890 1 85 . 1 1 99 99 ARG N N 15 0.028735534 0.010762123 . . . . . . . 27890 1 86 . 1 1 102 102 ASP N N 15 0.032050307 0.009302708 . . . . . . . 27890 1 87 . 1 1 102 102 ASP N N 15 0.030065563 0.022092959 . . . . . . . 27890 1 88 . 1 1 105 105 ALA N N 15 0.025834718 0.018612351 . . . . . . . 27890 1 89 . 1 1 106 106 ALA N N 15 0.013190168 0.023940047 . . . . . . . 27890 1 90 . 1 1 107 107 ASN N N 15 0.064781466 0.006393584 . . . . . . . 27890 1 91 . 1 1 108 108 LEU N N 15 0.036455365 0.002272842 . . . . . . . 27890 1 92 . 1 1 109 109 LEU N N 15 0.074155703 0.005035833 . . . . . . . 27890 1 93 . 1 1 110 110 LEU N N 15 0.048859686 0.004895971 . . . . . . . 27890 1 94 . 1 1 111 111 ALA N N 15 0.037766877 0.002491388 . . . . . . . 27890 1 95 . 1 1 112 112 ASP N N 15 0.040935364 0.001637358 . . . . . . . 27890 1 96 . 1 1 113 113 LEU N N 15 0.038470479 0.002116395 . . . . . . . 27890 1 97 . 1 1 114 114 GLY N N 15 0.04650674 0.004628721 . . . . . . . 27890 1 98 . 1 1 115 115 GLY N N 15 0.044084786 0.004504659 . . . . . . . 27890 1 99 . 1 1 117 117 GLY N N 15 0.052833769 0.005718593 . . . . . . . 27890 1 100 . 1 1 118 118 GLY N N 15 0.040254328 0.002053207 . . . . . . . 27890 1 101 . 1 1 120 120 THR N N 15 0.035615589 0.00369182 . . . . . . . 27890 1 102 . 1 1 121 121 ALA N N 15 0.035024086 0.001941939 . . . . . . . 27890 1 103 . 1 1 122 122 ALA N N 15 0.036066239 0.003371271 . . . . . . . 27890 1 104 . 1 1 123 123 PHE N N 15 0.037128568 0.002419654 . . . . . . . 27890 1 105 . 1 1 124 124 THR N N 15 0.033643352 0.002462569 . . . . . . . 27890 1 106 . 1 1 125 125 GLY N N 15 0.035886974 0.002738599 . . . . . . . 27890 1 107 . 1 1 126 126 TYR N N 15 0.035165548 0.001869303 . . . . . . . 27890 1 108 . 1 1 127 127 LEU N N 15 0.034369015 0.001982468 . . . . . . . 27890 1 109 . 1 1 128 128 ARG N N 15 0.041307191 0.003748689 . . . . . . . 27890 1 110 . 1 1 129 129 SER N N 15 0.037463438 0.001933876 . . . . . . . 27890 1 111 . 1 1 130 130 LEU N N 15 0.041796776 0.001721219 . . . . . . . 27890 1 112 . 1 1 131 131 GLY N N 15 0.032997446 0.00199053 . . . . . . . 27890 1 113 . 1 1 132 132 ASP N N 15 0.035793814 0.001284704 . . . . . . . 27890 1 114 . 1 1 133 133 THR N N 15 0.040238431 0.002147744 . . . . . . . 27890 1 115 . 1 1 134 134 VAL N N 15 0.035146339 0.002787655 . . . . . . . 27890 1 116 . 1 1 135 135 SER N N 15 0.034420076 0.005295257 . . . . . . . 27890 1 117 . 1 1 136 136 ARG N N 15 0.025426918 0.00397986 . . . . . . . 27890 1 118 . 1 1 137 137 LEU N N 15 0.03855687 0.002984035 . . . . . . . 27890 1 119 . 1 1 138 138 ASP N N 15 0.034564662 0.011431539 . . . . . . . 27890 1 120 . 1 1 139 139 ALA N N 15 0.033771783 0.005770397 . . . . . . . 27890 1 121 . 1 1 139 139 ALA N N 15 0.036091742 0.010865186 . . . . . . . 27890 1 122 . 1 1 140 140 GLU N N 15 0.059790853 0.003258607 . . . . . . . 27890 1 123 . 1 1 141 141 GLU N N 15 0.030455313 0.008639918 . . . . . . . 27890 1 124 . 1 1 141 141 GLU N N 15 0.025512349 0.008773113 . . . . . . . 27890 1 125 . 1 1 143 143 GLU N N 15 0.039027967 0.006912191 . . . . . . . 27890 1 126 . 1 1 143 143 GLU N N 15 0.031119196 0.007060843 . . . . . . . 27890 1 127 . 1 1 144 144 LEU N N 15 0.026263053 0.004267794 . . . . . . . 27890 1 128 . 1 1 147 147 ASP N N 15 0.029605933 0.007511064 . . . . . . . 27890 1 129 . 1 1 150 150 GLY N N 15 0.041220009 0.003975041 . . . . . . . 27890 1 130 . 1 1 151 151 ASP N N 15 0.040700228 0.001650371 . . . . . . . 27890 1 131 . 1 1 152 152 GLU N N 15 0.038972697 0.002366255 . . . . . . . 27890 1 132 . 1 1 153 153 ARG N N 15 0.042323708 0.001086412 . . . . . . . 27890 1 133 . 1 1 155 155 THR N N 15 0.038019332 0.002425259 . . . . . . . 27890 1 134 . 1 1 156 156 THR N N 15 0.041067939 0.00394992 . . . . . . . 27890 1 135 . 1 1 157 157 THR N N 15 0.039449707 0.002081055 . . . . . . . 27890 1 136 . 1 1 159 159 HIS N N 15 0.039640734 0.003109646 . . . . . . . 27890 1 137 . 1 1 160 160 ALA N N 15 0.041717424 0.002006461 . . . . . . . 27890 1 138 . 1 1 161 161 ILE N N 15 0.035260935 0.002558618 . . . . . . . 27890 1 139 . 1 1 162 162 ALA N N 15 0.029939167 0.001598026 . . . . . . . 27890 1 140 . 1 1 163 163 LEU N N 15 0.038359209 0.002054883 . . . . . . . 27890 1 141 . 1 1 164 164 VAL N N 15 0.041065477 0.002166498 . . . . . . . 27890 1 142 . 1 1 165 165 LEU N N 15 0.041235451 0.002824439 . . . . . . . 27890 1 143 . 1 1 166 166 GLN N N 15 0.036014754 0.002856296 . . . . . . . 27890 1 144 . 1 1 167 167 GLN N N 15 0.03691415 0.002132989 . . . . . . . 27890 1 145 . 1 1 168 168 LEU N N 15 0.036849529 0.002582028 . . . . . . . 27890 1 146 . 1 1 169 169 VAL N N 15 0.04141419 0.002254776 . . . . . . . 27890 1 147 . 1 1 170 170 LEU N N 15 0.035693948 0.001215638 . . . . . . . 27890 1 148 . 1 1 171 171 GLY N N 15 0.046233689 0.002049256 . . . . . . . 27890 1 149 . 1 1 172 172 ASN N N 15 0.040448492 0.003588974 . . . . . . . 27890 1 150 . 1 1 173 173 ALA N N 15 0.038256996 0.001497192 . . . . . . . 27890 1 151 . 1 1 174 174 LEU N N 15 0.035440835 0.003003723 . . . . . . . 27890 1 152 . 1 1 177 177 ASP N N 15 0.039559034 0.001432337 . . . . . . . 27890 1 153 . 1 1 178 178 LYS N N 15 0.049948717 0.002946668 . . . . . . . 27890 1 154 . 1 1 179 179 ARG N N 15 0.038813085 0.002721409 . . . . . . . 27890 1 155 . 1 1 180 180 ALA N N 15 0.039647305 0.001880045 . . . . . . . 27890 1 156 . 1 1 181 181 LEU N N 15 0.037398973 0.002026403 . . . . . . . 27890 1 157 . 1 1 182 182 LEU N N 15 0.040445021 0.002687182 . . . . . . . 27890 1 158 . 1 1 183 183 THR N N 15 0.037901942 0.004888274 . . . . . . . 27890 1 159 . 1 1 184 184 ASP N N 15 0.039512057 0.003117333 . . . . . . . 27890 1 160 . 1 1 185 185 TRP N N 15 0.039487402 0.001725025 . . . . . . . 27890 1 161 . 1 1 186 186 MET N N 15 0.039271302 0.003031059 . . . . . . . 27890 1 162 . 1 1 187 187 ALA N N 15 0.029893017 0.003513823 . . . . . . . 27890 1 163 . 1 1 187 187 ALA N N 15 0.034700343 0.007898334 . . . . . . . 27890 1 164 . 1 1 188 188 ARG N N 15 0.039579243 0.002580742 . . . . . . . 27890 1 165 . 1 1 192 192 GLY N N 15 0.02715981 0.010260326 . . . . . . . 27890 1 166 . 1 1 193 193 ALA N N 15 0.070862647 0.008073325 . . . . . . . 27890 1 167 . 1 1 194 194 LYS N N 15 0.041519973 0.002708325 . . . . . . . 27890 1 168 . 1 1 195 195 ARG N N 15 0.037818933 0.003019605 . . . . . . . 27890 1 169 . 1 1 196 196 ILE N N 15 0.025950485 0.007486839 . . . . . . . 27890 1 170 . 1 1 197 197 ARG N N 15 0.030804283 0.009579049 . . . . . . . 27890 1 171 . 1 1 198 198 ALA N N 15 0.037725711 0.001933852 . . . . . . . 27890 1 172 . 1 1 199 199 GLY N N 15 0.036252651 0.00308724 . . . . . . . 27890 1 173 . 1 1 200 200 PHE N N 15 0.039517381 0.001728372 . . . . . . . 27890 1 174 . 1 1 202 202 ALA N N 15 0.04359788 0.001219231 . . . . . . . 27890 1 175 . 1 1 203 203 ASP N N 15 0.036894851 0.001090934 . . . . . . . 27890 1 176 . 1 1 204 204 TRP N N 15 0.040878459 0.002095912 . . . . . . . 27890 1 177 . 1 1 205 205 LYS N N 15 0.038286441 0.002685084 . . . . . . . 27890 1 178 . 1 1 206 206 VAL N N 15 0.055028471 0.003704938 . . . . . . . 27890 1 179 . 1 1 207 207 ILE N N 15 0.032447182 0.004583255 . . . . . . . 27890 1 180 . 1 1 208 208 ASP N N 15 0.041822435 0.002852376 . . . . . . . 27890 1 181 . 1 1 209 209 LYS N N 15 0.027335904 0.016607726 . . . . . . . 27890 1 182 . 1 1 214 214 ASP N N 15 0.104222705 0.008471761 . . . . . . . 27890 1 183 . 1 1 215 215 TYR N N 15 0.043245251 0.008806709 . . . . . . . 27890 1 184 . 1 1 215 215 TYR N N 15 0.035335058 0.009405969 . . . . . . . 27890 1 185 . 1 1 216 216 GLY N N 15 0.033385995 0.00776205 . . . . . . . 27890 1 186 . 1 1 216 216 GLY N N 15 0.032121572 0.004776335 . . . . . . . 27890 1 187 . 1 1 217 217 ARG N N 15 0.042158332 0.002845448 . . . . . . . 27890 1 188 . 1 1 218 218 ALA N N 15 0.042479325 0.002373824 . . . . . . . 27890 1 189 . 1 1 219 219 ASN N N 15 0.04152174 0.011392761 . . . . . . . 27890 1 190 . 1 1 220 220 ASP N N 15 0.04053451 0.003323807 . . . . . . . 27890 1 191 . 1 1 222 222 ALA N N 15 0.034515143 0.004387988 . . . . . . . 27890 1 192 . 1 1 223 223 VAL N N 15 0.046613232 0.007198075 . . . . . . . 27890 1 193 . 1 1 223 223 VAL N N 15 0.061712591 0.008391131 . . . . . . . 27890 1 194 . 1 1 224 224 VAL N N 15 0.036343056 0.005596641 . . . . . . . 27890 1 195 . 1 1 225 225 TRP N N 15 0.046531308 0.0043822 . . . . . . . 27890 1 196 . 1 1 226 226 SER N N 15 0.037591213 0.003428461 . . . . . . . 27890 1 197 . 1 1 228 228 THR N N 15 0.044268998 0.002124208 . . . . . . . 27890 1 198 . 1 1 229 229 GLY N N 15 0.041794171 0.001599248 . . . . . . . 27890 1 199 . 1 1 230 230 VAL N N 15 0.037515061 0.001988735 . . . . . . . 27890 1 200 . 1 1 232 232 TYR N N 15 0.040385581 0.003204617 . . . . . . . 27890 1 201 . 1 1 233 233 VAL N N 15 0.038485439 0.003473201 . . . . . . . 27890 1 202 . 1 1 234 234 VAL N N 15 0.039425204 0.002174703 . . . . . . . 27890 1 203 . 1 1 235 235 ALA N N 15 0.034711888 0.003368096 . . . . . . . 27890 1 204 . 1 1 236 236 VAL N N 15 0.035922752 0.002413584 . . . . . . . 27890 1 205 . 1 1 237 237 MET N N 15 0.03740371 0.003529925 . . . . . . . 27890 1 206 . 1 1 238 238 SER N N 15 0.034948127 0.002443776 . . . . . . . 27890 1 207 . 1 1 239 239 ASP N N 15 0.032257442 0.002782143 . . . . . . . 27890 1 208 . 1 1 240 240 ARG N N 15 0.037253878 0.004257825 . . . . . . . 27890 1 209 . 1 1 241 241 ALA N N 15 0.045668043 0.001704943 . . . . . . . 27890 1 210 . 1 1 242 242 GLY N N 15 0.043685411 0.001823392 . . . . . . . 27890 1 211 . 1 1 243 243 GLY N N 15 0.044225562 0.001596459 . . . . . . . 27890 1 212 . 1 1 244 244 GLY N N 15 0.046040504 0.001374755 . . . . . . . 27890 1 213 . 1 1 245 245 TYR N N 15 0.040704152 0.002522587 . . . . . . . 27890 1 214 . 1 1 246 246 ASP N N 15 0.039137866 0.002549447 . . . . . . . 27890 1 215 . 1 1 247 247 ALA N N 15 0.036415047 0.001316806 . . . . . . . 27890 1 216 . 1 1 248 248 GLU N N 15 0.03815657 0.002750295 . . . . . . . 27890 1 217 . 1 1 250 250 ARG N N 15 0.044902544 0.004883868 . . . . . . . 27890 1 218 . 1 1 251 251 GLU N N 15 0.039307403 0.003812373 . . . . . . . 27890 1 219 . 1 1 252 252 ALA N N 15 0.036282348 0.001781024 . . . . . . . 27890 1 220 . 1 1 253 253 LEU N N 15 0.038018983 0.00349957 . . . . . . . 27890 1 221 . 1 1 254 254 LEU N N 15 0.035788867 0.00313981 . . . . . . . 27890 1 222 . 1 1 255 255 ALA N N 15 0.037451402 0.00242391 . . . . . . . 27890 1 223 . 1 1 256 256 GLU N N 15 0.038276565 0.002977706 . . . . . . . 27890 1 224 . 1 1 257 257 ALA N N 15 0.034896424 0.002647176 . . . . . . . 27890 1 225 . 1 1 258 258 ALA N N 15 0.037660754 0.002194981 . . . . . . . 27890 1 226 . 1 1 259 259 THR N N 15 0.040059067 0.002374153 . . . . . . . 27890 1 227 . 1 1 260 260 CYS N N 15 0.037367291 0.002312663 . . . . . . . 27890 1 228 . 1 1 261 261 VAL N N 15 0.040374006 0.003414613 . . . . . . . 27890 1 229 . 1 1 262 262 ALA N N 15 0.055409067 0.002006056 . . . . . . . 27890 1 230 . 1 1 263 263 GLY N N 15 0.04343258 0.002487305 . . . . . . . 27890 1 231 . 1 1 264 264 VAL N N 15 0.034741553 0.003548671 . . . . . . . 27890 1 232 . 1 1 265 265 LEU N N 15 0.047962617 0.003312228 . . . . . . . 27890 1 233 . 1 1 266 266 ALA N N 15 0.065653073 0.000997879 . . . . . . . 27890 1 stop_ save_ save_CPMG_CLA_850 _Heteronucl_T2_list.Sf_category heteronucl_T2_relaxation _Heteronucl_T2_list.Sf_framecode CPMG_CLA_850 _Heteronucl_T2_list.Entry_ID 27890 _Heteronucl_T2_list.ID 2 _Heteronucl_T2_list.Name . _Heteronucl_T2_list.Sample_condition_list_ID 1 _Heteronucl_T2_list.Sample_condition_list_label $sample_conditions_1 _Heteronucl_T2_list.Temp_calibration_method methanol _Heteronucl_T2_list.Temp_control_method 'temperature compensation block' _Heteronucl_T2_list.Spectrometer_frequency_1H 850 _Heteronucl_T2_list.T2_coherence_type S(+,-) _Heteronucl_T2_list.T2_val_units s-1 _Heteronucl_T2_list.Rex_units s-1 _Heteronucl_T2_list.Details 'Dispersion of 15N R2 in backbone amides.' _Heteronucl_T2_list.Text_data_format . _Heteronucl_T2_list.Text_data . loop_ _Heteronucl_T2_experiment.Experiment_ID _Heteronucl_T2_experiment.Experiment_name _Heteronucl_T2_experiment.Sample_ID _Heteronucl_T2_experiment.Sample_label _Heteronucl_T2_experiment.Sample_state _Heteronucl_T2_experiment.Entry_ID _Heteronucl_T2_experiment.Heteronucl_T2_list_ID 5 'Pseudo-3D CPMG-RD' . . . 27890 2 stop_ loop_ _Heteronucl_T2_software.Software_ID _Heteronucl_T2_software.Software_label _Heteronucl_T2_software.Method_ID _Heteronucl_T2_software.Method_label _Heteronucl_T2_software.Entry_ID _Heteronucl_T2_software.Heteronucl_T2_list_ID 1 $TOPSPIN . . 27890 2 3 $FuDa . . 27890 2 stop_ loop_ _T2.ID _T2.Assembly_atom_ID _T2.Entity_assembly_ID _T2.Entity_ID _T2.Comp_index_ID _T2.Seq_ID _T2.Comp_ID _T2.Atom_ID _T2.Atom_type _T2.Atom_isotope_number _T2.T2_val _T2.T2_val_err _T2.Rex_val _T2.Rex_err _T2.Resonance_ID _T2.Auth_entity_assembly_ID _T2.Auth_seq_ID _T2.Auth_comp_ID _T2.Auth_atom_ID _T2.Entry_ID _T2.Heteronucl_T2_list_ID 1 . 1 1 5 5 ASP N N 15 . . -1.077535 0.2447737 . . . . . 27890 2 2 . 1 1 6 6 ARG N N 15 . . -0.876575 0.6031735 . . . . . 27890 2 3 . 1 1 7 7 PHE N N 15 . . -1.14733 1.302752 . . . . . 27890 2 4 . 1 1 8 8 ALA N N 15 . . -0.3878 0.8678644 . . . . . 27890 2 5 . 1 1 9 9 GLU N N 15 . . -1.823235 1.321628 . . . . . 27890 2 6 . 1 1 10 10 LEU N N 15 . . -1.110235 2.593131 . . . . . 27890 2 7 . 1 1 12 12 ARG N N 15 . . -0.30562 0.253403 . . . . . 27890 2 8 . 1 1 13 13 ARG N N 15 . . -0.572605 1.368257 . . . . . 27890 2 9 . 1 1 14 14 TYR N N 15 . . -0.819485 0.9840115 . . . . . 27890 2 10 . 1 1 15 15 ASP N N 15 . . 0.00157 0.5969944 . . . . . 27890 2 11 . 1 1 16 16 ALA N N 15 . . 0.465745 1.424942 . . . . . 27890 2 12 . 1 1 17 17 ARG N N 15 . . -0.879365 1.414582 . . . . . 27890 2 13 . 1 1 18 18 LEU N N 15 . . -0.156655 1.607133 . . . . . 27890 2 14 . 1 1 19 19 GLY N N 15 . . -0.461015 1.250977 . . . . . 27890 2 15 . 1 1 20 20 VAL N N 15 . . -0.934225 1.599401 . . . . . 27890 2 16 . 1 1 21 21 TYR N N 15 . . -0.410515 1.857494 . . . . . 27890 2 17 . 1 1 22 22 VAL N N 15 . . -0.773085 0.5412865 . . . . . 27890 2 18 . 1 1 24 24 ALA N N 15 . . 0.604925 0.7008661 . . . . . 27890 2 19 . 1 1 25 25 THR N N 15 . . 0.06758 0.9060628 . . . . . 27890 2 20 . 1 1 26 26 GLY N N 15 . . -0.11388 2.670158 . . . . . 27890 2 21 . 1 1 27 27 THR N N 15 . . -1.34799 0.4536045 . . . . . 27890 2 22 . 1 1 28 28 THR N N 15 . . -0.615985 0.6799555 . . . . . 27890 2 23 . 1 1 29 29 ALA N N 15 . . 0.18917 0.78537 . . . . . 27890 2 24 . 1 1 30 30 ALA N N 15 . . -0.66394 0.3703 . . . . . 27890 2 25 . 1 1 31 31 ILE N N 15 . . -0.226525 1.410171 . . . . . 27890 2 26 . 1 1 32 32 GLU N N 15 . . -0.45665 1.059712 . . . . . 27890 2 27 . 1 1 33 33 TYR N N 15 . . 0.043285 0.7580167 . . . . . 27890 2 28 . 1 1 34 34 ARG N N 15 . . 1.1789 1.100907 . . . . . 27890 2 29 . 1 1 35 35 ALA N N 15 . . -0.59427 0.8189334 . . . . . 27890 2 30 . 1 1 36 36 ASP N N 15 . . -0.428945 0.7095615 . . . . . 27890 2 31 . 1 1 37 37 GLU N N 15 . . -0.80049 0.6310921 . . . . . 27890 2 32 . 1 1 38 38 ARG N N 15 . . -0.147905 1.564798 . . . . . 27890 2 33 . 1 1 39 39 PHE N N 15 . . 0.52309 1.477745 . . . . . 27890 2 34 . 1 1 40 40 ALA N N 15 . . -2.20208 4.446398 . . . . . 27890 2 35 . 1 1 42 42 CYS N N 15 . . 5.129525 2.798501 . . . . . 27890 2 36 . 1 1 45 45 PHE N N 15 . . 2.551405 1.245703 . . . . . 27890 2 37 . 1 1 47 47 ALA N N 15 . . 0.699925 1.419319 . . . . . 27890 2 38 . 1 1 49 49 LEU N N 15 . . 0.724845 1.300398 . . . . . 27890 2 39 . 1 1 50 50 VAL N N 15 . . -4.294005 2.305147 . . . . . 27890 2 40 . 1 1 50 50 VAL N N 15 . . -0.16427 1.038957 . . . . . 27890 2 41 . 1 1 51 51 ALA N N 15 . . -0.54469 1.637944 . . . . . 27890 2 42 . 1 1 52 52 ALA N N 15 . . -0.360865 0.7665234 . . . . . 27890 2 43 . 1 1 53 53 VAL N N 15 . . -1.578455 1.552334 . . . . . 27890 2 44 . 1 1 53 53 VAL N N 15 . . -0.207805 1.165355 . . . . . 27890 2 45 . 1 1 54 54 LEU N N 15 . . 0.38082 1.117601 . . . . . 27890 2 46 . 1 1 55 55 HIS N N 15 . . -1.37542 0.5696195 . . . . . 27890 2 47 . 1 1 56 56 GLN N N 15 . . -0.84628 1.90349 . . . . . 27890 2 48 . 1 1 57 57 ASN N N 15 . . -0.91783 1.007977 . . . . . 27890 2 49 . 1 1 59 59 LEU N N 15 . . -3.03296 1.540917 . . . . . 27890 2 50 . 1 1 60 60 THR N N 15 . . -0.923455 0.7268107 . . . . . 27890 2 51 . 1 1 61 61 HIS N N 15 . . -0.662725 1.300468 . . . . . 27890 2 52 . 1 1 62 62 LEU N N 15 . . -0.11855 1.838421 . . . . . 27890 2 53 . 1 1 63 63 ASP N N 15 . . -0.946265 0.8207624 . . . . . 27890 2 54 . 1 1 64 64 LYS N N 15 . . -0.19923 1.22016 . . . . . 27890 2 55 . 1 1 65 65 LEU N N 15 . . 0.162055 1.602398 . . . . . 27890 2 56 . 1 1 66 66 ILE N N 15 . . 0.603645 2.347511 . . . . . 27890 2 57 . 1 1 68 68 TYR N N 15 . . 1.10541 1.946036 . . . . . 27890 2 58 . 1 1 69 69 THR N N 15 . . 1.69412 1.796521 . . . . . 27890 2 59 . 1 1 70 70 SER N N 15 . . -0.483545 1.026816 . . . . . 27890 2 60 . 1 1 74 74 ARG N N 15 . . -3.196905 9.994798 . . . . . 27890 2 61 . 1 1 74 74 ARG N N 15 . . 4.882045 3.186045 . . . . . 27890 2 62 . 1 1 75 75 SER N N 15 . . 1.562315 1.438191 . . . . . 27890 2 63 . 1 1 82 82 GLN N N 15 . . 2.25137 1.935522 . . . . . 27890 2 64 . 1 1 83 83 HIS N N 15 . . 0.669465 0.7698379 . . . . . 27890 2 65 . 1 1 84 84 VAL N N 15 . . -0.7383 0.2350684 . . . . . 27890 2 66 . 1 1 85 85 GLN N N 15 . . 1.50727 0.846001 . . . . . 27890 2 67 . 1 1 86 86 THR N N 15 . . 2.42587 1.174691 . . . . . 27890 2 68 . 1 1 87 87 GLY N N 15 . . -0.66432 1.329507 . . . . . 27890 2 69 . 1 1 88 88 MET N N 15 . . 2.22185 0.8140079 . . . . . 27890 2 70 . 1 1 89 89 THR N N 15 . . 0.117455 0.9819976 . . . . . 27890 2 71 . 1 1 90 90 ILE N N 15 . . -0.037775 0.9519516 . . . . . 27890 2 72 . 1 1 91 91 GLY N N 15 . . 0.503875 2.797437 . . . . . 27890 2 73 . 1 1 93 93 LEU N N 15 . . 1.08151 0.2710059 . . . . . 27890 2 74 . 1 1 94 94 CYS N N 15 . . 1.20794 1.362572 . . . . . 27890 2 75 . 1 1 95 95 ASP N N 15 . . -0.078935 0.707206 . . . . . 27890 2 76 . 1 1 96 96 ALA N N 15 . . 0.221535 0.736987 . . . . . 27890 2 77 . 1 1 97 97 ALA N N 15 . . 3.803345 3.339252 . . . . . 27890 2 78 . 1 1 97 97 ALA N N 15 . . 0.812365 1.172373 . . . . . 27890 2 79 . 1 1 99 99 ARG N N 15 . . 1.37455 3.362653 . . . . . 27890 2 80 . 1 1 102 102 ASP N N 15 . . -0.598045 3.177151 . . . . . 27890 2 81 . 1 1 102 102 ASP N N 15 . . 5.820465 3.227412 . . . . . 27890 2 82 . 1 1 105 105 ALA N N 15 . . 2.180225 4.897072 . . . . . 27890 2 83 . 1 1 106 106 ALA N N 15 . . -1.19534 7.745054 . . . . . 27890 2 84 . 1 1 107 107 ASN N N 15 . . 1.82173 0.8672649 . . . . . 27890 2 85 . 1 1 108 108 LEU N N 15 . . 1.09605 2.710987 . . . . . 27890 2 86 . 1 1 109 109 LEU N N 15 . . 0.30014 0.8462088 . . . . . 27890 2 87 . 1 1 110 110 LEU N N 15 . . -0.283265 2.487068 . . . . . 27890 2 88 . 1 1 111 111 ALA N N 15 . . -0.028825 1.471585 . . . . . 27890 2 89 . 1 1 114 114 GLY N N 15 . . -1.268885 0.7150162 . . . . . 27890 2 90 . 1 1 115 115 GLY N N 15 . . -0.654945 0.5473002 . . . . . 27890 2 91 . 1 1 117 117 GLY N N 15 . . -1.368795 1.782778 . . . . . 27890 2 92 . 1 1 118 118 GLY N N 15 . . -0.069655 0.7600572 . . . . . 27890 2 93 . 1 1 120 120 THR N N 15 . . -1.18768 0.9876595 . . . . . 27890 2 94 . 1 1 120 120 THR N N 15 . . -1.703455 4.233225 . . . . . 27890 2 95 . 1 1 121 121 ALA N N 15 . . -0.078555 0.854023 . . . . . 27890 2 96 . 1 1 123 123 PHE N N 15 . . 0.36638 1.898305 . . . . . 27890 2 97 . 1 1 124 124 THR N N 15 . . -0.057045 1.31711 . . . . . 27890 2 98 . 1 1 125 125 GLY N N 15 . . -1.10268 0.5194586 . . . . . 27890 2 99 . 1 1 126 126 TYR N N 15 . . 0.077065 0.4007119 . . . . . 27890 2 100 . 1 1 127 127 LEU N N 15 . . -0.03689 0.941827 . . . . . 27890 2 101 . 1 1 128 128 ARG N N 15 . . -0.49441 1.4689 . . . . . 27890 2 102 . 1 1 129 129 SER N N 15 . . 0.106115 1.000082 . . . . . 27890 2 103 . 1 1 130 130 LEU N N 15 . . 1.50346 1.703363 . . . . . 27890 2 104 . 1 1 131 131 GLY N N 15 . . -0.5982 0.7443316 . . . . . 27890 2 105 . 1 1 132 132 ASP N N 15 . . -1.6952 1.358795 . . . . . 27890 2 106 . 1 1 133 133 THR N N 15 . . -1.003865 0.3542411 . . . . . 27890 2 107 . 1 1 134 134 VAL N N 15 . . 1.01522 0.9681802 . . . . . 27890 2 108 . 1 1 135 135 SER N N 15 . . 0.967875 2.107473 . . . . . 27890 2 109 . 1 1 136 136 ARG N N 15 . . 5.141435 1.603522 . . . . . 27890 2 110 . 1 1 137 137 LEU N N 15 . . 2.720385 1.332181 . . . . . 27890 2 111 . 1 1 138 138 ASP N N 15 . . -1.86813 3.39637 . . . . . 27890 2 112 . 1 1 139 139 ALA N N 15 . . 5.711805 2.762628 . . . . . 27890 2 113 . 1 1 139 139 ALA N N 15 . . 3.44315 6.495689 . . . . . 27890 2 114 . 1 1 140 140 GLU N N 15 . . 0.995635 0.6932086 . . . . . 27890 2 115 . 1 1 141 141 GLU N N 15 . . 5.413315 1.752298 . . . . . 27890 2 116 . 1 1 143 143 GLU N N 15 . . 2.950685 3.959259 . . . . . 27890 2 117 . 1 1 143 143 GLU N N 15 . . 6.123725 2.307391 . . . . . 27890 2 118 . 1 1 144 144 LEU N N 15 . . 2.388795 2.305019 . . . . . 27890 2 119 . 1 1 147 147 ASP N N 15 . . -1.850795 2.167004 . . . . . 27890 2 120 . 1 1 150 150 GLY N N 15 . . -0.02055 0.4707356 . . . . . 27890 2 121 . 1 1 151 151 ASP N N 15 . . 0.89011 1.079134 . . . . . 27890 2 122 . 1 1 152 152 GLU N N 15 . . 0.91041 0.4349147 . . . . . 27890 2 123 . 1 1 153 153 ARG N N 15 . . -1.010815 1.968558 . . . . . 27890 2 124 . 1 1 155 155 THR N N 15 . . 3.118755 1.15723 . . . . . 27890 2 125 . 1 1 156 156 THR N N 15 . . -0.083035 0.6732019 . . . . . 27890 2 126 . 1 1 157 157 THR N N 15 . . 1.286795 0.5111072 . . . . . 27890 2 127 . 1 1 159 159 HIS N N 15 . . -3.12924 1.209381 . . . . . 27890 2 128 . 1 1 161 161 ILE N N 15 . . 1.215845 0.2350609 . . . . . 27890 2 129 . 1 1 162 162 ALA N N 15 . . -0.832355 1.081881 . . . . . 27890 2 130 . 1 1 163 163 LEU N N 15 . . -0.311825 0.9049824 . . . . . 27890 2 131 . 1 1 164 164 VAL N N 15 . . 1.033395 1.154608 . . . . . 27890 2 132 . 1 1 165 165 LEU N N 15 . . -0.265935 1.794896 . . . . . 27890 2 133 . 1 1 166 166 GLN N N 15 . . -0.08773 1.377122 . . . . . 27890 2 134 . 1 1 167 167 GLN N N 15 . . -0.52492 1.214192 . . . . . 27890 2 135 . 1 1 168 168 LEU N N 15 . . -1.45827 0.8616828 . . . . . 27890 2 136 . 1 1 169 169 VAL N N 15 . . -0.39776 0.556576 . . . . . 27890 2 137 . 1 1 170 170 LEU N N 15 . . 0.625675 1.075036 . . . . . 27890 2 138 . 1 1 171 171 GLY N N 15 . . -1.154385 0.3591672 . . . . . 27890 2 139 . 1 1 172 172 ASN N N 15 . . -1.926915 1.096413 . . . . . 27890 2 140 . 1 1 173 173 ALA N N 15 . . -0.682925 0.9768992 . . . . . 27890 2 141 . 1 1 174 174 LEU N N 15 . . -0.525 0.6317048 . . . . . 27890 2 142 . 1 1 177 177 ASP N N 15 . . -0.267425 0.3116076 . . . . . 27890 2 143 . 1 1 178 178 LYS N N 15 . . 0.69485 0.8217416 . . . . . 27890 2 144 . 1 1 179 179 ARG N N 15 . . 0.25477 1.532065 . . . . . 27890 2 145 . 1 1 181 181 LEU N N 15 . . -0.267985 1.355083 . . . . . 27890 2 146 . 1 1 182 182 LEU N N 15 . . -0.70864 1.001605 . . . . . 27890 2 147 . 1 1 183 183 THR N N 15 . . 0.45736 0.8347599 . . . . . 27890 2 148 . 1 1 184 184 ASP N N 15 . . 0.62352 1.13287 . . . . . 27890 2 149 . 1 1 186 186 MET N N 15 . . 0.446675 1.116312 . . . . . 27890 2 150 . 1 1 187 187 ALA N N 15 . . 1.370305 0.6575801 . . . . . 27890 2 151 . 1 1 188 188 ARG N N 15 . . -0.231035 0.706814 . . . . . 27890 2 152 . 1 1 192 192 GLY N N 15 . . -7.523305 8.945574 . . . . . 27890 2 153 . 1 1 194 194 LYS N N 15 . . -0.03706 1.183833 . . . . . 27890 2 154 . 1 1 195 195 ARG N N 15 . . 0.5408 0.7311151 . . . . . 27890 2 155 . 1 1 197 197 ARG N N 15 . . -0.891525 4.692814 . . . . . 27890 2 156 . 1 1 198 198 ALA N N 15 . . -0.418765 0.7455021 . . . . . 27890 2 157 . 1 1 199 199 GLY N N 15 . . -0.279665 1.35831 . . . . . 27890 2 158 . 1 1 200 200 PHE N N 15 . . 0.20385 0.415 . . . . . 27890 2 159 . 1 1 202 202 ALA N N 15 . . -0.3559 1.294458 . . . . . 27890 2 160 . 1 1 203 203 ASP N N 15 . . -0.84012 0.614354 . . . . . 27890 2 161 . 1 1 204 204 TRP N N 15 . . -0.117235 1.234518 . . . . . 27890 2 162 . 1 1 207 207 ILE N N 15 . . 2.066935 1.457121 . . . . . 27890 2 163 . 1 1 209 209 LYS N N 15 . . -0.834065 2.993376 . . . . . 27890 2 164 . 1 1 215 215 TYR N N 15 . . -3.19459 11.29395 . . . . . 27890 2 165 . 1 1 215 215 TYR N N 15 . . 2.714735 5.699892 . . . . . 27890 2 166 . 1 1 216 216 GLY N N 15 . . 1.33568 2.594749 . . . . . 27890 2 167 . 1 1 216 216 GLY N N 15 . . -5.71849 4.670601 . . . . . 27890 2 168 . 1 1 217 217 ARG N N 15 . . 1.32576 0.9648773 . . . . . 27890 2 169 . 1 1 219 219 ASN N N 15 . . -1.12485 1.323789 . . . . . 27890 2 170 . 1 1 220 220 ASP N N 15 . . 0.21422 0.9686899 . . . . . 27890 2 171 . 1 1 222 222 ALA N N 15 . . 8.07888 15.38558 . . . . . 27890 2 172 . 1 1 222 222 ALA N N 15 . . 3.17353 1.373004 . . . . . 27890 2 173 . 1 1 223 223 VAL N N 15 . . -2.73256 3.401905 . . . . . 27890 2 174 . 1 1 223 223 VAL N N 15 . . 1.844845 1.883372 . . . . . 27890 2 175 . 1 1 224 224 VAL N N 15 . . -1.89572 2.579143 . . . . . 27890 2 176 . 1 1 225 225 TRP N N 15 . . 0.611535 2.43501 . . . . . 27890 2 177 . 1 1 226 226 SER N N 15 . . -0.448135 1.948495 . . . . . 27890 2 178 . 1 1 228 228 THR N N 15 . . -1.123075 1.244962 . . . . . 27890 2 179 . 1 1 229 229 GLY N N 15 . . 0.17014 1.61328 . . . . . 27890 2 180 . 1 1 230 230 VAL N N 15 . . 0.391175 1.230447 . . . . . 27890 2 181 . 1 1 232 232 TYR N N 15 . . 0.09334 0.6306516 . . . . . 27890 2 182 . 1 1 233 233 VAL N N 15 . . 0.57006 1.400795 . . . . . 27890 2 183 . 1 1 234 234 VAL N N 15 . . -0.287455 1.596734 . . . . . 27890 2 184 . 1 1 235 235 ALA N N 15 . . -0.96661 0.903329 . . . . . 27890 2 185 . 1 1 237 237 MET N N 15 . . -0.76723 1.63784 . . . . . 27890 2 186 . 1 1 238 238 SER N N 15 . . -1.06875 0.6437942 . . . . . 27890 2 187 . 1 1 239 239 ASP N N 15 . . 1.06872 1.765142 . . . . . 27890 2 188 . 1 1 241 241 ALA N N 15 . . -0.0494 1.436889 . . . . . 27890 2 189 . 1 1 242 242 GLY N N 15 . . -1.079745 1.025537 . . . . . 27890 2 190 . 1 1 243 243 GLY N N 15 . . -0.167115 0.7020757 . . . . . 27890 2 191 . 1 1 244 244 GLY N N 15 . . -0.71904 0.7132967 . . . . . 27890 2 192 . 1 1 246 246 ASP N N 15 . . 3.986985 0.8150669 . . . . . 27890 2 193 . 1 1 247 247 ALA N N 15 . . 0.831075 0.9278025 . . . . . 27890 2 194 . 1 1 248 248 GLU N N 15 . . 1.617945 1.47855 . . . . . 27890 2 195 . 1 1 250 250 ARG N N 15 . . 0.67858 2.504687 . . . . . 27890 2 196 . 1 1 251 251 GLU N N 15 . . 0.87849 0.7575875 . . . . . 27890 2 197 . 1 1 252 252 ALA N N 15 . . 0.21123 0.4450965 . . . . . 27890 2 198 . 1 1 253 253 LEU N N 15 . . 0.103665 1.762074 . . . . . 27890 2 199 . 1 1 254 254 LEU N N 15 . . -0.92807 0.8377138 . . . . . 27890 2 200 . 1 1 255 255 ALA N N 15 . . 0.364195 0.8675538 . . . . . 27890 2 201 . 1 1 256 256 GLU N N 15 . . -0.49028 0.6960854 . . . . . 27890 2 202 . 1 1 257 257 ALA N N 15 . . 0.03795 1.215488 . . . . . 27890 2 203 . 1 1 258 258 ALA N N 15 . . -0.955305 1.403207 . . . . . 27890 2 204 . 1 1 259 259 THR N N 15 . . -1.226305 0.9118977 . . . . . 27890 2 205 . 1 1 260 260 CYS N N 15 . . -0.703865 1.117637 . . . . . 27890 2 206 . 1 1 263 263 GLY N N 15 . . -0.232905 0.750782 . . . . . 27890 2 207 . 1 1 264 264 VAL N N 15 . . -1.00356 0.3901105 . . . . . 27890 2 208 . 1 1 266 266 ALA N N 15 . . -0.1219535 0.421563 . . . . . 27890 2 stop_ save_ ###################### # Order parameters # ###################### save_order_parameter_list_CLA _Order_parameter_list.Sf_category order_parameters _Order_parameter_list.Sf_framecode order_parameter_list_CLA _Order_parameter_list.Entry_ID 27890 _Order_parameter_list.ID 1 _Order_parameter_list.Name . _Order_parameter_list.Sample_condition_list_ID 1 _Order_parameter_list.Sample_condition_list_label $sample_conditions_1 _Order_parameter_list.Tau_e_val_units s _Order_parameter_list.Tau_f_val_units s _Order_parameter_list.Tau_s_val_units s _Order_parameter_list.Rex_field_strength 850 _Order_parameter_list.Rex_val_units s-1 _Order_parameter_list.Details 'Obtained from Lipari-Szabo analysis of T1, T2 and NOE data on one magnetic field.' _Order_parameter_list.Text_data_format . _Order_parameter_list.Text_data . loop_ _Order_parameter_experiment.Experiment_ID _Order_parameter_experiment.Experiment_name _Order_parameter_experiment.Sample_ID _Order_parameter_experiment.Sample_label _Order_parameter_experiment.Sample_state _Order_parameter_experiment.Entry_ID _Order_parameter_experiment.Order_parameter_list_ID 2 'Pseudo-3D NOE' . . . 27890 1 3 'Pseudo-3D T1' . . . 27890 1 4 'Pseudo-3D T2' . . . 27890 1 stop_ loop_ _Order_parameter_software.Software_ID _Order_parameter_software.Software_label _Order_parameter_software.Method_ID _Order_parameter_software.Method_label _Order_parameter_software.Entry_ID _Order_parameter_software.Order_parameter_list_ID 3 $FuDa . . 27890 1 stop_ loop_ _Order_param.ID _Order_param.Assembly_atom_ID _Order_param.Entity_assembly_ID _Order_param.Entity_ID _Order_param.Comp_index_ID _Order_param.Seq_ID _Order_param.Comp_ID _Order_param.Atom_ID _Order_param.Atom_type _Order_param.Atom_isotope_number _Order_param.Order_param_val _Order_param.Order_param_val_fit_err _Order_param.Tau_e_val _Order_param.Tau_e_val_fit_err _Order_param.Tau_f_val _Order_param.Tau_f_val_fit_err _Order_param.Tau_s_val _Order_param.Tau_s_val_fit_err _Order_param.Rex_val _Order_param.Rex_val_fit_err _Order_param.Model_free_sum_squared_errs _Order_param.Model_fit _Order_param.Sf2_val _Order_param.Sf2_val_fit_err _Order_param.Ss2_val _Order_param.Ss2_val_fit_err _Order_param.SH2_val _Order_param.SH2_val_fit_err _Order_param.SN2_val _Order_param.SN2_val_fit_err _Order_param.Resonance_ID _Order_param.Auth_entity_assembly_ID _Order_param.Auth_seq_ID _Order_param.Auth_comp_ID _Order_param.Auth_atom_ID _Order_param.Entry_ID _Order_param.Order_parameter_list_ID 1 . 1 1 4 4 ALA N N 15 0.912 0.00632 5.07E-10 3.36E-11 . . . . . . . TM2 . . . . . . . . . . . . . 27890 1 2 . 1 1 5 5 ASP N N 15 0.961 0.00828 2.04E-10 1.36E-10 . . . . . . . TM2 . . . . . . . . . . . . . 27890 1 3 . 1 1 6 6 ARG N N 15 0.938 0.0128 6.55E-10 1.22E-10 . . . . . . . TM2 . . . . . . . . . . . . . 27890 1 4 . 1 1 7 7 PHE N N 15 0.827 0.0209 1.91E-11 3.52E-12 . . . . . . . TM2 . . . . . . . . . . . . . 27890 1 5 . 1 1 8 8 ALA N N 15 0.895 0.0253 5.27E-12 4.98E-12 . . . . . . . TM2 . . . . . . . . . . . . . 27890 1 6 . 1 1 9 9 GLU N N 15 0.913 0.0115 5.30E-10 6.28E-11 . . . . . . . TM2 . . . . . . . . . . . . . 27890 1 7 . 1 1 11 11 GLU N N 15 0.946 0.0294 9.76E-12 1.01E-11 . . . . . . . TM2 . . . . . . . . . . . . . 27890 1 8 . 1 1 12 12 ARG N N 15 0.989 0.00525 1.55E-10 5.71E-10 . . . . . . . TM2 . . . . . . . . . . . . . 27890 1 9 . 1 1 14 14 TYR N N 15 0.954 0.0253 . . . . . . . . . TM1 . . . . . . . . . . . . . 27890 1 10 . 1 1 15 15 ASP N N 15 0.948 0.0207 1.17E-11 8.97E-12 . . . . . . . TM2 . . . . . . . . . . . . . 27890 1 11 . 1 1 16 16 ALA N N 15 0.901 0.0144 1.09E-11 3.25E-12 . . . . . . . TM2 . . . . . . . . . . . . . 27890 1 12 . 1 1 17 17 ARG N N 15 0.953 0.026 5.12E-12 1.36E-11 . . . . . . . TM2 . . . . . . . . . . . . . 27890 1 13 . 1 1 18 18 LEU N N 15 0.95 0.0703 4.03E-11 6.95E-11 . . . . . . . TM2 . . . . . . . . . . . . . 27890 1 14 . 1 1 19 19 GLY N N 15 0.895 0.0263 3.87E-12 4.71E-12 . . . . . . . TM2 . . . . . . . . . . . . . 27890 1 15 . 1 1 20 20 VAL N N 15 0.951 0.0292 8.50E-12 1.20E-11 . . . . . . . TM2 . . . . . . . . . . . . . 27890 1 16 . 1 1 21 21 TYR N N 15 0.99 0.0189 1.04E-10 4.43E-10 . . . . . . . TM2 . . . . . . . . . . . . . 27890 1 17 . 1 1 22 22 VAL N N 15 0.968 0.0497 . . . . . . 5.52 2.06 . TM3 . . . . . . . . . . . . . 27890 1 18 . 1 1 24 24 ALA N N 15 0.922 0.0135 3.27E-11 7.78E-12 . . . . . . . TM2 . . . . . . . . . . . . . 27890 1 19 . 1 1 25 25 THR N N 15 0.926 0.0153 2.74E-11 7.88E-12 . . . . . . . TM2 . . . . . . . . . . . . . 27890 1 20 . 1 1 26 26 GLY N N 15 0.889 0.0234 3.55E-10 8.24E-11 . . . . . . . TM2 . . . . . . . . . . . . . 27890 1 21 . 1 1 27 27 THR N N 15 0.907 0.0118 4.27E-10 5.52E-11 . . . . . . . TM2 . . . . . . . . . . . . . 27890 1 22 . 1 1 28 28 THR N N 15 0.887 0.0154 4.36E-11 8.22E-12 . . . . . . . TM2 . . . . . . . . . . . . . 27890 1 23 . 1 1 29 29 ALA N N 15 0.879 0.0122 3.70E-11 5.23E-12 . . . . . . . TM2 . . . . . . . . . . . . . 27890 1 24 . 1 1 30 30 ALA N N 15 0.93 0.0115 2.95E-11 6.93E-12 . . . . . . . TM2 . . . . . . . . . . . . . 27890 1 25 . 1 1 31 31 ILE N N 15 0.955 0.0344 4.55E-11 4.44E-11 . . . . . . . TM2 . . . . . . . . . . . . . 27890 1 26 . 1 1 32 32 GLU N N 15 0.859 0.0179 7.27E-12 2.67E-12 . . . . . . . TM2 . . . . . . . . . . . . . 27890 1 27 . 1 1 33 33 TYR N N 15 0.916 0.0239 3.06E-11 1.12E-11 . . . . . . . TM2 . . . . . . . . . . . . . 27890 1 28 . 1 1 34 34 ARG N N 15 0.96 0.0412 . . . . . . 6.29 1.71 . TM3 . . . . . . . . . . . . . 27890 1 29 . 1 1 35 35 ALA N N 15 0.93 0.0226 . . . . . . 3.13 0.89 . TM3 . . . . . . . . . . . . . 27890 1 30 . 1 1 36 36 ASP N N 15 0.837 0.0254 . . . . . . 1.37 0.917 . TM3 . . . . . . . . . . . . . 27890 1 31 . 1 1 37 37 GLU N N 15 0.947 0.0135 . . . . . . . . . TM1 . . . . . . . . . . . . . 27890 1 32 . 1 1 38 38 ARG N N 15 0.853 0.0172 2.82E-12 2.35E-12 . . . . . . . TM2 . . . . . . . . . . . . . 27890 1 33 . 1 1 39 39 PHE N N 15 0.897 0.0324 3.84E-13 4.99E-12 . . . . . . . TM2 . . . . . . . . . . . . . 27890 1 34 . 1 1 40 40 ALA N N 15 0.879 0.0492 9.61E-12 7.54E-12 . . . . . . . TM2 . . . . . . . . . . . . . 27890 1 35 . 1 1 40 40 ALA N N 15 0.896 0.0429 1.18E-11 8.81E-12 . . . . . . . TM2 . . . . . . . . . . . . . 27890 1 36 . 1 1 42 42 CYS N N 15 0.952 0.133 9.74E-10 2.14E-09 . . . . . . . TM2 . . . . . . . . . . . . . 27890 1 37 . 1 1 46 46 LYS N N 15 0.586 0.0296 1.23E-11 1.84E-12 . . . . . . . TM2 . . . . . . . . . . . . . 27890 1 38 . 1 1 47 47 ALA N N 15 0.961 0.0475 . . . . . . 2.74 1.91 . TM3 . . . . . . . . . . . . . 27890 1 39 . 1 1 49 49 LEU N N 15 0.859 0.018 6.32E-12 2.27E-12 . . . . . . . TM2 . . . . . . . . . . . . . 27890 1 40 . 1 1 50 50 VAL N N 15 0.956 0.0873 . . . . . . 9.34 3.99 . TM3 . . . . . . . . . . . . . 27890 1 41 . 1 1 52 52 ALA N N 15 0.821 0.0161 8.53E-12 2.30E-12 . . . . . . . TM2 . . . . . . . . . . . . . 27890 1 42 . 1 1 53 53 VAL N N 15 0.486 0.00865 8.03E-12 4.25E-13 . . . . . . . TM2 . . . . . . . . . . . . . 27890 1 43 . 1 1 54 54 LEU N N 15 0.975 0.0464 . . . . . . 2.26 1.71 . TM3 . . . . . . . . . . . . . 27890 1 44 . 1 1 55 55 HIS N N 15 0.972 0.0426 6.47E-11 1.42E-10 . . . . . . . TM2 . . . . . . . . . . . . . 27890 1 45 . 1 1 56 56 GLN N N 15 0.854 0.0212 2.95E-11 5.74E-12 . . . . . . . TM2 . . . . . . . . . . . . . 27890 1 46 . 1 1 57 57 ASN N N 15 0.962 0.0142 4.47E-11 2.14E-11 . . . . . . . TM2 . . . . . . . . . . . . . 27890 1 47 . 1 1 60 60 THR N N 15 0.941 0.0138 5.33E-10 1.19E-10 . . . . . . . TM2 . . . . . . . . . . . . . 27890 1 48 . 1 1 61 61 HIS N N 15 0.518 0.0141 3.36E-12 7.29E-13 . . . . . . . TM2 . . . . . . . . . . . . . 27890 1 49 . 1 1 62 62 LEU N N 15 0.928 0.0165 5.34E-10 1.12E-10 . . . . . . . TM2 . . . . . . . . . . . . . 27890 1 50 . 1 1 63 63 ASP N N 15 0.951 0.0166 1.56E-11 9.34E-12 . . . . . . . TM2 . . . . . . . . . . . . . 27890 1 51 . 1 1 64 64 LYS N N 15 0.945 0.0281 4.69E-11 3.06E-11 . . . . . . . TM2 . . . . . . . . . . . . . 27890 1 52 . 1 1 65 65 LEU N N 15 0.963 0.0326 6.48E-11 8.10E-11 . . . . . . . TM2 . . . . . . . . . . . . . 27890 1 53 . 1 1 66 66 ILE N N 15 0.897 0.0811 . . . . . . 5.19 3.93 . TM3 . . . . . . . . . . . . . 27890 1 54 . 1 1 67 67 THR N N 15 0.895 0.019 1.27E-11 4.31E-12 . . . . . . . TM2 . . . . . . . . . . . . . 27890 1 55 . 1 1 68 68 TYR N N 15 0.826 0.0191 1.69E-11 3.61E-12 . . . . . . . TM2 . . . . . . . . . . . . . 27890 1 56 . 1 1 69 69 THR N N 15 0.985 0.0668 . . . . . . 4.12 2.99 . TM3 . . . . . . . . . . . . . 27890 1 57 . 1 1 71 71 ASP N N 15 0.978 0.0146 3.46E-11 2.95E-11 . . . . . . . TM2 . . . . . . . . . . . . . 27890 1 58 . 1 1 74 74 ARG N N 15 0.936 0.0368 2.39E-10 2.87E-10 . . . . . . . TM2 . . . . . . . . . . . . . 27890 1 59 . 1 1 74 74 ARG N N 15 0.904 0.0541 4.15E-10 2.33E-10 . . . . . . . TM2 . . . . . . . . . . . . . 27890 1 60 . 1 1 75 75 SER N N 15 0.947 0.0234 1.09E-09 6.03E-10 . . . . . . . TM2 . . . . . . . . . . . . . 27890 1 61 . 1 1 82 82 GLN N N 15 0.955 0.00935 1.44E-10 2.39E-10 . . . . . . . TM2 . . . . . . . . . . . . . 27890 1 62 . 1 1 83 83 HIS N N 15 0.942 0.0404 3.80E-11 3.28E-11 . . . . . . . TM2 . . . . . . . . . . . . . 27890 1 63 . 1 1 84 84 VAL N N 15 0.901 0.0187 3.07E-11 7.75E-12 . . . . . . . TM2 . . . . . . . . . . . . . 27890 1 64 . 1 1 86 86 THR N N 15 0.98 0.0486 . . . . . . 4.76 1.82 . TM3 . . . . . . . . . . . . . 27890 1 65 . 1 1 87 87 GLY N N 15 0.914 0.0167 1.95E-11 5.75E-12 . . . . . . . TM2 . . . . . . . . . . . . . 27890 1 66 . 1 1 88 88 MET N N 15 0.982 0.0175 2.76E-10 4.89E-10 . . . . . . . TM2 . . . . . . . . . . . . . 27890 1 67 . 1 1 89 89 THR N N 15 0.977 0.0173 2.70E-10 3.65E-10 . . . . . . . TM2 . . . . . . . . . . . . . 27890 1 68 . 1 1 92 92 GLN N N 15 0.944 0.0167 . . . . . . . . . TM1 . . . . . . . . . . . . . 27890 1 69 . 1 1 93 93 LEU N N 15 0.963 0.0269 4.74E-10 3.56E-10 . . . . . . . TM2 . . . . . . . . . . . . . 27890 1 70 . 1 1 94 94 CYS N N 15 0.472 0.00804 1.80E-12 4.65E-13 . . . . . . . TM2 . . . . . . . . . . . . . 27890 1 71 . 1 1 95 95 ASP N N 15 0.979 0.0534 . . . . . . 1.47 2.1 . TM3 . . . . . . . . . . . . . 27890 1 72 . 1 1 96 96 ALA N N 15 0.984 0.00919 1.43E-10 5.16E-10 . . . . . . . TM2 . . . . . . . . . . . . . 27890 1 73 . 1 1 102 102 ASP N N 15 0.969 0.0752 2.69E-10 1.20E-09 . . . . 3.99 5 . TM4 . . . . . . . . . . . . . 27890 1 74 . 1 1 107 107 ASN N N 15 0.592 0.0265 9.44E-13 1.29E-12 . . . . . . . TM2 . . . . . . . . . . . . . 27890 1 75 . 1 1 108 108 LEU N N 15 0.938 0.016 3.77E-10 1.12E-10 . . . . . . . TM2 . . . . . . . . . . . . . 27890 1 76 . 1 1 109 109 LEU N N 15 0.524 0.0164 5.76E-12 8.83E-13 . . . . . . . TM2 . . . . . . . . . . . . . 27890 1 77 . 1 1 110 110 LEU N N 15 0.808 0.034 6.70E-12 3.66E-12 . . . . . . . TM2 . . . . . . . . . . . . . 27890 1 78 . 1 1 112 112 ASP N N 15 0.913 0.0146 . . . . . . . . . TM1 . . . . . . . . . . . . . 27890 1 79 . 1 1 113 113 LEU N N 15 0.958 0.0213 1.99E-11 1.45E-11 . . . . . . . TM2 . . . . . . . . . . . . . 27890 1 80 . 1 1 114 114 GLY N N 15 0.855 0.0321 1.05E-12 4.35E-12 . . . . . . . TM2 . . . . . . . . . . . . . 27890 1 81 . 1 1 115 115 GLY N N 15 0.872 0.0152 6.82E-10 7.05E-11 . . . . . . . TM2 . . . . . . . . . . . . . 27890 1 82 . 1 1 117 117 GLY N N 15 0.814 0.0313 2.29E-11 5.62E-12 . . . . . . . TM2 . . . . . . . . . . . . . 27890 1 83 . 1 1 122 122 ALA N N 15 0.97 0.0305 8.12E-10 7.37E-10 . . . . . . . TM2 . . . . . . . . . . . . . 27890 1 84 . 1 1 124 124 THR N N 15 0.991 0.0132 1.31E-10 8.83E-10 . . . . . . . TM2 . . . . . . . . . . . . . 27890 1 85 . 1 1 125 125 GLY N N 15 0.992 0.0233 9.94E-11 6.47E-10 . . . . . . . TM2 . . . . . . . . . . . . . 27890 1 86 . 1 1 127 127 LEU N N 15 0.986 0.0114 1.99E-10 6.31E-10 . . . . 1.48 0.901 . TM4 . . . . . . . . . . . . . 27890 1 87 . 1 1 128 128 ARG N N 15 0.931 0.0304 . . . . . . . . . TM1 . . . . . . . . . . . . . 27890 1 88 . 1 1 129 129 SER N N 15 0.962 0.0099 5.28E-10 1.40E-10 . . . . . . . TM2 . . . . . . . . . . . . . 27890 1 89 . 1 1 130 130 LEU N N 15 0.892 0.0143 2.78E-11 4.99E-12 . . . . . . . TM2 . . . . . . . . . . . . . 27890 1 90 . 1 1 131 131 GLY N N 15 0.984 0.0157 1.11E-10 2.97E-10 . . . . . . . TM2 . . . . . . . . . . . . . 27890 1 91 . 1 1 132 132 ASP N N 15 0.991 0.0132 8.27E-11 2.18E-10 . . . . . . . TM2 . . . . . . . . . . . . . 27890 1 92 . 1 1 133 133 THR N N 15 0.896 0.0192 9.62E-12 4.11E-12 . . . . . . . TM2 . . . . . . . . . . . . . 27890 1 93 . 1 1 138 138 ASP N N 15 0.904 0.029 1.68E-10 3.50E-10 . . . . . . . TM2 . . . . . . . . . . . . . 27890 1 94 . 1 1 139 139 ALA N N 15 0.962 0.0673 5.29E-11 1.24E-10 . . . . . . . TM2 . . . . . . . . . . . . . 27890 1 95 . 1 1 139 139 ALA N N 15 0.973 0.0627 9.06E-11 4.17E-10 . . . . . . . TM2 . . . . . . . . . . . . . 27890 1 96 . 1 1 140 140 GLU N N 15 0.664 0.0147 3.98E-12 1.15E-12 . . . . . . . TM2 . . . . . . . . . . . . . 27890 1 97 . 1 1 143 143 GLU N N 15 0.89 0.0635 3.05E-11 2.28E-11 . . . . . . . TM2 . . . . . . . . . . . . . 27890 1 98 . 1 1 143 143 GLU N N 15 0.914 0.0353 4.90E-10 1.85E-10 . . . . . . . TM2 . . . . . . . . . . . . . 27890 1 99 . 1 1 144 144 LEU N N 15 0.778 0.0337 4.13E-10 4.81E-11 . . . . . . . TM2 . . . . . . . . . . . . . 27890 1 100 . 1 1 150 150 GLY N N 15 0.895 0.0316 8.92E-13 5.89E-12 . . . . . . . TM2 . . . . . . . . . . . . . 27890 1 101 . 1 1 152 152 GLU N N 15 0.934 0.0225 3.07E-11 1.35E-11 . . . . . . . TM2 . . . . . . . . . . . . . 27890 1 102 . 1 1 153 153 ARG N N 15 0.888 0.00979 1.09E-11 2.21E-12 . . . . . . . TM2 . . . . . . . . . . . . . 27890 1 103 . 1 1 156 156 THR N N 15 0.915 0.0339 2.55E-11 1.34E-11 . . . . . . . TM2 . . . . . . . . . . . . . 27890 1 104 . 1 1 157 157 THR N N 15 0.936 0.0191 1.99E-12 6.28E-12 . . . . . . . TM2 . . . . . . . . . . . . . 27890 1 105 . 1 1 159 159 HIS N N 15 0.946 0.0278 2.07E-11 1.46E-11 . . . . . . . TM2 . . . . . . . . . . . . . 27890 1 106 . 1 1 161 161 ILE N N 15 0.968 0.00823 1.73E-10 2.69E-10 . . . . . . . TM2 . . . . . . . . . . . . . 27890 1 107 . 1 1 163 163 LEU N N 15 0.948 0.0212 2.30E-11 1.29E-11 . . . . . . . TM2 . . . . . . . . . . . . . 27890 1 108 . 1 1 164 164 VAL N N 15 0.92 0.0194 1.89E-11 6.64E-12 . . . . . . . TM2 . . . . . . . . . . . . . 27890 1 109 . 1 1 165 165 LEU N N 15 0.938 0.0244 1.68E-11 1.12E-11 . . . . . . . TM2 . . . . . . . . . . . . . 27890 1 110 . 1 1 167 167 GLN N N 15 0.95 0.00755 1.38E-10 1.41E-10 . . . . . . . TM2 . . . . . . . . . . . . . 27890 1 111 . 1 1 168 168 LEU N N 15 0.984 0.0248 7.73E-11 1.94E-10 . . . . . . . TM2 . . . . . . . . . . . . . 27890 1 112 . 1 1 169 169 VAL N N 15 0.892 0.0203 5.40E-12 3.85E-12 . . . . . . . TM2 . . . . . . . . . . . . . 27890 1 113 . 1 1 170 170 LEU N N 15 0.983 0.00809 1.23E-10 2.17E-10 . . . . . . . TM2 . . . . . . . . . . . . . 27890 1 114 . 1 1 171 171 GLY N N 15 0.817 0.0136 1.29E-11 2.04E-12 . . . . . . . TM2 . . . . . . . . . . . . . 27890 1 115 . 1 1 172 172 ASN N N 15 0.891 0.0301 1.47E-11 6.26E-12 . . . . . . . TM2 . . . . . . . . . . . . . 27890 1 116 . 1 1 173 173 ALA N N 15 0.934 0.0147 2.42E-12 4.99E-12 . . . . . . . TM2 . . . . . . . . . . . . . 27890 1 117 . 1 1 174 174 LEU N N 15 0.957 0.0313 2.39E-11 2.24E-11 . . . . . . . TM2 . . . . . . . . . . . . . 27890 1 118 . 1 1 177 177 ASP N N 15 0.947 0.00706 6.24E-10 8.32E-11 . . . . . . . TM2 . . . . . . . . . . . . . 27890 1 119 . 1 1 178 178 LYS N N 15 0.796 0.0181 3.35E-12 1.73E-12 . . . . . . . TM2 . . . . . . . . . . . . . 27890 1 120 . 1 1 179 179 ARG N N 15 0.97 0.0269 2.26E-11 2.94E-11 . . . . . . . TM2 . . . . . . . . . . . . . 27890 1 121 . 1 1 180 180 ALA N N 15 0.946 0.00905 4.72E-10 8.09E-11 . . . . . . . TM2 . . . . . . . . . . . . . 27890 1 122 . 1 1 181 181 LEU N N 15 0.979 0.0196 1.00E-11 1.78E-11 . . . . . . . TM2 . . . . . . . . . . . . . 27890 1 123 . 1 1 183 183 THR N N 15 0.95 0.0454 5.13E-12 1.39E-11 . . . . . . . TM2 . . . . . . . . . . . . . 27890 1 124 . 1 1 184 184 ASP N N 15 0.982 0.0286 2.93E-11 5.66E-11 . . . . . . . TM2 . . . . . . . . . . . . . 27890 1 125 . 1 1 185 185 TRP N N 15 0.951 0.0159 9.20E-12 7.27E-12 . . . . . . . TM2 . . . . . . . . . . . . . 27890 1 126 . 1 1 186 186 MET N N 15 0.954 0.0284 7.50E-12 1.32E-11 . . . . . . . TM2 . . . . . . . . . . . . . 27890 1 127 . 1 1 188 188 ARG N N 15 0.937 0.0251 1.24E-11 9.28E-12 . . . . . . . TM2 . . . . . . . . . . . . . 27890 1 128 . 1 1 193 193 ALA N N 15 0.52 0.0284 5.00E-12 1.39E-12 . . . . . . . TM2 . . . . . . . . . . . . . 27890 1 129 . 1 1 194 194 LYS N N 15 0.906 0.0218 1.33E-11 5.40E-12 . . . . . . . TM2 . . . . . . . . . . . . . 27890 1 130 . 1 1 198 198 ALA N N 15 0.976 0.0183 6.55E-11 7.16E-11 . . . . . . . TM2 . . . . . . . . . . . . . 27890 1 131 . 1 1 200 200 PHE N N 15 0.863 0.0152 2.19E-11 3.48E-12 . . . . . . . TM2 . . . . . . . . . . . . . 27890 1 132 . 1 1 202 202 ALA N N 15 0.854 0.01 7.72E-12 1.93E-12 . . . . . . . TM2 . . . . . . . . . . . . . 27890 1 133 . 1 1 203 203 ASP N N 15 0.966 0.0113 1.61E-11 1.10E-11 . . . . . . . TM2 . . . . . . . . . . . . . 27890 1 134 . 1 1 204 204 TRP N N 15 0.932 0.0186 1.77E-11 7.28E-12 . . . . . . . TM2 . . . . . . . . . . . . . 27890 1 135 . 1 1 206 206 VAL N N 15 0.733 0.0199 7.83E-12 1.86E-12 . . . . . . . TM2 . . . . . . . . . . . . . 27890 1 136 . 1 1 207 207 ILE N N 15 0.993 0.0232 1.28E-10 1.60E-09 . . . . . . . TM2 . . . . . . . . . . . . . 27890 1 137 . 1 1 208 208 ASP N N 15 0.9 0.0258 3.43E-12 4.01E-12 . . . . . . . TM2 . . . . . . . . . . . . . 27890 1 138 . 1 1 208 208 ASP N N 15 0.942 0.0243 7.70E-12 7.69E-12 . . . . . . . TM2 . . . . . . . . . . . . . 27890 1 139 . 1 1 214 214 ASP N N 15 0.377 0.0137 4.02E-12 4.74E-13 . . . . . . . TM2 . . . . . . . . . . . . . 27890 1 140 . 1 1 215 215 TYR N N 15 0.871 0.0766 2.67E-11 2.10E-11 . . . . . . . TM2 . . . . . . . . . . . . . 27890 1 141 . 1 1 215 215 TYR N N 15 0.832 0.0675 1.90E-11 1.11E-11 . . . . . . . TM2 . . . . . . . . . . . . . 27890 1 142 . 1 1 216 216 GLY N N 15 0.994 0.0202 1.44E-10 2.93E-09 . . . . . . . TM2 . . . . . . . . . . . . . 27890 1 143 . 1 1 217 217 ARG N N 15 0.904 0.0246 1.43E-11 6.34E-12 . . . . . . . TM2 . . . . . . . . . . . . . 27890 1 144 . 1 1 219 219 ASN N N 15 0.872 0.0841 1.45E-11 1.36E-11 . . . . . . . TM2 . . . . . . . . . . . . . 27890 1 145 . 1 1 222 222 ALA N N 15 0.964 0.026 1.26E-10 3.80E-10 . . . . . . . TM2 . . . . . . . . . . . . . 27890 1 146 . 1 1 222 222 ALA N N 15 0.964 0.0223 1.31E-10 4.08E-10 . . . . . . . TM2 . . . . . . . . . . . . . 27890 1 147 . 1 1 223 223 VAL N N 15 0.841 0.0544 1.01E-12 5.02E-12 . . . . . . . TM2 . . . . . . . . . . . . . 27890 1 148 . 1 1 223 223 VAL N N 15 0.855 0.0497 1.29E-12 5.60E-12 . . . . . . . TM2 . . . . . . . . . . . . . 27890 1 149 . 1 1 225 225 TRP N N 15 0.826 0.0301 7.59E-12 3.92E-12 . . . . . . . TM2 . . . . . . . . . . . . . 27890 1 150 . 1 1 226 226 SER N N 15 0.967 0.0328 3.84E-11 4.65E-11 . . . . . . . TM2 . . . . . . . . . . . . . 27890 1 151 . 1 1 228 228 THR N N 15 0.865 0.0162 2.44E-11 4.33E-12 . . . . . . . TM2 . . . . . . . . . . . . . 27890 1 152 . 1 1 229 229 GLY N N 15 0.906 0.0142 1.52E-11 4.00E-12 . . . . . . . TM2 . . . . . . . . . . . . . 27890 1 153 . 1 1 230 230 VAL N N 15 0.95 0.0127 3.80E-10 1.13E-10 . . . . . . . TM2 . . . . . . . . . . . . . 27890 1 154 . 1 1 232 232 TYR N N 15 0.925 0.0299 1.45E-11 9.11E-12 . . . . . . . TM2 . . . . . . . . . . . . . 27890 1 155 . 1 1 233 233 VAL N N 15 0.939 0.0334 7.01E-12 9.59E-12 . . . . . . . TM2 . . . . . . . . . . . . . 27890 1 156 . 1 1 234 234 VAL N N 15 0.912 0.0213 1.83E-11 7.13E-12 . . . . . . . TM2 . . . . . . . . . . . . . 27890 1 157 . 1 1 235 235 ALA N N 15 0.973 0.0307 5.28E-11 7.67E-11 . . . . . . . TM2 . . . . . . . . . . . . . 27890 1 158 . 1 1 236 236 VAL N N 15 0.981 0.0288 4.49E-11 8.74E-11 . . . . . . . TM2 . . . . . . . . . . . . . 27890 1 159 . 1 1 240 240 ARG N N 15 0.916 0.0432 2.03E-12 7.19E-12 . . . . . . . TM2 . . . . . . . . . . . . . 27890 1 160 . 1 1 241 241 ALA N N 15 0.829 0.0137 2.01E-11 2.46E-12 . . . . . . . TM2 . . . . . . . . . . . . . 27890 1 161 . 1 1 242 242 GLY N N 15 0.897 0.0152 2.15E-11 4.88E-12 . . . . . . . TM2 . . . . . . . . . . . . . 27890 1 162 . 1 1 243 243 GLY N N 15 0.882 0.0129 2.55E-11 4.07E-12 . . . . . . . TM2 . . . . . . . . . . . . . 27890 1 163 . 1 1 244 244 GLY N N 15 0.891 0.0107 1.13E-11 2.81E-12 . . . . . . . TM2 . . . . . . . . . . . . . 27890 1 164 . 1 1 245 245 TYR N N 15 0.938 0.0241 2.82E-12 7.45E-12 . . . . . . . TM2 . . . . . . . . . . . . . 27890 1 165 . 1 1 246 246 ASP N N 15 0.947 0.013 7.57E-10 1.89E-10 . . . . . . . TM2 . . . . . . . . . . . . . 27890 1 166 . 1 1 248 248 GLU N N 15 0.954 0.0154 3.14E-10 1.50E-10 . . . . . . . TM2 . . . . . . . . . . . . . 27890 1 167 . 1 1 250 250 ARG N N 15 0.885 0.0373 2.81E-11 1.21E-11 . . . . . . . TM2 . . . . . . . . . . . . . 27890 1 168 . 1 1 251 251 GLU N N 15 0.953 0.0337 4.26E-11 3.81E-11 . . . . . . . TM2 . . . . . . . . . . . . . 27890 1 169 . 1 1 252 252 ALA N N 15 0.973 0.00876 7.32E-10 2.38E-10 . . . . . . . TM2 . . . . . . . . . . . . . 27890 1 170 . 1 1 254 254 LEU N N 15 0.981 0.0165 1.27E-10 4.58E-10 . . . . . . . TM2 . . . . . . . . . . . . . 27890 1 171 . 1 1 255 255 ALA N N 15 0.955 0.0117 5.89E-10 1.45E-10 . . . . . . . TM2 . . . . . . . . . . . . . 27890 1 172 . 1 1 256 256 GLU N N 15 0.975 0.0277 2.20E-11 3.29E-11 . . . . . . . TM2 . . . . . . . . . . . . . 27890 1 173 . 1 1 257 257 ALA N N 15 0.976 0.00759 1.45E-10 3.06E-10 . . . . . . . TM2 . . . . . . . . . . . . . 27890 1 174 . 1 1 258 258 ALA N N 15 0.963 0.022 3.24E-11 2.46E-11 . . . . . . . TM2 . . . . . . . . . . . . . 27890 1 175 . 1 1 259 259 THR N N 15 0.929 0.0202 2.11E-11 8.16E-12 . . . . . . . TM2 . . . . . . . . . . . . . 27890 1 176 . 1 1 260 260 CYS N N 15 0.983 0.0272 2.97E-11 5.45E-11 . . . . . . . TM2 . . . . . . . . . . . . . 27890 1 177 . 1 1 261 261 VAL N N 15 0.934 0.0282 2.90E-11 1.56E-11 . . . . . . . TM2 . . . . . . . . . . . . . 27890 1 178 . 1 1 262 262 ALA N N 15 0.726 0.0109 8.32E-12 1.05E-12 . . . . . . . TM2 . . . . . . . . . . . . . 27890 1 179 . 1 1 263 263 GLY N N 15 0.893 0.0192 1.09E-11 4.23E-12 . . . . . . . TM2 . . . . . . . . . . . . . 27890 1 180 . 1 1 264 264 VAL N N 15 0.982 0.012 5.57E-10 3.76E-10 . . . . . . . TM2 . . . . . . . . . . . . . 27890 1 181 . 1 1 265 265 LEU N N 15 0.861 0.0226 9.32E-12 3.23E-12 . . . . . . . TM2 . . . . . . . . . . . . . 27890 1 182 . 1 1 266 266 ALA N N 15 0.657 0.00396 1.52E-11 4.28E-13 . . . . . . . TM2 . . . . . . . . . . . . . 27890 1 stop_ save_