data_34088 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 34088 _Entry.Title ; Solid-state NMR Structure of outer membrane protein G in lipid bilayers ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2017-01-20 _Entry.Accession_date 2017-01-20 _Entry.Last_release_date 2018-01-12 _Entry.Original_release_date 2018-01-12 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.0.16 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLID-STATE _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 . 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 J. Retel J. S. . . 34088 2 A. Nieuwkoop A. J. . . 34088 3 M. Hiller M. . . . 34088 4 V. Higman V. A. . . 34088 5 E. Barbet-Massin E. . . . 34088 6 J. Stanek J. . . . 34088 7 L. Andreas L. B. . . 34088 8 W. Franks W. T. . . 34088 9 . 'van Rossum, B.-J.' . . . . 34088 10 K. Vinothkumar K. R. . . 34088 11 L. Handel L. . . . 34088 12 G. 'de Palma' G. G. . . 34088 13 B. Bardiaux B. . . . 34088 14 G. Pintacuda G. . . . 34088 15 L. Emsley L. . . . 34088 16 W. Kuelbrandt W. . . . 34088 17 H. Oschkinat H. . . . 34088 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'membrane protein' . 34088 'porin beta-barrel membrane lipid' . 34088 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 3 34088 spectral_peak_list 13 34088 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 1195 34088 '15N chemical shifts' 433 34088 '1H chemical shifts' 307 34088 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2018-01-19 . original BMRB . 34088 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 5MWV 'BMRB Entry Tracking System' 34088 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 34088 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI 10.1038/s41467-017-02228-2 _Citation.PubMed_ID 29233991 _Citation.Full_citation . _Citation.Title ; Structure of outer membrane protein G in lipid bilayers. ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Nat. Commun.' _Citation.Journal_name_full . _Citation.Journal_volume 8 _Citation.Journal_issue 1 _Citation.Journal_ASTM . _Citation.Journal_ISSN 2041-1723 _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 2073 _Citation.Page_last 2073 _Citation.Year 2017 _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 J. Retel J. S. . . 34088 1 2 A. Nieuwkoop A. J. . . 34088 1 3 M. Hiller M. . . . 34088 1 4 V. Higman V. A. . . 34088 1 5 E. Barbet-Massin E. . . . 34088 1 6 J. Stanek J. . . . 34088 1 7 L. Andreas L. B. . . 34088 1 8 W. Franks W. T. . . 34088 1 9 B. 'van Rossum' B. J. . . 34088 1 10 K. Vinothkumar K. R. . . 34088 1 11 L. Handel L. . . . 34088 1 12 G. 'de Palma' G. G. . . 34088 1 13 B. Bardiaux B. . . . 34088 1 14 G. Pintacuda G. . . . 34088 1 15 L. Emsley L. . . . 34088 1 16 W. Kuhlbrandt W. . . . 34088 1 17 H. Oschkinat H. . . . 34088 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 34088 _Assembly.ID 1 _Assembly.Name 'Outer membrane protein G' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 entity_1 1 $entity_1 A A yes . . . . . . 34088 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 34088 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; MEERNDWHFNIGAMYEIENV EGYGEDMDGLAEPSVYFNAA NGPWRIALAYYQEGPVDYSA GKRGTWFDRPELEVHYQFLE NDDFSFGLTGGFRNYGYHYV DEPGKDTANMQRWKIAPDWD VKLTDDLRFNGWLSMYKFAN DLNTTGYADTRVETETGLQY TFNETVALRVNYYLERGFNM DDSRNNGEFSTQEIRAYLPL TLGNHSVTPYTRIGLDRWSN WDWQDDIEREGHDFNRVGLF YGYDFQNGLSVSLEYAFEWQ DHDEGDSDKFHYAGVGVNYS F ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer no _Entity.Nstd_chirality . _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 281 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method man _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 32936.527 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . MET . 34088 1 2 . GLU . 34088 1 3 . GLU . 34088 1 4 . ARG . 34088 1 5 . ASN . 34088 1 6 . ASP . 34088 1 7 . TRP . 34088 1 8 . HIS . 34088 1 9 . PHE . 34088 1 10 . ASN . 34088 1 11 . ILE . 34088 1 12 . GLY . 34088 1 13 . ALA . 34088 1 14 . MET . 34088 1 15 . TYR . 34088 1 16 . GLU . 34088 1 17 . ILE . 34088 1 18 . GLU . 34088 1 19 . ASN . 34088 1 20 . VAL . 34088 1 21 . GLU . 34088 1 22 . GLY . 34088 1 23 . TYR . 34088 1 24 . GLY . 34088 1 25 . GLU . 34088 1 26 . ASP . 34088 1 27 . MET . 34088 1 28 . ASP . 34088 1 29 . GLY . 34088 1 30 . LEU . 34088 1 31 . ALA . 34088 1 32 . GLU . 34088 1 33 . PRO . 34088 1 34 . SER . 34088 1 35 . VAL . 34088 1 36 . TYR . 34088 1 37 . PHE . 34088 1 38 . ASN . 34088 1 39 . ALA . 34088 1 40 . ALA . 34088 1 41 . ASN . 34088 1 42 . GLY . 34088 1 43 . PRO . 34088 1 44 . TRP . 34088 1 45 . ARG . 34088 1 46 . ILE . 34088 1 47 . ALA . 34088 1 48 . LEU . 34088 1 49 . ALA . 34088 1 50 . TYR . 34088 1 51 . TYR . 34088 1 52 . GLN . 34088 1 53 . GLU . 34088 1 54 . GLY . 34088 1 55 . PRO . 34088 1 56 . VAL . 34088 1 57 . ASP . 34088 1 58 . TYR . 34088 1 59 . SER . 34088 1 60 . ALA . 34088 1 61 . GLY . 34088 1 62 . LYS . 34088 1 63 . ARG . 34088 1 64 . GLY . 34088 1 65 . THR . 34088 1 66 . TRP . 34088 1 67 . PHE . 34088 1 68 . ASP . 34088 1 69 . ARG . 34088 1 70 . PRO . 34088 1 71 . GLU . 34088 1 72 . LEU . 34088 1 73 . GLU . 34088 1 74 . VAL . 34088 1 75 . HIS . 34088 1 76 . TYR . 34088 1 77 . GLN . 34088 1 78 . PHE . 34088 1 79 . LEU . 34088 1 80 . GLU . 34088 1 81 . ASN . 34088 1 82 . ASP . 34088 1 83 . ASP . 34088 1 84 . PHE . 34088 1 85 . SER . 34088 1 86 . PHE . 34088 1 87 . GLY . 34088 1 88 . LEU . 34088 1 89 . THR . 34088 1 90 . GLY . 34088 1 91 . GLY . 34088 1 92 . PHE . 34088 1 93 . ARG . 34088 1 94 . ASN . 34088 1 95 . TYR . 34088 1 96 . GLY . 34088 1 97 . TYR . 34088 1 98 . HIS . 34088 1 99 . TYR . 34088 1 100 . VAL . 34088 1 101 . ASP . 34088 1 102 . GLU . 34088 1 103 . PRO . 34088 1 104 . GLY . 34088 1 105 . LYS . 34088 1 106 . ASP . 34088 1 107 . THR . 34088 1 108 . ALA . 34088 1 109 . ASN . 34088 1 110 . MET . 34088 1 111 . GLN . 34088 1 112 . ARG . 34088 1 113 . TRP . 34088 1 114 . LYS . 34088 1 115 . ILE . 34088 1 116 . ALA . 34088 1 117 . PRO . 34088 1 118 . ASP . 34088 1 119 . TRP . 34088 1 120 . ASP . 34088 1 121 . VAL . 34088 1 122 . LYS . 34088 1 123 . LEU . 34088 1 124 . THR . 34088 1 125 . ASP . 34088 1 126 . ASP . 34088 1 127 . LEU . 34088 1 128 . ARG . 34088 1 129 . PHE . 34088 1 130 . ASN . 34088 1 131 . GLY . 34088 1 132 . TRP . 34088 1 133 . LEU . 34088 1 134 . SER . 34088 1 135 . MET . 34088 1 136 . TYR . 34088 1 137 . LYS . 34088 1 138 . PHE . 34088 1 139 . ALA . 34088 1 140 . ASN . 34088 1 141 . ASP . 34088 1 142 . LEU . 34088 1 143 . ASN . 34088 1 144 . THR . 34088 1 145 . THR . 34088 1 146 . GLY . 34088 1 147 . TYR . 34088 1 148 . ALA . 34088 1 149 . ASP . 34088 1 150 . THR . 34088 1 151 . ARG . 34088 1 152 . VAL . 34088 1 153 . GLU . 34088 1 154 . THR . 34088 1 155 . GLU . 34088 1 156 . THR . 34088 1 157 . GLY . 34088 1 158 . LEU . 34088 1 159 . GLN . 34088 1 160 . TYR . 34088 1 161 . THR . 34088 1 162 . PHE . 34088 1 163 . ASN . 34088 1 164 . GLU . 34088 1 165 . THR . 34088 1 166 . VAL . 34088 1 167 . ALA . 34088 1 168 . LEU . 34088 1 169 . ARG . 34088 1 170 . VAL . 34088 1 171 . ASN . 34088 1 172 . TYR . 34088 1 173 . TYR . 34088 1 174 . LEU . 34088 1 175 . GLU . 34088 1 176 . ARG . 34088 1 177 . GLY . 34088 1 178 . PHE . 34088 1 179 . ASN . 34088 1 180 . MET . 34088 1 181 . ASP . 34088 1 182 . ASP . 34088 1 183 . SER . 34088 1 184 . ARG . 34088 1 185 . ASN . 34088 1 186 . ASN . 34088 1 187 . GLY . 34088 1 188 . GLU . 34088 1 189 . PHE . 34088 1 190 . SER . 34088 1 191 . THR . 34088 1 192 . GLN . 34088 1 193 . GLU . 34088 1 194 . ILE . 34088 1 195 . ARG . 34088 1 196 . ALA . 34088 1 197 . TYR . 34088 1 198 . LEU . 34088 1 199 . PRO . 34088 1 200 . LEU . 34088 1 201 . THR . 34088 1 202 . LEU . 34088 1 203 . GLY . 34088 1 204 . ASN . 34088 1 205 . HIS . 34088 1 206 . SER . 34088 1 207 . VAL . 34088 1 208 . THR . 34088 1 209 . PRO . 34088 1 210 . TYR . 34088 1 211 . THR . 34088 1 212 . ARG . 34088 1 213 . ILE . 34088 1 214 . GLY . 34088 1 215 . LEU . 34088 1 216 . ASP . 34088 1 217 . ARG . 34088 1 218 . TRP . 34088 1 219 . SER . 34088 1 220 . ASN . 34088 1 221 . TRP . 34088 1 222 . ASP . 34088 1 223 . TRP . 34088 1 224 . GLN . 34088 1 225 . ASP . 34088 1 226 . ASP . 34088 1 227 . ILE . 34088 1 228 . GLU . 34088 1 229 . ARG . 34088 1 230 . GLU . 34088 1 231 . GLY . 34088 1 232 . HIS . 34088 1 233 . ASP . 34088 1 234 . PHE . 34088 1 235 . ASN . 34088 1 236 . ARG . 34088 1 237 . VAL . 34088 1 238 . GLY . 34088 1 239 . LEU . 34088 1 240 . PHE . 34088 1 241 . TYR . 34088 1 242 . GLY . 34088 1 243 . TYR . 34088 1 244 . ASP . 34088 1 245 . PHE . 34088 1 246 . GLN . 34088 1 247 . ASN . 34088 1 248 . GLY . 34088 1 249 . LEU . 34088 1 250 . SER . 34088 1 251 . VAL . 34088 1 252 . SER . 34088 1 253 . LEU . 34088 1 254 . GLU . 34088 1 255 . TYR . 34088 1 256 . ALA . 34088 1 257 . PHE . 34088 1 258 . GLU . 34088 1 259 . TRP . 34088 1 260 . GLN . 34088 1 261 . ASP . 34088 1 262 . HIS . 34088 1 263 . ASP . 34088 1 264 . GLU . 34088 1 265 . GLY . 34088 1 266 . ASP . 34088 1 267 . SER . 34088 1 268 . ASP . 34088 1 269 . LYS . 34088 1 270 . PHE . 34088 1 271 . HIS . 34088 1 272 . TYR . 34088 1 273 . ALA . 34088 1 274 . GLY . 34088 1 275 . VAL . 34088 1 276 . GLY . 34088 1 277 . VAL . 34088 1 278 . ASN . 34088 1 279 . TYR . 34088 1 280 . SER . 34088 1 281 . PHE . 34088 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . MET 1 1 34088 1 . GLU 2 2 34088 1 . GLU 3 3 34088 1 . ARG 4 4 34088 1 . ASN 5 5 34088 1 . ASP 6 6 34088 1 . TRP 7 7 34088 1 . HIS 8 8 34088 1 . PHE 9 9 34088 1 . ASN 10 10 34088 1 . ILE 11 11 34088 1 . GLY 12 12 34088 1 . ALA 13 13 34088 1 . MET 14 14 34088 1 . TYR 15 15 34088 1 . GLU 16 16 34088 1 . ILE 17 17 34088 1 . GLU 18 18 34088 1 . ASN 19 19 34088 1 . VAL 20 20 34088 1 . GLU 21 21 34088 1 . GLY 22 22 34088 1 . TYR 23 23 34088 1 . GLY 24 24 34088 1 . GLU 25 25 34088 1 . ASP 26 26 34088 1 . MET 27 27 34088 1 . ASP 28 28 34088 1 . GLY 29 29 34088 1 . LEU 30 30 34088 1 . ALA 31 31 34088 1 . GLU 32 32 34088 1 . PRO 33 33 34088 1 . SER 34 34 34088 1 . VAL 35 35 34088 1 . TYR 36 36 34088 1 . PHE 37 37 34088 1 . ASN 38 38 34088 1 . ALA 39 39 34088 1 . ALA 40 40 34088 1 . ASN 41 41 34088 1 . GLY 42 42 34088 1 . PRO 43 43 34088 1 . TRP 44 44 34088 1 . ARG 45 45 34088 1 . ILE 46 46 34088 1 . ALA 47 47 34088 1 . LEU 48 48 34088 1 . ALA 49 49 34088 1 . TYR 50 50 34088 1 . TYR 51 51 34088 1 . GLN 52 52 34088 1 . GLU 53 53 34088 1 . GLY 54 54 34088 1 . PRO 55 55 34088 1 . VAL 56 56 34088 1 . ASP 57 57 34088 1 . TYR 58 58 34088 1 . SER 59 59 34088 1 . ALA 60 60 34088 1 . GLY 61 61 34088 1 . LYS 62 62 34088 1 . ARG 63 63 34088 1 . GLY 64 64 34088 1 . THR 65 65 34088 1 . TRP 66 66 34088 1 . PHE 67 67 34088 1 . ASP 68 68 34088 1 . ARG 69 69 34088 1 . PRO 70 70 34088 1 . GLU 71 71 34088 1 . LEU 72 72 34088 1 . GLU 73 73 34088 1 . VAL 74 74 34088 1 . HIS 75 75 34088 1 . TYR 76 76 34088 1 . GLN 77 77 34088 1 . PHE 78 78 34088 1 . LEU 79 79 34088 1 . GLU 80 80 34088 1 . ASN 81 81 34088 1 . ASP 82 82 34088 1 . ASP 83 83 34088 1 . PHE 84 84 34088 1 . SER 85 85 34088 1 . PHE 86 86 34088 1 . GLY 87 87 34088 1 . LEU 88 88 34088 1 . THR 89 89 34088 1 . GLY 90 90 34088 1 . GLY 91 91 34088 1 . PHE 92 92 34088 1 . ARG 93 93 34088 1 . ASN 94 94 34088 1 . TYR 95 95 34088 1 . GLY 96 96 34088 1 . TYR 97 97 34088 1 . HIS 98 98 34088 1 . TYR 99 99 34088 1 . VAL 100 100 34088 1 . ASP 101 101 34088 1 . GLU 102 102 34088 1 . PRO 103 103 34088 1 . GLY 104 104 34088 1 . LYS 105 105 34088 1 . ASP 106 106 34088 1 . THR 107 107 34088 1 . ALA 108 108 34088 1 . ASN 109 109 34088 1 . MET 110 110 34088 1 . GLN 111 111 34088 1 . ARG 112 112 34088 1 . TRP 113 113 34088 1 . LYS 114 114 34088 1 . ILE 115 115 34088 1 . ALA 116 116 34088 1 . PRO 117 117 34088 1 . ASP 118 118 34088 1 . TRP 119 119 34088 1 . ASP 120 120 34088 1 . VAL 121 121 34088 1 . LYS 122 122 34088 1 . LEU 123 123 34088 1 . THR 124 124 34088 1 . ASP 125 125 34088 1 . ASP 126 126 34088 1 . LEU 127 127 34088 1 . ARG 128 128 34088 1 . PHE 129 129 34088 1 . ASN 130 130 34088 1 . GLY 131 131 34088 1 . TRP 132 132 34088 1 . LEU 133 133 34088 1 . SER 134 134 34088 1 . MET 135 135 34088 1 . TYR 136 136 34088 1 . LYS 137 137 34088 1 . PHE 138 138 34088 1 . ALA 139 139 34088 1 . ASN 140 140 34088 1 . ASP 141 141 34088 1 . LEU 142 142 34088 1 . ASN 143 143 34088 1 . THR 144 144 34088 1 . THR 145 145 34088 1 . GLY 146 146 34088 1 . TYR 147 147 34088 1 . ALA 148 148 34088 1 . ASP 149 149 34088 1 . THR 150 150 34088 1 . ARG 151 151 34088 1 . VAL 152 152 34088 1 . GLU 153 153 34088 1 . THR 154 154 34088 1 . GLU 155 155 34088 1 . THR 156 156 34088 1 . GLY 157 157 34088 1 . LEU 158 158 34088 1 . GLN 159 159 34088 1 . TYR 160 160 34088 1 . THR 161 161 34088 1 . PHE 162 162 34088 1 . ASN 163 163 34088 1 . GLU 164 164 34088 1 . THR 165 165 34088 1 . VAL 166 166 34088 1 . ALA 167 167 34088 1 . LEU 168 168 34088 1 . ARG 169 169 34088 1 . VAL 170 170 34088 1 . ASN 171 171 34088 1 . TYR 172 172 34088 1 . TYR 173 173 34088 1 . LEU 174 174 34088 1 . GLU 175 175 34088 1 . ARG 176 176 34088 1 . GLY 177 177 34088 1 . PHE 178 178 34088 1 . ASN 179 179 34088 1 . MET 180 180 34088 1 . ASP 181 181 34088 1 . ASP 182 182 34088 1 . SER 183 183 34088 1 . ARG 184 184 34088 1 . ASN 185 185 34088 1 . ASN 186 186 34088 1 . GLY 187 187 34088 1 . GLU 188 188 34088 1 . PHE 189 189 34088 1 . SER 190 190 34088 1 . THR 191 191 34088 1 . GLN 192 192 34088 1 . GLU 193 193 34088 1 . ILE 194 194 34088 1 . ARG 195 195 34088 1 . ALA 196 196 34088 1 . TYR 197 197 34088 1 . LEU 198 198 34088 1 . PRO 199 199 34088 1 . LEU 200 200 34088 1 . THR 201 201 34088 1 . LEU 202 202 34088 1 . GLY 203 203 34088 1 . ASN 204 204 34088 1 . HIS 205 205 34088 1 . SER 206 206 34088 1 . VAL 207 207 34088 1 . THR 208 208 34088 1 . PRO 209 209 34088 1 . TYR 210 210 34088 1 . THR 211 211 34088 1 . ARG 212 212 34088 1 . ILE 213 213 34088 1 . GLY 214 214 34088 1 . LEU 215 215 34088 1 . ASP 216 216 34088 1 . ARG 217 217 34088 1 . TRP 218 218 34088 1 . SER 219 219 34088 1 . ASN 220 220 34088 1 . TRP 221 221 34088 1 . ASP 222 222 34088 1 . TRP 223 223 34088 1 . GLN 224 224 34088 1 . ASP 225 225 34088 1 . ASP 226 226 34088 1 . ILE 227 227 34088 1 . GLU 228 228 34088 1 . ARG 229 229 34088 1 . GLU 230 230 34088 1 . GLY 231 231 34088 1 . HIS 232 232 34088 1 . ASP 233 233 34088 1 . PHE 234 234 34088 1 . ASN 235 235 34088 1 . ARG 236 236 34088 1 . VAL 237 237 34088 1 . GLY 238 238 34088 1 . LEU 239 239 34088 1 . PHE 240 240 34088 1 . TYR 241 241 34088 1 . GLY 242 242 34088 1 . TYR 243 243 34088 1 . ASP 244 244 34088 1 . PHE 245 245 34088 1 . GLN 246 246 34088 1 . ASN 247 247 34088 1 . GLY 248 248 34088 1 . LEU 249 249 34088 1 . SER 250 250 34088 1 . VAL 251 251 34088 1 . SER 252 252 34088 1 . LEU 253 253 34088 1 . GLU 254 254 34088 1 . TYR 255 255 34088 1 . ALA 256 256 34088 1 . PHE 257 257 34088 1 . GLU 258 258 34088 1 . TRP 259 259 34088 1 . GLN 260 260 34088 1 . ASP 261 261 34088 1 . HIS 262 262 34088 1 . ASP 263 263 34088 1 . GLU 264 264 34088 1 . GLY 265 265 34088 1 . ASP 266 266 34088 1 . SER 267 267 34088 1 . ASP 268 268 34088 1 . LYS 269 269 34088 1 . PHE 270 270 34088 1 . HIS 271 271 34088 1 . TYR 272 272 34088 1 . ALA 273 273 34088 1 . GLY 274 274 34088 1 . VAL 275 275 34088 1 . GLY 276 276 34088 1 . VAL 277 277 34088 1 . ASN 278 278 34088 1 . TYR 279 279 34088 1 . SER 280 280 34088 1 . PHE 281 281 34088 1 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 34088 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity_1 . 83333 organism . 'Escherichia coli K12' 'E. coli' . . Bacteria . Escherichia coli . . . . . . . . . . . 'ompG, b1319, JW1312' . 34088 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 34088 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'recombinant technology' 'Escherichia coli' . . 562 Escherichia coli . . . . . . . . . . 34088 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_4 _Sample.Sf_category sample _Sample.Sf_framecode sample_4 _Sample.Entry_ID 34088 _Sample.ID 4 _Sample.Type solid _Sample.Sub_type . _Sample.Details '0.66 w/w [U-15N; U-1H] Outer Membrane Protein G, 0.33 w/w lipids, HEPES Buffer' _Sample.Aggregate_sample_number . _Sample.Solvent_system 'HEPES Buffer' _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 'Outer Membrane Protein G' '[U-15N; U-1H]' . . 1 $entity_1 . . 0.66 . . w/w . . . . 34088 4 2 lipids 'natural abundance' . . . . . . 0.33 . . w/w . . . . 34088 4 3 NaCl 'natural abundance' . . . . . . 50 . . mM . . . . 34088 4 stop_ save_ save_sample_5 _Sample.Sf_category sample _Sample.Sf_framecode sample_5 _Sample.Entry_ID 34088 _Sample.ID 5 _Sample.Type solid _Sample.Sub_type . _Sample.Details '0.66 w/w [U-15N; U-1H] Outer Membrane Protein G, 0.33 w/w lipids, HEPES Buffer' _Sample.Aggregate_sample_number . _Sample.Solvent_system 'HEPES Buffer' _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 'Outer Membrane Protein G' '[U-15N; U-1H]' . . 1 $entity_1 . . 0.66 . . w/w . . . . 34088 5 2 lipids 'natural abundance' . . . . . . 0.33 . . w/w . . . . 34088 5 3 NaCl 'natural abundance' . . . . . . 50 . . mM . . . . 34088 5 stop_ save_ save_sample_6 _Sample.Sf_category sample _Sample.Sf_framecode sample_6 _Sample.Entry_ID 34088 _Sample.ID 6 _Sample.Type solid _Sample.Sub_type . _Sample.Details ; 0.66 w/w [U-15N; U-1H] Outer Membrane Protein G, 0.33 w/w na lipids, HEPES Buffer ; _Sample.Aggregate_sample_number . _Sample.Solvent_system 'HEPES Buffer' _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 'Outer Membrane Protein G' '[U-15N; U-1H]' . . 1 $entity_1 . . 0.66 . . w/w . . . . 34088 6 2 lipids na . . . . . . 0.33 . . w/w . . . . 34088 6 3 NaCl 'natural abundance' . . . . . . 50 . . mM . . . . 34088 6 stop_ save_ save_sample_7 _Sample.Sf_category sample _Sample.Sf_framecode sample_7 _Sample.Entry_ID 34088 _Sample.ID 7 _Sample.Type solid _Sample.Sub_type . _Sample.Details '0.66 w/w [U-15N; U-1H] Outer Membrane Protein G, 0.33 w/w lipids, HEPES Buffer' _Sample.Aggregate_sample_number . _Sample.Solvent_system 'HEPES Buffer' _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 'Outer Membrane Protein G' '[U-15N; U-1H]' . . 1 $entity_1 . . 0.66 . . w/w . . . . 34088 7 2 lipids 'natural abundance' . . . . . . 0.33 . . w/w . . . . 34088 7 3 NaCl 'natural abundance' . . . . . . 50 . . mM . . . . 34088 7 stop_ save_ save_sample_8 _Sample.Sf_category sample _Sample.Sf_framecode sample_8 _Sample.Entry_ID 34088 _Sample.ID 8 _Sample.Type solid _Sample.Sub_type . _Sample.Details ; 0.66 w/w [U-13C; U-15N; U-2H] backexchanged 1H Outer Membrane Protein G, HEPES Buffer ; _Sample.Aggregate_sample_number . _Sample.Solvent_system 'HEPES Buffer' _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 'Outer Membrane Protein G' '[U-13C; U-15N; U-2H] backexchanged 1H' . . 1 $entity_1 . . 0.66 . . w/w . . . . 34088 8 2 NaCl 'natural abundance' . . . . . . 50 . . mM . . . . 34088 8 stop_ save_ save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 34088 _Sample.ID 1 _Sample.Type solid _Sample.Sub_type . _Sample.Details ; 0.66 w/w [U-13C; U-15N; U-2H] backexchanged 1H Outer Membrane Protein G, 0.33 w/w lipids, MES Buffer ; _Sample.Aggregate_sample_number . _Sample.Solvent_system 'MES Buffer' _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 'Outer Membrane Protein G' '[U-13C; U-15N; U-2H] backexchanged 1H' . . 1 $entity_1 . . 0.66 . . w/w . . . . 34088 1 2 lipids 'natural abundance' . . . . . . 0.33 . . w/w . . . . 34088 1 3 NaCl 'natural abundance' . . . . . . 50 . . mM . . . . 34088 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 34088 _Sample.ID 2 _Sample.Type solid _Sample.Sub_type . _Sample.Details '0.66 w/w [U-15N; U-1H] Outer Membrane Protein G, 0.33 w/w lipids, HEPES Buffer' _Sample.Aggregate_sample_number . _Sample.Solvent_system 'HEPES Buffer' _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 'Outer Membrane Protein G' '[U-15N; U-1H]' . . 1 $entity_1 . . 0.66 . . w/w . . . . 34088 2 2 lipids 'natural abundance' . . . . . . 0.33 . . w/w . . . . 34088 2 3 NaCl 'natural abundance' . . . . . . 50 . . mM . . . . 34088 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID 34088 _Sample.ID 3 _Sample.Type solid _Sample.Sub_type . _Sample.Details '0.66 w/w [U-15N; U-1H] Outer Membrane Protein G, 0.33 w/w lipids, HEPES Buffer' _Sample.Aggregate_sample_number . _Sample.Solvent_system 'HEPES Buffer' _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 'Outer Membrane Protein G' '[U-15N; U-1H]' . . 1 $entity_1 . . 0.66 . . w/w . . . . 34088 3 2 lipids 'natural abundance' . . . . . . 0.33 . . w/w . . . . 34088 3 3 NaCl 'natural abundance' . . . . . . 50 . . mM . . . . 34088 3 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 34088 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 50 . mM 34088 1 pH 6.3 . pH 34088 1 pressure 1 . atm 34088 1 temperature 280 20 K 34088 1 stop_ save_ save_sample_conditions_2 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_2 _Sample_condition_list.Entry_ID 34088 _Sample_condition_list.ID 2 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 50 . mM 34088 2 pH 6.8 . pH 34088 2 pressure 1 . atm 34088 2 temperature 280 . K 34088 2 stop_ save_ save_sample_conditions_3 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_3 _Sample_condition_list.Entry_ID 34088 _Sample_condition_list.ID 3 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 50 . mM 34088 3 pH 6.8 . pH 34088 3 pressure 1 . atm 34088 3 temperature 280 20 K 34088 3 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 34088 _Software.ID 1 _Software.Type . _Software.Name CNS _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Brunger A. T. et.al.' . . 34088 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 34088 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 34088 _Software.ID 2 _Software.Type . _Software.Name ARIA _Software.Version 1.21 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID "Linge, O'Donoghue and Nilges" . . 34088 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure calculation' 34088 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 34088 _Software.ID 3 _Software.Type . _Software.Name Analysis _Software.Version 2.4 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN . . 34088 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 34088 3 'peak picking' 34088 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 34088 _Software.ID 4 _Software.Type . _Software.Name TALOS _Software.Version TALOS+ _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Cornilescu, Delaglio and Bax' . . 34088 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 34088 4 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 34088 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details Berlin _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 900 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 34088 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details Lyon _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 1000 save_ save_NMR_spectrometer_3 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_3 _NMR_spectrometer.Entry_ID 34088 _NMR_spectrometer.ID 3 _NMR_spectrometer.Details Lyon _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 34088 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 NMR_spectrometer_1 Bruker Avance . 900 . . . 34088 1 2 NMR_spectrometer_2 Bruker Avance . 1000 . . . 34088 1 3 NMR_spectrometer_3 Bruker Avance . 800 . . . 34088 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 34088 _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 (H)N(HH)NH RFDR 2ms' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 34088 1 2 '3D (H)NHH RFDR 2ms' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 34088 1 3 '2D 13C-13C DARR 200ms' no . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34088 1 4 '2D 13C-13C DARR 400ms' no . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34088 1 5 '2D 13C-13C DARR 200ms' no . . . . . . . . . . 3 $sample_3 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34088 1 6 '2D 13C-13C DARR 400ms' no . . . . . . . . . . 3 $sample_3 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34088 1 7 '2D 13C-13C DARR 400ms' no . . . . . . . . . . 4 $sample_4 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34088 1 8 '2D 13C-13C DARR 150ms' no . . . . . . . . . . 4 $sample_4 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34088 1 9 '2D 13C-13C DARR 150ms' no . . . . . . . . . . 5 $sample_5 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34088 1 10 '2D 13C-13C DARR 400ms' no . . . . . . . . . . 5 $sample_5 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34088 1 11 '2D 13C-13C DARR 150ms' no . . . . . . . . . . 6 $sample_6 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34088 1 12 '2D 13C-13C DARR 400ms' no . . . . . . . . . . 6 $sample_6 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34088 1 13 '2D 13C-13C DARR 500ms' no . . . . . . . . . . 7 $sample_7 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34088 1 14 '3D (H)CANH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 34088 1 15 '3D (H)CANH' no . . . . . . . . . . 8 $sample_8 isotropic . . 3 $sample_conditions_3 . . . 3 $NMR_spectrometer_3 . . . . . . . . . . . . . . . . 34088 1 16 '3D (HCO)CA(CO)NH' no . . . . . . . . . . 8 $sample_8 isotropic . . 3 $sample_conditions_3 . . . 3 $NMR_spectrometer_3 . . . . . . . . . . . . . . . . 34088 1 17 '3D (HCA)CB(CA)NH' no . . . . . . . . . . 8 $sample_8 isotropic . . 3 $sample_conditions_3 . . . 3 $NMR_spectrometer_3 . . . . . . . . . . . . . . . . 34088 1 18 '3D (HCA)CBCA(CO)NH' no . . . . . . . . . . 8 $sample_8 isotropic . . 3 $sample_conditions_3 . . . 3 $NMR_spectrometer_3 . . . . . . . . . . . . . . . . 34088 1 19 '3D (H)CONH' no . . . . . . . . . . 8 $sample_8 isotropic . . 3 $sample_conditions_3 . . . 3 $NMR_spectrometer_3 . . . . . . . . . . . . . . . . 34088 1 20 '3D (H)CO(CA)NH' no . . . . . . . . . . 8 $sample_8 isotropic . . 3 $sample_conditions_3 . . . 3 $NMR_spectrometer_3 . . . . . . . . . . . . . . . . 34088 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_1 _Chem_shift_reference.Entry_ID 34088 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.000 internal indirect 0.25144953 . . . . . 34088 1 H 1 DSS 'methyl protons' . . . . ppm 0.000 internal direct 1.0 . . . . . 34088 1 N 15 DSS 'methyl protons' . . . . ppm 0.000 internal indirect 0.10132912 . . . . . 34088 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 34088 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details ; Shift list only containing H, N and CA shifts. This list is based on an hCANH experiment recorded in the same measurement session on the same magnet as the hNhhNH and hNHH experiments that were shift-matched to produce distance restraints. This was necessary because the heating by MAS results in small unwanted shift differences. ; _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 (H)N(HH)NH RFDR 2ms' . . . 34088 1 2 '3D (H)NHH RFDR 2ms' . . . 34088 1 3 '2D 13C-13C DARR 200ms' . . . 34088 1 4 '2D 13C-13C DARR 400ms' . . . 34088 1 5 '2D 13C-13C DARR 200ms' . . . 34088 1 6 '2D 13C-13C DARR 400ms' . . . 34088 1 7 '2D 13C-13C DARR 400ms' . . . 34088 1 8 '2D 13C-13C DARR 150ms' . . . 34088 1 9 '2D 13C-13C DARR 150ms' . . . 34088 1 10 '2D 13C-13C DARR 400ms' . . . 34088 1 11 '2D 13C-13C DARR 150ms' . . . 34088 1 12 '2D 13C-13C DARR 400ms' . . . 34088 1 13 '2D 13C-13C DARR 500ms' . . . 34088 1 14 '3D (H)CANH' . . . 34088 1 15 '3D (H)CANH' . . . 34088 1 16 '3D (HCO)CA(CO)NH' . . . 34088 1 17 '3D (HCA)CB(CA)NH' . . . 34088 1 18 '3D (HCA)CBCA(CO)NH' . . . 34088 1 19 '3D (H)CONH' . . . 34088 1 20 '3D (H)CO(CA)NH' . . . 34088 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.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 8 8 HIS H H 1 8.785 0.001 . 1 . . 1220 . A 8 HIS H . 34088 1 2 . 1 1 8 8 HIS CA C 13 55.183 . . 1 . . 168 . A 8 HIS CA . 34088 1 3 . 1 1 8 8 HIS N N 15 118.411 0.072 . 1 . . 1219 . A 8 HIS N . 34088 1 4 . 1 1 9 9 PHE H H 1 9.367 0.032 . 1 . . 860 . A 9 PHE H . 34088 1 5 . 1 1 9 9 PHE CA C 13 57.278 . . 1 . . 1204 . A 9 PHE CA . 34088 1 6 . 1 1 9 9 PHE N N 15 123.635 0.059 . 1 . . 1227 . A 9 PHE N . 34088 1 7 . 1 1 10 10 ASN H H 1 8.748 0.018 . 1 . . 1008 . A 10 ASN H . 34088 1 8 . 1 1 10 10 ASN N N 15 116.809 0.076 . 1 . . 1007 . A 10 ASN N . 34088 1 9 . 1 1 11 11 ILE H H 1 9.400 0.0 . 1 . . 1193 . A 11 ILE H . 34088 1 10 . 1 1 11 11 ILE N N 15 116.554 . . 1 . . 1192 . A 11 ILE N . 34088 1 11 . 1 1 12 12 GLY H H 1 7.836 0.009 . 1 . . 882 . A 12 GLY H . 34088 1 12 . 1 1 12 12 GLY CA C 13 47.107 . . 1 . . 725 . A 12 GLY CA . 34088 1 13 . 1 1 12 12 GLY N N 15 110.915 0.102 . 1 . . 604 . A 12 GLY N . 34088 1 14 . 1 1 13 13 ALA H H 1 8.535 0.013 . 1 . . 724 . A 13 ALA H . 34088 1 15 . 1 1 13 13 ALA CA C 13 51.178 . . 1 . . 261 . A 13 ALA CA . 34088 1 16 . 1 1 13 13 ALA N N 15 116.622 0.055 . 1 . . 262 . A 13 ALA N . 34088 1 17 . 1 1 14 14 MET H H 1 9.415 0.017 . 1 . . 1145 . A 14 MET H . 34088 1 18 . 1 1 14 14 MET CA C 13 55.292 . . 1 . . 1144 . A 14 MET CA . 34088 1 19 . 1 1 14 14 MET N N 15 119.948 0.132 . 1 . . 1168 . A 14 MET N . 34088 1 20 . 1 1 15 15 TYR H H 1 9.286 0.016 . 1 . . 859 . A 15 TYR H . 34088 1 21 . 1 1 15 15 TYR CA C 13 59.575 . . 1 . . 331 . A 15 TYR CA . 34088 1 22 . 1 1 15 15 TYR N N 15 122.119 0.043 . 1 . . 330 . A 15 TYR N . 34088 1 23 . 1 1 16 16 GLU H H 1 7.505 0.01 . 1 . . 1172 . A 16 GLU H . 34088 1 24 . 1 1 16 16 GLU CA C 13 54.287 . . 1 . . 1171 . A 16 GLU CA . 34088 1 25 . 1 1 16 16 GLU N N 15 125.840 0.077 . 1 . . 1170 . A 16 GLU N . 34088 1 26 . 1 1 32 32 GLU H H 1 8.762 0.001 . 1 . . 1122 . A 32 GLU H . 34088 1 27 . 1 1 32 32 GLU CA C 13 52.576 . . 1 . . 1123 . A 32 GLU CA . 34088 1 28 . 1 1 32 32 GLU N N 15 121.429 0.063 . 1 . . 707 . A 32 GLU N . 34088 1 29 . 1 1 34 34 SER H H 1 9.455 0.019 . 1 . . 771 . A 34 SER H . 34088 1 30 . 1 1 34 34 SER CA C 13 59.048 . . 1 . . 417 . A 34 SER CA . 34088 1 31 . 1 1 34 34 SER N N 15 110.404 0.069 . 1 . . 418 . A 34 SER N . 34088 1 32 . 1 1 35 35 VAL H H 1 9.076 0.0 . 1 . . 879 . A 35 VAL H . 34088 1 33 . 1 1 35 35 VAL CA C 13 59.328 . . 1 . . 628 . A 35 VAL CA . 34088 1 34 . 1 1 35 35 VAL N N 15 111.428 . . 1 . . 627 . A 35 VAL N . 34088 1 35 . 1 1 37 37 PHE H H 1 9.249 0.006 . 1 . . 949 . A 37 PHE H . 34088 1 36 . 1 1 37 37 PHE CA C 13 56.448 . . 1 . . 307 . A 37 PHE CA . 34088 1 37 . 1 1 37 37 PHE N N 15 118.485 0.048 . 1 . . 308 . A 37 PHE N . 34088 1 38 . 1 1 38 38 ASN H H 1 9.365 0.017 . 1 . . 951 . A 38 ASN H . 34088 1 39 . 1 1 38 38 ASN HD21 H 1 5.754 0.015 . 1 . . 922 . A 38 ASN HD21 . 34088 1 40 . 1 1 38 38 ASN CA C 13 53.327 . . 1 . . 862 . A 38 ASN CA . 34088 1 41 . 1 1 38 38 ASN N N 15 121.841 0.069 . 1 . . 1267 . A 38 ASN N . 34088 1 42 . 1 1 38 38 ASN ND2 N 15 109.610 0.03 . 1 . . 921 . A 38 ASN ND2 . 34088 1 43 . 1 1 39 39 ALA H H 1 9.179 0.012 . 1 . . 730 . A 39 ALA H . 34088 1 44 . 1 1 39 39 ALA CA C 13 51.230 . . 1 . . 257 . A 39 ALA CA . 34088 1 45 . 1 1 39 39 ALA N N 15 120.056 0.045 . 1 . . 259 . A 39 ALA N . 34088 1 46 . 1 1 40 40 ALA H H 1 8.973 0.009 . 1 . . 747 . A 40 ALA H . 34088 1 47 . 1 1 40 40 ALA CA C 13 51.260 . . 1 . . 266 . A 40 ALA CA . 34088 1 48 . 1 1 40 40 ALA N N 15 123.103 0.086 . 1 . . 267 . A 40 ALA N . 34088 1 49 . 1 1 41 41 ASN H H 1 8.070 0.004 . 1 . . 728 . A 41 ASN H . 34088 1 50 . 1 1 41 41 ASN CA C 13 53.637 . . 1 . . 727 . A 41 ASN CA . 34088 1 51 . 1 1 41 41 ASN N N 15 118.185 0.043 . 1 . . 726 . A 41 ASN N . 34088 1 52 . 1 1 42 42 GLY H H 1 8.984 0.013 . 1 . . 935 . A 42 GLY H . 34088 1 53 . 1 1 42 42 GLY CA C 13 45.464 . . 1 . . 385 . A 42 GLY CA . 34088 1 54 . 1 1 42 42 GLY N N 15 117.072 0.031 . 1 . . 386 . A 42 GLY N . 34088 1 55 . 1 1 44 44 TRP H H 1 8.148 0.004 . 1 . . 762 . A 44 TRP H . 34088 1 56 . 1 1 44 44 TRP CA C 13 57.886 . . 1 . . 149 . A 44 TRP CA . 34088 1 57 . 1 1 44 44 TRP N N 15 122.736 0.024 . 1 . . 761 . A 44 TRP N . 34088 1 58 . 1 1 45 45 ARG H H 1 9.189 0.005 . 1 . . 816 . A 45 ARG H . 34088 1 59 . 1 1 45 45 ARG CA C 13 56.763 . . 1 . . 815 . A 45 ARG CA . 34088 1 60 . 1 1 45 45 ARG N N 15 121.523 0.037 . 1 . . 1254 . A 45 ARG N . 34088 1 61 . 1 1 46 46 ILE H H 1 9.784 0.003 . 1 . . 712 . A 46 ILE H . 34088 1 62 . 1 1 46 46 ILE CA C 13 60.949 . . 1 . . 193 . A 46 ILE CA . 34088 1 63 . 1 1 46 46 ILE N N 15 126.571 0.036 . 1 . . 498 . A 46 ILE N . 34088 1 64 . 1 1 47 47 ALA H H 1 9.618 0.01 . 1 . . 714 . A 47 ALA H . 34088 1 65 . 1 1 47 47 ALA CA C 13 51.927 . . 1 . . 278 . A 47 ALA CA . 34088 1 66 . 1 1 47 47 ALA N N 15 128.832 0.036 . 1 . . 279 . A 47 ALA N . 34088 1 67 . 1 1 48 48 LEU H H 1 9.686 0.009 . 1 . . 734 . A 48 LEU H . 34088 1 68 . 1 1 48 48 LEU CA C 13 54.443 . . 1 . . 126 . A 48 LEU CA . 34088 1 69 . 1 1 48 48 LEU N N 15 122.968 0.016 . 1 . . 504 . A 48 LEU N . 34088 1 70 . 1 1 49 49 ALA H H 1 9.167 0.007 . 1 . . 952 . A 49 ALA H . 34088 1 71 . 1 1 49 49 ALA CA C 13 52.498 . . 1 . . 809 . A 49 ALA CA . 34088 1 72 . 1 1 49 49 ALA N N 15 122.243 0.01 . 1 . . 285 . A 49 ALA N . 34088 1 73 . 1 1 50 50 TYR H H 1 9.140 0.003 . 1 . . 953 . A 50 TYR H . 34088 1 74 . 1 1 50 50 TYR CA C 13 60.149 . . 1 . . 320 . A 50 TYR CA . 34088 1 75 . 1 1 50 50 TYR N N 15 118.448 0.012 . 1 . . 321 . A 50 TYR N . 34088 1 76 . 1 1 51 51 TYR H H 1 6.182 0.031 . 1 . . 669 . A 51 TYR H . 34088 1 77 . 1 1 51 51 TYR CA C 13 55.499 . . 1 . . 292 . A 51 TYR CA . 34088 1 78 . 1 1 51 51 TYR N N 15 128.468 0.069 . 1 . . 293 . A 51 TYR N . 34088 1 79 . 1 1 52 52 GLN H H 1 7.422 0.005 . 1 . . 801 . A 52 GLN H . 34088 1 80 . 1 1 52 52 GLN CA C 13 54.665 . . 1 . . 1387 . A 52 GLN CA . 34088 1 81 . 1 1 52 52 GLN N N 15 126.831 0.053 . 1 . . 800 . A 52 GLN N . 34088 1 82 . 1 1 68 68 ASP H H 1 9.026 0.039 . 1 . . 1089 . A 68 ASP H . 34088 1 83 . 1 1 68 68 ASP CA C 13 52.392 . . 1 . . 1175 . A 68 ASP CA . 34088 1 84 . 1 1 68 68 ASP N N 15 118.457 0.044 . 1 . . 1088 . A 68 ASP N . 34088 1 85 . 1 1 69 69 ARG H H 1 8.309 0.002 . 1 . . 1115 . A 69 ARG H . 34088 1 86 . 1 1 69 69 ARG CA C 13 53.970 . . 1 . . 427 . A 69 ARG CA . 34088 1 87 . 1 1 69 69 ARG N N 15 118.544 0.028 . 1 . . 1255 . A 69 ARG N . 34088 1 88 . 1 1 71 71 GLU H H 1 9.012 0.001 . 1 . . 905 . A 71 GLU H . 34088 1 89 . 1 1 71 71 GLU CA C 13 55.469 . . 1 . . 907 . A 71 GLU CA . 34088 1 90 . 1 1 71 71 GLU N N 15 119.760 0.029 . 1 . . 906 . A 71 GLU N . 34088 1 91 . 1 1 72 72 LEU H H 1 8.971 0.003 . 1 . . 983 . A 72 LEU H . 34088 1 92 . 1 1 72 72 LEU CA C 13 54.511 . . 1 . . 982 . A 72 LEU CA . 34088 1 93 . 1 1 72 72 LEU N N 15 125.005 0.029 . 1 . . 981 . A 72 LEU N . 34088 1 94 . 1 1 73 73 GLU H H 1 9.771 0.003 . 1 . . 973 . A 73 GLU H . 34088 1 95 . 1 1 73 73 GLU CA C 13 56.003 . . 1 . . 543 . A 73 GLU CA . 34088 1 96 . 1 1 73 73 GLU N N 15 121.981 0.012 . 1 . . 544 . A 73 GLU N . 34088 1 97 . 1 1 74 74 VAL H H 1 9.382 0.004 . 1 . . 954 . A 74 VAL H . 34088 1 98 . 1 1 74 74 VAL CA C 13 61.002 . . 1 . . 689 . A 74 VAL CA . 34088 1 99 . 1 1 74 74 VAL N N 15 119.871 0.039 . 1 . . 934 . A 74 VAL N . 34088 1 100 . 1 1 75 75 HIS H H 1 9.803 0.005 . 1 . . 721 . A 75 HIS H . 34088 1 101 . 1 1 75 75 HIS CA C 13 54.773 . . 1 . . 172 . A 75 HIS CA . 34088 1 102 . 1 1 75 75 HIS N N 15 124.917 0.052 . 1 . . 352 . A 75 HIS N . 34088 1 103 . 1 1 76 76 TYR H H 1 8.319 0.006 . 1 . . 927 . A 76 TYR H . 34088 1 104 . 1 1 76 76 TYR CA C 13 56.774 . . 1 . . 358 . A 76 TYR CA . 34088 1 105 . 1 1 76 76 TYR N N 15 124.918 0.028 . 1 . . 359 . A 76 TYR N . 34088 1 106 . 1 1 77 77 GLN H H 1 7.881 0.023 . 1 . . 786 . A 77 GLN H . 34088 1 107 . 1 1 77 77 GLN CA C 13 54.124 . . 1 . . 785 . A 77 GLN CA . 34088 1 108 . 1 1 77 77 GLN N N 15 129.124 0.035 . 1 . . 784 . A 77 GLN N . 34088 1 109 . 1 1 78 78 PHE H H 1 8.259 0.013 . 1 . . 1128 . A 78 PHE H . 34088 1 110 . 1 1 78 78 PHE CA C 13 62.461 . . 1 . . 1126 . A 78 PHE CA . 34088 1 111 . 1 1 78 78 PHE N N 15 125.717 0.028 . 1 . . 1127 . A 78 PHE N . 34088 1 112 . 1 1 86 86 PHE H H 1 8.662 0.013 . 1 . . 1112 . A 86 PHE H . 34088 1 113 . 1 1 86 86 PHE CA C 13 58.958 . . 1 . . 346 . A 86 PHE CA . 34088 1 114 . 1 1 86 86 PHE N N 15 121.553 0.025 . 1 . . 347 . A 86 PHE N . 34088 1 115 . 1 1 87 87 GLY H H 1 8.847 0.015 . 1 . . 1114 . A 87 GLY H . 34088 1 116 . 1 1 87 87 GLY CA C 13 45.492 . . 1 . . 388 . A 87 GLY CA . 34088 1 117 . 1 1 87 87 GLY N N 15 118.235 0.052 . 1 . . 1113 . A 87 GLY N . 34088 1 118 . 1 1 88 88 LEU H H 1 7.926 0.01 . 1 . . 717 . A 88 LEU H . 34088 1 119 . 1 1 88 88 LEU CA C 13 54.735 . . 1 . . 87 . A 88 LEU CA . 34088 1 120 . 1 1 88 88 LEU N N 15 116.960 0.056 . 1 . . 522 . A 88 LEU N . 34088 1 121 . 1 1 89 89 THR H H 1 8.562 0.004 . 1 . . 733 . A 89 THR H . 34088 1 122 . 1 1 89 89 THR CA C 13 62.344 . . 1 . . 20 . A 89 THR CA . 34088 1 123 . 1 1 89 89 THR N N 15 122.116 0.045 . 1 . . 465 . A 89 THR N . 34088 1 124 . 1 1 90 90 GLY H H 1 9.596 0.004 . 1 . . 735 . A 90 GLY H . 34088 1 125 . 1 1 90 90 GLY CA C 13 44.761 . . 1 . . 529 . A 90 GLY CA . 34088 1 126 . 1 1 90 90 GLY N N 15 113.532 0.023 . 1 . . 530 . A 90 GLY N . 34088 1 127 . 1 1 91 91 GLY H H 1 9.429 0.013 . 1 . . 668 . A 91 GLY H . 34088 1 128 . 1 1 91 91 GLY CA C 13 46.542 . . 1 . . 368 . A 91 GLY CA . 34088 1 129 . 1 1 91 91 GLY N N 15 109.088 0.022 . 1 . . 369 . A 91 GLY N . 34088 1 130 . 1 1 92 92 PHE H H 1 9.258 0.006 . 1 . . 720 . A 92 PHE H . 34088 1 131 . 1 1 92 92 PHE CA C 13 57.429 . . 1 . . 575 . A 92 PHE CA . 34088 1 132 . 1 1 92 92 PHE N N 15 120.542 0.028 . 1 . . 576 . A 92 PHE N . 34088 1 133 . 1 1 93 93 ARG H H 1 7.661 0.004 . 1 . . 902 . A 93 ARG H . 34088 1 134 . 1 1 93 93 ARG CA C 13 54.349 . . 1 . . 435 . A 93 ARG CA . 34088 1 135 . 1 1 93 93 ARG N N 15 123.905 0.036 . 1 . . 903 . A 93 ARG N . 34088 1 136 . 1 1 94 94 ASN H H 1 7.660 0.006 . 1 . . 828 . A 94 ASN H . 34088 1 137 . 1 1 94 94 ASN CA C 13 53.580 . . 1 . . 827 . A 94 ASN CA . 34088 1 138 . 1 1 94 94 ASN N N 15 117.001 0.021 . 1 . . 826 . A 94 ASN N . 34088 1 139 . 1 1 95 95 TYR H H 1 9.569 0.018 . 1 . . 858 . A 95 TYR H . 34088 1 140 . 1 1 95 95 TYR CA C 13 56.868 . . 1 . . 857 . A 95 TYR CA . 34088 1 141 . 1 1 95 95 TYR N N 15 122.908 0.016 . 1 . . 310 . A 95 TYR N . 34088 1 142 . 1 1 96 96 GLY H H 1 9.312 0.009 . 1 . . 1117 . A 96 GLY H . 34088 1 143 . 1 1 96 96 GLY CA C 13 46.131 . . 1 . . 582 . A 96 GLY CA . 34088 1 144 . 1 1 96 96 GLY N N 15 112.831 0.036 . 1 . . 1116 . A 96 GLY N . 34088 1 145 . 1 1 97 97 TYR H H 1 8.565 0.007 . 1 . . 763 . A 97 TYR H . 34088 1 146 . 1 1 97 97 TYR CA C 13 59.793 . . 1 . . 327 . A 97 TYR CA . 34088 1 147 . 1 1 97 97 TYR N N 15 122.803 0.044 . 1 . . 1121 . A 97 TYR N . 34088 1 148 . 1 1 108 108 ALA H H 1 8.139 0.018 . 1 . . 731 . A 108 ALA H . 34088 1 149 . 1 1 108 108 ALA CA C 13 52.589 . . 1 . . 282 . A 108 ALA CA . 34088 1 150 . 1 1 108 108 ALA N N 15 120.344 0.254 . 1 . . 283 . A 108 ALA N . 34088 1 151 . 1 1 109 109 ASN H H 1 10.080 0.019 . 1 . . 842 . A 109 ASN H . 34088 1 152 . 1 1 109 109 ASN CA C 13 54.694 . . 1 . . 841 . A 109 ASN CA . 34088 1 153 . 1 1 109 109 ASN N N 15 121.281 0.034 . 1 . . 840 . A 109 ASN N . 34088 1 154 . 1 1 110 110 MET H H 1 8.611 0.004 . 1 . . 803 . A 110 MET H . 34088 1 155 . 1 1 110 110 MET CA C 13 53.688 . . 1 . . 802 . A 110 MET CA . 34088 1 156 . 1 1 110 110 MET N N 15 126.201 0.053 . 1 . . 547 . A 110 MET N . 34088 1 157 . 1 1 111 111 GLN H H 1 9.727 0.019 . 1 . . 797 . A 111 GLN H . 34088 1 158 . 1 1 111 111 GLN CA C 13 56.868 . . 1 . . 796 . A 111 GLN CA . 34088 1 159 . 1 1 111 111 GLN N N 15 124.594 0.023 . 1 . . 795 . A 111 GLN N . 34088 1 160 . 1 1 112 112 ARG H H 1 8.528 0.024 . 1 . . 1087 . A 112 ARG H . 34088 1 161 . 1 1 112 112 ARG CA C 13 54.691 . . 1 . . 1134 . A 112 ARG CA . 34088 1 162 . 1 1 112 112 ARG N N 15 118.221 0.072 . 1 . . 1086 . A 112 ARG N . 34088 1 163 . 1 1 113 113 TRP H H 1 9.700 0.007 . 1 . . 758 . A 113 TRP H . 34088 1 164 . 1 1 113 113 TRP CA C 13 56.284 . . 1 . . 143 . A 113 TRP CA . 34088 1 165 . 1 1 113 113 TRP N N 15 132.768 0.028 . 1 . . 759 . A 113 TRP N . 34088 1 166 . 1 1 114 114 LYS H H 1 9.163 0.009 . 1 . . 1055 . A 114 LYS H . 34088 1 167 . 1 1 114 114 LYS CA C 13 55.445 . . 1 . . 1142 . A 114 LYS CA . 34088 1 168 . 1 1 114 114 LYS N N 15 124.354 0.025 . 1 . . 1053 . A 114 LYS N . 34088 1 169 . 1 1 115 115 ILE H H 1 8.674 0.011 . 1 . . 1052 . A 115 ILE H . 34088 1 170 . 1 1 115 115 ILE CA C 13 60.135 . . 1 . . 1051 . A 115 ILE CA . 34088 1 171 . 1 1 115 115 ILE N N 15 123.468 0.058 . 1 . . 632 . A 115 ILE N . 34088 1 172 . 1 1 116 116 ALA H H 1 9.067 0.022 . 1 . . 729 . A 116 ALA H . 34088 1 173 . 1 1 116 116 ALA CA C 13 50.581 . . 1 . . 255 . A 116 ALA CA . 34088 1 174 . 1 1 116 116 ALA N N 15 125.502 0.028 . 1 . . 264 . A 116 ALA N . 34088 1 175 . 1 1 118 118 ASP H H 1 8.692 0.028 . 1 . . 774 . A 118 ASP H . 34088 1 176 . 1 1 118 118 ASP CA C 13 54.145 . . 1 . . 663 . A 118 ASP CA . 34088 1 177 . 1 1 118 118 ASP N N 15 116.430 0.061 . 1 . . 699 . A 118 ASP N . 34088 1 178 . 1 1 119 119 TRP H H 1 8.257 0.003 . 1 . . 928 . A 119 TRP H . 34088 1 179 . 1 1 119 119 TRP CA C 13 57.705 . . 1 . . 151 . A 119 TRP CA . 34088 1 180 . 1 1 119 119 TRP N N 15 115.196 0.038 . 1 . . 929 . A 119 TRP N . 34088 1 181 . 1 1 120 120 ASP H H 1 8.363 0.046 . 1 . . 1038 . A 120 ASP H . 34088 1 182 . 1 1 120 120 ASP CA C 13 55.704 . . 1 . . 1203 . A 120 ASP CA . 34088 1 183 . 1 1 120 120 ASP N N 15 119.625 0.293 . 1 . . 1036 . A 120 ASP N . 34088 1 184 . 1 1 121 121 VAL H H 1 9.780 0.0 . 1 . . 997 . A 121 VAL H . 34088 1 185 . 1 1 121 121 VAL CA C 13 60.949 . . 1 . . 1206 . A 121 VAL CA . 34088 1 186 . 1 1 121 121 VAL N N 15 126.548 0.016 . 1 . . 996 . A 121 VAL N . 34088 1 187 . 1 1 122 122 LYS H H 1 8.670 0.009 . 1 . . 783 . A 122 LYS H . 34088 1 188 . 1 1 122 122 LYS CA C 13 58.733 . . 1 . . 782 . A 122 LYS CA . 34088 1 189 . 1 1 122 122 LYS N N 15 128.194 0.065 . 1 . . 781 . A 122 LYS N . 34088 1 190 . 1 1 124 124 THR H H 1 8.734 0.015 . 1 . . 710 . A 124 THR H . 34088 1 191 . 1 1 124 124 THR CA C 13 60.090 . . 1 . . 40 . A 124 THR CA . 34088 1 192 . 1 1 124 124 THR N N 15 109.274 0.028 . 1 . . 460 . A 124 THR N . 34088 1 193 . 1 1 127 127 LEU H H 1 7.686 0.014 . 1 . . 810 . A 127 LEU H . 34088 1 194 . 1 1 127 127 LEU CA C 13 54.563 . . 1 . . 124 . A 127 LEU CA . 34088 1 195 . 1 1 127 127 LEU N N 15 122.647 0.056 . 1 . . 706 . A 127 LEU N . 34088 1 196 . 1 1 128 128 ARG H H 1 9.229 0.005 . 1 . . 1147 . A 128 ARG H . 34088 1 197 . 1 1 128 128 ARG CA C 13 54.915 . . 1 . . 932 . A 128 ARG CA . 34088 1 198 . 1 1 128 128 ARG N N 15 123.923 0.024 . 1 . . 1146 . A 128 ARG N . 34088 1 199 . 1 1 129 129 PHE H H 1 9.314 0.003 . 1 . . 955 . A 129 PHE H . 34088 1 200 . 1 1 129 129 PHE CA C 13 54.831 . . 1 . . 930 . A 129 PHE CA . 34088 1 201 . 1 1 129 129 PHE N N 15 121.755 0.012 . 1 . . 289 . A 129 PHE N . 34088 1 202 . 1 1 130 130 ASN H H 1 8.996 0.016 . 1 . . 956 . A 130 ASN H . 34088 1 203 . 1 1 130 130 ASN CA C 13 51.260 . . 1 . . 878 . A 130 ASN CA . 34088 1 204 . 1 1 130 130 ASN N N 15 123.179 0.06 . 1 . . 875 . A 130 ASN N . 34088 1 205 . 1 1 131 131 GLY H H 1 7.082 0.004 . 1 . . 836 . A 131 GLY H . 34088 1 206 . 1 1 131 131 GLY CA C 13 45.695 . . 1 . . 835 . A 131 GLY CA . 34088 1 207 . 1 1 131 131 GLY N N 15 104.193 0.026 . 1 . . 834 . A 131 GLY N . 34088 1 208 . 1 1 132 132 TRP H H 1 6.833 0.018 . 1 . . 746 . A 132 TRP H . 34088 1 209 . 1 1 132 132 TRP HE1 H 1 10.014 0.004 . 1 . . 1185 . A 132 TRP HE1 . 34088 1 210 . 1 1 132 132 TRP CA C 13 55.197 . . 1 . . 137 . A 132 TRP CA . 34088 1 211 . 1 1 132 132 TRP N N 15 112.990 0.134 . 1 . . 745 . A 132 TRP N . 34088 1 212 . 1 1 132 132 TRP NE1 N 15 129.707 0.042 . 1 . . 1186 . A 132 TRP NE1 . 34088 1 213 . 1 1 133 133 LEU H H 1 8.739 0.005 . 1 . . 916 . A 133 LEU H . 34088 1 214 . 1 1 133 133 LEU CA C 13 56.032 . . 1 . . 917 . A 133 LEU CA . 34088 1 215 . 1 1 133 133 LEU N N 15 124.205 0.071 . 1 . . 536 . A 133 LEU N . 34088 1 216 . 1 1 134 134 SER H H 1 10.315 0.015 . 1 . . 670 . A 134 SER H . 34088 1 217 . 1 1 134 134 SER CA C 13 57.165 . . 1 . . 414 . A 134 SER CA . 34088 1 218 . 1 1 134 134 SER N N 15 119.427 0.025 . 1 . . 415 . A 134 SER N . 34088 1 219 . 1 1 135 135 MET H H 1 8.755 0.002 . 1 . . 960 . A 135 MET H . 34088 1 220 . 1 1 135 135 MET CA C 13 54.533 . . 1 . . 1118 . A 135 MET CA . 34088 1 221 . 1 1 135 135 MET N N 15 123.136 0.028 . 1 . . 961 . A 135 MET N . 34088 1 222 . 1 1 136 136 TYR H H 1 9.275 0.0 . 1 . . 1022 . A 136 TYR H . 34088 1 223 . 1 1 136 136 TYR CA C 13 54.738 . . 1 . . 1151 . A 136 TYR CA . 34088 1 224 . 1 1 136 136 TYR N N 15 119.177 0.002 . 1 . . 1020 . A 136 TYR N . 34088 1 225 . 1 1 137 137 LYS H H 1 8.934 0.007 . 1 . . 1125 . A 137 LYS H . 34088 1 226 . 1 1 137 137 LYS CA C 13 53.197 . . 1 . . 223 . A 137 LYS CA . 34088 1 227 . 1 1 137 137 LYS N N 15 119.597 0.045 . 1 . . 1124 . A 137 LYS N . 34088 1 228 . 1 1 138 138 PHE H H 1 9.078 0.0 . 1 . . 1154 . A 138 PHE H . 34088 1 229 . 1 1 138 138 PHE CA C 13 57.262 . . 1 . . 1152 . A 138 PHE CA . 34088 1 230 . 1 1 138 138 PHE N N 15 124.950 0.0 . 1 . . 1153 . A 138 PHE N . 34088 1 231 . 1 1 139 139 ALA H H 1 9.245 0.01 . 1 . . 1120 . A 139 ALA H . 34088 1 232 . 1 1 139 139 ALA CA C 13 52.471 . . 1 . . 1137 . A 139 ALA CA . 34088 1 233 . 1 1 139 139 ALA N N 15 123.310 0.056 . 1 . . 1119 . A 139 ALA N . 34088 1 234 . 1 1 140 140 ASN H H 1 8.717 0.008 . 1 . . 716 . A 140 ASN H . 34088 1 235 . 1 1 140 140 ASN CA C 13 57.666 . . 1 . . 643 . A 140 ASN CA . 34088 1 236 . 1 1 140 140 ASN N N 15 111.363 0.074 . 1 . . 644 . A 140 ASN N . 34088 1 237 . 1 1 141 141 ASP H H 1 8.424 0.003 . 1 . . 889 . A 141 ASP H . 34088 1 238 . 1 1 141 141 ASP CA C 13 56.301 . . 1 . . 888 . A 141 ASP CA . 34088 1 239 . 1 1 141 141 ASP N N 15 112.083 0.041 . 1 . . 887 . A 141 ASP N . 34088 1 240 . 1 1 142 142 LEU H H 1 8.371 0.017 . 1 . . 757 . A 142 LEU H . 34088 1 241 . 1 1 142 142 LEU CA C 13 58.170 . . 1 . . 97 . A 142 LEU CA . 34088 1 242 . 1 1 142 142 LEU N N 15 116.606 0.055 . 1 . . 478 . A 142 LEU N . 34088 1 243 . 1 1 143 143 ASN H H 1 9.013 0.02 . 1 . . 722 . A 143 ASN H . 34088 1 244 . 1 1 143 143 ASN CA C 13 55.904 . . 1 . . 473 . A 143 ASN CA . 34088 1 245 . 1 1 143 143 ASN N N 15 115.994 0.056 . 1 . . 474 . A 143 ASN N . 34088 1 246 . 1 1 144 144 THR H H 1 7.606 0.011 . 1 . . 736 . A 144 THR H . 34088 1 247 . 1 1 144 144 THR CA C 13 65.809 . . 1 . . 1 . A 144 THR CA . 34088 1 248 . 1 1 144 144 THR N N 15 116.179 0.031 . 1 . . 463 . A 144 THR N . 34088 1 249 . 1 1 145 145 THR H H 1 8.678 0.011 . 1 . . 748 . A 145 THR H . 34088 1 250 . 1 1 145 145 THR CA C 13 63.023 . . 1 . . 13 . A 145 THR CA . 34088 1 251 . 1 1 145 145 THR N N 15 109.935 0.047 . 1 . . 464 . A 145 THR N . 34088 1 252 . 1 1 146 146 GLY H H 1 8.297 0.007 . 1 . . 744 . A 146 GLY H . 34088 1 253 . 1 1 146 146 GLY CA C 13 46.306 . . 1 . . 376 . A 146 GLY CA . 34088 1 254 . 1 1 146 146 GLY N N 15 109.052 0.037 . 1 . . 377 . A 146 GLY N . 34088 1 255 . 1 1 147 147 TYR H H 1 7.088 0.01 . 1 . . 719 . A 147 TYR H . 34088 1 256 . 1 1 147 147 TYR CA C 13 58.597 . . 1 . . 584 . A 147 TYR CA . 34088 1 257 . 1 1 147 147 TYR N N 15 120.376 0.113 . 1 . . 585 . A 147 TYR N . 34088 1 258 . 1 1 148 148 ALA H H 1 8.320 . . 1 . . 919 . A 148 ALA H . 34088 1 259 . 1 1 148 148 ALA CA C 13 51.624 . . 1 . . 247 . A 148 ALA CA . 34088 1 260 . 1 1 148 148 ALA N N 15 123.055 . . 1 . . 553 . A 148 ALA N . 34088 1 261 . 1 1 149 149 ASP H H 1 8.288 0.02 . 1 . . 749 . A 149 ASP H . 34088 1 262 . 1 1 149 149 ASP CA C 13 57.014 . . 1 . . 555 . A 149 ASP CA . 34088 1 263 . 1 1 149 149 ASP N N 15 115.477 0.028 . 1 . . 556 . A 149 ASP N . 34088 1 264 . 1 1 150 150 THR H H 1 8.438 0.001 . 1 . . 711 . A 150 THR H . 34088 1 265 . 1 1 150 150 THR CA C 13 62.434 . . 1 . . 22 . A 150 THR CA . 34088 1 266 . 1 1 150 150 THR N N 15 118.276 0.003 . 1 . . 461 . A 150 THR N . 34088 1 267 . 1 1 151 151 ARG H H 1 8.965 0.001 . 1 . . 813 . A 151 ARG H . 34088 1 268 . 1 1 151 151 ARG CA C 13 55.348 . . 1 . . 812 . A 151 ARG CA . 34088 1 269 . 1 1 151 151 ARG N N 15 125.016 0.02 . 1 . . 811 . A 151 ARG N . 34088 1 270 . 1 1 153 153 GLU H H 1 9.101 0.02 . 1 . . 963 . A 153 GLU H . 34088 1 271 . 1 1 153 153 GLU CA C 13 54.123 . . 1 . . 666 . A 153 GLU CA . 34088 1 272 . 1 1 153 153 GLU N N 15 127.861 0.069 . 1 . . 962 . A 153 GLU N . 34088 1 273 . 1 1 154 154 THR H H 1 9.049 0.016 . 1 . . 737 . A 154 THR H . 34088 1 274 . 1 1 154 154 THR CA C 13 60.103 . . 1 . . 28 . A 154 THR CA . 34088 1 275 . 1 1 154 154 THR N N 15 122.140 0.045 . 1 . . 469 . A 154 THR N . 34088 1 276 . 1 1 155 155 GLU H H 1 5.359 0.029 . 1 . . 738 . A 155 GLU H . 34088 1 277 . 1 1 155 155 GLU CA C 13 56.291 . . 1 . . 619 . A 155 GLU CA . 34088 1 278 . 1 1 155 155 GLU N N 15 123.765 0.037 . 1 . . 620 . A 155 GLU N . 34088 1 279 . 1 1 156 156 THR H H 1 9.004 0.019 . 1 . . 976 . A 156 THR H . 34088 1 280 . 1 1 156 156 THR CA C 13 60.103 . . 1 . . 33 . A 156 THR CA . 34088 1 281 . 1 1 156 156 THR N N 15 122.456 0.146 . 1 . . 468 . A 156 THR N . 34088 1 282 . 1 1 157 157 GLY H H 1 8.768 0.017 . 1 . . 751 . A 157 GLY H . 34088 1 283 . 1 1 157 157 GLY CA C 13 48.075 . . 1 . . 362 . A 157 GLY CA . 34088 1 284 . 1 1 157 157 GLY N N 15 113.935 0.03 . 1 . . 363 . A 157 GLY N . 34088 1 285 . 1 1 158 158 LEU H H 1 8.563 0.014 . 1 . . 732 . A 158 LEU H . 34088 1 286 . 1 1 158 158 LEU CA C 13 53.086 . . 1 . . 125 . A 158 LEU CA . 34088 1 287 . 1 1 158 158 LEU N N 15 118.394 0.043 . 1 . . 490 . A 158 LEU N . 34088 1 288 . 1 1 159 159 GLN H H 1 9.105 0.004 . 1 . . 822 . A 159 GLN H . 34088 1 289 . 1 1 159 159 GLN CA C 13 54.032 . . 1 . . 652 . A 159 GLN CA . 34088 1 290 . 1 1 159 159 GLN N N 15 120.358 0.034 . 1 . . 821 . A 159 GLN N . 34088 1 291 . 1 1 160 160 TYR H H 1 10.066 0.019 . 1 . . 1169 . A 160 TYR H . 34088 1 292 . 1 1 160 160 TYR CA C 13 56.840 . . 1 . . 339 . A 160 TYR CA . 34088 1 293 . 1 1 160 160 TYR N N 15 130.878 0.039 . 1 . . 340 . A 160 TYR N . 34088 1 294 . 1 1 161 161 THR H H 1 8.375 0.0 . 1 . . 900 . A 161 THR H . 34088 1 295 . 1 1 161 161 THR CA C 13 63.308 . . 1 . . 11 . A 161 THR CA . 34088 1 296 . 1 1 161 161 THR N N 15 125.219 . . 1 . . 462 . A 161 THR N . 34088 1 297 . 1 1 162 162 PHE H H 1 8.616 0.016 . 1 . . 924 . A 162 PHE H . 34088 1 298 . 1 1 162 162 PHE CA C 13 61.538 . . 1 . . 335 . A 162 PHE CA . 34088 1 299 . 1 1 162 162 PHE N N 15 126.419 0.064 . 1 . . 336 . A 162 PHE N . 34088 1 300 . 1 1 163 163 ASN H H 1 8.228 0.011 . 1 . . 739 . A 163 ASN H . 34088 1 301 . 1 1 163 163 ASN CA C 13 52.991 . . 1 . . 614 . A 163 ASN CA . 34088 1 302 . 1 1 163 163 ASN N N 15 111.300 0.047 . 1 . . 615 . A 163 ASN N . 34088 1 303 . 1 1 164 164 GLU H H 1 8.991 0.009 . 1 . . 750 . A 164 GLU H . 34088 1 304 . 1 1 164 164 GLU CA C 13 59.418 . . 1 . . 567 . A 164 GLU CA . 34088 1 305 . 1 1 164 164 GLU N N 15 114.752 0.076 . 1 . . 568 . A 164 GLU N . 34088 1 306 . 1 1 165 165 THR H H 1 8.799 . . 1 . . 1213 . A 165 THR H . 34088 1 307 . 1 1 165 165 THR N N 15 115.930 . . 1 . . 1212 . A 165 THR N . 34088 1 308 . 1 1 166 166 VAL H H 1 8.018 0.009 . 1 . . 920 . A 166 VAL H . 34088 1 309 . 1 1 166 166 VAL N N 15 119.371 0.051 . 1 . . 561 . A 166 VAL N . 34088 1 310 . 1 1 167 167 ALA H H 1 8.190 0.005 . 1 . . 672 . A 167 ALA H . 34088 1 311 . 1 1 167 167 ALA CA C 13 51.098 . . 1 . . 253 . A 167 ALA CA . 34088 1 312 . 1 1 167 167 ALA N N 15 128.488 0.069 . 1 . . 263 . A 167 ALA N . 34088 1 313 . 1 1 168 168 LEU H H 1 9.194 0.034 . 1 . . 742 . A 168 LEU H . 34088 1 314 . 1 1 168 168 LEU CA C 13 54.211 . . 1 . . 122 . A 168 LEU CA . 34088 1 315 . 1 1 168 168 LEU N N 15 116.828 0.026 . 1 . . 587 . A 168 LEU N . 34088 1 316 . 1 1 169 169 ARG H H 1 9.489 0.008 . 1 . . 773 . A 169 ARG H . 34088 1 317 . 1 1 169 169 ARG CA C 13 54.993 . . 1 . . 454 . A 169 ARG CA . 34088 1 318 . 1 1 169 169 ARG N N 15 124.579 0.032 . 1 . . 589 . A 169 ARG N . 34088 1 319 . 1 1 170 170 VAL H H 1 8.959 0.009 . 1 . . 713 . A 170 VAL H . 34088 1 320 . 1 1 170 170 VAL CA C 13 63.340 . . 1 . . 558 . A 170 VAL CA . 34088 1 321 . 1 1 170 170 VAL N N 15 122.324 0.02 . 1 . . 559 . A 170 VAL N . 34088 1 322 . 1 1 171 171 ASN H H 1 9.699 0.012 . 1 . . 942 . A 171 ASN H . 34088 1 323 . 1 1 171 171 ASN CA C 13 51.459 . . 1 . . 945 . A 171 ASN CA . 34088 1 324 . 1 1 171 171 ASN N N 15 121.854 0.012 . 1 . . 944 . A 171 ASN N . 34088 1 325 . 1 1 172 172 TYR H H 1 9.718 0.007 . 1 . . 948 . A 172 TYR H . 34088 1 326 . 1 1 172 172 TYR CA C 13 57.535 . . 1 . . 861 . A 172 TYR CA . 34088 1 327 . 1 1 172 172 TYR N N 15 122.050 0.01 . 1 . . 1160 . A 172 TYR N . 34088 1 328 . 1 1 173 173 TYR H H 1 8.439 0.002 . 1 . . 938 . A 173 TYR H . 34088 1 329 . 1 1 173 173 TYR CA C 13 56.249 . . 1 . . 937 . A 173 TYR CA . 34088 1 330 . 1 1 173 173 TYR N N 15 127.837 0.034 . 1 . . 936 . A 173 TYR N . 34088 1 331 . 1 1 174 174 LEU H H 1 7.520 0.009 . 1 . . 756 . A 174 LEU H . 34088 1 332 . 1 1 174 174 LEU CA C 13 52.927 . . 1 . . 109 . A 174 LEU CA . 34088 1 333 . 1 1 174 174 LEU N N 15 126.407 0.041 . 1 . . 491 . A 174 LEU N . 34088 1 334 . 1 1 175 175 GLU H H 1 8.782 0.0 . 1 . . 965 . A 175 GLU H . 34088 1 335 . 1 1 175 175 GLU CA C 13 55.274 . . 1 . . 966 . A 175 GLU CA . 34088 1 336 . 1 1 175 175 GLU N N 15 124.396 0.004 . 1 . . 967 . A 175 GLU N . 34088 1 337 . 1 1 194 194 ILE H H 1 8.765 0.0 . 1 . . 1216 . A 194 ILE H . 34088 1 338 . 1 1 194 194 ILE CA C 13 59.375 . . 1 . . 1215 . A 194 ILE CA . 34088 1 339 . 1 1 194 194 ILE N N 15 117.525 . . 1 . . 1214 . A 194 ILE N . 34088 1 340 . 1 1 195 195 ARG H H 1 9.530 0.013 . 1 . . 846 . A 195 ARG H . 34088 1 341 . 1 1 195 195 ARG CA C 13 55.249 . . 1 . . 451 . A 195 ARG CA . 34088 1 342 . 1 1 195 195 ARG N N 15 126.295 0.055 . 1 . . 845 . A 195 ARG N . 34088 1 343 . 1 1 196 196 ALA H H 1 8.646 0.038 . 1 . . 715 . A 196 ALA H . 34088 1 344 . 1 1 196 196 ALA CA C 13 50.043 . . 1 . . 245 . A 196 ALA CA . 34088 1 345 . 1 1 196 196 ALA N N 15 124.821 0.165 . 1 . . 258 . A 196 ALA N . 34088 1 346 . 1 1 197 197 TYR H H 1 9.709 0.008 . 1 . . 671 . A 197 TYR H . 34088 1 347 . 1 1 197 197 TYR CA C 13 56.256 . . 1 . . 296 . A 197 TYR CA . 34088 1 348 . 1 1 197 197 TYR N N 15 117.645 0.034 . 1 . . 297 . A 197 TYR N . 34088 1 349 . 1 1 198 198 LEU H H 1 8.319 0.004 . 1 . . 723 . A 198 LEU H . 34088 1 350 . 1 1 198 198 LEU CA C 13 51.904 . . 1 . . 102 . A 198 LEU CA . 34088 1 351 . 1 1 198 198 LEU N N 15 123.553 0.025 . 1 . . 494 . A 198 LEU N . 34088 1 352 . 1 1 200 200 LEU H H 1 9.590 0.017 . 1 . . 790 . A 200 LEU H . 34088 1 353 . 1 1 200 200 LEU CA C 13 53.432 . . 1 . . 791 . A 200 LEU CA . 34088 1 354 . 1 1 200 200 LEU N N 15 126.847 0.087 . 1 . . 788 . A 200 LEU N . 34088 1 355 . 1 1 201 201 THR H H 1 9.760 0.027 . 1 . . 769 . A 201 THR H . 34088 1 356 . 1 1 201 201 THR CA C 13 61.914 . . 1 . . 16 . A 201 THR CA . 34088 1 357 . 1 1 201 201 THR N N 15 122.436 0.032 . 1 . . 135 . A 201 THR N . 34088 1 358 . 1 1 202 202 LEU H H 1 8.491 0.018 . 1 . . 760 . A 202 LEU H . 34088 1 359 . 1 1 202 202 LEU CA C 13 52.456 . . 1 . . 99 . A 202 LEU CA . 34088 1 360 . 1 1 202 202 LEU N N 15 128.157 0.096 . 1 . . 489 . A 202 LEU N . 34088 1 361 . 1 1 203 203 GLY H H 1 8.707 0.013 . 1 . . 740 . A 203 GLY H . 34088 1 362 . 1 1 203 203 GLY CA C 13 47.689 . . 1 . . 365 . A 203 GLY CA . 34088 1 363 . 1 1 203 203 GLY N N 15 111.894 0.072 . 1 . . 366 . A 203 GLY N . 34088 1 364 . 1 1 204 204 ASN H H 1 9.586 0.012 . 1 . . 1173 . A 204 ASN H . 34088 1 365 . 1 1 204 204 ASN CA C 13 54.909 . . 1 . . 703 . A 204 ASN CA . 34088 1 366 . 1 1 204 204 ASN N N 15 127.024 0.025 . 1 . . 1174 . A 204 ASN N . 34088 1 367 . 1 1 205 205 HIS H H 1 8.502 0.011 . 1 . . 957 . A 205 HIS H . 34088 1 368 . 1 1 205 205 HIS CA C 13 55.967 . . 1 . . 177 . A 205 HIS CA . 34088 1 369 . 1 1 205 205 HIS N N 15 121.198 0.039 . 1 . . 353 . A 205 HIS N . 34088 1 370 . 1 1 206 206 SER H H 1 9.487 0.006 . 1 . . 823 . A 206 SER H . 34088 1 371 . 1 1 206 206 SER CA C 13 58.135 . . 1 . . 412 . A 206 SER CA . 34088 1 372 . 1 1 206 206 SER N N 15 120.521 0.116 . 1 . . 413 . A 206 SER N . 34088 1 373 . 1 1 207 207 VAL H H 1 8.768 0.06 . 1 . . 958 . A 207 VAL H . 34088 1 374 . 1 1 207 207 VAL CA C 13 61.304 . . 1 . . 743 . A 207 VAL CA . 34088 1 375 . 1 1 207 207 VAL N N 15 124.086 0.027 . 1 . . 912 . A 207 VAL N . 34088 1 376 . 1 1 208 208 THR H H 1 10.121 0.018 . 1 . . 709 . A 208 THR H . 34088 1 377 . 1 1 208 208 THR CA C 13 59.415 . . 1 . . 35 . A 208 THR CA . 34088 1 378 . 1 1 208 208 THR N N 15 121.951 0.039 . 1 . . 467 . A 208 THR N . 34088 1 379 . 1 1 210 210 TYR H H 1 8.979 0.004 . 1 . . 901 . A 210 TYR H . 34088 1 380 . 1 1 210 210 TYR CA C 13 57.329 . . 1 . . 595 . A 210 TYR CA . 34088 1 381 . 1 1 210 210 TYR N N 15 118.422 0.017 . 1 . . 596 . A 210 TYR N . 34088 1 382 . 1 1 211 211 THR H H 1 9.052 0.04 . 1 . . 753 . A 211 THR H . 34088 1 383 . 1 1 211 211 THR CA C 13 59.328 . . 1 . . 39 . A 211 THR CA . 34088 1 384 . 1 1 211 211 THR N N 15 111.418 0.047 . 1 . . 752 . A 211 THR N . 34088 1 385 . 1 1 238 238 GLY H H 1 8.298 0.01 . 1 . . 885 . A 238 GLY H . 34088 1 386 . 1 1 238 238 GLY CA C 13 45.954 . . 1 . . 884 . A 238 GLY CA . 34088 1 387 . 1 1 238 238 GLY N N 15 110.498 0.061 . 1 . . 883 . A 238 GLY N . 34088 1 388 . 1 1 239 239 LEU H H 1 9.187 0.044 . 1 . . 776 . A 239 LEU H . 34088 1 389 . 1 1 239 239 LEU CA C 13 55.190 . . 1 . . 127 . A 239 LEU CA . 34088 1 390 . 1 1 239 239 LEU N N 15 117.861 0.13 . 1 . . 535 . A 239 LEU N . 34088 1 391 . 1 1 240 240 PHE H H 1 8.251 0.0 . 1 . . 985 . A 240 PHE H . 34088 1 392 . 1 1 240 240 PHE CA C 13 57.118 . . 1 . . 1156 . A 240 PHE CA . 34088 1 393 . 1 1 240 240 PHE N N 15 124.804 0.155 . 1 . . 984 . A 240 PHE N . 34088 1 394 . 1 1 241 241 TYR H H 1 9.377 0.05 . 1 . . 787 . A 241 TYR H . 34088 1 395 . 1 1 241 241 TYR CA C 13 56.905 . . 1 . . 910 . A 241 TYR CA . 34088 1 396 . 1 1 241 241 TYR N N 15 130.105 0.132 . 1 . . 342 . A 241 TYR N . 34088 1 397 . 1 1 242 242 GLY H H 1 8.714 0.005 . 1 . . 830 . A 242 GLY H . 34088 1 398 . 1 1 242 242 GLY CA C 13 44.433 . . 1 . . 389 . A 242 GLY CA . 34088 1 399 . 1 1 242 242 GLY N N 15 113.574 0.062 . 1 . . 390 . A 242 GLY N . 34088 1 400 . 1 1 243 243 TYR H H 1 8.192 0.005 . 1 . . 718 . A 243 TYR H . 34088 1 401 . 1 1 243 243 TYR CA C 13 58.479 . . 1 . . 600 . A 243 TYR CA . 34088 1 402 . 1 1 243 243 TYR N N 15 118.580 0.044 . 1 . . 599 . A 243 TYR N . 34088 1 403 . 1 1 244 244 ASP H H 1 6.553 0.009 . 1 . . 1057 . A 244 ASP H . 34088 1 404 . 1 1 244 244 ASP CA C 13 52.852 . . 1 . . 814 . A 244 ASP CA . 34088 1 405 . 1 1 244 244 ASP N N 15 125.877 0.027 . 1 . . 1056 . A 244 ASP N . 34088 1 406 . 1 1 245 245 PHE H H 1 8.731 0.007 . 1 . . 1106 . A 245 PHE H . 34088 1 407 . 1 1 245 245 PHE CA C 13 60.661 . . 1 . . 324 . A 245 PHE CA . 34088 1 408 . 1 1 245 245 PHE N N 15 121.042 0.066 . 1 . . 323 . A 245 PHE N . 34088 1 409 . 1 1 250 250 SER H H 1 9.816 0.018 . 1 . . 881 . A 250 SER H . 34088 1 410 . 1 1 250 250 SER CA C 13 58.236 . . 1 . . 523 . A 250 SER CA . 34088 1 411 . 1 1 250 250 SER N N 15 119.431 0.021 . 1 . . 880 . A 250 SER N . 34088 1 412 . 1 1 251 251 VAL H H 1 8.975 0.005 . 1 . . 978 . A 251 VAL H . 34088 1 413 . 1 1 251 251 VAL CA C 13 59.418 . . 1 . . 526 . A 251 VAL CA . 34088 1 414 . 1 1 251 251 VAL N N 15 114.272 0.15 . 1 . . 527 . A 251 VAL N . 34088 1 415 . 1 1 252 252 SER H H 1 9.456 0.015 . 1 . . 741 . A 252 SER H . 34088 1 416 . 1 1 252 252 SER CA C 13 57.535 . . 1 . . 409 . A 252 SER CA . 34088 1 417 . 1 1 252 252 SER N N 15 119.170 0.042 . 1 . . 410 . A 252 SER N . 34088 1 418 . 1 1 253 253 LEU H H 1 9.688 0.003 . 1 . . 925 . A 253 LEU H . 34088 1 419 . 1 1 253 253 LEU CA C 13 54.905 . . 1 . . 123 . A 253 LEU CA . 34088 1 420 . 1 1 253 253 LEU N N 15 121.479 0.012 . 1 . . 539 . A 253 LEU N . 34088 1 421 . 1 1 254 254 GLU H H 1 9.268 0.026 . 1 . . 1191 . A 254 GLU H . 34088 1 422 . 1 1 254 254 GLU CA C 13 55.462 . . 1 . . 1189 . A 254 GLU CA . 34088 1 423 . 1 1 254 254 GLU N N 15 122.330 0.025 . 1 . . 1190 . A 254 GLU N . 34088 1 424 . 1 1 255 255 TYR H H 1 8.561 0.015 . 1 . . 1085 . A 255 TYR H . 34088 1 425 . 1 1 255 255 TYR CA C 13 57.113 . . 1 . . 1084 . A 255 TYR CA . 34088 1 426 . 1 1 255 255 TYR N N 15 123.537 0.032 . 1 . . 1083 . A 255 TYR N . 34088 1 427 . 1 1 274 274 GLY H H 1 8.955 0.006 . 1 . . 667 . A 274 GLY H . 34088 1 428 . 1 1 274 274 GLY CA C 13 46.611 . . 1 . . 379 . A 274 GLY CA . 34088 1 429 . 1 1 274 274 GLY N N 15 104.933 0.146 . 1 . . 380 . A 274 GLY N . 34088 1 430 . 1 1 275 275 VAL H H 1 8.993 0.0 . 1 . . 1162 . A 275 VAL H . 34088 1 431 . 1 1 275 275 VAL CA C 13 59.672 . . 1 . . 636 . A 275 VAL CA . 34088 1 432 . 1 1 275 275 VAL N N 15 120.381 0.002 . 1 . . 635 . A 275 VAL N . 34088 1 433 . 1 1 276 276 GLY H H 1 9.182 0.011 . 1 . . 975 . A 276 GLY H . 34088 1 434 . 1 1 276 276 GLY CA C 13 46.092 . . 1 . . 370 . A 276 GLY CA . 34088 1 435 . 1 1 276 276 GLY N N 15 111.682 0.058 . 1 . . 371 . A 276 GLY N . 34088 1 436 . 1 1 277 277 VAL H H 1 8.891 0.019 . 1 . . 1129 . A 277 VAL H . 34088 1 437 . 1 1 277 277 VAL CA C 13 60.200 . . 1 . . 1208 . A 277 VAL CA . 34088 1 438 . 1 1 277 277 VAL N N 15 115.893 0.193 . 1 . . 998 . A 277 VAL N . 34088 1 439 . 1 1 278 278 ASN H H 1 9.087 0.034 . 1 . . 1131 . A 278 ASN H . 34088 1 440 . 1 1 278 278 ASN CA C 13 53.602 . . 1 . . 1200 . A 278 ASN CA . 34088 1 441 . 1 1 278 278 ASN N N 15 123.625 0.058 . 1 . . 1130 . A 278 ASN N . 34088 1 442 . 1 1 279 279 TYR H H 1 10.120 0.016 . 1 . . 980 . A 279 TYR H . 34088 1 443 . 1 1 279 279 TYR CA C 13 57.302 . . 1 . . 1210 . A 279 TYR CA . 34088 1 444 . 1 1 279 279 TYR N N 15 126.573 0.077 . 1 . . 979 . A 279 TYR N . 34088 1 445 . 1 1 280 280 SER H H 1 8.318 . . 1 . . 986 . A 280 SER H . 34088 1 446 . 1 1 280 280 SER CA C 13 56.352 . . 1 . . 407 . A 280 SER CA . 34088 1 447 . 1 1 280 280 SER N N 15 123.736 . . 1 . . 1223 . A 280 SER N . 34088 1 448 . 1 1 281 281 PHE H H 1 8.865 0.017 . 1 . . 1222 . A 281 PHE H . 34088 1 449 . 1 1 281 281 PHE CA C 13 58.674 . . 1 . . 1248 . A 281 PHE CA . 34088 1 450 . 1 1 281 281 PHE N N 15 127.121 0.034 . 1 . . 1250 . A 281 PHE N . 34088 1 stop_ save_ save_assigned_chemical_shifts_2 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_2 _Assigned_chem_shift_list.Entry_ID 34088 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Sample_condition_list_ID 2 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_2 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details ; Chemical shift list corresponding to 13C-detected experiments. List contains 15N, and 13C chemical shifts including side-chain 13C. ; _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 (H)N(HH)NH RFDR 2ms' . . . 34088 2 2 '3D (H)NHH RFDR 2ms' . . . 34088 2 3 '2D 13C-13C DARR 200ms' . . . 34088 2 4 '2D 13C-13C DARR 400ms' . . . 34088 2 5 '2D 13C-13C DARR 200ms' . . . 34088 2 6 '2D 13C-13C DARR 400ms' . . . 34088 2 7 '2D 13C-13C DARR 400ms' . . . 34088 2 8 '2D 13C-13C DARR 150ms' . . . 34088 2 9 '2D 13C-13C DARR 150ms' . . . 34088 2 10 '2D 13C-13C DARR 400ms' . . . 34088 2 11 '2D 13C-13C DARR 150ms' . . . 34088 2 12 '2D 13C-13C DARR 400ms' . . . 34088 2 13 '2D 13C-13C DARR 500ms' . . . 34088 2 14 '3D (H)CANH' . . . 34088 2 15 '3D (H)CANH' . . . 34088 2 16 '3D (HCO)CA(CO)NH' . . . 34088 2 17 '3D (HCA)CB(CA)NH' . . . 34088 2 18 '3D (HCA)CBCA(CO)NH' . . . 34088 2 19 '3D (H)CONH' . . . 34088 2 20 '3D (H)CO(CA)NH' . . . 34088 2 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.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 8 8 HIS C C 13 174.144 0.175 . 1 . . 1253 . A 8 HIS C . 34088 2 2 . 1 1 8 8 HIS CA C 13 54.998 0.092 . 1 . . 168 . A 8 HIS CA . 34088 2 3 . 1 1 8 8 HIS CB C 13 31.763 0.156 . 1 . . 167 . A 8 HIS CB . 34088 2 4 . 1 1 8 8 HIS CG C 13 131.265 0.154 . 1 . . 169 . A 8 HIS CG . 34088 2 5 . 1 1 8 8 HIS CD2 C 13 120.988 0.119 . 1 . . 170 . A 8 HIS CD2 . 34088 2 6 . 1 1 8 8 HIS N N 15 118.404 0.264 . 1 . . 1219 . A 8 HIS N . 34088 2 7 . 1 1 9 9 PHE CA C 13 57.116 0.08 . 1 . . 1204 . A 9 PHE CA . 34088 2 8 . 1 1 9 9 PHE CB C 13 43.362 0.105 . 1 . . 1205 . A 9 PHE CB . 34088 2 9 . 1 1 9 9 PHE CG C 13 139.701 0.069 . 1 . . 1284 . A 9 PHE CG . 34088 2 10 . 1 1 9 9 PHE N N 15 123.680 0.445 . 1 . . 1227 . A 9 PHE N . 34088 2 11 . 1 1 10 10 ASN C C 13 173.879 . . 1 . . 1263 . A 10 ASN C . 34088 2 12 . 1 1 10 10 ASN CA C 13 54.186 0.17 . 1 . . 1199 . A 10 ASN CA . 34088 2 13 . 1 1 10 10 ASN CB C 13 44.096 0.097 . 1 . . 1198 . A 10 ASN CB . 34088 2 14 . 1 1 10 10 ASN CG C 13 178.500 . . 1 . . 1282 . A 10 ASN CG . 34088 2 15 . 1 1 10 10 ASN N N 15 117.511 0.216 . 1 . . 1007 . A 10 ASN N . 34088 2 16 . 1 1 11 11 ILE C C 13 175.451 0.114 . 1 . . 1268 . A 11 ILE C . 34088 2 17 . 1 1 11 11 ILE CA C 13 59.663 0.106 . 1 . . 215 . A 11 ILE CA . 34088 2 18 . 1 1 11 11 ILE CB C 13 43.476 0.077 . 1 . . 214 . A 11 ILE CB . 34088 2 19 . 1 1 11 11 ILE CG1 C 13 27.998 0.209 . 1 . . 216 . A 11 ILE CG1 . 34088 2 20 . 1 1 11 11 ILE CG2 C 13 18.897 0.124 . 1 . . 217 . A 11 ILE CG2 . 34088 2 21 . 1 1 11 11 ILE CD1 C 13 14.460 0.097 . 1 . . 218 . A 11 ILE CD1 . 34088 2 22 . 1 1 12 12 GLY C C 13 170.370 0.087 . 1 . . 766 . A 12 GLY C . 34088 2 23 . 1 1 12 12 GLY CA C 13 47.105 0.124 . 1 . . 725 . A 12 GLY CA . 34088 2 24 . 1 1 12 12 GLY N N 15 109.727 0.251 . 1 . . 604 . A 12 GLY N . 34088 2 25 . 1 1 13 13 ALA C C 13 176.089 0.138 . 1 . . 271 . A 13 ALA C . 34088 2 26 . 1 1 13 13 ALA CA C 13 51.073 0.127 . 1 . . 261 . A 13 ALA CA . 34088 2 27 . 1 1 13 13 ALA CB C 13 24.120 0.079 . 1 . . 260 . A 13 ALA CB . 34088 2 28 . 1 1 13 13 ALA N N 15 116.544 0.347 . 1 . . 262 . A 13 ALA N . 34088 2 29 . 1 1 14 14 MET CA C 13 55.078 0.055 . 1 . . 1144 . A 14 MET CA . 34088 2 30 . 1 1 14 14 MET CB C 13 37.752 0.286 . 1 . . 682 . A 14 MET CB . 34088 2 31 . 1 1 14 14 MET CG C 13 32.660 0.127 . 1 . . 70 . A 14 MET CG . 34088 2 32 . 1 1 14 14 MET CE C 13 17.072 0.1 . 1 . . 681 . A 14 MET CE . 34088 2 33 . 1 1 15 15 TYR CA C 13 59.582 0.065 . 1 . . 331 . A 15 TYR CA . 34088 2 34 . 1 1 15 15 TYR CB C 13 42.930 0.145 . 1 . . 333 . A 15 TYR CB . 34088 2 35 . 1 1 15 15 TYR CG C 13 132.798 0.101 . 1 . . 332 . A 15 TYR CG . 34088 2 36 . 1 1 15 15 TYR N N 15 122.752 0.368 . 1 . . 330 . A 15 TYR N . 34088 2 37 . 1 1 31 31 ALA C C 13 178.899 0.12 . 1 . . 1194 . A 31 ALA C . 34088 2 38 . 1 1 31 31 ALA CA C 13 51.820 0.079 . 1 . . 249 . A 31 ALA CA . 34088 2 39 . 1 1 31 31 ALA CB C 13 22.056 0.139 . 1 . . 248 . A 31 ALA CB . 34088 2 40 . 1 1 31 31 ALA N N 15 124.392 0.425 . 1 . . 273 . A 31 ALA N . 34088 2 41 . 1 1 32 32 GLU CA C 13 52.410 0.109 . 1 . . 1123 . A 32 GLU CA . 34088 2 42 . 1 1 32 32 GLU CB C 13 29.108 0.095 . 1 . . 651 . A 32 GLU CB . 34088 2 43 . 1 1 32 32 GLU CG C 13 32.404 0.027 . 1 . . 650 . A 32 GLU CG . 34088 2 44 . 1 1 33 33 PRO C C 13 175.844 0.067 . 1 . . 625 . A 33 PRO C . 34088 2 45 . 1 1 33 33 PRO CA C 13 62.497 0.064 . 1 . . 48 . A 33 PRO CA . 34088 2 46 . 1 1 33 33 PRO CB C 13 33.603 0.22 . 1 . . 46 . A 33 PRO CB . 34088 2 47 . 1 1 33 33 PRO CG C 13 27.141 0.104 . 1 . . 485 . A 33 PRO CG . 34088 2 48 . 1 1 33 33 PRO CD C 13 49.464 0.071 . 1 . . 47 . A 33 PRO CD . 34088 2 49 . 1 1 33 33 PRO N N 15 141.111 0.245 . 1 . . 501 . A 33 PRO N . 34088 2 50 . 1 1 34 34 SER C C 13 173.665 0.161 . 1 . . 626 . A 34 SER C . 34088 2 51 . 1 1 34 34 SER CA C 13 58.834 0.122 . 1 . . 417 . A 34 SER CA . 34088 2 52 . 1 1 34 34 SER CB C 13 67.396 0.15 . 1 . . 416 . A 34 SER CB . 34088 2 53 . 1 1 34 34 SER N N 15 110.293 0.23 . 1 . . 418 . A 34 SER N . 34088 2 54 . 1 1 35 35 VAL CA C 13 59.548 0.238 . 1 . . 628 . A 35 VAL CA . 34088 2 55 . 1 1 35 35 VAL CB C 13 36.169 0.148 . 1 . . 629 . A 35 VAL CB . 34088 2 56 . 1 1 35 35 VAL CG1 C 13 21.301 0.107 . 1 . . 630 . A 35 VAL CG1 . 34088 2 57 . 1 1 35 35 VAL N N 15 111.352 0.211 . 1 . . 627 . A 35 VAL N . 34088 2 58 . 1 1 36 36 TYR CA C 13 57.059 0.139 . 1 . . 312 . A 36 TYR CA . 34088 2 59 . 1 1 36 36 TYR CB C 13 42.373 0.116 . 1 . . 311 . A 36 TYR CB . 34088 2 60 . 1 1 36 36 TYR CG C 13 130.696 0.082 . 1 . . 314 . A 36 TYR CG . 34088 2 61 . 1 1 36 36 TYR N N 15 118.563 0.267 . 1 . . 313 . A 36 TYR N . 34088 2 62 . 1 1 37 37 PHE CA C 13 56.476 0.124 . 1 . . 307 . A 37 PHE CA . 34088 2 63 . 1 1 37 37 PHE CB C 13 45.307 0.06 . 1 . . 306 . A 37 PHE CB . 34088 2 64 . 1 1 37 37 PHE CG C 13 139.459 0.01 . 1 . . 1228 . A 37 PHE CG . 34088 2 65 . 1 1 37 37 PHE N N 15 118.554 . . 1 . . 308 . A 37 PHE N . 34088 2 66 . 1 1 38 38 ASN C C 13 172.085 0.094 . 1 . . 545 . A 38 ASN C . 34088 2 67 . 1 1 38 38 ASN CA C 13 53.131 0.093 . 1 . . 862 . A 38 ASN CA . 34088 2 68 . 1 1 38 38 ASN CB C 13 42.729 0.099 . 1 . . 546 . A 38 ASN CB . 34088 2 69 . 1 1 38 38 ASN N N 15 121.480 0.06 . 1 . . 1267 . A 38 ASN N . 34088 2 70 . 1 1 39 39 ALA C C 13 175.306 0.124 . 1 . . 270 . A 39 ALA C . 34088 2 71 . 1 1 39 39 ALA CA C 13 51.079 0.08 . 1 . . 257 . A 39 ALA CA . 34088 2 72 . 1 1 39 39 ALA CB C 13 25.184 0.082 . 1 . . 256 . A 39 ALA CB . 34088 2 73 . 1 1 39 39 ALA N N 15 119.926 0.291 . 1 . . 259 . A 39 ALA N . 34088 2 74 . 1 1 40 40 ALA C C 13 175.939 0.033 . 1 . . 573 . A 40 ALA C . 34088 2 75 . 1 1 40 40 ALA CA C 13 51.262 0.16 . 1 . . 266 . A 40 ALA CA . 34088 2 76 . 1 1 40 40 ALA CB C 13 24.057 0.119 . 1 . . 265 . A 40 ALA CB . 34088 2 77 . 1 1 40 40 ALA N N 15 123.233 0.296 . 1 . . 267 . A 40 ALA N . 34088 2 78 . 1 1 41 41 ASN C C 13 175.447 0.089 . 1 . . 1266 . A 41 ASN C . 34088 2 79 . 1 1 41 41 ASN CA C 13 53.253 0.168 . 1 . . 727 . A 41 ASN CA . 34088 2 80 . 1 1 41 41 ASN CB C 13 39.321 0.181 . 1 . . 824 . A 41 ASN CB . 34088 2 81 . 1 1 42 42 GLY C C 13 174.149 0.084 . 1 . . 384 . A 42 GLY C . 34088 2 82 . 1 1 42 42 GLY CA C 13 45.409 0.096 . 1 . . 385 . A 42 GLY CA . 34088 2 83 . 1 1 42 42 GLY N N 15 116.748 0.129 . 1 . . 386 . A 42 GLY N . 34088 2 84 . 1 1 43 43 PRO C C 13 176.409 0.108 . 1 . . 970 . A 43 PRO C . 34088 2 85 . 1 1 43 43 PRO CA C 13 63.657 0.119 . 1 . . 59 . A 43 PRO CA . 34088 2 86 . 1 1 43 43 PRO CB C 13 32.469 0.075 . 1 . . 57 . A 43 PRO CB . 34088 2 87 . 1 1 43 43 PRO CG C 13 26.623 0.036 . 1 . . 486 . A 43 PRO CG . 34088 2 88 . 1 1 43 43 PRO CD C 13 51.190 0.052 . 1 . . 58 . A 43 PRO CD . 34088 2 89 . 1 1 43 43 PRO N N 15 137.228 . . 1 . . 75 . A 43 PRO N . 34088 2 90 . 1 1 44 44 TRP C C 13 177.622 0.069 . 1 . . 190 . A 44 TRP C . 34088 2 91 . 1 1 44 44 TRP CA C 13 57.630 0.085 . 1 . . 149 . A 44 TRP CA . 34088 2 92 . 1 1 44 44 TRP CB C 13 33.430 0.111 . 1 . . 148 . A 44 TRP CB . 34088 2 93 . 1 1 44 44 TRP CG C 13 112.641 0.101 . 1 . . 152 . A 44 TRP CG . 34088 2 94 . 1 1 44 44 TRP CD2 C 13 131.133 0.069 . 1 . . 1235 . A 44 TRP CD2 . 34088 2 95 . 1 1 44 44 TRP CZ3 C 13 121.896 0.094 . 1 . . 1237 . A 44 TRP CZ3 . 34088 2 96 . 1 1 45 45 ARG C C 13 175.007 0.137 . 1 . . 764 . A 45 ARG C . 34088 2 97 . 1 1 45 45 ARG CA C 13 56.568 0.117 . 1 . . 815 . A 45 ARG CA . 34088 2 98 . 1 1 45 45 ARG CB C 13 34.876 0.087 . 1 . . 817 . A 45 ARG CB . 34088 2 99 . 1 1 45 45 ARG CG C 13 28.649 0.08 . 1 . . 440 . A 45 ARG CG . 34088 2 100 . 1 1 45 45 ARG CD C 13 44.038 0.11 . 1 . . 441 . A 45 ARG CD . 34088 2 101 . 1 1 45 45 ARG CZ C 13 159.581 0.057 . 1 . . 701 . A 45 ARG CZ . 34088 2 102 . 1 1 45 45 ARG N N 15 121.757 . . 1 . . 1254 . A 45 ARG N . 34088 2 103 . 1 1 46 46 ILE C C 13 173.574 0.13 . 1 . . 497 . A 46 ILE C . 34088 2 104 . 1 1 46 46 ILE CA C 13 60.922 0.109 . 1 . . 193 . A 46 ILE CA . 34088 2 105 . 1 1 46 46 ILE CB C 13 42.331 0.076 . 1 . . 192 . A 46 ILE CB . 34088 2 106 . 1 1 46 46 ILE CG1 C 13 29.517 0.07 . 1 . . 194 . A 46 ILE CG1 . 34088 2 107 . 1 1 46 46 ILE CG2 C 13 19.089 0.06 . 1 . . 195 . A 46 ILE CG2 . 34088 2 108 . 1 1 46 46 ILE CD1 C 13 15.533 0.081 . 1 . . 196 . A 46 ILE CD1 . 34088 2 109 . 1 1 46 46 ILE N N 15 126.953 0.469 . 1 . . 498 . A 46 ILE N . 34088 2 110 . 1 1 47 47 ALA C C 13 175.583 0.134 . 1 . . 505 . A 47 ALA C . 34088 2 111 . 1 1 47 47 ALA CA C 13 51.725 0.128 . 1 . . 278 . A 47 ALA CA . 34088 2 112 . 1 1 47 47 ALA CB C 13 24.090 0.092 . 1 . . 277 . A 47 ALA CB . 34088 2 113 . 1 1 47 47 ALA N N 15 129.250 0.403 . 1 . . 279 . A 47 ALA N . 34088 2 114 . 1 1 48 48 LEU C C 13 176.551 0.043 . 1 . . 84 . A 48 LEU C . 34088 2 115 . 1 1 48 48 LEU CA C 13 54.338 0.091 . 1 . . 126 . A 48 LEU CA . 34088 2 116 . 1 1 48 48 LEU CB C 13 47.176 0.072 . 1 . . 83 . A 48 LEU CB . 34088 2 117 . 1 1 48 48 LEU CG C 13 28.921 0.07 . 1 . . 82 . A 48 LEU CG . 34088 2 118 . 1 1 48 48 LEU CD1 C 13 25.978 . . 1 . . 1269 . A 48 LEU CD1 . 34088 2 119 . 1 1 48 48 LEU N N 15 122.381 0.262 . 1 . . 504 . A 48 LEU N . 34088 2 120 . 1 1 49 49 ALA C C 13 175.469 0.121 . 1 . . 286 . A 49 ALA C . 34088 2 121 . 1 1 49 49 ALA CA C 13 52.291 0.091 . 1 . . 809 . A 49 ALA CA . 34088 2 122 . 1 1 49 49 ALA CB C 13 24.520 0.105 . 1 . . 808 . A 49 ALA CB . 34088 2 123 . 1 1 49 49 ALA N N 15 122.463 0.095 . 1 . . 285 . A 49 ALA N . 34088 2 124 . 1 1 50 50 TYR CA C 13 60.067 0.041 . 1 . . 320 . A 50 TYR CA . 34088 2 125 . 1 1 50 50 TYR CB C 13 42.184 0.084 . 1 . . 319 . A 50 TYR CB . 34088 2 126 . 1 1 50 50 TYR CG C 13 129.073 0.141 . 1 . . 322 . A 50 TYR CG . 34088 2 127 . 1 1 50 50 TYR N N 15 118.271 0.079 . 1 . . 321 . A 50 TYR N . 34088 2 128 . 1 1 51 51 TYR CA C 13 55.394 0.145 . 1 . . 292 . A 51 TYR CA . 34088 2 129 . 1 1 51 51 TYR CB C 13 43.409 0.063 . 1 . . 291 . A 51 TYR CB . 34088 2 130 . 1 1 51 51 TYR CG C 13 128.422 0.163 . 1 . . 294 . A 51 TYR CG . 34088 2 131 . 1 1 51 51 TYR N N 15 128.214 0.146 . 1 . . 293 . A 51 TYR N . 34088 2 132 . 1 1 52 52 GLN CA C 13 54.910 . . 1 . . 1387 . A 52 GLN CA . 34088 2 133 . 1 1 52 52 GLN CB C 13 35.771 . . 1 . . 1386 . A 52 GLN CB . 34088 2 134 . 1 1 67 67 PHE CA C 13 56.328 0.052 . 1 . . 1176 . A 67 PHE CA . 34088 2 135 . 1 1 67 67 PHE CB C 13 42.116 0.0 . 1 . . 299 . A 67 PHE CB . 34088 2 136 . 1 1 67 67 PHE CG C 13 139.114 0.052 . 1 . . 301 . A 67 PHE CG . 34088 2 137 . 1 1 67 67 PHE N N 15 114.055 0.352 . 1 . . 300 . A 67 PHE N . 34088 2 138 . 1 1 68 68 ASP CA C 13 52.192 0.159 . 1 . . 1175 . A 68 ASP CA . 34088 2 139 . 1 1 68 68 ASP CB C 13 42.787 . . 1 . . 1202 . A 68 ASP CB . 34088 2 140 . 1 1 69 69 ARG C C 13 174.450 0.214 . 1 . . 549 . A 69 ARG C . 34088 2 141 . 1 1 69 69 ARG CA C 13 53.755 0.08 . 1 . . 427 . A 69 ARG CA . 34088 2 142 . 1 1 69 69 ARG CB C 13 36.482 0.119 . 1 . . 426 . A 69 ARG CB . 34088 2 143 . 1 1 69 69 ARG CG C 13 26.889 0.046 . 1 . . 429 . A 69 ARG CG . 34088 2 144 . 1 1 69 69 ARG CD C 13 44.810 0.09 . 1 . . 428 . A 69 ARG CD . 34088 2 145 . 1 1 69 69 ARG CZ C 13 159.360 0.435 . 1 . . 1257 . A 69 ARG CZ . 34088 2 146 . 1 1 69 69 ARG N N 15 118.320 . . 1 . . 1255 . A 69 ARG N . 34088 2 147 . 1 1 70 70 PRO C C 13 176.035 . . 1 . . 1179 . A 70 PRO C . 34088 2 148 . 1 1 70 70 PRO CA C 13 63.535 0.093 . 1 . . 53 . A 70 PRO CA . 34088 2 149 . 1 1 70 70 PRO CB C 13 33.794 0.1 . 1 . . 1177 . A 70 PRO CB . 34088 2 150 . 1 1 70 70 PRO CG C 13 28.492 0.092 . 1 . . 487 . A 70 PRO CG . 34088 2 151 . 1 1 70 70 PRO CD C 13 50.827 0.127 . 1 . . 52 . A 70 PRO CD . 34088 2 152 . 1 1 70 70 PRO N N 15 139.695 0.183 . 1 . . 74 . A 70 PRO N . 34088 2 153 . 1 1 71 71 GLU CA C 13 55.276 0.127 . 1 . . 907 . A 71 GLU CA . 34088 2 154 . 1 1 72 72 LEU C C 13 174.726 0.065 . 1 . . 1178 . A 72 LEU C . 34088 2 155 . 1 1 72 72 LEU CA C 13 54.662 0.065 . 1 . . 982 . A 72 LEU CA . 34088 2 156 . 1 1 72 72 LEU CB C 13 47.982 0.193 . 1 . . 119 . A 72 LEU CB . 34088 2 157 . 1 1 72 72 LEU CG C 13 28.431 0.094 . 1 . . 118 . A 72 LEU CG . 34088 2 158 . 1 1 72 72 LEU CD1 C 13 26.398 0.024 . 1 . . 513 . A 72 LEU CD1 . 34088 2 159 . 1 1 73 73 GLU CA C 13 55.864 0.128 . 1 . . 543 . A 73 GLU CA . 34088 2 160 . 1 1 73 73 GLU CG C 13 37.825 0.081 . 1 . . 542 . A 73 GLU CG . 34088 2 161 . 1 1 73 73 GLU N N 15 122.089 0.073 . 1 . . 544 . A 73 GLU N . 34088 2 162 . 1 1 74 74 VAL C C 13 173.634 . . 1 . . 765 . A 74 VAL C . 34088 2 163 . 1 1 74 74 VAL CA C 13 61.046 0.12 . 1 . . 689 . A 74 VAL CA . 34088 2 164 . 1 1 74 74 VAL CB C 13 36.019 0.104 . 1 . . 686 . A 74 VAL CB . 34088 2 165 . 1 1 74 74 VAL CG1 C 13 22.100 0.062 . 1 . . 687 . A 74 VAL CG1 . 34088 2 166 . 1 1 75 75 HIS C C 13 172.716 0.179 . 1 . . 187 . A 75 HIS C . 34088 2 167 . 1 1 75 75 HIS CA C 13 54.586 0.095 . 1 . . 172 . A 75 HIS CA . 34088 2 168 . 1 1 75 75 HIS CB C 13 32.578 0.17 . 1 . . 171 . A 75 HIS CB . 34088 2 169 . 1 1 75 75 HIS CG C 13 130.902 0.168 . 1 . . 173 . A 75 HIS CG . 34088 2 170 . 1 1 75 75 HIS CD2 C 13 122.136 0.129 . 1 . . 175 . A 75 HIS CD2 . 34088 2 171 . 1 1 75 75 HIS CE1 C 13 135.924 0.137 . 1 . . 174 . A 75 HIS CE1 . 34088 2 172 . 1 1 75 75 HIS N N 15 125.234 0.247 . 1 . . 352 . A 75 HIS N . 34088 2 173 . 1 1 75 75 HIS ND1 N 15 178.244 0.247 . 1 . . 356 . A 75 HIS ND1 . 34088 2 174 . 1 1 75 75 HIS NE2 N 15 178.370 . . 1 . . 571 . A 75 HIS NE2 . 34088 2 175 . 1 1 76 76 TYR CA C 13 57.031 0.228 . 1 . . 358 . A 76 TYR CA . 34088 2 176 . 1 1 76 76 TYR CB C 13 42.542 0.194 . 1 . . 357 . A 76 TYR CB . 34088 2 177 . 1 1 76 76 TYR CG C 13 129.788 . . 1 . . 360 . A 76 TYR CG . 34088 2 178 . 1 1 76 76 TYR N N 15 125.748 0.822 . 1 . . 359 . A 76 TYR N . 34088 2 179 . 1 1 77 77 GLN C C 13 173.787 0.05 . 1 . . 873 . A 77 GLN C . 34088 2 180 . 1 1 77 77 GLN CA C 13 54.089 0.075 . 1 . . 785 . A 77 GLN CA . 34088 2 181 . 1 1 77 77 GLN CB C 13 28.896 0.217 . 1 . . 799 . A 77 GLN CB . 34088 2 182 . 1 1 77 77 GLN CG C 13 33.498 0.096 . 1 . . 1103 . A 77 GLN CG . 34088 2 183 . 1 1 77 77 GLN CD C 13 179.656 0.014 . 1 . . 1246 . A 77 GLN CD . 34088 2 184 . 1 1 77 77 GLN N N 15 129.134 0.213 . 1 . . 784 . A 77 GLN N . 34088 2 185 . 1 1 78 78 PHE CA C 13 62.485 0.061 . 1 . . 1126 . A 78 PHE CA . 34088 2 186 . 1 1 78 78 PHE CB C 13 41.225 0.059 . 1 . . 344 . A 78 PHE CB . 34088 2 187 . 1 1 78 78 PHE CG C 13 140.427 0.157 . 1 . . 345 . A 78 PHE CG . 34088 2 188 . 1 1 78 78 PHE N N 15 125.826 0.059 . 1 . . 1127 . A 78 PHE N . 34088 2 189 . 1 1 85 85 SER CA C 13 58.004 0.147 . 1 . . 419 . A 85 SER CA . 34088 2 190 . 1 1 85 85 SER CB C 13 66.738 0.098 . 1 . . 1273 . A 85 SER CB . 34088 2 191 . 1 1 86 86 PHE CA C 13 58.656 0.136 . 1 . . 346 . A 86 PHE CA . 34088 2 192 . 1 1 86 86 PHE CB C 13 45.017 0.051 . 1 . . 1287 . A 86 PHE CB . 34088 2 193 . 1 1 86 86 PHE CG C 13 139.320 0.134 . 1 . . 688 . A 86 PHE CG . 34088 2 194 . 1 1 86 86 PHE CE1 C 13 129.913 0.048 . 1 . . 348 . A 86 PHE CE1 . 34088 2 195 . 1 1 86 86 PHE CE2 C 13 129.913 0.048 . 1 . . 348 . A 86 PHE CE2 . 34088 2 196 . 1 1 86 86 PHE N N 15 121.070 0.101 . 1 . . 347 . A 86 PHE N . 34088 2 197 . 1 1 87 87 GLY C C 13 170.194 0.133 . 1 . . 387 . A 87 GLY C . 34088 2 198 . 1 1 87 87 GLY CA C 13 45.422 0.105 . 1 . . 388 . A 87 GLY CA . 34088 2 199 . 1 1 87 87 GLY N N 15 117.857 . . 1 . . 1113 . A 87 GLY N . 34088 2 200 . 1 1 88 88 LEU C C 13 174.155 0.085 . 1 . . 78 . A 88 LEU C . 34088 2 201 . 1 1 88 88 LEU CA C 13 54.679 0.137 . 1 . . 87 . A 88 LEU CA . 34088 2 202 . 1 1 88 88 LEU CB C 13 49.473 0.079 . 1 . . 77 . A 88 LEU CB . 34088 2 203 . 1 1 88 88 LEU CG C 13 27.609 0.078 . 1 . . 76 . A 88 LEU CG . 34088 2 204 . 1 1 88 88 LEU CD1 C 13 24.086 0.064 . 1 . . 506 . A 88 LEU CD1 . 34088 2 205 . 1 1 88 88 LEU N N 15 116.788 0.146 . 1 . . 522 . A 88 LEU N . 34088 2 206 . 1 1 89 89 THR C C 13 174.559 0.126 . 1 . . 531 . A 89 THR C . 34088 2 207 . 1 1 89 89 THR CA C 13 62.265 0.071 . 1 . . 20 . A 89 THR CA . 34088 2 208 . 1 1 89 89 THR CB C 13 71.379 0.067 . 1 . . 21 . A 89 THR CB . 34088 2 209 . 1 1 89 89 THR CG2 C 13 22.697 0.149 . 1 . . 19 . A 89 THR CG2 . 34088 2 210 . 1 1 89 89 THR N N 15 121.916 0.177 . 1 . . 465 . A 89 THR N . 34088 2 211 . 1 1 90 90 GLY C C 13 172.949 0.107 . 1 . . 528 . A 90 GLY C . 34088 2 212 . 1 1 90 90 GLY CA C 13 44.661 0.111 . 1 . . 529 . A 90 GLY CA . 34088 2 213 . 1 1 90 90 GLY N N 15 113.158 0.044 . 1 . . 530 . A 90 GLY N . 34088 2 214 . 1 1 91 91 GLY C C 13 170.361 0.091 . 1 . . 367 . A 91 GLY C . 34088 2 215 . 1 1 91 91 GLY CA C 13 46.491 0.136 . 1 . . 368 . A 91 GLY CA . 34088 2 216 . 1 1 91 91 GLY N N 15 109.244 0.235 . 1 . . 369 . A 91 GLY N . 34088 2 217 . 1 1 92 92 PHE C C 13 173.190 0.006 . 1 . . 904 . A 92 PHE C . 34088 2 218 . 1 1 92 92 PHE CA C 13 57.247 0.074 . 1 . . 575 . A 92 PHE CA . 34088 2 219 . 1 1 92 92 PHE CB C 13 44.434 0.136 . 1 . . 574 . A 92 PHE CB . 34088 2 220 . 1 1 92 92 PHE CG C 13 138.569 0.112 . 1 . . 577 . A 92 PHE CG . 34088 2 221 . 1 1 92 92 PHE N N 15 120.502 0.161 . 1 . . 576 . A 92 PHE N . 34088 2 222 . 1 1 93 93 ARG C C 13 175.133 0.165 . 1 . . 551 . A 93 ARG C . 34088 2 223 . 1 1 93 93 ARG CA C 13 54.505 0.095 . 1 . . 435 . A 93 ARG CA . 34088 2 224 . 1 1 93 93 ARG CB C 13 37.322 0.101 . 1 . . 434 . A 93 ARG CB . 34088 2 225 . 1 1 93 93 ARG CG C 13 26.552 0.004 . 1 . . 437 . A 93 ARG CG . 34088 2 226 . 1 1 93 93 ARG CD C 13 44.115 0.105 . 1 . . 436 . A 93 ARG CD . 34088 2 227 . 1 1 93 93 ARG CZ C 13 159.214 0.038 . 1 . . 1259 . A 93 ARG CZ . 34088 2 228 . 1 1 93 93 ARG N N 15 123.133 0.314 . 1 . . 903 . A 93 ARG N . 34088 2 229 . 1 1 94 94 ASN N N 15 118.062 . . 1 . . 826 . A 94 ASN N . 34088 2 230 . 1 1 95 95 TYR CA C 13 56.913 0.134 . 1 . . 857 . A 95 TYR CA . 34088 2 231 . 1 1 95 95 TYR CB C 13 39.136 0.06 . 1 . . 309 . A 95 TYR CB . 34088 2 232 . 1 1 95 95 TYR CG C 13 133.594 0.112 . 1 . . 1247 . A 95 TYR CG . 34088 2 233 . 1 1 95 95 TYR N N 15 122.822 0.053 . 1 . . 310 . A 95 TYR N . 34088 2 234 . 1 1 96 96 GLY C C 13 172.045 0.066 . 1 . . 581 . A 96 GLY C . 34088 2 235 . 1 1 96 96 GLY CA C 13 46.062 0.095 . 1 . . 582 . A 96 GLY CA . 34088 2 236 . 1 1 96 96 GLY N N 15 112.291 0.258 . 1 . . 1116 . A 96 GLY N . 34088 2 237 . 1 1 97 97 TYR CA C 13 59.470 0.112 . 1 . . 327 . A 97 TYR CA . 34088 2 238 . 1 1 97 97 TYR CB C 13 42.455 0.105 . 1 . . 328 . A 97 TYR CB . 34088 2 239 . 1 1 97 97 TYR CG C 13 130.898 0.138 . 1 . . 329 . A 97 TYR CG . 34088 2 240 . 1 1 97 97 TYR N N 15 122.205 0.173 . 1 . . 1121 . A 97 TYR N . 34088 2 241 . 1 1 106 106 ASP CA C 13 56.317 0.208 . 1 . . 679 . A 106 ASP CA . 34088 2 242 . 1 1 106 106 ASP CB C 13 42.643 0.126 . 1 . . 675 . A 106 ASP CB . 34088 2 243 . 1 1 106 106 ASP CG C 13 180.426 0.165 . 1 . . 676 . A 106 ASP CG . 34088 2 244 . 1 1 107 107 THR C C 13 174.515 0.142 . 1 . . 479 . A 107 THR C . 34088 2 245 . 1 1 107 107 THR CA C 13 60.149 0.19 . 1 . . 43 . A 107 THR CA . 34088 2 246 . 1 1 107 107 THR CB C 13 73.594 0.09 . 1 . . 44 . A 107 THR CB . 34088 2 247 . 1 1 107 107 THR CG2 C 13 22.374 0.085 . 1 . . 45 . A 107 THR CG2 . 34088 2 248 . 1 1 108 108 ALA C C 13 175.771 0.207 . 1 . . 284 . A 108 ALA C . 34088 2 249 . 1 1 108 108 ALA CA C 13 52.187 0.167 . 1 . . 282 . A 108 ALA CA . 34088 2 250 . 1 1 108 108 ALA CB C 13 24.206 0.115 . 1 . . 281 . A 108 ALA CB . 34088 2 251 . 1 1 108 108 ALA N N 15 120.413 0.28 . 1 . . 283 . A 108 ALA N . 34088 2 252 . 1 1 109 109 ASN C C 13 171.965 0.139 . 1 . . 1136 . A 109 ASN C . 34088 2 253 . 1 1 109 109 ASN CA C 13 54.405 0.05 . 1 . . 841 . A 109 ASN CA . 34088 2 254 . 1 1 109 109 ASN CB C 13 42.669 0.14 . 1 . . 590 . A 109 ASN CB . 34088 2 255 . 1 1 109 109 ASN N N 15 121.072 . . 1 . . 840 . A 109 ASN N . 34088 2 256 . 1 1 110 110 MET C C 13 175.708 0.041 . 1 . . 1135 . A 110 MET C . 34088 2 257 . 1 1 110 110 MET CA C 13 53.531 0.101 . 1 . . 802 . A 110 MET CA . 34088 2 258 . 1 1 110 110 MET CB C 13 37.357 0.148 . 1 . . 804 . A 110 MET CB . 34088 2 259 . 1 1 110 110 MET CG C 13 31.379 0.065 . 1 . . 71 . A 110 MET CG . 34088 2 260 . 1 1 110 110 MET CE C 13 14.439 0.069 . 1 . . 72 . A 110 MET CE . 34088 2 261 . 1 1 110 110 MET N N 15 125.860 0.051 . 1 . . 547 . A 110 MET N . 34088 2 262 . 1 1 111 111 GLN CA C 13 56.869 0.092 . 1 . . 796 . A 111 GLN CA . 34088 2 263 . 1 1 111 111 GLN CB C 13 30.889 0.003 . 1 . . 798 . A 111 GLN CB . 34088 2 264 . 1 1 111 111 GLN CG C 13 36.838 . . 1 . . 661 . A 111 GLN CG . 34088 2 265 . 1 1 112 112 ARG C C 13 175.048 . . 1 . . 1141 . A 112 ARG C . 34088 2 266 . 1 1 112 112 ARG CA C 13 54.842 0.095 . 1 . . 1134 . A 112 ARG CA . 34088 2 267 . 1 1 112 112 ARG CB C 13 37.055 0.075 . 1 . . 1016 . A 112 ARG CB . 34088 2 268 . 1 1 112 112 ARG CG C 13 26.991 0.024 . 1 . . 439 . A 112 ARG CG . 34088 2 269 . 1 1 112 112 ARG CD C 13 44.764 0.034 . 1 . . 438 . A 112 ARG CD . 34088 2 270 . 1 1 112 112 ARG CZ C 13 159.766 . . 1 . . 1260 . A 112 ARG CZ . 34088 2 271 . 1 1 113 113 TRP C C 13 175.510 0.046 . 1 . . 189 . A 113 TRP C . 34088 2 272 . 1 1 113 113 TRP CA C 13 56.156 0.069 . 1 . . 143 . A 113 TRP CA . 34088 2 273 . 1 1 113 113 TRP CB C 13 32.222 0.071 . 1 . . 142 . A 113 TRP CB . 34088 2 274 . 1 1 113 113 TRP CG C 13 112.196 0.11 . 1 . . 144 . A 113 TRP CG . 34088 2 275 . 1 1 113 113 TRP CD2 C 13 130.165 0.101 . 1 . . 1108 . A 113 TRP CD2 . 34088 2 276 . 1 1 113 113 TRP CZ3 C 13 121.528 0.116 . 1 . . 1238 . A 113 TRP CZ3 . 34088 2 277 . 1 1 113 113 TRP N N 15 132.467 . . 1 . . 759 . A 113 TRP N . 34088 2 278 . 1 1 114 114 LYS CA C 13 55.310 0.143 . 1 . . 1142 . A 114 LYS CA . 34088 2 279 . 1 1 114 114 LYS CB C 13 40.266 0.056 . 1 . . 1054 . A 114 LYS CB . 34088 2 280 . 1 1 114 114 LYS CG C 13 25.922 0.039 . 1 . . 219 . A 114 LYS CG . 34088 2 281 . 1 1 114 114 LYS CD C 13 32.310 0.041 . 1 . . 241 . A 114 LYS CD . 34088 2 282 . 1 1 114 114 LYS CE C 13 42.486 0.08 . 1 . . 233 . A 114 LYS CE . 34088 2 283 . 1 1 115 115 ILE C C 13 174.835 0.215 . 1 . . 503 . A 115 ILE C . 34088 2 284 . 1 1 115 115 ILE CA C 13 59.808 0.216 . 1 . . 1051 . A 115 ILE CA . 34088 2 285 . 1 1 115 115 ILE CB C 13 42.383 0.087 . 1 . . 199 . A 115 ILE CB . 34088 2 286 . 1 1 115 115 ILE CG1 C 13 29.506 0.073 . 1 . . 198 . A 115 ILE CG1 . 34088 2 287 . 1 1 115 115 ILE CG2 C 13 18.417 0.129 . 1 . . 200 . A 115 ILE CG2 . 34088 2 288 . 1 1 115 115 ILE CD1 C 13 14.592 0.053 . 1 . . 197 . A 115 ILE CD1 . 34088 2 289 . 1 1 115 115 ILE N N 15 123.955 0.128 . 1 . . 632 . A 115 ILE N . 34088 2 290 . 1 1 116 116 ALA C C 13 176.798 0.109 . 1 . . 268 . A 116 ALA C . 34088 2 291 . 1 1 116 116 ALA CA C 13 50.437 0.067 . 1 . . 255 . A 116 ALA CA . 34088 2 292 . 1 1 116 116 ALA CB C 13 24.668 0.111 . 1 . . 254 . A 116 ALA CB . 34088 2 293 . 1 1 116 116 ALA N N 15 125.764 0.647 . 1 . . 264 . A 116 ALA N . 34088 2 294 . 1 1 117 117 PRO C C 13 176.394 0.134 . 1 . . 704 . A 117 PRO C . 34088 2 295 . 1 1 117 117 PRO CA C 13 62.831 0.06 . 1 . . 62 . A 117 PRO CA . 34088 2 296 . 1 1 117 117 PRO CB C 13 34.767 0.108 . 1 . . 60 . A 117 PRO CB . 34088 2 297 . 1 1 117 117 PRO CG C 13 28.246 0.035 . 1 . . 646 . A 117 PRO CG . 34088 2 298 . 1 1 117 117 PRO CD C 13 51.342 0.094 . 1 . . 61 . A 117 PRO CD . 34088 2 299 . 1 1 117 117 PRO N N 15 143.542 0.047 . 1 . . 502 . A 117 PRO N . 34088 2 300 . 1 1 118 118 ASP C C 13 173.926 0.104 . 1 . . 665 . A 118 ASP C . 34088 2 301 . 1 1 118 118 ASP CA C 13 54.050 0.063 . 1 . . 663 . A 118 ASP CA . 34088 2 302 . 1 1 118 118 ASP CB C 13 45.175 0.152 . 1 . . 662 . A 118 ASP CB . 34088 2 303 . 1 1 118 118 ASP CG C 13 180.788 0.138 . 1 . . 664 . A 118 ASP CG . 34088 2 304 . 1 1 118 118 ASP N N 15 116.662 0.198 . 1 . . 699 . A 118 ASP N . 34088 2 305 . 1 1 119 119 TRP C C 13 175.382 0.068 . 1 . . 191 . A 119 TRP C . 34088 2 306 . 1 1 119 119 TRP CA C 13 57.542 0.111 . 1 . . 151 . A 119 TRP CA . 34088 2 307 . 1 1 119 119 TRP CB C 13 33.712 0.093 . 1 . . 150 . A 119 TRP CB . 34088 2 308 . 1 1 119 119 TRP CG C 13 112.923 0.029 . 1 . . 153 . A 119 TRP CG . 34088 2 309 . 1 1 119 119 TRP CD1 C 13 124.867 0.069 . 1 . . 350 . A 119 TRP CD1 . 34088 2 310 . 1 1 119 119 TRP N N 15 114.813 . . 1 . . 929 . A 119 TRP N . 34088 2 311 . 1 1 120 120 ASP CA C 13 55.293 0.101 . 1 . . 1203 . A 120 ASP CA . 34088 2 312 . 1 1 120 120 ASP CB C 13 44.372 0.147 . 1 . . 1037 . A 120 ASP CB . 34088 2 313 . 1 1 121 121 VAL CA C 13 61.309 0.067 . 1 . . 1206 . A 121 VAL CA . 34088 2 314 . 1 1 121 121 VAL CB C 13 36.200 0.075 . 1 . . 1207 . A 121 VAL CB . 34088 2 315 . 1 1 122 122 LYS CA C 13 58.824 0.037 . 1 . . 782 . A 122 LYS CA . 34088 2 316 . 1 1 122 122 LYS CB C 13 34.785 0.093 . 1 . . 235 . A 122 LYS CB . 34088 2 317 . 1 1 122 122 LYS CG C 13 25.995 0.057 . 1 . . 224 . A 122 LYS CG . 34088 2 318 . 1 1 122 122 LYS CD C 13 30.158 0.066 . 1 . . 236 . A 122 LYS CD . 34088 2 319 . 1 1 122 122 LYS CE C 13 42.833 0.036 . 1 . . 234 . A 122 LYS CE . 34088 2 320 . 1 1 123 123 LEU C C 13 177.622 0.123 . 1 . . 93 . A 123 LEU C . 34088 2 321 . 1 1 123 123 LEU CA C 13 56.374 0.078 . 1 . . 98 . A 123 LEU CA . 34088 2 322 . 1 1 123 123 LEU CB C 13 42.267 0.083 . 1 . . 92 . A 123 LEU CB . 34088 2 323 . 1 1 123 123 LEU CG C 13 26.861 0.059 . 1 . . 91 . A 123 LEU CG . 34088 2 324 . 1 1 123 123 LEU CD1 C 13 21.174 0.069 . 1 . . 507 . A 123 LEU CD1 . 34088 2 325 . 1 1 123 123 LEU N N 15 124.874 0.151 . 1 . . 532 . A 123 LEU N . 34088 2 326 . 1 1 124 124 THR C C 13 172.874 0.143 . 1 . . 480 . A 124 THR C . 34088 2 327 . 1 1 124 124 THR CA C 13 59.745 0.143 . 1 . . 40 . A 124 THR CA . 34088 2 328 . 1 1 124 124 THR CB C 13 72.270 0.153 . 1 . . 41 . A 124 THR CB . 34088 2 329 . 1 1 124 124 THR CG2 C 13 22.556 0.15 . 1 . . 42 . A 124 THR CG2 . 34088 2 330 . 1 1 124 124 THR N N 15 109.059 0.471 . 1 . . 460 . A 124 THR N . 34088 2 331 . 1 1 125 125 ASP CA C 13 58.081 0.114 . 1 . . 695 . A 125 ASP CA . 34088 2 332 . 1 1 125 125 ASP CB C 13 41.184 0.146 . 1 . . 684 . A 125 ASP CB . 34088 2 333 . 1 1 125 125 ASP CG C 13 180.079 0.057 . 1 . . 1265 . A 125 ASP CG . 34088 2 334 . 1 1 126 126 ASP CA C 13 54.364 . . 1 . . 1279 . A 126 ASP CA . 34088 2 335 . 1 1 126 126 ASP CB C 13 44.114 . . 1 . . 1280 . A 126 ASP CB . 34088 2 336 . 1 1 127 127 LEU C C 13 175.167 0.109 . 1 . . 131 . A 127 LEU C . 34088 2 337 . 1 1 127 127 LEU CA C 13 54.401 0.082 . 1 . . 124 . A 127 LEU CA . 34088 2 338 . 1 1 127 127 LEU CB C 13 46.711 0.075 . 1 . . 111 . A 127 LEU CB . 34088 2 339 . 1 1 127 127 LEU CG C 13 27.864 0.066 . 1 . . 110 . A 127 LEU CG . 34088 2 340 . 1 1 127 127 LEU CD1 C 13 25.141 0.165 . 1 . . 510 . A 127 LEU CD1 . 34088 2 341 . 1 1 128 128 ARG C C 13 174.652 . . 1 . . 1256 . A 128 ARG C . 34088 2 342 . 1 1 128 128 ARG CA C 13 54.882 0.056 . 1 . . 932 . A 128 ARG CA . 34088 2 343 . 1 1 128 128 ARG CB C 13 34.773 0.183 . 1 . . 931 . A 128 ARG CB . 34088 2 344 . 1 1 128 128 ARG CZ C 13 159.795 . . 1 . . 1262 . A 128 ARG CZ . 34088 2 345 . 1 1 129 129 PHE C C 13 173.788 . . 1 . . 933 . A 129 PHE C . 34088 2 346 . 1 1 129 129 PHE CA C 13 54.599 0.101 . 1 . . 930 . A 129 PHE CA . 34088 2 347 . 1 1 129 129 PHE CB C 13 42.388 0.023 . 1 . . 288 . A 129 PHE CB . 34088 2 348 . 1 1 129 129 PHE CG C 13 139.309 0.053 . 1 . . 290 . A 129 PHE CG . 34088 2 349 . 1 1 129 129 PHE N N 15 121.568 0.269 . 1 . . 289 . A 129 PHE N . 34088 2 350 . 1 1 130 130 ASN C C 13 173.981 0.165 . 1 . . 877 . A 130 ASN C . 34088 2 351 . 1 1 130 130 ASN CA C 13 51.172 0.08 . 1 . . 878 . A 130 ASN CA . 34088 2 352 . 1 1 130 130 ASN CB C 13 42.575 0.115 . 1 . . 876 . A 130 ASN CB . 34088 2 353 . 1 1 131 131 GLY C C 13 169.120 0.134 . 1 . . 871 . A 131 GLY C . 34088 2 354 . 1 1 131 131 GLY CA C 13 45.771 0.162 . 1 . . 835 . A 131 GLY CA . 34088 2 355 . 1 1 132 132 TRP C C 13 175.163 0.043 . 1 . . 188 . A 132 TRP C . 34088 2 356 . 1 1 132 132 TRP CA C 13 55.054 0.064 . 1 . . 137 . A 132 TRP CA . 34088 2 357 . 1 1 132 132 TRP CB C 13 32.142 0.13 . 1 . . 136 . A 132 TRP CB . 34088 2 358 . 1 1 132 132 TRP CG C 13 110.770 0.089 . 1 . . 138 . A 132 TRP CG . 34088 2 359 . 1 1 132 132 TRP CD2 C 13 130.180 0.028 . 1 . . 1107 . A 132 TRP CD2 . 34088 2 360 . 1 1 132 132 TRP CE3 C 13 120.578 0.151 . 1 . . 1105 . A 132 TRP CE3 . 34088 2 361 . 1 1 132 132 TRP CZ3 C 13 121.412 0.116 . 1 . . 1239 . A 132 TRP CZ3 . 34088 2 362 . 1 1 132 132 TRP N N 15 113.331 . . 1 . . 745 . A 132 TRP N . 34088 2 363 . 1 1 133 133 LEU C C 13 173.558 0.071 . 1 . . 918 . A 133 LEU C . 34088 2 364 . 1 1 133 133 LEU CA C 13 55.372 0.021 . 1 . . 917 . A 133 LEU CA . 34088 2 365 . 1 1 133 133 LEU CB C 13 45.977 0.092 . 1 . . 915 . A 133 LEU CB . 34088 2 366 . 1 1 133 133 LEU CG C 13 28.414 0.089 . 1 . . 106 . A 133 LEU CG . 34088 2 367 . 1 1 133 133 LEU CD1 C 13 26.380 0.01 . 2 . . 508 . A 133 LEU CD1 . 34088 2 368 . 1 1 133 133 LEU CD2 C 13 26.583 0.111 . 2 . . 1104 . A 133 LEU CD2 . 34088 2 369 . 1 1 133 133 LEU N N 15 124.161 . . 1 . . 536 . A 133 LEU N . 34088 2 370 . 1 1 134 134 SER CA C 13 57.076 0.119 . 1 . . 414 . A 134 SER CA . 34088 2 371 . 1 1 134 134 SER CB C 13 67.626 0.163 . 1 . . 825 . A 134 SER CB . 34088 2 372 . 1 1 134 134 SER N N 15 119.105 . . 1 . . 415 . A 134 SER N . 34088 2 373 . 1 1 135 135 MET CA C 13 54.340 0.152 . 1 . . 1118 . A 135 MET CA . 34088 2 374 . 1 1 135 135 MET CG C 13 33.288 0.171 . 1 . . 1384 . A 135 MET CG . 34088 2 375 . 1 1 135 135 MET CE C 13 17.211 . . 1 . . 1383 . A 135 MET CE . 34088 2 376 . 1 1 136 136 TYR CA C 13 54.657 0.093 . 1 . . 1151 . A 136 TYR CA . 34088 2 377 . 1 1 136 136 TYR CB C 13 42.379 0.016 . 1 . . 1021 . A 136 TYR CB . 34088 2 378 . 1 1 136 136 TYR CG C 13 130.768 0.047 . 1 . . 287 . A 136 TYR CG . 34088 2 379 . 1 1 136 136 TYR N N 15 119.116 0.403 . 1 . . 1020 . A 136 TYR N . 34088 2 380 . 1 1 137 137 LYS CA C 13 53.081 0.123 . 1 . . 223 . A 137 LYS CA . 34088 2 381 . 1 1 137 137 LYS CB C 13 35.697 0.067 . 1 . . 237 . A 137 LYS CB . 34088 2 382 . 1 1 137 137 LYS CG C 13 24.581 0.078 . 1 . . 222 . A 137 LYS CG . 34088 2 383 . 1 1 137 137 LYS CD C 13 29.743 . . 1 . . 238 . A 137 LYS CD . 34088 2 384 . 1 1 137 137 LYS CE C 13 42.430 0.056 . 1 . . 229 . A 137 LYS CE . 34088 2 385 . 1 1 138 138 PHE CA C 13 57.037 0.048 . 1 . . 1152 . A 138 PHE CA . 34088 2 386 . 1 1 138 138 PHE CB C 13 43.010 0.043 . 1 . . 1143 . A 138 PHE CB . 34088 2 387 . 1 1 138 138 PHE CG C 13 141.859 0.117 . 1 . . 1229 . A 138 PHE CG . 34088 2 388 . 1 1 138 138 PHE N N 15 124.376 0.079 . 1 . . 1153 . A 138 PHE N . 34088 2 389 . 1 1 139 139 ALA C C 13 175.477 0.148 . 1 . . 1139 . A 139 ALA C . 34088 2 390 . 1 1 139 139 ALA CA C 13 52.340 0.188 . 1 . . 1137 . A 139 ALA CA . 34088 2 391 . 1 1 139 139 ALA CB C 13 24.250 0.096 . 1 . . 1138 . A 139 ALA CB . 34088 2 392 . 1 1 139 139 ALA N N 15 122.472 0.108 . 1 . . 1119 . A 139 ALA N . 34088 2 393 . 1 1 140 140 ASN C C 13 172.605 0.126 . 1 . . 1155 . A 140 ASN C . 34088 2 394 . 1 1 140 140 ASN CA C 13 57.562 0.134 . 1 . . 643 . A 140 ASN CA . 34088 2 395 . 1 1 140 140 ASN CB C 13 39.180 0.087 . 1 . . 642 . A 140 ASN CB . 34088 2 396 . 1 1 140 140 ASN CG C 13 179.155 0.083 . 1 . . 645 . A 140 ASN CG . 34088 2 397 . 1 1 140 140 ASN N N 15 111.346 0.302 . 1 . . 644 . A 140 ASN N . 34088 2 398 . 1 1 141 141 ASP C C 13 177.664 0.102 . 1 . . 770 . A 141 ASP C . 34088 2 399 . 1 1 141 141 ASP CA C 13 56.226 0.159 . 1 . . 888 . A 141 ASP CA . 34088 2 400 . 1 1 141 141 ASP CB C 13 39.528 0.209 . 1 . . 1234 . A 141 ASP CB . 34088 2 401 . 1 1 142 142 LEU C C 13 181.344 0.138 . 1 . . 90 . A 142 LEU C . 34088 2 402 . 1 1 142 142 LEU CA C 13 58.050 0.084 . 1 . . 97 . A 142 LEU CA . 34088 2 403 . 1 1 142 142 LEU CB C 13 40.533 0.054 . 1 . . 89 . A 142 LEU CB . 34088 2 404 . 1 1 142 142 LEU CG C 13 27.422 0.057 . 1 . . 88 . A 142 LEU CG . 34088 2 405 . 1 1 142 142 LEU CD1 C 13 26.246 0.097 . 2 . . 476 . A 142 LEU CD1 . 34088 2 406 . 1 1 142 142 LEU CD2 C 13 23.548 0.078 . 2 . . 477 . A 142 LEU CD2 . 34088 2 407 . 1 1 142 142 LEU N N 15 116.424 0.459 . 1 . . 478 . A 142 LEU N . 34088 2 408 . 1 1 143 143 ASN C C 13 177.101 0.144 . 1 . . 475 . A 143 ASN C . 34088 2 409 . 1 1 143 143 ASN CA C 13 55.730 0.084 . 1 . . 473 . A 143 ASN CA . 34088 2 410 . 1 1 143 143 ASN CB C 13 37.508 0.109 . 1 . . 472 . A 143 ASN CB . 34088 2 411 . 1 1 143 143 ASN N N 15 115.754 0.231 . 1 . . 474 . A 143 ASN N . 34088 2 412 . 1 1 144 144 THR C C 13 175.196 0.093 . 1 . . 471 . A 144 THR C . 34088 2 413 . 1 1 144 144 THR CA C 13 65.722 0.068 . 1 . . 1 . A 144 THR CA . 34088 2 414 . 1 1 144 144 THR CB C 13 69.243 0.075 . 1 . . 2 . A 144 THR CB . 34088 2 415 . 1 1 144 144 THR CG2 C 13 23.572 0.098 . 1 . . 3 . A 144 THR CG2 . 34088 2 416 . 1 1 144 144 THR N N 15 116.172 0.214 . 1 . . 463 . A 144 THR N . 34088 2 417 . 1 1 145 145 THR C C 13 177.402 0.203 . 1 . . 483 . A 145 THR C . 34088 2 418 . 1 1 145 145 THR CA C 13 62.889 0.088 . 1 . . 13 . A 145 THR CA . 34088 2 419 . 1 1 145 145 THR CB C 13 69.869 0.163 . 1 . . 14 . A 145 THR CB . 34088 2 420 . 1 1 145 145 THR CG2 C 13 22.838 0.176 . 1 . . 15 . A 145 THR CG2 . 34088 2 421 . 1 1 145 145 THR N N 15 109.986 0.231 . 1 . . 464 . A 145 THR N . 34088 2 422 . 1 1 146 146 GLY C C 13 174.118 0.214 . 1 . . 375 . A 146 GLY C . 34088 2 423 . 1 1 146 146 GLY CA C 13 46.179 0.101 . 1 . . 376 . A 146 GLY CA . 34088 2 424 . 1 1 146 146 GLY N N 15 108.629 0.457 . 1 . . 377 . A 146 GLY N . 34088 2 425 . 1 1 147 147 TYR CA C 13 58.401 0.097 . 1 . . 584 . A 147 TYR CA . 34088 2 426 . 1 1 147 147 TYR CB C 13 39.349 0.147 . 1 . . 583 . A 147 TYR CB . 34088 2 427 . 1 1 147 147 TYR CG C 13 130.745 0.086 . 1 . . 690 . A 147 TYR CG . 34088 2 428 . 1 1 147 147 TYR N N 15 120.466 0.105 . 1 . . 585 . A 147 TYR N . 34088 2 429 . 1 1 148 148 ALA C C 13 179.016 0.085 . 1 . . 280 . A 148 ALA C . 34088 2 430 . 1 1 148 148 ALA CA C 13 51.362 0.115 . 1 . . 247 . A 148 ALA CA . 34088 2 431 . 1 1 148 148 ALA CB C 13 18.389 0.112 . 1 . . 246 . A 148 ALA CB . 34088 2 432 . 1 1 148 148 ALA N N 15 122.945 0.567 . 1 . . 553 . A 148 ALA N . 34088 2 433 . 1 1 149 149 ASP C C 13 176.721 0.134 . 1 . . 767 . A 149 ASP C . 34088 2 434 . 1 1 149 149 ASP CA C 13 56.890 0.112 . 1 . . 555 . A 149 ASP CA . 34088 2 435 . 1 1 149 149 ASP CB C 13 42.220 0.191 . 1 . . 554 . A 149 ASP CB . 34088 2 436 . 1 1 149 149 ASP CG C 13 180.834 0.118 . 1 . . 691 . A 149 ASP CG . 34088 2 437 . 1 1 149 149 ASP N N 15 115.774 0.354 . 1 . . 556 . A 149 ASP N . 34088 2 438 . 1 1 150 150 THR C C 13 172.763 0.125 . 1 . . 603 . A 150 THR C . 34088 2 439 . 1 1 150 150 THR CA C 13 62.474 0.107 . 1 . . 22 . A 150 THR CA . 34088 2 440 . 1 1 150 150 THR CB C 13 71.420 0.098 . 1 . . 23 . A 150 THR CB . 34088 2 441 . 1 1 150 150 THR CG2 C 13 23.576 0.169 . 1 . . 24 . A 150 THR CG2 . 34088 2 442 . 1 1 150 150 THR N N 15 118.085 0.2 . 1 . . 461 . A 150 THR N . 34088 2 443 . 1 1 151 151 ARG C C 13 174.376 0.094 . 1 . . 552 . A 151 ARG C . 34088 2 444 . 1 1 151 151 ARG CA C 13 55.037 0.107 . 1 . . 812 . A 151 ARG CA . 34088 2 445 . 1 1 151 151 ARG CB C 13 32.080 0.2 . 1 . . 457 . A 151 ARG CB . 34088 2 446 . 1 1 151 151 ARG CG C 13 26.737 0.11 . 1 . . 459 . A 151 ARG CG . 34088 2 447 . 1 1 151 151 ARG CD C 13 44.040 0.139 . 1 . . 458 . A 151 ARG CD . 34088 2 448 . 1 1 151 151 ARG CZ C 13 159.736 0.008 . 1 . . 1261 . A 151 ARG CZ . 34088 2 449 . 1 1 151 151 ARG N N 15 124.033 . . 1 . . 811 . A 151 ARG N . 34088 2 450 . 1 1 152 152 VAL C C 13 173.189 . . 1 . . 964 . A 152 VAL C . 34088 2 451 . 1 1 152 152 VAL CA C 13 59.850 0.171 . 1 . . 1217 . A 152 VAL CA . 34088 2 452 . 1 1 152 152 VAL CB C 13 35.820 0.192 . 1 . . 977 . A 152 VAL CB . 34088 2 453 . 1 1 153 153 GLU C C 13 173.561 0.082 . 1 . . 775 . A 153 GLU C . 34088 2 454 . 1 1 153 153 GLU CA C 13 54.057 0.148 . 1 . . 666 . A 153 GLU CA . 34088 2 455 . 1 1 153 153 GLU CB C 13 36.297 0.224 . 1 . . 621 . A 153 GLU CB . 34088 2 456 . 1 1 153 153 GLU CG C 13 36.923 0.093 . 1 . . 677 . A 153 GLU CG . 34088 2 457 . 1 1 153 153 GLU CD C 13 183.768 0.045 . 1 . . 1240 . A 153 GLU CD . 34088 2 458 . 1 1 153 153 GLU N N 15 127.797 . . 1 . . 962 . A 153 GLU N . 34088 2 459 . 1 1 154 154 THR C C 13 169.317 0.118 . 1 . . 481 . A 154 THR C . 34088 2 460 . 1 1 154 154 THR CA C 13 60.055 0.097 . 1 . . 28 . A 154 THR CA . 34088 2 461 . 1 1 154 154 THR CB C 13 70.106 0.104 . 1 . . 29 . A 154 THR CB . 34088 2 462 . 1 1 154 154 THR CG2 C 13 19.090 0.155 . 1 . . 30 . A 154 THR CG2 . 34088 2 463 . 1 1 154 154 THR N N 15 122.217 0.206 . 1 . . 469 . A 154 THR N . 34088 2 464 . 1 1 155 155 GLU C C 13 176.169 0.228 . 1 . . 870 . A 155 GLU C . 34088 2 465 . 1 1 155 155 GLU CA C 13 56.159 0.12 . 1 . . 619 . A 155 GLU CA . 34088 2 466 . 1 1 155 155 GLU CB C 13 31.316 0.113 . 1 . . 678 . A 155 GLU CB . 34088 2 467 . 1 1 155 155 GLU CG C 13 37.020 0.133 . 1 . . 618 . A 155 GLU CG . 34088 2 468 . 1 1 155 155 GLU CD C 13 182.221 0.168 . 1 . . 698 . A 155 GLU CD . 34088 2 469 . 1 1 155 155 GLU N N 15 123.606 0.427 . 1 . . 620 . A 155 GLU N . 34088 2 470 . 1 1 156 156 THR C C 13 171.799 0.094 . 1 . . 482 . A 156 THR C . 34088 2 471 . 1 1 156 156 THR CA C 13 60.125 0.099 . 1 . . 33 . A 156 THR CA . 34088 2 472 . 1 1 156 156 THR CB C 13 70.830 0.161 . 1 . . 32 . A 156 THR CB . 34088 2 473 . 1 1 156 156 THR CG2 C 13 20.650 0.106 . 1 . . 31 . A 156 THR CG2 . 34088 2 474 . 1 1 156 156 THR N N 15 123.494 . . 1 . . 468 . A 156 THR N . 34088 2 475 . 1 1 157 157 GLY C C 13 172.063 0.108 . 1 . . 361 . A 157 GLY C . 34088 2 476 . 1 1 157 157 GLY CA C 13 48.051 0.096 . 1 . . 362 . A 157 GLY CA . 34088 2 477 . 1 1 157 157 GLY N N 15 113.547 0.142 . 1 . . 363 . A 157 GLY N . 34088 2 478 . 1 1 158 158 LEU C C 13 175.952 0.118 . 1 . . 134 . A 158 LEU C . 34088 2 479 . 1 1 158 158 LEU CA C 13 52.933 0.125 . 1 . . 125 . A 158 LEU CA . 34088 2 480 . 1 1 158 158 LEU CB C 13 46.853 0.134 . 1 . . 113 . A 158 LEU CB . 34088 2 481 . 1 1 158 158 LEU CG C 13 27.951 0.08 . 1 . . 112 . A 158 LEU CG . 34088 2 482 . 1 1 158 158 LEU CD1 C 13 24.326 0.09 . 1 . . 511 . A 158 LEU CD1 . 34088 2 483 . 1 1 158 158 LEU N N 15 117.779 0.394 . 1 . . 490 . A 158 LEU N . 34088 2 484 . 1 1 159 159 GLN C C 13 174.788 0.124 . 1 . . 772 . A 159 GLN C . 34088 2 485 . 1 1 159 159 GLN CA C 13 54.232 0.105 . 1 . . 652 . A 159 GLN CA . 34088 2 486 . 1 1 159 159 GLN CB C 13 33.370 0.145 . 1 . . 653 . A 159 GLN CB . 34088 2 487 . 1 1 160 160 TYR C C 13 174.472 . . 1 . . 909 . A 160 TYR C . 34088 2 488 . 1 1 160 160 TYR CA C 13 56.643 0.059 . 1 . . 339 . A 160 TYR CA . 34088 2 489 . 1 1 160 160 TYR CB C 13 42.428 0.111 . 1 . . 338 . A 160 TYR CB . 34088 2 490 . 1 1 160 160 TYR CG C 13 128.863 0.123 . 1 . . 341 . A 160 TYR CG . 34088 2 491 . 1 1 160 160 TYR CE1 C 13 118.273 0.095 . 1 . . 1241 . A 160 TYR CE1 . 34088 2 492 . 1 1 160 160 TYR CE2 C 13 118.273 0.095 . 1 . . 1241 . A 160 TYR CE2 . 34088 2 493 . 1 1 160 160 TYR N N 15 131.117 0.134 . 1 . . 340 . A 160 TYR N . 34088 2 494 . 1 1 161 161 THR C C 13 174.113 0.082 . 1 . . 570 . A 161 THR C . 34088 2 495 . 1 1 161 161 THR CA C 13 63.238 0.12 . 1 . . 11 . A 161 THR CA . 34088 2 496 . 1 1 161 161 THR CB C 13 70.091 0.082 . 1 . . 12 . A 161 THR CB . 34088 2 497 . 1 1 161 161 THR CG2 C 13 22.156 0.081 . 1 . . 10 . A 161 THR CG2 . 34088 2 498 . 1 1 161 161 THR N N 15 125.224 0.394 . 1 . . 462 . A 161 THR N . 34088 2 499 . 1 1 162 162 PHE C C 13 176.248 0.161 . 1 . . 616 . A 162 PHE C . 34088 2 500 . 1 1 162 162 PHE CA C 13 61.400 0.076 . 1 . . 335 . A 162 PHE CA . 34088 2 501 . 1 1 162 162 PHE CB C 13 39.550 0.229 . 1 . . 334 . A 162 PHE CB . 34088 2 502 . 1 1 162 162 PHE CG C 13 140.971 0.128 . 1 . . 337 . A 162 PHE CG . 34088 2 503 . 1 1 162 162 PHE N N 15 126.310 0.38 . 1 . . 336 . A 162 PHE N . 34088 2 504 . 1 1 163 163 ASN C C 13 173.808 0.064 . 1 . . 617 . A 163 ASN C . 34088 2 505 . 1 1 163 163 ASN CA C 13 52.753 0.094 . 1 . . 614 . A 163 ASN CA . 34088 2 506 . 1 1 163 163 ASN CB C 13 39.376 0.157 . 1 . . 613 . A 163 ASN CB . 34088 2 507 . 1 1 163 163 ASN N N 15 110.824 0.327 . 1 . . 615 . A 163 ASN N . 34088 2 508 . 1 1 164 164 GLU C C 13 176.583 0.141 . 1 . . 611 . A 164 GLU C . 34088 2 509 . 1 1 164 164 GLU CA C 13 59.342 0.101 . 1 . . 567 . A 164 GLU CA . 34088 2 510 . 1 1 164 164 GLU CB C 13 29.824 0.115 . 1 . . 569 . A 164 GLU CB . 34088 2 511 . 1 1 164 164 GLU CG C 13 36.984 0.13 . 1 . . 566 . A 164 GLU CG . 34088 2 512 . 1 1 164 164 GLU N N 15 114.477 0.319 . 1 . . 568 . A 164 GLU N . 34088 2 513 . 1 1 165 165 THR C C 13 173.962 0.084 . 1 . . 612 . A 165 THR C . 34088 2 514 . 1 1 165 165 THR CA C 13 64.572 0.099 . 1 . . 4 . A 165 THR CA . 34088 2 515 . 1 1 165 165 THR CB C 13 70.362 0.122 . 1 . . 5 . A 165 THR CB . 34088 2 516 . 1 1 165 165 THR CG2 C 13 22.800 0.071 . 1 . . 6 . A 165 THR CG2 . 34088 2 517 . 1 1 165 165 THR N N 15 115.757 0.482 . 1 . . 1212 . A 165 THR N . 34088 2 518 . 1 1 166 166 VAL C C 13 173.898 0.146 . 1 . . 563 . A 166 VAL C . 34088 2 519 . 1 1 166 166 VAL CA C 13 63.130 0.093 . 1 . . 1385 . A 166 VAL CA . 34088 2 520 . 1 1 166 166 VAL CB C 13 35.392 0.14 . 1 . . 560 . A 166 VAL CB . 34088 2 521 . 1 1 166 166 VAL CG1 C 13 21.227 0.12 . 1 . . 564 . A 166 VAL CG1 . 34088 2 522 . 1 1 166 166 VAL N N 15 120.180 0.393 . 1 . . 561 . A 166 VAL N . 34088 2 523 . 1 1 167 167 ALA C C 13 172.844 0.117 . 1 . . 269 . A 167 ALA C . 34088 2 524 . 1 1 167 167 ALA CA C 13 50.999 0.092 . 1 . . 253 . A 167 ALA CA . 34088 2 525 . 1 1 167 167 ALA CB C 13 23.457 0.107 . 1 . . 252 . A 167 ALA CB . 34088 2 526 . 1 1 167 167 ALA N N 15 128.306 0.144 . 1 . . 263 . A 167 ALA N . 34088 2 527 . 1 1 168 168 LEU C C 13 175.622 0.042 . 1 . . 133 . A 168 LEU C . 34088 2 528 . 1 1 168 168 LEU CA C 13 54.209 0.101 . 1 . . 122 . A 168 LEU CA . 34088 2 529 . 1 1 168 168 LEU CB C 13 48.282 0.11 . 1 . . 121 . A 168 LEU CB . 34088 2 530 . 1 1 168 168 LEU CG C 13 28.700 0.072 . 1 . . 120 . A 168 LEU CG . 34088 2 531 . 1 1 168 168 LEU CD1 C 13 23.955 0.091 . 2 . . 514 . A 168 LEU CD1 . 34088 2 532 . 1 1 168 168 LEU CD2 C 13 27.706 0.204 . 2 . . 586 . A 168 LEU CD2 . 34088 2 533 . 1 1 168 168 LEU N N 15 116.690 0.339 . 1 . . 587 . A 168 LEU N . 34088 2 534 . 1 1 169 169 ARG C C 13 175.719 0.096 . 1 . . 588 . A 169 ARG C . 34088 2 535 . 1 1 169 169 ARG CA C 13 54.867 0.094 . 1 . . 454 . A 169 ARG CA . 34088 2 536 . 1 1 169 169 ARG CB C 13 34.738 0.105 . 1 . . 456 . A 169 ARG CB . 34088 2 537 . 1 1 169 169 ARG CG C 13 27.756 0.12 . 1 . . 453 . A 169 ARG CG . 34088 2 538 . 1 1 169 169 ARG CD C 13 44.233 0.069 . 1 . . 455 . A 169 ARG CD . 34088 2 539 . 1 1 169 169 ARG CZ C 13 159.667 0.097 . 1 . . 700 . A 169 ARG CZ . 34088 2 540 . 1 1 169 169 ARG N N 15 125.004 0.279 . 1 . . 589 . A 169 ARG N . 34088 2 541 . 1 1 170 170 VAL C C 13 172.941 0.084 . 1 . . 562 . A 170 VAL C . 34088 2 542 . 1 1 170 170 VAL CA C 13 63.148 0.069 . 1 . . 558 . A 170 VAL CA . 34088 2 543 . 1 1 170 170 VAL CB C 13 34.697 0.072 . 1 . . 557 . A 170 VAL CB . 34088 2 544 . 1 1 170 170 VAL CG1 C 13 21.920 0.091 . 1 . . 565 . A 170 VAL CG1 . 34088 2 545 . 1 1 170 170 VAL N N 15 122.102 0.183 . 1 . . 559 . A 170 VAL N . 34088 2 546 . 1 1 171 171 ASN C C 13 175.204 . . 1 . . 1264 . A 171 ASN C . 34088 2 547 . 1 1 171 171 ASN CA C 13 51.217 0.058 . 1 . . 945 . A 171 ASN CA . 34088 2 548 . 1 1 171 171 ASN CB C 13 43.029 0.185 . 1 . . 943 . A 171 ASN CB . 34088 2 549 . 1 1 171 171 ASN N N 15 121.296 0.154 . 1 . . 944 . A 171 ASN N . 34088 2 550 . 1 1 172 172 TYR CA C 13 57.426 0.148 . 1 . . 861 . A 172 TYR CA . 34088 2 551 . 1 1 172 172 TYR CB C 13 42.073 0.216 . 1 . . 947 . A 172 TYR CB . 34088 2 552 . 1 1 172 172 TYR N N 15 121.857 . . 1 . . 1160 . A 172 TYR N . 34088 2 553 . 1 1 173 173 TYR C C 13 172.018 0.081 . 1 . . 939 . A 173 TYR C . 34088 2 554 . 1 1 173 173 TYR CA C 13 55.806 0.137 . 1 . . 937 . A 173 TYR CA . 34088 2 555 . 1 1 173 173 TYR CB C 13 42.710 0.163 . 1 . . 940 . A 173 TYR CB . 34088 2 556 . 1 1 173 173 TYR CD1 C 13 132.878 . . 1 . . 941 . A 173 TYR CD1 . 34088 2 557 . 1 1 173 173 TYR CD2 C 13 132.878 . . 1 . . 941 . A 173 TYR CD2 . 34088 2 558 . 1 1 174 174 LEU C C 13 173.916 0.104 . 1 . . 130 . A 174 LEU C . 34088 2 559 . 1 1 174 174 LEU CA C 13 52.662 0.1 . 1 . . 109 . A 174 LEU CA . 34088 2 560 . 1 1 174 174 LEU CB C 13 46.118 0.099 . 1 . . 108 . A 174 LEU CB . 34088 2 561 . 1 1 174 174 LEU CG C 13 28.473 0.055 . 1 . . 107 . A 174 LEU CG . 34088 2 562 . 1 1 174 174 LEU CD1 C 13 24.199 0.049 . 1 . . 509 . A 174 LEU CD1 . 34088 2 563 . 1 1 174 174 LEU N N 15 126.203 0.24 . 1 . . 491 . A 174 LEU N . 34088 2 564 . 1 1 194 194 ILE CA C 13 59.348 0.155 . 1 . . 1215 . A 194 ILE CA . 34088 2 565 . 1 1 194 194 ILE CB C 13 40.365 0.109 . 1 . . 959 . A 194 ILE CB . 34088 2 566 . 1 1 194 194 ILE CG1 C 13 27.593 0.079 . 1 . . 206 . A 194 ILE CG1 . 34088 2 567 . 1 1 194 194 ILE CG2 C 13 17.936 0.077 . 1 . . 208 . A 194 ILE CG2 . 34088 2 568 . 1 1 194 194 ILE CD1 C 13 13.343 0.08 . 1 . . 207 . A 194 ILE CD1 . 34088 2 569 . 1 1 195 195 ARG C C 13 173.457 0.095 . 1 . . 548 . A 195 ARG C . 34088 2 570 . 1 1 195 195 ARG CA C 13 55.101 0.073 . 1 . . 451 . A 195 ARG CA . 34088 2 571 . 1 1 195 195 ARG CB C 13 33.996 0.08 . 1 . . 452 . A 195 ARG CB . 34088 2 572 . 1 1 195 195 ARG CG C 13 28.617 0.064 . 1 . . 450 . A 195 ARG CG . 34088 2 573 . 1 1 195 195 ARG CD C 13 44.829 0.08 . 1 . . 1167 . A 195 ARG CD . 34088 2 574 . 1 1 195 195 ARG CZ C 13 159.720 . . 1 . . 1258 . A 195 ARG CZ . 34088 2 575 . 1 1 196 196 ALA C C 13 175.489 0.139 . 1 . . 272 . A 196 ALA C . 34088 2 576 . 1 1 196 196 ALA CA C 13 49.885 0.093 . 1 . . 245 . A 196 ALA CA . 34088 2 577 . 1 1 196 196 ALA CB C 13 22.196 0.087 . 1 . . 244 . A 196 ALA CB . 34088 2 578 . 1 1 196 196 ALA N N 15 124.169 0.361 . 1 . . 258 . A 196 ALA N . 34088 2 579 . 1 1 197 197 TYR C C 13 174.701 0.15 . 1 . . 496 . A 197 TYR C . 34088 2 580 . 1 1 197 197 TYR CA C 13 56.171 0.069 . 1 . . 296 . A 197 TYR CA . 34088 2 581 . 1 1 197 197 TYR CB C 13 43.341 0.103 . 1 . . 295 . A 197 TYR CB . 34088 2 582 . 1 1 197 197 TYR CG C 13 129.016 0.082 . 1 . . 298 . A 197 TYR CG . 34088 2 583 . 1 1 197 197 TYR CE1 C 13 119.609 0.153 . 1 . . 685 . A 197 TYR CE1 . 34088 2 584 . 1 1 197 197 TYR CE2 C 13 119.609 0.153 . 1 . . 685 . A 197 TYR CE2 . 34088 2 585 . 1 1 197 197 TYR N N 15 117.428 0.165 . 1 . . 297 . A 197 TYR N . 34088 2 586 . 1 1 198 198 LEU C C 13 171.113 0.084 . 1 . . 81 . A 198 LEU C . 34088 2 587 . 1 1 198 198 LEU CA C 13 51.718 0.08 . 1 . . 102 . A 198 LEU CA . 34088 2 588 . 1 1 198 198 LEU CB C 13 45.278 0.081 . 1 . . 80 . A 198 LEU CB . 34088 2 589 . 1 1 198 198 LEU CG C 13 27.939 0.069 . 1 . . 79 . A 198 LEU CG . 34088 2 590 . 1 1 198 198 LEU CD1 C 13 26.096 0.197 . 1 . . 495 . A 198 LEU CD1 . 34088 2 591 . 1 1 198 198 LEU N N 15 123.388 0.162 . 1 . . 494 . A 198 LEU N . 34088 2 592 . 1 1 199 199 PRO C C 13 177.551 0.105 . 1 . . 488 . A 199 PRO C . 34088 2 593 . 1 1 199 199 PRO CA C 13 64.538 0.09 . 1 . . 51 . A 199 PRO CA . 34088 2 594 . 1 1 199 199 PRO CB C 13 32.445 0.068 . 1 . . 49 . A 199 PRO CB . 34088 2 595 . 1 1 199 199 PRO CG C 13 28.467 0.064 . 1 . . 484 . A 199 PRO CG . 34088 2 596 . 1 1 199 199 PRO CD C 13 49.832 0.062 . 1 . . 50 . A 199 PRO CD . 34088 2 597 . 1 1 199 199 PRO N N 15 134.465 0.41 . 1 . . 73 . A 199 PRO N . 34088 2 598 . 1 1 200 200 LEU C C 13 179.143 0.092 . 1 . . 86 . A 200 LEU C . 34088 2 599 . 1 1 200 200 LEU CA C 13 53.277 0.072 . 1 . . 791 . A 200 LEU CA . 34088 2 600 . 1 1 200 200 LEU CB C 13 43.973 0.138 . 1 . . 789 . A 200 LEU CB . 34088 2 601 . 1 1 200 200 LEU CG C 13 26.733 0.067 . 1 . . 85 . A 200 LEU CG . 34088 2 602 . 1 1 200 200 LEU N N 15 126.143 0.563 . 1 . . 788 . A 200 LEU N . 34088 2 603 . 1 1 201 201 THR C C 13 174.021 0.075 . 1 . . 493 . A 201 THR C . 34088 2 604 . 1 1 201 201 THR CA C 13 61.943 0.089 . 1 . . 16 . A 201 THR CA . 34088 2 605 . 1 1 201 201 THR CB C 13 70.242 0.078 . 1 . . 17 . A 201 THR CB . 34088 2 606 . 1 1 201 201 THR CG2 C 13 21.991 0.057 . 1 . . 18 . A 201 THR CG2 . 34088 2 607 . 1 1 201 201 THR N N 15 122.151 0.152 . 1 . . 135 . A 201 THR N . 34088 2 608 . 1 1 202 202 LEU C C 13 176.405 0.089 . 1 . . 96 . A 202 LEU C . 34088 2 609 . 1 1 202 202 LEU CA C 13 52.375 0.067 . 1 . . 99 . A 202 LEU CA . 34088 2 610 . 1 1 202 202 LEU CB C 13 43.465 0.117 . 1 . . 95 . A 202 LEU CB . 34088 2 611 . 1 1 202 202 LEU CG C 13 26.844 0.075 . 1 . . 94 . A 202 LEU CG . 34088 2 612 . 1 1 202 202 LEU CD1 C 13 25.339 0.062 . 1 . . 492 . A 202 LEU CD1 . 34088 2 613 . 1 1 202 202 LEU N N 15 127.745 0.272 . 1 . . 489 . A 202 LEU N . 34088 2 614 . 1 1 203 203 GLY C C 13 176.036 0.215 . 1 . . 364 . A 203 GLY C . 34088 2 615 . 1 1 203 203 GLY CA C 13 47.591 0.081 . 1 . . 365 . A 203 GLY CA . 34088 2 616 . 1 1 203 203 GLY N N 15 111.900 0.105 . 1 . . 366 . A 203 GLY N . 34088 2 617 . 1 1 204 204 ASN C C 13 174.432 . . 1 . . 1251 . A 204 ASN C . 34088 2 618 . 1 1 204 204 ASN CA C 13 54.746 0.105 . 1 . . 703 . A 204 ASN CA . 34088 2 619 . 1 1 204 204 ASN CB C 13 39.282 0.102 . 1 . . 702 . A 204 ASN CB . 34088 2 620 . 1 1 204 204 ASN N N 15 126.158 0.206 . 1 . . 1174 . A 204 ASN N . 34088 2 621 . 1 1 205 205 HIS C C 13 176.140 0.164 . 1 . . 186 . A 205 HIS C . 34088 2 622 . 1 1 205 205 HIS CA C 13 55.828 0.072 . 1 . . 177 . A 205 HIS CA . 34088 2 623 . 1 1 205 205 HIS CB C 13 33.321 0.107 . 1 . . 176 . A 205 HIS CB . 34088 2 624 . 1 1 205 205 HIS CG C 13 137.334 0.124 . 1 . . 179 . A 205 HIS CG . 34088 2 625 . 1 1 205 205 HIS CD2 C 13 120.814 0.131 . 1 . . 178 . A 205 HIS CD2 . 34088 2 626 . 1 1 205 205 HIS CE1 C 13 137.723 0.272 . 1 . . 180 . A 205 HIS CE1 . 34088 2 627 . 1 1 205 205 HIS N N 15 121.348 0.399 . 1 . . 353 . A 205 HIS N . 34088 2 628 . 1 1 205 205 HIS ND1 N 15 166.717 0.323 . 1 . . 355 . A 205 HIS ND1 . 34088 2 629 . 1 1 206 206 SER C C 13 173.107 0.029 . 1 . . 972 . A 206 SER C . 34088 2 630 . 1 1 206 206 SER CA C 13 57.812 0.101 . 1 . . 412 . A 206 SER CA . 34088 2 631 . 1 1 206 206 SER CB C 13 64.962 0.084 . 1 . . 411 . A 206 SER CB . 34088 2 632 . 1 1 206 206 SER N N 15 121.059 0.338 . 1 . . 413 . A 206 SER N . 34088 2 633 . 1 1 207 207 VAL CA C 13 61.308 0.074 . 1 . . 743 . A 207 VAL CA . 34088 2 634 . 1 1 207 207 VAL CB C 13 35.868 0.077 . 1 . . 1218 . A 207 VAL CB . 34088 2 635 . 1 1 207 207 VAL N N 15 123.804 . . 1 . . 912 . A 207 VAL N . 34088 2 636 . 1 1 208 208 THR C C 13 173.576 0.089 . 1 . . 680 . A 208 THR C . 34088 2 637 . 1 1 208 208 THR CA C 13 59.431 0.103 . 1 . . 35 . A 208 THR CA . 34088 2 638 . 1 1 208 208 THR CB C 13 71.373 0.1 . 1 . . 36 . A 208 THR CB . 34088 2 639 . 1 1 208 208 THR CG2 C 13 23.911 0.084 . 1 . . 34 . A 208 THR CG2 . 34088 2 640 . 1 1 208 208 THR N N 15 121.679 0.14 . 1 . . 467 . A 208 THR N . 34088 2 641 . 1 1 209 209 PRO C C 13 175.955 0.084 . 1 . . 598 . A 209 PRO C . 34088 2 642 . 1 1 209 209 PRO CA C 13 62.405 0.133 . 1 . . 56 . A 209 PRO CA . 34088 2 643 . 1 1 209 209 PRO CB C 13 33.174 0.131 . 1 . . 54 . A 209 PRO CB . 34088 2 644 . 1 1 209 209 PRO CG C 13 28.284 0.091 . 1 . . 499 . A 209 PRO CG . 34088 2 645 . 1 1 209 209 PRO CD C 13 51.179 0.052 . 1 . . 55 . A 209 PRO CD . 34088 2 646 . 1 1 209 209 PRO N N 15 141.204 0.192 . 1 . . 500 . A 209 PRO N . 34088 2 647 . 1 1 210 210 TYR CA C 13 57.646 0.41 . 1 . . 595 . A 210 TYR CA . 34088 2 648 . 1 1 210 210 TYR CB C 13 42.673 0.166 . 1 . . 594 . A 210 TYR CB . 34088 2 649 . 1 1 210 210 TYR CG C 13 130.734 0.051 . 1 . . 597 . A 210 TYR CG . 34088 2 650 . 1 1 210 210 TYR N N 15 118.571 0.303 . 1 . . 596 . A 210 TYR N . 34088 2 651 . 1 1 211 211 THR CA C 13 59.393 0.118 . 1 . . 39 . A 211 THR CA . 34088 2 652 . 1 1 211 211 THR CB C 13 71.336 0.146 . 1 . . 38 . A 211 THR CB . 34088 2 653 . 1 1 211 211 THR CG2 C 13 19.649 0.163 . 1 . . 37 . A 211 THR CG2 . 34088 2 654 . 1 1 211 211 THR N N 15 111.777 0.06 . 1 . . 752 . A 211 THR N . 34088 2 655 . 1 1 237 237 VAL CA C 13 60.601 0.133 . 1 . . 1100 . A 237 VAL CA . 34088 2 656 . 1 1 238 238 GLY C C 13 170.511 0.002 . 1 . . 886 . A 238 GLY C . 34088 2 657 . 1 1 238 238 GLY CA C 13 46.122 0.008 . 1 . . 884 . A 238 GLY CA . 34088 2 658 . 1 1 238 238 GLY N N 15 110.004 0.746 . 1 . . 883 . A 238 GLY N . 34088 2 659 . 1 1 239 239 LEU C C 13 174.264 0.17 . 1 . . 537 . A 239 LEU C . 34088 2 660 . 1 1 239 239 LEU CA C 13 55.125 0.051 . 1 . . 127 . A 239 LEU CA . 34088 2 661 . 1 1 239 239 LEU CB C 13 47.107 0.069 . 1 . . 115 . A 239 LEU CB . 34088 2 662 . 1 1 239 239 LEU CG C 13 27.838 0.055 . 1 . . 114 . A 239 LEU CG . 34088 2 663 . 1 1 239 239 LEU CD1 C 13 26.725 0.066 . 1 . . 1270 . A 239 LEU CD1 . 34088 2 664 . 1 1 240 240 PHE CA C 13 57.101 0.134 . 1 . . 1231 . A 240 PHE CA . 34088 2 665 . 1 1 240 240 PHE CB C 13 42.627 . . 1 . . 1233 . A 240 PHE CB . 34088 2 666 . 1 1 240 240 PHE CG C 13 140.005 0.052 . 1 . . 1232 . A 240 PHE CG . 34088 2 667 . 1 1 240 240 PHE N N 15 123.519 . . 1 . . 1230 . A 240 PHE N . 34088 2 668 . 1 1 241 241 TYR CA C 13 56.784 0.044 . 1 . . 910 . A 241 TYR CA . 34088 2 669 . 1 1 241 241 TYR CB C 13 43.193 0.031 . 1 . . 911 . A 241 TYR CB . 34088 2 670 . 1 1 241 241 TYR CG C 13 128.367 0.214 . 1 . . 343 . A 241 TYR CG . 34088 2 671 . 1 1 241 241 TYR N N 15 130.400 0.242 . 1 . . 342 . A 241 TYR N . 34088 2 672 . 1 1 242 242 GLY C C 13 170.863 0.088 . 1 . . 869 . A 242 GLY C . 34088 2 673 . 1 1 242 242 GLY CA C 13 44.482 0.14 . 1 . . 389 . A 242 GLY CA . 34088 2 674 . 1 1 242 242 GLY N N 15 113.671 0.255 . 1 . . 390 . A 242 GLY N . 34088 2 675 . 1 1 243 243 TYR CA C 13 58.266 0.108 . 1 . . 600 . A 243 TYR CA . 34088 2 676 . 1 1 243 243 TYR CB C 13 42.488 0.093 . 1 . . 601 . A 243 TYR CB . 34088 2 677 . 1 1 243 243 TYR CG C 13 130.771 0.075 . 1 . . 602 . A 243 TYR CG . 34088 2 678 . 1 1 243 243 TYR CE1 C 13 117.783 0.08 . 1 . . 1242 . A 243 TYR CE1 . 34088 2 679 . 1 1 243 243 TYR CE2 C 13 117.783 0.08 . 1 . . 1242 . A 243 TYR CE2 . 34088 2 680 . 1 1 243 243 TYR N N 15 118.526 0.233 . 1 . . 599 . A 243 TYR N . 34088 2 681 . 1 1 244 244 ASP CA C 13 52.770 0.248 . 1 . . 814 . A 244 ASP CA . 34088 2 682 . 1 1 244 244 ASP CB C 13 42.859 0.139 . 1 . . 850 . A 244 ASP CB . 34088 2 683 . 1 1 245 245 PHE CA C 13 60.541 0.051 . 1 . . 324 . A 245 PHE CA . 34088 2 684 . 1 1 245 245 PHE CB C 13 39.228 0.075 . 1 . . 325 . A 245 PHE CB . 34088 2 685 . 1 1 245 245 PHE CG C 13 142.322 0.141 . 1 . . 326 . A 245 PHE CG . 34088 2 686 . 1 1 245 245 PHE CE1 C 13 131.577 0.14 . 1 . . 1285 . A 245 PHE CE1 . 34088 2 687 . 1 1 245 245 PHE CE2 C 13 131.577 0.14 . 1 . . 1285 . A 245 PHE CE2 . 34088 2 688 . 1 1 245 245 PHE N N 15 120.810 0.132 . 1 . . 323 . A 245 PHE N . 34088 2 689 . 1 1 249 249 LEU C C 13 175.752 0.243 . 1 . . 683 . A 249 LEU C . 34088 2 690 . 1 1 249 249 LEU CA C 13 55.178 0.016 . 1 . . 105 . A 249 LEU CA . 34088 2 691 . 1 1 249 249 LEU CB C 13 45.136 0.127 . 1 . . 104 . A 249 LEU CB . 34088 2 692 . 1 1 249 249 LEU CG C 13 28.058 0.002 . 1 . . 103 . A 249 LEU CG . 34088 2 693 . 1 1 249 249 LEU CD1 C 13 26.660 . . 1 . . 1272 . A 249 LEU CD1 . 34088 2 694 . 1 1 250 250 SER C C 13 173.035 0.157 . 1 . . 540 . A 250 SER C . 34088 2 695 . 1 1 250 250 SER CA C 13 57.269 0.314 . 1 . . 523 . A 250 SER CA . 34088 2 696 . 1 1 250 250 SER CB C 13 68.158 0.48 . 1 . . 524 . A 250 SER CB . 34088 2 697 . 1 1 251 251 VAL C C 13 175.345 0.166 . 1 . . 541 . A 251 VAL C . 34088 2 698 . 1 1 251 251 VAL CA C 13 59.227 0.053 . 1 . . 526 . A 251 VAL CA . 34088 2 699 . 1 1 251 251 VAL CB C 13 37.191 0.087 . 1 . . 525 . A 251 VAL CB . 34088 2 700 . 1 1 251 251 VAL CG1 C 13 20.154 . . 1 . . 708 . A 251 VAL CG1 . 34088 2 701 . 1 1 251 251 VAL N N 15 113.974 0.391 . 1 . . 527 . A 251 VAL N . 34088 2 702 . 1 1 252 252 SER C C 13 172.875 0.129 . 1 . . 538 . A 252 SER C . 34088 2 703 . 1 1 252 252 SER CA C 13 57.093 0.163 . 1 . . 409 . A 252 SER CA . 34088 2 704 . 1 1 252 252 SER CB C 13 67.671 0.294 . 1 . . 408 . A 252 SER CB . 34088 2 705 . 1 1 252 252 SER N N 15 119.401 0.239 . 1 . . 410 . A 252 SER N . 34088 2 706 . 1 1 253 253 LEU C C 13 175.713 0.088 . 1 . . 132 . A 253 LEU C . 34088 2 707 . 1 1 253 253 LEU CA C 13 54.556 0.16 . 1 . . 123 . A 253 LEU CA . 34088 2 708 . 1 1 253 253 LEU CB C 13 47.617 0.203 . 1 . . 117 . A 253 LEU CB . 34088 2 709 . 1 1 253 253 LEU CG C 13 28.540 0.117 . 1 . . 116 . A 253 LEU CG . 34088 2 710 . 1 1 253 253 LEU CD1 C 13 25.379 0.057 . 2 . . 512 . A 253 LEU CD1 . 34088 2 711 . 1 1 253 253 LEU CD2 C 13 27.090 . . 2 . . 1271 . A 253 LEU CD2 . 34088 2 712 . 1 1 253 253 LEU N N 15 121.373 0.217 . 1 . . 539 . A 253 LEU N . 34088 2 713 . 1 1 272 272 TYR C C 13 172.085 0.129 . 1 . . 634 . A 272 TYR C . 34088 2 714 . 1 1 272 272 TYR CB C 13 42.026 0.058 . 1 . . 633 . A 272 TYR CB . 34088 2 715 . 1 1 273 273 ALA C C 13 175.534 0.149 . 1 . . 631 . A 273 ALA C . 34088 2 716 . 1 1 273 273 ALA CA C 13 51.430 0.11 . 1 . . 275 . A 273 ALA CA . 34088 2 717 . 1 1 273 273 ALA CB C 13 24.185 0.154 . 1 . . 274 . A 273 ALA CB . 34088 2 718 . 1 1 273 273 ALA N N 15 127.632 0.101 . 1 . . 276 . A 273 ALA N . 34088 2 719 . 1 1 274 274 GLY C C 13 172.772 0.086 . 1 . . 378 . A 274 GLY C . 34088 2 720 . 1 1 274 274 GLY CA C 13 46.443 0.168 . 1 . . 379 . A 274 GLY CA . 34088 2 721 . 1 1 274 274 GLY N N 15 105.314 0.327 . 1 . . 380 . A 274 GLY N . 34088 2 722 . 1 1 275 275 VAL C C 13 173.528 . . 1 . . 637 . A 275 VAL C . 34088 2 723 . 1 1 275 275 VAL CA C 13 59.699 0.098 . 1 . . 636 . A 275 VAL CA . 34088 2 724 . 1 1 275 275 VAL CB C 13 36.094 0.079 . 1 . . 1132 . A 275 VAL CB . 34088 2 725 . 1 1 275 275 VAL CG1 C 13 21.893 0.148 . 1 . . 638 . A 275 VAL CG1 . 34088 2 726 . 1 1 275 275 VAL N N 15 119.266 0.016 . 1 . . 635 . A 275 VAL N . 34088 2 727 . 1 1 276 276 GLY C C 13 171.990 0.064 . 1 . . 1159 . A 276 GLY C . 34088 2 728 . 1 1 276 276 GLY CA C 13 46.144 0.115 . 1 . . 370 . A 276 GLY CA . 34088 2 729 . 1 1 276 276 GLY N N 15 111.759 0.14 . 1 . . 371 . A 276 GLY N . 34088 2 730 . 1 1 277 277 VAL CA C 13 60.033 0.063 . 1 . . 1208 . A 277 VAL CA . 34088 2 731 . 1 1 277 277 VAL CB C 13 36.286 0.066 . 1 . . 1209 . A 277 VAL CB . 34088 2 732 . 1 1 278 278 ASN C C 13 172.954 . . 1 . . 1150 . A 278 ASN C . 34088 2 733 . 1 1 278 278 ASN CA C 13 53.385 0.115 . 1 . . 1200 . A 278 ASN CA . 34088 2 734 . 1 1 278 278 ASN CB C 13 44.925 0.177 . 1 . . 1201 . A 278 ASN CB . 34088 2 735 . 1 1 278 278 ASN CG C 13 178.105 . . 1 . . 1283 . A 278 ASN CG . 34088 2 736 . 1 1 279 279 TYR CA C 13 57.010 0.206 . 1 . . 1210 . A 279 TYR CA . 34088 2 737 . 1 1 279 279 TYR CB C 13 42.201 0.022 . 1 . . 1211 . A 279 TYR CB . 34088 2 738 . 1 1 280 280 SER C C 13 173.890 . . 1 . . 1221 . A 280 SER C . 34088 2 739 . 1 1 280 280 SER CA C 13 56.492 0.127 . 1 . . 407 . A 280 SER CA . 34088 2 740 . 1 1 280 280 SER CB C 13 66.275 0.094 . 1 . . 406 . A 280 SER CB . 34088 2 741 . 1 1 280 280 SER N N 15 123.984 0.478 . 1 . . 1223 . A 280 SER N . 34088 2 742 . 1 1 281 281 PHE CA C 13 58.571 0.162 . 1 . . 1248 . A 281 PHE CA . 34088 2 743 . 1 1 281 281 PHE CG C 13 141.025 0.097 . 1 . . 1249 . A 281 PHE CG . 34088 2 744 . 1 1 281 281 PHE N N 15 127.445 . . 1 . . 1250 . A 281 PHE N . 34088 2 stop_ save_ save_assigned_chemical_shifts_3 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_3 _Assigned_chem_shift_list.Entry_ID 34088 _Assigned_chem_shift_list.ID 3 _Assigned_chem_shift_list.Sample_condition_list_ID 3 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_3 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details ; Shift list corresponding to the shifts found doing a back-bone walk. List includes H, N, CA, CB and CO chemical shifts. As indicated, the sample used was deuterated and back-exchanged. Therefore an isotope shift is present compared to the shifts in shift list 2. This isotope shift is most pronounced in the CB chemical shifts. ; _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 (H)N(HH)NH RFDR 2ms' . . . 34088 3 2 '3D (H)NHH RFDR 2ms' . . . 34088 3 3 '2D 13C-13C DARR 200ms' . . . 34088 3 4 '2D 13C-13C DARR 400ms' . . . 34088 3 5 '2D 13C-13C DARR 200ms' . . . 34088 3 6 '2D 13C-13C DARR 400ms' . . . 34088 3 7 '2D 13C-13C DARR 400ms' . . . 34088 3 8 '2D 13C-13C DARR 150ms' . . . 34088 3 9 '2D 13C-13C DARR 150ms' . . . 34088 3 10 '2D 13C-13C DARR 400ms' . . . 34088 3 11 '2D 13C-13C DARR 150ms' . . . 34088 3 12 '2D 13C-13C DARR 400ms' . . . 34088 3 13 '2D 13C-13C DARR 500ms' . . . 34088 3 14 '3D (H)CANH' . . . 34088 3 15 '3D (H)CANH' . . . 34088 3 16 '3D (HCO)CA(CO)NH' . . . 34088 3 17 '3D (HCA)CB(CA)NH' . . . 34088 3 18 '3D (HCA)CBCA(CO)NH' . . . 34088 3 19 '3D (H)CONH' . . . 34088 3 20 '3D (H)CO(CA)NH' . . . 34088 3 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.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 8 8 HIS H H 1 8.790 . . 1 . . 1220 . A 8 HIS H . 34088 3 2 . 1 1 8 8 HIS C C 13 174.505 . . 1 . . 1253 . A 8 HIS C . 34088 3 3 . 1 1 8 8 HIS CA C 13 55.008 0.197 . 1 . . 168 . A 8 HIS CA . 34088 3 4 . 1 1 8 8 HIS N N 15 118.559 0.05 . 1 . . 1219 . A 8 HIS N . 34088 3 5 . 1 1 9 9 PHE H H 1 9.295 0.033 . 1 . . 860 . A 9 PHE H . 34088 3 6 . 1 1 9 9 PHE C C 13 174.384 0.067 . 1 . . 1252 . A 9 PHE C . 34088 3 7 . 1 1 9 9 PHE CA C 13 57.316 0.081 . 1 . . 1204 . A 9 PHE CA . 34088 3 8 . 1 1 9 9 PHE CB C 13 43.018 . . 1 . . 1205 . A 9 PHE CB . 34088 3 9 . 1 1 9 9 PHE N N 15 123.478 0.106 . 1 . . 1227 . A 9 PHE N . 34088 3 10 . 1 1 10 10 ASN H H 1 8.687 0.025 . 1 . . 1008 . A 10 ASN H . 34088 3 11 . 1 1 10 10 ASN HD21 H 1 6.706 0.004 . 1 . . 1276 . A 10 ASN HD21 . 34088 3 12 . 1 1 10 10 ASN C C 13 173.704 . . 1 . . 1263 . A 10 ASN C . 34088 3 13 . 1 1 10 10 ASN CA C 13 54.235 0.104 . 1 . . 1199 . A 10 ASN CA . 34088 3 14 . 1 1 10 10 ASN CB C 13 43.787 0.081 . 1 . . 1198 . A 10 ASN CB . 34088 3 15 . 1 1 10 10 ASN CG C 13 178.495 . . 1 . . 1278 . A 10 ASN CG . 34088 3 16 . 1 1 10 10 ASN N N 15 116.655 0.174 . 1 . . 1007 . A 10 ASN N . 34088 3 17 . 1 1 10 10 ASN ND2 N 15 115.800 0.017 . 1 . . 1277 . A 10 ASN ND2 . 34088 3 18 . 1 1 11 11 ILE H H 1 9.457 0.003 . 1 . . 1193 . A 11 ILE H . 34088 3 19 . 1 1 11 11 ILE C C 13 175.427 . . 1 . . 1268 . A 11 ILE C . 34088 3 20 . 1 1 11 11 ILE CA C 13 59.448 0.246 . 1 . . 215 . A 11 ILE CA . 34088 3 21 . 1 1 11 11 ILE CB C 13 43.002 0.224 . 1 . . 214 . A 11 ILE CB . 34088 3 22 . 1 1 11 11 ILE N N 15 116.613 0.011 . 1 . . 1192 . A 11 ILE N . 34088 3 23 . 1 1 12 12 GLY H H 1 7.830 0.028 . 1 . . 882 . A 12 GLY H . 34088 3 24 . 1 1 12 12 GLY C C 13 170.440 0.068 . 1 . . 766 . A 12 GLY C . 34088 3 25 . 1 1 12 12 GLY CA C 13 46.932 0.071 . 1 . . 725 . A 12 GLY CA . 34088 3 26 . 1 1 12 12 GLY N N 15 110.642 0.344 . 1 . . 604 . A 12 GLY N . 34088 3 27 . 1 1 13 13 ALA H H 1 8.562 0.082 . 1 . . 724 . A 13 ALA H . 34088 3 28 . 1 1 13 13 ALA C C 13 175.962 0.103 . 1 . . 271 . A 13 ALA C . 34088 3 29 . 1 1 13 13 ALA CA C 13 51.082 0.068 . 1 . . 261 . A 13 ALA CA . 34088 3 30 . 1 1 13 13 ALA CB C 13 23.732 0.076 . 1 . . 260 . A 13 ALA CB . 34088 3 31 . 1 1 13 13 ALA N N 15 116.639 0.184 . 1 . . 262 . A 13 ALA N . 34088 3 32 . 1 1 14 14 MET H H 1 9.389 0.028 . 1 . . 1145 . A 14 MET H . 34088 3 33 . 1 1 14 14 MET CA C 13 55.050 0.039 . 1 . . 1144 . A 14 MET CA . 34088 3 34 . 1 1 14 14 MET CB C 13 37.344 . . 1 . . 682 . A 14 MET CB . 34088 3 35 . 1 1 14 14 MET N N 15 120.008 0.324 . 1 . . 1168 . A 14 MET N . 34088 3 36 . 1 1 15 15 TYR H H 1 9.297 0.028 . 1 . . 859 . A 15 TYR H . 34088 3 37 . 1 1 15 15 TYR CA C 13 59.541 0.064 . 1 . . 331 . A 15 TYR CA . 34088 3 38 . 1 1 15 15 TYR N N 15 122.415 0.271 . 1 . . 330 . A 15 TYR N . 34088 3 39 . 1 1 16 16 GLU H H 1 7.482 0.017 . 1 . . 1172 . A 16 GLU H . 34088 3 40 . 1 1 16 16 GLU CA C 13 54.236 . . 1 . . 1171 . A 16 GLU CA . 34088 3 41 . 1 1 16 16 GLU N N 15 126.092 0.066 . 1 . . 1170 . A 16 GLU N . 34088 3 42 . 1 1 31 31 ALA C C 13 178.968 . . 1 . . 1194 . A 31 ALA C . 34088 3 43 . 1 1 31 31 ALA CA C 13 51.816 . . 1 . . 249 . A 31 ALA CA . 34088 3 44 . 1 1 32 32 GLU H H 1 8.759 0.023 . 1 . . 1122 . A 32 GLU H . 34088 3 45 . 1 1 32 32 GLU CA C 13 52.419 0.001 . 1 . . 1123 . A 32 GLU CA . 34088 3 46 . 1 1 32 32 GLU N N 15 121.470 0.061 . 1 . . 707 . A 32 GLU N . 34088 3 47 . 1 1 33 33 PRO C C 13 176.010 . . 1 . . 625 . A 33 PRO C . 34088 3 48 . 1 1 33 33 PRO CA C 13 62.446 0.247 . 1 . . 48 . A 33 PRO CA . 34088 3 49 . 1 1 34 34 SER H H 1 9.452 0.037 . 1 . . 771 . A 34 SER H . 34088 3 50 . 1 1 34 34 SER C C 13 172.750 . . 1 . . 626 . A 34 SER C . 34088 3 51 . 1 1 34 34 SER CA C 13 58.975 0.04 . 1 . . 417 . A 34 SER CA . 34088 3 52 . 1 1 34 34 SER N N 15 110.558 0.413 . 1 . . 418 . A 34 SER N . 34088 3 53 . 1 1 35 35 VAL H H 1 9.050 0.044 . 1 . . 879 . A 35 VAL H . 34088 3 54 . 1 1 35 35 VAL CA C 13 59.479 0.044 . 1 . . 628 . A 35 VAL CA . 34088 3 55 . 1 1 35 35 VAL CB C 13 36.212 . . 1 . . 629 . A 35 VAL CB . 34088 3 56 . 1 1 35 35 VAL N N 15 111.504 0.218 . 1 . . 627 . A 35 VAL N . 34088 3 57 . 1 1 36 36 TYR CA C 13 57.834 0.406 . 1 . . 312 . A 36 TYR CA . 34088 3 58 . 1 1 36 36 TYR CB C 13 41.696 . . 1 . . 311 . A 36 TYR CB . 34088 3 59 . 1 1 37 37 PHE H H 1 9.228 0.035 . 1 . . 949 . A 37 PHE H . 34088 3 60 . 1 1 37 37 PHE C C 13 174.496 0.052 . 1 . . 950 . A 37 PHE C . 34088 3 61 . 1 1 37 37 PHE CA C 13 56.473 0.109 . 1 . . 307 . A 37 PHE CA . 34088 3 62 . 1 1 37 37 PHE CB C 13 44.809 0.043 . 1 . . 306 . A 37 PHE CB . 34088 3 63 . 1 1 37 37 PHE N N 15 118.645 0.225 . 1 . . 308 . A 37 PHE N . 34088 3 64 . 1 1 38 38 ASN H H 1 9.347 0.027 . 1 . . 951 . A 38 ASN H . 34088 3 65 . 1 1 38 38 ASN HD21 H 1 5.744 0.038 . 1 . . 922 . A 38 ASN HD21 . 34088 3 66 . 1 1 38 38 ASN C C 13 172.184 0.059 . 1 . . 545 . A 38 ASN C . 34088 3 67 . 1 1 38 38 ASN CA C 13 53.109 0.048 . 1 . . 862 . A 38 ASN CA . 34088 3 68 . 1 1 38 38 ASN CB C 13 42.695 0.113 . 1 . . 546 . A 38 ASN CB . 34088 3 69 . 1 1 38 38 ASN CG C 13 175.246 . . 1 . . 923 . A 38 ASN CG . 34088 3 70 . 1 1 38 38 ASN N N 15 122.089 0.181 . 1 . . 1267 . A 38 ASN N . 34088 3 71 . 1 1 38 38 ASN ND2 N 15 109.181 0.312 . 1 . . 921 . A 38 ASN ND2 . 34088 3 72 . 1 1 39 39 ALA H H 1 9.126 0.043 . 1 . . 730 . A 39 ALA H . 34088 3 73 . 1 1 39 39 ALA C C 13 175.330 0.044 . 1 . . 270 . A 39 ALA C . 34088 3 74 . 1 1 39 39 ALA CA C 13 51.067 0.08 . 1 . . 257 . A 39 ALA CA . 34088 3 75 . 1 1 39 39 ALA CB C 13 24.484 0.158 . 1 . . 256 . A 39 ALA CB . 34088 3 76 . 1 1 39 39 ALA N N 15 120.451 0.268 . 1 . . 259 . A 39 ALA N . 34088 3 77 . 1 1 40 40 ALA H H 1 9.006 0.049 . 1 . . 747 . A 40 ALA H . 34088 3 78 . 1 1 40 40 ALA C C 13 176.046 0.088 . 1 . . 573 . A 40 ALA C . 34088 3 79 . 1 1 40 40 ALA CA C 13 51.172 0.084 . 1 . . 266 . A 40 ALA CA . 34088 3 80 . 1 1 40 40 ALA CB C 13 23.548 0.079 . 1 . . 265 . A 40 ALA CB . 34088 3 81 . 1 1 40 40 ALA N N 15 123.634 0.22 . 1 . . 267 . A 40 ALA N . 34088 3 82 . 1 1 41 41 ASN H H 1 8.095 0.037 . 1 . . 728 . A 41 ASN H . 34088 3 83 . 1 1 41 41 ASN C C 13 175.587 0.046 . 1 . . 1266 . A 41 ASN C . 34088 3 84 . 1 1 41 41 ASN CA C 13 53.195 0.253 . 1 . . 727 . A 41 ASN CA . 34088 3 85 . 1 1 41 41 ASN CB C 13 38.881 0.162 . 1 . . 824 . A 41 ASN CB . 34088 3 86 . 1 1 41 41 ASN N N 15 118.359 0.117 . 1 . . 726 . A 41 ASN N . 34088 3 87 . 1 1 42 42 GLY H H 1 8.939 0.036 . 1 . . 935 . A 42 GLY H . 34088 3 88 . 1 1 42 42 GLY C C 13 174.033 . . 1 . . 384 . A 42 GLY C . 34088 3 89 . 1 1 42 42 GLY CA C 13 45.290 0.037 . 1 . . 385 . A 42 GLY CA . 34088 3 90 . 1 1 42 42 GLY N N 15 116.959 0.17 . 1 . . 386 . A 42 GLY N . 34088 3 91 . 1 1 43 43 PRO C C 13 176.432 . . 1 . . 970 . A 43 PRO C . 34088 3 92 . 1 1 43 43 PRO CA C 13 63.678 0.107 . 1 . . 59 . A 43 PRO CA . 34088 3 93 . 1 1 43 43 PRO CB C 13 31.921 0.023 . 1 . . 57 . A 43 PRO CB . 34088 3 94 . 1 1 44 44 TRP H H 1 8.063 0.054 . 1 . . 762 . A 44 TRP H . 34088 3 95 . 1 1 44 44 TRP C C 13 177.612 . . 1 . . 190 . A 44 TRP C . 34088 3 96 . 1 1 44 44 TRP CA C 13 57.739 0.089 . 1 . . 149 . A 44 TRP CA . 34088 3 97 . 1 1 44 44 TRP CB C 13 33.266 0.138 . 1 . . 148 . A 44 TRP CB . 34088 3 98 . 1 1 44 44 TRP N N 15 122.578 0.148 . 1 . . 761 . A 44 TRP N . 34088 3 99 . 1 1 45 45 ARG H H 1 9.232 0.032 . 1 . . 816 . A 45 ARG H . 34088 3 100 . 1 1 45 45 ARG C C 13 174.978 . . 1 . . 764 . A 45 ARG C . 34088 3 101 . 1 1 45 45 ARG CA C 13 56.541 0.146 . 1 . . 815 . A 45 ARG CA . 34088 3 102 . 1 1 45 45 ARG CB C 13 34.068 0.157 . 1 . . 817 . A 45 ARG CB . 34088 3 103 . 1 1 45 45 ARG N N 15 121.660 0.149 . 1 . . 1254 . A 45 ARG N . 34088 3 104 . 1 1 46 46 ILE H H 1 9.775 0.02 . 1 . . 712 . A 46 ILE H . 34088 3 105 . 1 1 46 46 ILE C C 13 173.856 . . 1 . . 497 . A 46 ILE C . 34088 3 106 . 1 1 46 46 ILE CA C 13 60.880 0.088 . 1 . . 193 . A 46 ILE CA . 34088 3 107 . 1 1 46 46 ILE CB C 13 41.460 0.092 . 1 . . 192 . A 46 ILE CB . 34088 3 108 . 1 1 46 46 ILE N N 15 126.908 0.253 . 1 . . 498 . A 46 ILE N . 34088 3 109 . 1 1 47 47 ALA H H 1 9.599 0.029 . 1 . . 714 . A 47 ALA H . 34088 3 110 . 1 1 47 47 ALA C C 13 175.450 0.092 . 1 . . 505 . A 47 ALA C . 34088 3 111 . 1 1 47 47 ALA CA C 13 51.619 0.222 . 1 . . 278 . A 47 ALA CA . 34088 3 112 . 1 1 47 47 ALA CB C 13 23.459 0.09 . 1 . . 277 . A 47 ALA CB . 34088 3 113 . 1 1 47 47 ALA N N 15 128.890 0.162 . 1 . . 279 . A 47 ALA N . 34088 3 114 . 1 1 48 48 LEU H H 1 9.617 0.045 . 1 . . 734 . A 48 LEU H . 34088 3 115 . 1 1 48 48 LEU C C 13 176.528 0.095 . 1 . . 84 . A 48 LEU C . 34088 3 116 . 1 1 48 48 LEU CA C 13 54.266 0.058 . 1 . . 126 . A 48 LEU CA . 34088 3 117 . 1 1 48 48 LEU CB C 13 46.281 0.17 . 1 . . 83 . A 48 LEU CB . 34088 3 118 . 1 1 48 48 LEU N N 15 123.034 0.289 . 1 . . 504 . A 48 LEU N . 34088 3 119 . 1 1 49 49 ALA H H 1 9.199 0.099 . 1 . . 952 . A 49 ALA H . 34088 3 120 . 1 1 49 49 ALA C C 13 175.425 . . 1 . . 286 . A 49 ALA C . 34088 3 121 . 1 1 49 49 ALA CA C 13 52.282 0.071 . 1 . . 809 . A 49 ALA CA . 34088 3 122 . 1 1 49 49 ALA CB C 13 23.929 0.232 . 1 . . 808 . A 49 ALA CB . 34088 3 123 . 1 1 49 49 ALA N N 15 122.721 0.478 . 1 . . 285 . A 49 ALA N . 34088 3 124 . 1 1 50 50 TYR H H 1 9.090 0.072 . 1 . . 953 . A 50 TYR H . 34088 3 125 . 1 1 50 50 TYR C C 13 172.070 . . 1 . . 974 . A 50 TYR C . 34088 3 126 . 1 1 50 50 TYR CA C 13 60.071 0.113 . 1 . . 320 . A 50 TYR CA . 34088 3 127 . 1 1 50 50 TYR CB C 13 42.094 0.154 . 1 . . 319 . A 50 TYR CB . 34088 3 128 . 1 1 50 50 TYR N N 15 118.407 0.213 . 1 . . 321 . A 50 TYR N . 34088 3 129 . 1 1 51 51 TYR H H 1 6.144 0.046 . 1 . . 669 . A 51 TYR H . 34088 3 130 . 1 1 51 51 TYR C C 13 171.796 . . 1 . . 1163 . A 51 TYR C . 34088 3 131 . 1 1 51 51 TYR CA C 13 55.499 0.007 . 1 . . 292 . A 51 TYR CA . 34088 3 132 . 1 1 51 51 TYR CB C 13 43.312 0.213 . 1 . . 291 . A 51 TYR CB . 34088 3 133 . 1 1 51 51 TYR N N 15 128.302 0.247 . 1 . . 293 . A 51 TYR N . 34088 3 134 . 1 1 52 52 GLN H H 1 7.431 0.028 . 1 . . 801 . A 52 GLN H . 34088 3 135 . 1 1 52 52 GLN CA C 13 54.546 0.065 . 1 . . 1387 . A 52 GLN CA . 34088 3 136 . 1 1 52 52 GLN CB C 13 34.856 . . 1 . . 1386 . A 52 GLN CB . 34088 3 137 . 1 1 52 52 GLN N N 15 126.655 0.204 . 1 . . 800 . A 52 GLN N . 34088 3 138 . 1 1 67 67 PHE H H 1 8.775 0.003 . 1 . . 969 . A 67 PHE H . 34088 3 139 . 1 1 67 67 PHE C C 13 173.781 . . 1 . . 1286 . A 67 PHE C . 34088 3 140 . 1 1 67 67 PHE CA C 13 56.306 0.132 . 1 . . 1176 . A 67 PHE CA . 34088 3 141 . 1 1 67 67 PHE CB C 13 42.199 . . 1 . . 299 . A 67 PHE CB . 34088 3 142 . 1 1 67 67 PHE N N 15 114.625 0.111 . 1 . . 300 . A 67 PHE N . 34088 3 143 . 1 1 68 68 ASP H H 1 9.034 0.015 . 1 . . 1089 . A 68 ASP H . 34088 3 144 . 1 1 68 68 ASP CA C 13 52.308 0.057 . 1 . . 1175 . A 68 ASP CA . 34088 3 145 . 1 1 68 68 ASP CB C 13 42.349 . . 1 . . 1202 . A 68 ASP CB . 34088 3 146 . 1 1 68 68 ASP N N 15 118.602 0.093 . 1 . . 1088 . A 68 ASP N . 34088 3 147 . 1 1 69 69 ARG H H 1 8.284 0.018 . 1 . . 1115 . A 69 ARG H . 34088 3 148 . 1 1 69 69 ARG CA C 13 53.796 0.003 . 1 . . 427 . A 69 ARG CA . 34088 3 149 . 1 1 69 69 ARG N N 15 118.601 0.004 . 1 . . 1255 . A 69 ARG N . 34088 3 150 . 1 1 70 70 PRO C C 13 176.085 . . 1 . . 1179 . A 70 PRO C . 34088 3 151 . 1 1 70 70 PRO CA C 13 63.736 . . 1 . . 53 . A 70 PRO CA . 34088 3 152 . 1 1 70 70 PRO CB C 13 32.891 . . 1 . . 1177 . A 70 PRO CB . 34088 3 153 . 1 1 71 71 GLU H H 1 8.962 0.041 . 1 . . 905 . A 71 GLU H . 34088 3 154 . 1 1 71 71 GLU CA C 13 55.390 0.045 . 1 . . 907 . A 71 GLU CA . 34088 3 155 . 1 1 71 71 GLU CB C 13 35.675 0.158 . 1 . . 908 . A 71 GLU CB . 34088 3 156 . 1 1 71 71 GLU N N 15 119.632 0.209 . 1 . . 906 . A 71 GLU N . 34088 3 157 . 1 1 72 72 LEU H H 1 8.963 0.029 . 1 . . 983 . A 72 LEU H . 34088 3 158 . 1 1 72 72 LEU CA C 13 54.707 0.208 . 1 . . 982 . A 72 LEU CA . 34088 3 159 . 1 1 72 72 LEU CB C 13 46.893 0.128 . 1 . . 119 . A 72 LEU CB . 34088 3 160 . 1 1 72 72 LEU N N 15 125.080 0.08 . 1 . . 981 . A 72 LEU N . 34088 3 161 . 1 1 73 73 GLU H H 1 9.738 0.022 . 1 . . 973 . A 73 GLU H . 34088 3 162 . 1 1 73 73 GLU CA C 13 55.969 0.041 . 1 . . 543 . A 73 GLU CA . 34088 3 163 . 1 1 73 73 GLU CB C 13 34.711 0.069 . 1 . . 1188 . A 73 GLU CB . 34088 3 164 . 1 1 73 73 GLU N N 15 121.954 0.199 . 1 . . 544 . A 73 GLU N . 34088 3 165 . 1 1 74 74 VAL H H 1 9.403 0.023 . 1 . . 954 . A 74 VAL H . 34088 3 166 . 1 1 74 74 VAL C C 13 173.592 . . 1 . . 765 . A 74 VAL C . 34088 3 167 . 1 1 74 74 VAL CA C 13 60.921 0.075 . 1 . . 689 . A 74 VAL CA . 34088 3 168 . 1 1 74 74 VAL CB C 13 35.393 0.064 . 1 . . 686 . A 74 VAL CB . 34088 3 169 . 1 1 74 74 VAL N N 15 120.099 0.17 . 1 . . 934 . A 74 VAL N . 34088 3 170 . 1 1 75 75 HIS H H 1 9.784 0.021 . 1 . . 721 . A 75 HIS H . 34088 3 171 . 1 1 75 75 HIS C C 13 172.555 0.063 . 1 . . 187 . A 75 HIS C . 34088 3 172 . 1 1 75 75 HIS CA C 13 54.708 0.049 . 1 . . 172 . A 75 HIS CA . 34088 3 173 . 1 1 75 75 HIS CB C 13 32.706 0.176 . 1 . . 171 . A 75 HIS CB . 34088 3 174 . 1 1 75 75 HIS N N 15 125.173 0.229 . 1 . . 352 . A 75 HIS N . 34088 3 175 . 1 1 76 76 TYR H H 1 8.306 0.028 . 1 . . 927 . A 76 TYR H . 34088 3 176 . 1 1 76 76 TYR C C 13 173.420 0.1 . 1 . . 872 . A 76 TYR C . 34088 3 177 . 1 1 76 76 TYR CA C 13 56.631 0.118 . 1 . . 358 . A 76 TYR CA . 34088 3 178 . 1 1 76 76 TYR CB C 13 42.696 0.185 . 1 . . 357 . A 76 TYR CB . 34088 3 179 . 1 1 76 76 TYR N N 15 125.203 0.188 . 1 . . 359 . A 76 TYR N . 34088 3 180 . 1 1 77 77 GLN H H 1 7.880 0.054 . 1 . . 786 . A 77 GLN H . 34088 3 181 . 1 1 77 77 GLN C C 13 173.672 0.117 . 1 . . 873 . A 77 GLN C . 34088 3 182 . 1 1 77 77 GLN CA C 13 54.045 0.091 . 1 . . 785 . A 77 GLN CA . 34088 3 183 . 1 1 77 77 GLN CB C 13 28.210 0.152 . 1 . . 799 . A 77 GLN CB . 34088 3 184 . 1 1 77 77 GLN N N 15 129.042 0.274 . 1 . . 784 . A 77 GLN N . 34088 3 185 . 1 1 78 78 PHE H H 1 8.218 0.032 . 1 . . 1128 . A 78 PHE H . 34088 3 186 . 1 1 78 78 PHE CA C 13 62.517 0.001 . 1 . . 1126 . A 78 PHE CA . 34088 3 187 . 1 1 78 78 PHE N N 15 125.752 0.213 . 1 . . 1127 . A 78 PHE N . 34088 3 188 . 1 1 85 85 SER CA C 13 57.830 . . 1 . . 419 . A 85 SER CA . 34088 3 189 . 1 1 85 85 SER CB C 13 67.028 . . 1 . . 1273 . A 85 SER CB . 34088 3 190 . 1 1 86 86 PHE H H 1 8.672 0.037 . 1 . . 1112 . A 86 PHE H . 34088 3 191 . 1 1 86 86 PHE CA C 13 58.827 0.013 . 1 . . 346 . A 86 PHE CA . 34088 3 192 . 1 1 86 86 PHE CB C 13 44.681 . . 1 . . 1287 . A 86 PHE CB . 34088 3 193 . 1 1 86 86 PHE N N 15 121.766 0.147 . 1 . . 347 . A 86 PHE N . 34088 3 194 . 1 1 87 87 GLY H H 1 8.800 0.065 . 1 . . 1114 . A 87 GLY H . 34088 3 195 . 1 1 87 87 GLY C C 13 170.426 . . 1 . . 387 . A 87 GLY C . 34088 3 196 . 1 1 87 87 GLY CA C 13 45.235 0.133 . 1 . . 388 . A 87 GLY CA . 34088 3 197 . 1 1 87 87 GLY N N 15 118.463 0.071 . 1 . . 1113 . A 87 GLY N . 34088 3 198 . 1 1 88 88 LEU H H 1 7.951 0.04 . 1 . . 717 . A 88 LEU H . 34088 3 199 . 1 1 88 88 LEU C C 13 174.248 0.123 . 1 . . 78 . A 88 LEU C . 34088 3 200 . 1 1 88 88 LEU CA C 13 54.782 0.116 . 1 . . 87 . A 88 LEU CA . 34088 3 201 . 1 1 88 88 LEU CB C 13 48.721 0.187 . 1 . . 77 . A 88 LEU CB . 34088 3 202 . 1 1 88 88 LEU N N 15 117.112 0.128 . 1 . . 522 . A 88 LEU N . 34088 3 203 . 1 1 89 89 THR H H 1 8.536 0.029 . 1 . . 733 . A 89 THR H . 34088 3 204 . 1 1 89 89 THR C C 13 174.717 . . 1 . . 531 . A 89 THR C . 34088 3 205 . 1 1 89 89 THR CA C 13 62.192 0.121 . 1 . . 20 . A 89 THR CA . 34088 3 206 . 1 1 89 89 THR CB C 13 71.353 0.08 . 1 . . 21 . A 89 THR CB . 34088 3 207 . 1 1 89 89 THR N N 15 121.846 0.349 . 1 . . 465 . A 89 THR N . 34088 3 208 . 1 1 90 90 GLY H H 1 9.600 0.028 . 1 . . 735 . A 90 GLY H . 34088 3 209 . 1 1 90 90 GLY C C 13 172.835 0.09 . 1 . . 528 . A 90 GLY C . 34088 3 210 . 1 1 90 90 GLY CA C 13 44.576 0.125 . 1 . . 529 . A 90 GLY CA . 34088 3 211 . 1 1 90 90 GLY N N 15 113.639 0.096 . 1 . . 530 . A 90 GLY N . 34088 3 212 . 1 1 91 91 GLY H H 1 9.435 0.042 . 1 . . 668 . A 91 GLY H . 34088 3 213 . 1 1 91 91 GLY C C 13 170.333 0.083 . 1 . . 367 . A 91 GLY C . 34088 3 214 . 1 1 91 91 GLY CA C 13 46.398 0.113 . 1 . . 368 . A 91 GLY CA . 34088 3 215 . 1 1 91 91 GLY N N 15 109.198 0.1 . 1 . . 369 . A 91 GLY N . 34088 3 216 . 1 1 92 92 PHE H H 1 9.227 0.027 . 1 . . 720 . A 92 PHE H . 34088 3 217 . 1 1 92 92 PHE C C 13 173.312 . . 1 . . 904 . A 92 PHE C . 34088 3 218 . 1 1 92 92 PHE CA C 13 57.355 0.093 . 1 . . 575 . A 92 PHE CA . 34088 3 219 . 1 1 92 92 PHE CB C 13 43.749 0.138 . 1 . . 574 . A 92 PHE CB . 34088 3 220 . 1 1 92 92 PHE N N 15 120.609 0.121 . 1 . . 576 . A 92 PHE N . 34088 3 221 . 1 1 93 93 ARG H H 1 7.650 0.024 . 1 . . 902 . A 93 ARG H . 34088 3 222 . 1 1 93 93 ARG C C 13 174.995 . . 1 . . 551 . A 93 ARG C . 34088 3 223 . 1 1 93 93 ARG CA C 13 54.342 0.092 . 1 . . 435 . A 93 ARG CA . 34088 3 224 . 1 1 93 93 ARG CB C 13 36.815 0.049 . 1 . . 434 . A 93 ARG CB . 34088 3 225 . 1 1 93 93 ARG N N 15 124.041 0.264 . 1 . . 903 . A 93 ARG N . 34088 3 226 . 1 1 94 94 ASN H H 1 7.654 0.043 . 1 . . 828 . A 94 ASN H . 34088 3 227 . 1 1 94 94 ASN CA C 13 53.460 0.083 . 1 . . 827 . A 94 ASN CA . 34088 3 228 . 1 1 94 94 ASN N N 15 117.282 0.258 . 1 . . 826 . A 94 ASN N . 34088 3 229 . 1 1 95 95 TYR H H 1 9.527 0.034 . 1 . . 858 . A 95 TYR H . 34088 3 230 . 1 1 95 95 TYR C C 13 175.208 . . 1 . . 1180 . A 95 TYR C . 34088 3 231 . 1 1 95 95 TYR CA C 13 56.915 0.02 . 1 . . 857 . A 95 TYR CA . 34088 3 232 . 1 1 95 95 TYR N N 15 122.931 0.11 . 1 . . 310 . A 95 TYR N . 34088 3 233 . 1 1 96 96 GLY H H 1 9.262 0.042 . 1 . . 1117 . A 96 GLY H . 34088 3 234 . 1 1 96 96 GLY C C 13 171.937 . . 1 . . 581 . A 96 GLY C . 34088 3 235 . 1 1 96 96 GLY CA C 13 45.952 0.098 . 1 . . 582 . A 96 GLY CA . 34088 3 236 . 1 1 96 96 GLY N N 15 112.425 0.453 . 1 . . 1116 . A 96 GLY N . 34088 3 237 . 1 1 97 97 TYR H H 1 8.554 0.055 . 1 . . 763 . A 97 TYR H . 34088 3 238 . 1 1 97 97 TYR CA C 13 59.642 0.1 . 1 . . 327 . A 97 TYR CA . 34088 3 239 . 1 1 97 97 TYR N N 15 122.857 0.28 . 1 . . 1121 . A 97 TYR N . 34088 3 240 . 1 1 107 107 THR CA C 13 60.249 0.185 . 1 . . 43 . A 107 THR CA . 34088 3 241 . 1 1 108 108 ALA H H 1 8.122 0.018 . 1 . . 731 . A 108 ALA H . 34088 3 242 . 1 1 108 108 ALA C C 13 176.165 0.092 . 1 . . 284 . A 108 ALA C . 34088 3 243 . 1 1 108 108 ALA CA C 13 52.263 0.051 . 1 . . 282 . A 108 ALA CA . 34088 3 244 . 1 1 108 108 ALA N N 15 120.759 0.29 . 1 . . 283 . A 108 ALA N . 34088 3 245 . 1 1 109 109 ASN H H 1 10.058 0.106 . 1 . . 842 . A 109 ASN H . 34088 3 246 . 1 1 109 109 ASN C C 13 172.101 0.025 . 1 . . 1136 . A 109 ASN C . 34088 3 247 . 1 1 109 109 ASN CA C 13 54.550 0.072 . 1 . . 841 . A 109 ASN CA . 34088 3 248 . 1 1 109 109 ASN CB C 13 43.175 . . 1 . . 590 . A 109 ASN CB . 34088 3 249 . 1 1 109 109 ASN N N 15 121.401 0.23 . 1 . . 840 . A 109 ASN N . 34088 3 250 . 1 1 110 110 MET H H 1 8.606 0.031 . 1 . . 803 . A 110 MET H . 34088 3 251 . 1 1 110 110 MET C C 13 175.521 0.167 . 1 . . 1135 . A 110 MET C . 34088 3 252 . 1 1 110 110 MET CA C 13 53.697 0.056 . 1 . . 802 . A 110 MET CA . 34088 3 253 . 1 1 110 110 MET CB C 13 36.923 0.073 . 1 . . 804 . A 110 MET CB . 34088 3 254 . 1 1 110 110 MET N N 15 126.242 0.181 . 1 . . 547 . A 110 MET N . 34088 3 255 . 1 1 111 111 GLN H H 1 9.682 0.043 . 1 . . 797 . A 111 GLN H . 34088 3 256 . 1 1 111 111 GLN C C 13 175.184 0.052 . 1 . . 1140 . A 111 GLN C . 34088 3 257 . 1 1 111 111 GLN CA C 13 56.819 0.132 . 1 . . 796 . A 111 GLN CA . 34088 3 258 . 1 1 111 111 GLN CB C 13 30.837 0.08 . 1 . . 798 . A 111 GLN CB . 34088 3 259 . 1 1 111 111 GLN N N 15 124.661 0.113 . 1 . . 795 . A 111 GLN N . 34088 3 260 . 1 1 112 112 ARG H H 1 8.522 0.032 . 1 . . 1087 . A 112 ARG H . 34088 3 261 . 1 1 112 112 ARG C C 13 175.199 0.047 . 1 . . 1141 . A 112 ARG C . 34088 3 262 . 1 1 112 112 ARG CA C 13 54.692 0.036 . 1 . . 1134 . A 112 ARG CA . 34088 3 263 . 1 1 112 112 ARG CB C 13 36.165 0.046 . 1 . . 1016 . A 112 ARG CB . 34088 3 264 . 1 1 112 112 ARG N N 15 118.356 0.165 . 1 . . 1086 . A 112 ARG N . 34088 3 265 . 1 1 113 113 TRP H H 1 9.678 0.029 . 1 . . 758 . A 113 TRP H . 34088 3 266 . 1 1 113 113 TRP C C 13 175.358 0.051 . 1 . . 189 . A 113 TRP C . 34088 3 267 . 1 1 113 113 TRP CA C 13 56.234 0.07 . 1 . . 143 . A 113 TRP CA . 34088 3 268 . 1 1 113 113 TRP CB C 13 31.863 0.211 . 1 . . 142 . A 113 TRP CB . 34088 3 269 . 1 1 113 113 TRP N N 15 132.863 0.151 . 1 . . 759 . A 113 TRP N . 34088 3 270 . 1 1 114 114 LYS H H 1 9.170 0.054 . 1 . . 1055 . A 114 LYS H . 34088 3 271 . 1 1 114 114 LYS C C 13 175.154 . . 1 . . 1181 . A 114 LYS C . 34088 3 272 . 1 1 114 114 LYS CA C 13 55.401 0.005 . 1 . . 1142 . A 114 LYS CA . 34088 3 273 . 1 1 114 114 LYS CB C 13 39.334 0.076 . 1 . . 1054 . A 114 LYS CB . 34088 3 274 . 1 1 114 114 LYS N N 15 124.432 0.253 . 1 . . 1053 . A 114 LYS N . 34088 3 275 . 1 1 115 115 ILE H H 1 8.680 0.01 . 1 . . 1052 . A 115 ILE H . 34088 3 276 . 1 1 115 115 ILE C C 13 175.269 . . 1 . . 503 . A 115 ILE C . 34088 3 277 . 1 1 115 115 ILE CA C 13 60.077 0.056 . 1 . . 1051 . A 115 ILE CA . 34088 3 278 . 1 1 115 115 ILE CB C 13 41.682 0.131 . 1 . . 199 . A 115 ILE CB . 34088 3 279 . 1 1 115 115 ILE N N 15 123.647 0.02 . 1 . . 632 . A 115 ILE N . 34088 3 280 . 1 1 116 116 ALA H H 1 9.096 0.039 . 1 . . 729 . A 116 ALA H . 34088 3 281 . 1 1 116 116 ALA C C 13 176.561 . . 1 . . 268 . A 116 ALA C . 34088 3 282 . 1 1 116 116 ALA CA C 13 50.378 0.061 . 1 . . 255 . A 116 ALA CA . 34088 3 283 . 1 1 116 116 ALA CB C 13 23.835 0.349 . 1 . . 254 . A 116 ALA CB . 34088 3 284 . 1 1 116 116 ALA N N 15 125.711 0.136 . 1 . . 264 . A 116 ALA N . 34088 3 285 . 1 1 117 117 PRO C C 13 176.076 . . 1 . . 704 . A 117 PRO C . 34088 3 286 . 1 1 117 117 PRO CA C 13 62.811 0.046 . 1 . . 62 . A 117 PRO CA . 34088 3 287 . 1 1 117 117 PRO CB C 13 34.289 0.074 . 1 . . 60 . A 117 PRO CB . 34088 3 288 . 1 1 118 118 ASP H H 1 8.805 0.079 . 1 . . 774 . A 118 ASP H . 34088 3 289 . 1 1 118 118 ASP C C 13 173.902 0.071 . 1 . . 665 . A 118 ASP C . 34088 3 290 . 1 1 118 118 ASP CA C 13 54.198 0.065 . 1 . . 663 . A 118 ASP CA . 34088 3 291 . 1 1 118 118 ASP CB C 13 45.055 . . 1 . . 662 . A 118 ASP CB . 34088 3 292 . 1 1 118 118 ASP N N 15 116.828 0.229 . 1 . . 699 . A 118 ASP N . 34088 3 293 . 1 1 119 119 TRP H H 1 8.251 0.035 . 1 . . 928 . A 119 TRP H . 34088 3 294 . 1 1 119 119 TRP C C 13 175.507 . . 1 . . 191 . A 119 TRP C . 34088 3 295 . 1 1 119 119 TRP CA C 13 57.441 0.118 . 1 . . 151 . A 119 TRP CA . 34088 3 296 . 1 1 119 119 TRP CB C 13 33.164 0.08 . 1 . . 150 . A 119 TRP CB . 34088 3 297 . 1 1 119 119 TRP N N 15 115.279 0.207 . 1 . . 929 . A 119 TRP N . 34088 3 298 . 1 1 120 120 ASP H H 1 8.367 0.067 . 1 . . 1038 . A 120 ASP H . 34088 3 299 . 1 1 120 120 ASP C C 13 174.970 . . 1 . . 1149 . A 120 ASP C . 34088 3 300 . 1 1 120 120 ASP CA C 13 55.554 0.08 . 1 . . 1203 . A 120 ASP CA . 34088 3 301 . 1 1 120 120 ASP CB C 13 43.979 0.121 . 1 . . 1037 . A 120 ASP CB . 34088 3 302 . 1 1 120 120 ASP N N 15 119.570 0.22 . 1 . . 1036 . A 120 ASP N . 34088 3 303 . 1 1 121 121 VAL H H 1 9.790 0.068 . 1 . . 997 . A 121 VAL H . 34088 3 304 . 1 1 121 121 VAL CA C 13 61.210 0.279 . 1 . . 1206 . A 121 VAL CA . 34088 3 305 . 1 1 121 121 VAL CB C 13 35.809 0.001 . 1 . . 1207 . A 121 VAL CB . 34088 3 306 . 1 1 121 121 VAL N N 15 126.806 0.274 . 1 . . 996 . A 121 VAL N . 34088 3 307 . 1 1 122 122 LYS H H 1 8.636 0.043 . 1 . . 783 . A 122 LYS H . 34088 3 308 . 1 1 122 122 LYS CA C 13 58.666 0.112 . 1 . . 782 . A 122 LYS CA . 34088 3 309 . 1 1 122 122 LYS CB C 13 33.819 0.058 . 1 . . 235 . A 122 LYS CB . 34088 3 310 . 1 1 122 122 LYS N N 15 128.383 0.206 . 1 . . 781 . A 122 LYS N . 34088 3 311 . 1 1 123 123 LEU C C 13 177.658 . . 1 . . 93 . A 123 LEU C . 34088 3 312 . 1 1 123 123 LEU CA C 13 56.358 0.215 . 1 . . 98 . A 123 LEU CA . 34088 3 313 . 1 1 123 123 LEU CB C 13 42.675 0.009 . 1 . . 92 . A 123 LEU CB . 34088 3 314 . 1 1 124 124 THR H H 1 8.683 0.037 . 1 . . 710 . A 124 THR H . 34088 3 315 . 1 1 124 124 THR CA C 13 59.976 0.101 . 1 . . 40 . A 124 THR CA . 34088 3 316 . 1 1 124 124 THR CB C 13 72.675 0.033 . 1 . . 41 . A 124 THR CB . 34088 3 317 . 1 1 124 124 THR N N 15 109.374 0.313 . 1 . . 460 . A 124 THR N . 34088 3 318 . 1 1 126 126 ASP C C 13 173.973 . . 1 . . 1281 . A 126 ASP C . 34088 3 319 . 1 1 126 126 ASP CA C 13 54.411 . . 1 . . 1279 . A 126 ASP CA . 34088 3 320 . 1 1 126 126 ASP CB C 13 44.041 . . 1 . . 1280 . A 126 ASP CB . 34088 3 321 . 1 1 127 127 LEU H H 1 7.718 0.035 . 1 . . 810 . A 127 LEU H . 34088 3 322 . 1 1 127 127 LEU C C 13 175.154 0.026 . 1 . . 131 . A 127 LEU C . 34088 3 323 . 1 1 127 127 LEU CA C 13 54.520 0.116 . 1 . . 124 . A 127 LEU CA . 34088 3 324 . 1 1 127 127 LEU CB C 13 46.006 0.035 . 1 . . 111 . A 127 LEU CB . 34088 3 325 . 1 1 127 127 LEU N N 15 122.794 0.28 . 1 . . 706 . A 127 LEU N . 34088 3 326 . 1 1 128 128 ARG H H 1 9.243 0.047 . 1 . . 1147 . A 128 ARG H . 34088 3 327 . 1 1 128 128 ARG C C 13 174.444 0.096 . 1 . . 1148 . A 128 ARG C . 34088 3 328 . 1 1 128 128 ARG CA C 13 54.975 0.065 . 1 . . 932 . A 128 ARG CA . 34088 3 329 . 1 1 128 128 ARG CB C 13 34.541 0.019 . 1 . . 931 . A 128 ARG CB . 34088 3 330 . 1 1 128 128 ARG N N 15 124.159 0.161 . 1 . . 1146 . A 128 ARG N . 34088 3 331 . 1 1 129 129 PHE H H 1 9.346 0.073 . 1 . . 955 . A 129 PHE H . 34088 3 332 . 1 1 129 129 PHE C C 13 173.613 0.054 . 1 . . 933 . A 129 PHE C . 34088 3 333 . 1 1 129 129 PHE CA C 13 54.900 0.257 . 1 . . 930 . A 129 PHE CA . 34088 3 334 . 1 1 129 129 PHE CB C 13 42.342 0.065 . 1 . . 288 . A 129 PHE CB . 34088 3 335 . 1 1 129 129 PHE N N 15 122.054 0.181 . 1 . . 289 . A 129 PHE N . 34088 3 336 . 1 1 130 130 ASN H H 1 8.996 0.094 . 1 . . 956 . A 130 ASN H . 34088 3 337 . 1 1 130 130 ASN C C 13 173.990 0.11 . 1 . . 877 . A 130 ASN C . 34088 3 338 . 1 1 130 130 ASN CA C 13 51.153 0.052 . 1 . . 878 . A 130 ASN CA . 34088 3 339 . 1 1 130 130 ASN CB C 13 42.378 0.035 . 1 . . 876 . A 130 ASN CB . 34088 3 340 . 1 1 130 130 ASN N N 15 123.787 0.278 . 1 . . 875 . A 130 ASN N . 34088 3 341 . 1 1 131 131 GLY H H 1 7.131 0.062 . 1 . . 836 . A 131 GLY H . 34088 3 342 . 1 1 131 131 GLY C C 13 169.144 0.052 . 1 . . 871 . A 131 GLY C . 34088 3 343 . 1 1 131 131 GLY CA C 13 45.711 0.127 . 1 . . 835 . A 131 GLY CA . 34088 3 344 . 1 1 131 131 GLY N N 15 104.690 0.425 . 1 . . 834 . A 131 GLY N . 34088 3 345 . 1 1 132 132 TRP H H 1 6.905 0.055 . 1 . . 746 . A 132 TRP H . 34088 3 346 . 1 1 132 132 TRP C C 13 174.854 0.068 . 1 . . 188 . A 132 TRP C . 34088 3 347 . 1 1 132 132 TRP CA C 13 55.165 0.076 . 1 . . 137 . A 132 TRP CA . 34088 3 348 . 1 1 132 132 TRP CB C 13 31.854 0.165 . 1 . . 136 . A 132 TRP CB . 34088 3 349 . 1 1 132 132 TRP N N 15 113.240 0.133 . 1 . . 745 . A 132 TRP N . 34088 3 350 . 1 1 133 133 LEU H H 1 8.714 0.051 . 1 . . 916 . A 133 LEU H . 34088 3 351 . 1 1 133 133 LEU C C 13 173.667 . . 1 . . 918 . A 133 LEU C . 34088 3 352 . 1 1 133 133 LEU CA C 13 55.491 0.235 . 1 . . 917 . A 133 LEU CA . 34088 3 353 . 1 1 133 133 LEU CB C 13 45.434 0.045 . 1 . . 915 . A 133 LEU CB . 34088 3 354 . 1 1 133 133 LEU N N 15 124.688 0.255 . 1 . . 536 . A 133 LEU N . 34088 3 355 . 1 1 134 134 SER H H 1 10.277 0.04 . 1 . . 670 . A 134 SER H . 34088 3 356 . 1 1 134 134 SER C C 13 172.918 . . 1 . . 874 . A 134 SER C . 34088 3 357 . 1 1 134 134 SER CA C 13 57.291 0.241 . 1 . . 414 . A 134 SER CA . 34088 3 358 . 1 1 134 134 SER CB C 13 67.632 0.118 . 1 . . 825 . A 134 SER CB . 34088 3 359 . 1 1 134 134 SER N N 15 119.152 0.268 . 1 . . 415 . A 134 SER N . 34088 3 360 . 1 1 135 135 MET H H 1 8.798 0.034 . 1 . . 960 . A 135 MET H . 34088 3 361 . 1 1 135 135 MET CA C 13 54.411 0.044 . 1 . . 1118 . A 135 MET CA . 34088 3 362 . 1 1 135 135 MET N N 15 123.950 0.469 . 1 . . 961 . A 135 MET N . 34088 3 363 . 1 1 136 136 TYR H H 1 9.359 0.042 . 1 . . 1022 . A 136 TYR H . 34088 3 364 . 1 1 136 136 TYR CA C 13 54.796 0.165 . 1 . . 1151 . A 136 TYR CA . 34088 3 365 . 1 1 136 136 TYR CB C 13 42.271 0.122 . 1 . . 1021 . A 136 TYR CB . 34088 3 366 . 1 1 136 136 TYR N N 15 119.566 0.262 . 1 . . 1020 . A 136 TYR N . 34088 3 367 . 1 1 137 137 LYS H H 1 8.934 0.05 . 1 . . 1125 . A 137 LYS H . 34088 3 368 . 1 1 137 137 LYS CA C 13 53.168 0.037 . 1 . . 223 . A 137 LYS CA . 34088 3 369 . 1 1 137 137 LYS CB C 13 34.797 . . 1 . . 237 . A 137 LYS CB . 34088 3 370 . 1 1 137 137 LYS N N 15 119.891 0.134 . 1 . . 1124 . A 137 LYS N . 34088 3 371 . 1 1 138 138 PHE H H 1 9.102 0.027 . 1 . . 1154 . A 138 PHE H . 34088 3 372 . 1 1 138 138 PHE CA C 13 57.243 0.037 . 1 . . 1152 . A 138 PHE CA . 34088 3 373 . 1 1 138 138 PHE CB C 13 41.776 0.123 . 1 . . 1143 . A 138 PHE CB . 34088 3 374 . 1 1 138 138 PHE N N 15 124.901 0.271 . 1 . . 1153 . A 138 PHE N . 34088 3 375 . 1 1 139 139 ALA H H 1 9.223 0.018 . 1 . . 1120 . A 139 ALA H . 34088 3 376 . 1 1 139 139 ALA C C 13 175.584 0.066 . 1 . . 1139 . A 139 ALA C . 34088 3 377 . 1 1 139 139 ALA CA C 13 52.374 0.063 . 1 . . 1137 . A 139 ALA CA . 34088 3 378 . 1 1 139 139 ALA CB C 13 24.041 0.036 . 1 . . 1138 . A 139 ALA CB . 34088 3 379 . 1 1 139 139 ALA N N 15 123.330 0.067 . 1 . . 1119 . A 139 ALA N . 34088 3 380 . 1 1 140 140 ASN H H 1 8.592 0.048 . 1 . . 716 . A 140 ASN H . 34088 3 381 . 1 1 140 140 ASN C C 13 172.446 . . 1 . . 1155 . A 140 ASN C . 34088 3 382 . 1 1 140 140 ASN CA C 13 57.567 0.081 . 1 . . 643 . A 140 ASN CA . 34088 3 383 . 1 1 140 140 ASN CB C 13 38.435 0.112 . 1 . . 642 . A 140 ASN CB . 34088 3 384 . 1 1 140 140 ASN N N 15 111.278 0.335 . 1 . . 644 . A 140 ASN N . 34088 3 385 . 1 1 141 141 ASP H H 1 8.386 0.056 . 1 . . 889 . A 141 ASP H . 34088 3 386 . 1 1 141 141 ASP C C 13 177.802 . . 1 . . 770 . A 141 ASP C . 34088 3 387 . 1 1 141 141 ASP CA C 13 56.279 0.079 . 1 . . 888 . A 141 ASP CA . 34088 3 388 . 1 1 141 141 ASP N N 15 112.204 0.299 . 1 . . 887 . A 141 ASP N . 34088 3 389 . 1 1 142 142 LEU H H 1 8.290 0.047 . 1 . . 757 . A 142 LEU H . 34088 3 390 . 1 1 142 142 LEU C C 13 181.379 . . 1 . . 90 . A 142 LEU C . 34088 3 391 . 1 1 142 142 LEU CA C 13 58.094 0.092 . 1 . . 97 . A 142 LEU CA . 34088 3 392 . 1 1 142 142 LEU CB C 13 39.789 0.059 . 1 . . 89 . A 142 LEU CB . 34088 3 393 . 1 1 142 142 LEU N N 15 116.591 0.164 . 1 . . 478 . A 142 LEU N . 34088 3 394 . 1 1 143 143 ASN H H 1 8.937 0.033 . 1 . . 722 . A 143 ASN H . 34088 3 395 . 1 1 143 143 ASN C C 13 177.084 . . 1 . . 475 . A 143 ASN C . 34088 3 396 . 1 1 143 143 ASN CA C 13 55.798 0.151 . 1 . . 473 . A 143 ASN CA . 34088 3 397 . 1 1 143 143 ASN CB C 13 37.415 0.376 . 1 . . 472 . A 143 ASN CB . 34088 3 398 . 1 1 143 143 ASN N N 15 115.878 0.335 . 1 . . 474 . A 143 ASN N . 34088 3 399 . 1 1 144 144 THR H H 1 7.621 0.031 . 1 . . 736 . A 144 THR H . 34088 3 400 . 1 1 144 144 THR C C 13 175.421 . . 1 . . 471 . A 144 THR C . 34088 3 401 . 1 1 144 144 THR CA C 13 65.632 0.163 . 1 . . 1 . A 144 THR CA . 34088 3 402 . 1 1 144 144 THR CB C 13 69.337 0.03 . 1 . . 2 . A 144 THR CB . 34088 3 403 . 1 1 144 144 THR N N 15 116.189 0.105 . 1 . . 463 . A 144 THR N . 34088 3 404 . 1 1 145 145 THR H H 1 8.599 0.069 . 1 . . 748 . A 145 THR H . 34088 3 405 . 1 1 145 145 THR C C 13 177.406 . . 1 . . 483 . A 145 THR C . 34088 3 406 . 1 1 145 145 THR CA C 13 63.031 0.047 . 1 . . 13 . A 145 THR CA . 34088 3 407 . 1 1 145 145 THR CB C 13 69.965 0.071 . 1 . . 14 . A 145 THR CB . 34088 3 408 . 1 1 145 145 THR N N 15 110.152 0.314 . 1 . . 464 . A 145 THR N . 34088 3 409 . 1 1 146 146 GLY H H 1 8.272 0.04 . 1 . . 744 . A 146 GLY H . 34088 3 410 . 1 1 146 146 GLY C C 13 174.108 0.187 . 1 . . 375 . A 146 GLY C . 34088 3 411 . 1 1 146 146 GLY CA C 13 46.111 0.153 . 1 . . 376 . A 146 GLY CA . 34088 3 412 . 1 1 146 146 GLY N N 15 109.146 0.199 . 1 . . 377 . A 146 GLY N . 34088 3 413 . 1 1 147 147 TYR H H 1 7.090 0.034 . 1 . . 719 . A 147 TYR H . 34088 3 414 . 1 1 147 147 TYR CA C 13 58.575 0.06 . 1 . . 584 . A 147 TYR CA . 34088 3 415 . 1 1 147 147 TYR CB C 13 39.192 0.006 . 1 . . 583 . A 147 TYR CB . 34088 3 416 . 1 1 147 147 TYR N N 15 120.290 0.233 . 1 . . 585 . A 147 TYR N . 34088 3 417 . 1 1 148 148 ALA H H 1 8.186 0.019 . 1 . . 919 . A 148 ALA H . 34088 3 418 . 1 1 148 148 ALA C C 13 178.941 0.011 . 1 . . 280 . A 148 ALA C . 34088 3 419 . 1 1 148 148 ALA CA C 13 51.354 0.093 . 1 . . 247 . A 148 ALA CA . 34088 3 420 . 1 1 148 148 ALA CB C 13 18.071 0.022 . 1 . . 246 . A 148 ALA CB . 34088 3 421 . 1 1 148 148 ALA N N 15 122.780 0.235 . 1 . . 553 . A 148 ALA N . 34088 3 422 . 1 1 149 149 ASP H H 1 8.260 0.042 . 1 . . 749 . A 149 ASP H . 34088 3 423 . 1 1 149 149 ASP C C 13 176.823 . . 1 . . 767 . A 149 ASP C . 34088 3 424 . 1 1 149 149 ASP CA C 13 56.910 0.244 . 1 . . 555 . A 149 ASP CA . 34088 3 425 . 1 1 149 149 ASP CB C 13 41.713 0.174 . 1 . . 554 . A 149 ASP CB . 34088 3 426 . 1 1 149 149 ASP N N 15 115.492 0.187 . 1 . . 556 . A 149 ASP N . 34088 3 427 . 1 1 150 150 THR H H 1 8.440 0.037 . 1 . . 711 . A 150 THR H . 34088 3 428 . 1 1 150 150 THR C C 13 173.373 . . 1 . . 603 . A 150 THR C . 34088 3 429 . 1 1 150 150 THR CA C 13 62.437 0.065 . 1 . . 22 . A 150 THR CA . 34088 3 430 . 1 1 150 150 THR CB C 13 71.321 0.02 . 1 . . 23 . A 150 THR CB . 34088 3 431 . 1 1 150 150 THR N N 15 118.110 0.252 . 1 . . 461 . A 150 THR N . 34088 3 432 . 1 1 151 151 ARG H H 1 8.939 0.027 . 1 . . 813 . A 151 ARG H . 34088 3 433 . 1 1 151 151 ARG C C 13 173.799 . . 1 . . 552 . A 151 ARG C . 34088 3 434 . 1 1 151 151 ARG CA C 13 54.908 0.156 . 1 . . 812 . A 151 ARG CA . 34088 3 435 . 1 1 151 151 ARG CB C 13 31.402 0.007 . 1 . . 457 . A 151 ARG CB . 34088 3 436 . 1 1 151 151 ARG N N 15 124.849 0.193 . 1 . . 811 . A 151 ARG N . 34088 3 437 . 1 1 152 152 VAL C C 13 173.566 . . 1 . . 964 . A 152 VAL C . 34088 3 438 . 1 1 152 152 VAL CA C 13 59.958 0.034 . 1 . . 1217 . A 152 VAL CA . 34088 3 439 . 1 1 152 152 VAL CB C 13 35.676 . . 1 . . 977 . A 152 VAL CB . 34088 3 440 . 1 1 153 153 GLU H H 1 9.113 0.045 . 1 . . 963 . A 153 GLU H . 34088 3 441 . 1 1 153 153 GLU C C 13 173.673 0.073 . 1 . . 775 . A 153 GLU C . 34088 3 442 . 1 1 153 153 GLU CA C 13 54.102 0.151 . 1 . . 666 . A 153 GLU CA . 34088 3 443 . 1 1 153 153 GLU CB C 13 36.252 0.123 . 1 . . 621 . A 153 GLU CB . 34088 3 444 . 1 1 153 153 GLU N N 15 127.780 0.262 . 1 . . 962 . A 153 GLU N . 34088 3 445 . 1 1 154 154 THR H H 1 9.017 0.033 . 1 . . 737 . A 154 THR H . 34088 3 446 . 1 1 154 154 THR C C 13 169.434 0.101 . 1 . . 481 . A 154 THR C . 34088 3 447 . 1 1 154 154 THR CA C 13 59.985 0.151 . 1 . . 28 . A 154 THR CA . 34088 3 448 . 1 1 154 154 THR CB C 13 70.206 0.02 . 1 . . 29 . A 154 THR CB . 34088 3 449 . 1 1 154 154 THR N N 15 122.099 0.196 . 1 . . 469 . A 154 THR N . 34088 3 450 . 1 1 155 155 GLU H H 1 5.427 0.09 . 1 . . 738 . A 155 GLU H . 34088 3 451 . 1 1 155 155 GLU C C 13 175.891 0.02 . 1 . . 870 . A 155 GLU C . 34088 3 452 . 1 1 155 155 GLU CA C 13 56.231 0.166 . 1 . . 619 . A 155 GLU CA . 34088 3 453 . 1 1 155 155 GLU CB C 13 31.004 0.058 . 1 . . 678 . A 155 GLU CB . 34088 3 454 . 1 1 155 155 GLU N N 15 123.928 0.127 . 1 . . 620 . A 155 GLU N . 34088 3 455 . 1 1 156 156 THR H H 1 8.938 0.081 . 1 . . 976 . A 156 THR H . 34088 3 456 . 1 1 156 156 THR C C 13 171.855 0.12 . 1 . . 482 . A 156 THR C . 34088 3 457 . 1 1 156 156 THR CA C 13 60.247 0.109 . 1 . . 33 . A 156 THR CA . 34088 3 458 . 1 1 156 156 THR CB C 13 70.938 0.037 . 1 . . 32 . A 156 THR CB . 34088 3 459 . 1 1 156 156 THR N N 15 122.628 0.443 . 1 . . 468 . A 156 THR N . 34088 3 460 . 1 1 157 157 GLY H H 1 8.728 0.037 . 1 . . 751 . A 157 GLY H . 34088 3 461 . 1 1 157 157 GLY C C 13 172.017 0.095 . 1 . . 361 . A 157 GLY C . 34088 3 462 . 1 1 157 157 GLY CA C 13 47.902 0.083 . 1 . . 362 . A 157 GLY CA . 34088 3 463 . 1 1 157 157 GLY N N 15 113.814 0.166 . 1 . . 363 . A 157 GLY N . 34088 3 464 . 1 1 158 158 LEU H H 1 8.533 0.03 . 1 . . 732 . A 158 LEU H . 34088 3 465 . 1 1 158 158 LEU C C 13 176.077 0.052 . 1 . . 134 . A 158 LEU C . 34088 3 466 . 1 1 158 158 LEU CA C 13 53.091 0.106 . 1 . . 125 . A 158 LEU CA . 34088 3 467 . 1 1 158 158 LEU CB C 13 46.114 0.064 . 1 . . 113 . A 158 LEU CB . 34088 3 468 . 1 1 158 158 LEU N N 15 118.442 0.109 . 1 . . 490 . A 158 LEU N . 34088 3 469 . 1 1 159 159 GLN H H 1 9.100 0.053 . 1 . . 822 . A 159 GLN H . 34088 3 470 . 1 1 159 159 GLN C C 13 174.775 0.107 . 1 . . 772 . A 159 GLN C . 34088 3 471 . 1 1 159 159 GLN CA C 13 54.016 0.054 . 1 . . 652 . A 159 GLN CA . 34088 3 472 . 1 1 159 159 GLN CB C 13 32.698 0.146 . 1 . . 653 . A 159 GLN CB . 34088 3 473 . 1 1 159 159 GLN N N 15 120.294 0.202 . 1 . . 821 . A 159 GLN N . 34088 3 474 . 1 1 160 160 TYR H H 1 9.924 0.079 . 1 . . 1169 . A 160 TYR H . 34088 3 475 . 1 1 160 160 TYR C C 13 174.700 0.027 . 1 . . 909 . A 160 TYR C . 34088 3 476 . 1 1 160 160 TYR CA C 13 56.592 0.189 . 1 . . 339 . A 160 TYR CA . 34088 3 477 . 1 1 160 160 TYR CB C 13 42.223 0.239 . 1 . . 338 . A 160 TYR CB . 34088 3 478 . 1 1 160 160 TYR N N 15 130.769 0.166 . 1 . . 340 . A 160 TYR N . 34088 3 479 . 1 1 161 161 THR H H 1 8.329 0.019 . 1 . . 900 . A 161 THR H . 34088 3 480 . 1 1 161 161 THR C C 13 173.817 0.238 . 1 . . 570 . A 161 THR C . 34088 3 481 . 1 1 161 161 THR CA C 13 63.058 0.273 . 1 . . 11 . A 161 THR CA . 34088 3 482 . 1 1 161 161 THR CB C 13 70.046 0.076 . 1 . . 12 . A 161 THR CB . 34088 3 483 . 1 1 161 161 THR N N 15 124.297 0.556 . 1 . . 462 . A 161 THR N . 34088 3 484 . 1 1 162 162 PHE H H 1 8.416 0.095 . 1 . . 924 . A 162 PHE H . 34088 3 485 . 1 1 162 162 PHE C C 13 176.535 . . 1 . . 616 . A 162 PHE C . 34088 3 486 . 1 1 162 162 PHE CA C 13 61.362 0.121 . 1 . . 335 . A 162 PHE CA . 34088 3 487 . 1 1 162 162 PHE CB C 13 39.714 0.001 . 1 . . 334 . A 162 PHE CB . 34088 3 488 . 1 1 162 162 PHE N N 15 125.662 0.49 . 1 . . 336 . A 162 PHE N . 34088 3 489 . 1 1 163 163 ASN H H 1 8.240 0.052 . 1 . . 739 . A 163 ASN H . 34088 3 490 . 1 1 163 163 ASN C C 13 174.168 . . 1 . . 617 . A 163 ASN C . 34088 3 491 . 1 1 163 163 ASN CA C 13 52.962 0.095 . 1 . . 614 . A 163 ASN CA . 34088 3 492 . 1 1 163 163 ASN CB C 13 38.496 . . 1 . . 613 . A 163 ASN CB . 34088 3 493 . 1 1 163 163 ASN N N 15 111.279 0.26 . 1 . . 615 . A 163 ASN N . 34088 3 494 . 1 1 164 164 GLU H H 1 8.931 0.059 . 1 . . 750 . A 164 GLU H . 34088 3 495 . 1 1 164 164 GLU C C 13 176.562 . . 1 . . 611 . A 164 GLU C . 34088 3 496 . 1 1 164 164 GLU CA C 13 59.434 0.082 . 1 . . 567 . A 164 GLU CA . 34088 3 497 . 1 1 164 164 GLU CB C 13 29.117 0.086 . 1 . . 569 . A 164 GLU CB . 34088 3 498 . 1 1 164 164 GLU N N 15 114.643 0.185 . 1 . . 568 . A 164 GLU N . 34088 3 499 . 1 1 165 165 THR H H 1 8.759 0.039 . 1 . . 1213 . A 165 THR H . 34088 3 500 . 1 1 165 165 THR C C 13 173.906 0.075 . 1 . . 612 . A 165 THR C . 34088 3 501 . 1 1 165 165 THR CA C 13 64.578 0.238 . 1 . . 4 . A 165 THR CA . 34088 3 502 . 1 1 165 165 THR CB C 13 70.375 0.066 . 1 . . 5 . A 165 THR CB . 34088 3 503 . 1 1 165 165 THR N N 15 115.985 0.452 . 1 . . 1212 . A 165 THR N . 34088 3 504 . 1 1 166 166 VAL H H 1 7.965 0.046 . 1 . . 920 . A 166 VAL H . 34088 3 505 . 1 1 166 166 VAL C C 13 174.166 . . 1 . . 563 . A 166 VAL C . 34088 3 506 . 1 1 166 166 VAL CA C 13 63.169 0.0 . 1 . . 1385 . A 166 VAL CA . 34088 3 507 . 1 1 166 166 VAL CB C 13 35.006 0.051 . 1 . . 560 . A 166 VAL CB . 34088 3 508 . 1 1 166 166 VAL N N 15 118.966 0.117 . 1 . . 561 . A 166 VAL N . 34088 3 509 . 1 1 167 167 ALA H H 1 8.185 0.032 . 1 . . 672 . A 167 ALA H . 34088 3 510 . 1 1 167 167 ALA C C 13 172.971 0.169 . 1 . . 269 . A 167 ALA C . 34088 3 511 . 1 1 167 167 ALA CA C 13 50.858 0.077 . 1 . . 253 . A 167 ALA CA . 34088 3 512 . 1 1 167 167 ALA CB C 13 23.231 0.125 . 1 . . 252 . A 167 ALA CB . 34088 3 513 . 1 1 167 167 ALA N N 15 128.798 0.237 . 1 . . 263 . A 167 ALA N . 34088 3 514 . 1 1 168 168 LEU H H 1 9.051 0.078 . 1 . . 742 . A 168 LEU H . 34088 3 515 . 1 1 168 168 LEU C C 13 175.678 0.037 . 1 . . 133 . A 168 LEU C . 34088 3 516 . 1 1 168 168 LEU CA C 13 54.262 0.076 . 1 . . 122 . A 168 LEU CA . 34088 3 517 . 1 1 168 168 LEU CB C 13 47.703 0.037 . 1 . . 121 . A 168 LEU CB . 34088 3 518 . 1 1 168 168 LEU N N 15 116.784 0.233 . 1 . . 587 . A 168 LEU N . 34088 3 519 . 1 1 169 169 ARG H H 1 9.418 0.058 . 1 . . 773 . A 169 ARG H . 34088 3 520 . 1 1 169 169 ARG HE H 1 7.140 . . 1 . . 914 . A 169 ARG HE . 34088 3 521 . 1 1 169 169 ARG C C 13 175.680 0.165 . 1 . . 588 . A 169 ARG C . 34088 3 522 . 1 1 169 169 ARG CA C 13 54.829 0.112 . 1 . . 454 . A 169 ARG CA . 34088 3 523 . 1 1 169 169 ARG CB C 13 34.189 0.046 . 1 . . 456 . A 169 ARG CB . 34088 3 524 . 1 1 169 169 ARG CG C 13 27.731 . . 1 . . 453 . A 169 ARG CG . 34088 3 525 . 1 1 169 169 ARG N N 15 124.624 0.236 . 1 . . 589 . A 169 ARG N . 34088 3 526 . 1 1 170 170 VAL H H 1 8.941 0.04 . 1 . . 713 . A 170 VAL H . 34088 3 527 . 1 1 170 170 VAL C C 13 172.992 . . 1 . . 562 . A 170 VAL C . 34088 3 528 . 1 1 170 170 VAL CA C 13 63.064 0.131 . 1 . . 558 . A 170 VAL CA . 34088 3 529 . 1 1 170 170 VAL CB C 13 33.999 0.119 . 1 . . 557 . A 170 VAL CB . 34088 3 530 . 1 1 170 170 VAL N N 15 122.650 0.26 . 1 . . 559 . A 170 VAL N . 34088 3 531 . 1 1 171 171 ASN H H 1 9.640 0.011 . 1 . . 942 . A 171 ASN H . 34088 3 532 . 1 1 171 171 ASN C C 13 174.717 0.018 . 1 . . 1264 . A 171 ASN C . 34088 3 533 . 1 1 171 171 ASN CA C 13 51.333 0.094 . 1 . . 945 . A 171 ASN CA . 34088 3 534 . 1 1 171 171 ASN CB C 13 42.890 0.226 . 1 . . 943 . A 171 ASN CB . 34088 3 535 . 1 1 171 171 ASN N N 15 121.895 0.125 . 1 . . 944 . A 171 ASN N . 34088 3 536 . 1 1 172 172 TYR H H 1 9.686 0.034 . 1 . . 948 . A 172 TYR H . 34088 3 537 . 1 1 172 172 TYR C C 13 173.081 0.117 . 1 . . 946 . A 172 TYR C . 34088 3 538 . 1 1 172 172 TYR CA C 13 57.510 0.103 . 1 . . 861 . A 172 TYR CA . 34088 3 539 . 1 1 172 172 TYR CB C 13 41.857 0.007 . 1 . . 947 . A 172 TYR CB . 34088 3 540 . 1 1 172 172 TYR N N 15 122.296 0.133 . 1 . . 1160 . A 172 TYR N . 34088 3 541 . 1 1 173 173 TYR H H 1 8.486 0.038 . 1 . . 938 . A 173 TYR H . 34088 3 542 . 1 1 173 173 TYR C C 13 172.100 0.051 . 1 . . 939 . A 173 TYR C . 34088 3 543 . 1 1 173 173 TYR CA C 13 56.134 0.114 . 1 . . 937 . A 173 TYR CA . 34088 3 544 . 1 1 173 173 TYR CB C 13 43.142 0.063 . 1 . . 940 . A 173 TYR CB . 34088 3 545 . 1 1 173 173 TYR N N 15 127.923 0.21 . 1 . . 936 . A 173 TYR N . 34088 3 546 . 1 1 174 174 LEU H H 1 7.563 0.051 . 1 . . 756 . A 174 LEU H . 34088 3 547 . 1 1 174 174 LEU C C 13 174.168 0.054 . 1 . . 130 . A 174 LEU C . 34088 3 548 . 1 1 174 174 LEU CA C 13 52.987 0.107 . 1 . . 109 . A 174 LEU CA . 34088 3 549 . 1 1 174 174 LEU CB C 13 45.817 0.086 . 1 . . 108 . A 174 LEU CB . 34088 3 550 . 1 1 174 174 LEU N N 15 126.579 0.133 . 1 . . 491 . A 174 LEU N . 34088 3 551 . 1 1 175 175 GLU H H 1 8.756 0.014 . 1 . . 965 . A 175 GLU H . 34088 3 552 . 1 1 175 175 GLU CA C 13 55.081 0.125 . 1 . . 966 . A 175 GLU CA . 34088 3 553 . 1 1 175 175 GLU CB C 13 32.826 0.002 . 1 . . 968 . A 175 GLU CB . 34088 3 554 . 1 1 175 175 GLU N N 15 124.205 0.131 . 1 . . 967 . A 175 GLU N . 34088 3 555 . 1 1 194 194 ILE H H 1 8.841 0.031 . 1 . . 1216 . A 194 ILE H . 34088 3 556 . 1 1 194 194 ILE C C 13 175.447 . . 1 . . 971 . A 194 ILE C . 34088 3 557 . 1 1 194 194 ILE CA C 13 59.583 0.066 . 1 . . 1215 . A 194 ILE CA . 34088 3 558 . 1 1 194 194 ILE CB C 13 39.175 0.061 . 1 . . 959 . A 194 ILE CB . 34088 3 559 . 1 1 194 194 ILE N N 15 117.563 0.078 . 1 . . 1214 . A 194 ILE N . 34088 3 560 . 1 1 195 195 ARG H H 1 9.480 0.028 . 1 . . 846 . A 195 ARG H . 34088 3 561 . 1 1 195 195 ARG C C 13 173.609 0.092 . 1 . . 548 . A 195 ARG C . 34088 3 562 . 1 1 195 195 ARG CA C 13 55.127 0.085 . 1 . . 451 . A 195 ARG CA . 34088 3 563 . 1 1 195 195 ARG CB C 13 33.356 0.107 . 1 . . 452 . A 195 ARG CB . 34088 3 564 . 1 1 195 195 ARG N N 15 126.346 0.227 . 1 . . 845 . A 195 ARG N . 34088 3 565 . 1 1 196 196 ALA H H 1 8.567 0.037 . 1 . . 715 . A 196 ALA H . 34088 3 566 . 1 1 196 196 ALA C C 13 175.421 0.103 . 1 . . 272 . A 196 ALA C . 34088 3 567 . 1 1 196 196 ALA CA C 13 49.907 0.045 . 1 . . 245 . A 196 ALA CA . 34088 3 568 . 1 1 196 196 ALA CB C 13 22.106 0.128 . 1 . . 244 . A 196 ALA CB . 34088 3 569 . 1 1 196 196 ALA N N 15 124.497 0.239 . 1 . . 258 . A 196 ALA N . 34088 3 570 . 1 1 197 197 TYR H H 1 9.637 0.062 . 1 . . 671 . A 197 TYR H . 34088 3 571 . 1 1 197 197 TYR C C 13 174.554 0.074 . 1 . . 496 . A 197 TYR C . 34088 3 572 . 1 1 197 197 TYR CA C 13 56.272 0.057 . 1 . . 296 . A 197 TYR CA . 34088 3 573 . 1 1 197 197 TYR CB C 13 42.687 0.066 . 1 . . 295 . A 197 TYR CB . 34088 3 574 . 1 1 197 197 TYR N N 15 117.497 0.222 . 1 . . 297 . A 197 TYR N . 34088 3 575 . 1 1 198 198 LEU H H 1 8.349 0.039 . 1 . . 723 . A 198 LEU H . 34088 3 576 . 1 1 198 198 LEU CA C 13 51.747 0.12 . 1 . . 102 . A 198 LEU CA . 34088 3 577 . 1 1 198 198 LEU CB C 13 44.599 0.046 . 1 . . 80 . A 198 LEU CB . 34088 3 578 . 1 1 198 198 LEU N N 15 123.729 0.182 . 1 . . 494 . A 198 LEU N . 34088 3 579 . 1 1 199 199 PRO C C 13 177.671 . . 1 . . 488 . A 199 PRO C . 34088 3 580 . 1 1 199 199 PRO CA C 13 64.443 0.195 . 1 . . 51 . A 199 PRO CA . 34088 3 581 . 1 1 199 199 PRO CB C 13 31.999 0.025 . 1 . . 49 . A 199 PRO CB . 34088 3 582 . 1 1 200 200 LEU H H 1 9.513 0.044 . 1 . . 790 . A 200 LEU H . 34088 3 583 . 1 1 200 200 LEU C C 13 178.940 0.087 . 1 . . 86 . A 200 LEU C . 34088 3 584 . 1 1 200 200 LEU CA C 13 53.551 0.131 . 1 . . 791 . A 200 LEU CA . 34088 3 585 . 1 1 200 200 LEU CB C 13 43.297 0.097 . 1 . . 789 . A 200 LEU CB . 34088 3 586 . 1 1 200 200 LEU N N 15 127.164 0.494 . 1 . . 788 . A 200 LEU N . 34088 3 587 . 1 1 201 201 THR H H 1 9.599 0.068 . 1 . . 769 . A 201 THR H . 34088 3 588 . 1 1 201 201 THR C C 13 174.113 . . 1 . . 493 . A 201 THR C . 34088 3 589 . 1 1 201 201 THR CA C 13 61.913 0.101 . 1 . . 16 . A 201 THR CA . 34088 3 590 . 1 1 201 201 THR CB C 13 70.291 0.106 . 1 . . 17 . A 201 THR CB . 34088 3 591 . 1 1 201 201 THR N N 15 122.027 0.35 . 1 . . 135 . A 201 THR N . 34088 3 592 . 1 1 202 202 LEU H H 1 8.459 0.039 . 1 . . 760 . A 202 LEU H . 34088 3 593 . 1 1 202 202 LEU C C 13 176.493 0.032 . 1 . . 96 . A 202 LEU C . 34088 3 594 . 1 1 202 202 LEU CA C 13 52.413 0.068 . 1 . . 99 . A 202 LEU CA . 34088 3 595 . 1 1 202 202 LEU CB C 13 42.902 0.192 . 1 . . 95 . A 202 LEU CB . 34088 3 596 . 1 1 202 202 LEU N N 15 128.363 0.311 . 1 . . 489 . A 202 LEU N . 34088 3 597 . 1 1 203 203 GLY H H 1 8.567 0.068 . 1 . . 740 . A 203 GLY H . 34088 3 598 . 1 1 203 203 GLY C C 13 175.996 0.122 . 1 . . 364 . A 203 GLY C . 34088 3 599 . 1 1 203 203 GLY CA C 13 47.531 0.075 . 1 . . 365 . A 203 GLY CA . 34088 3 600 . 1 1 203 203 GLY N N 15 111.679 0.243 . 1 . . 366 . A 203 GLY N . 34088 3 601 . 1 1 204 204 ASN H H 1 9.375 0.056 . 1 . . 1173 . A 204 ASN H . 34088 3 602 . 1 1 204 204 ASN C C 13 174.414 0.147 . 1 . . 1251 . A 204 ASN C . 34088 3 603 . 1 1 204 204 ASN CA C 13 54.735 0.139 . 1 . . 703 . A 204 ASN CA . 34088 3 604 . 1 1 204 204 ASN CB C 13 38.939 0.09 . 1 . . 702 . A 204 ASN CB . 34088 3 605 . 1 1 204 204 ASN N N 15 126.723 0.143 . 1 . . 1174 . A 204 ASN N . 34088 3 606 . 1 1 205 205 HIS H H 1 8.530 0.107 . 1 . . 957 . A 205 HIS H . 34088 3 607 . 1 1 205 205 HIS C C 13 176.159 . . 1 . . 186 . A 205 HIS C . 34088 3 608 . 1 1 205 205 HIS CA C 13 55.894 0.161 . 1 . . 177 . A 205 HIS CA . 34088 3 609 . 1 1 205 205 HIS CB C 13 32.996 0.04 . 1 . . 176 . A 205 HIS CB . 34088 3 610 . 1 1 205 205 HIS N N 15 121.163 0.214 . 1 . . 353 . A 205 HIS N . 34088 3 611 . 1 1 206 206 SER H H 1 9.399 0.036 . 1 . . 823 . A 206 SER H . 34088 3 612 . 1 1 206 206 SER C C 13 173.062 0.019 . 1 . . 972 . A 206 SER C . 34088 3 613 . 1 1 206 206 SER CA C 13 57.956 0.07 . 1 . . 412 . A 206 SER CA . 34088 3 614 . 1 1 206 206 SER CB C 13 65.228 0.041 . 1 . . 411 . A 206 SER CB . 34088 3 615 . 1 1 206 206 SER N N 15 120.258 0.202 . 1 . . 413 . A 206 SER N . 34088 3 616 . 1 1 207 207 VAL H H 1 8.734 0.092 . 1 . . 958 . A 207 VAL H . 34088 3 617 . 1 1 207 207 VAL C C 13 175.207 . . 1 . . 768 . A 207 VAL C . 34088 3 618 . 1 1 207 207 VAL CA C 13 61.296 0.049 . 1 . . 743 . A 207 VAL CA . 34088 3 619 . 1 1 207 207 VAL CB C 13 35.054 0.073 . 1 . . 1218 . A 207 VAL CB . 34088 3 620 . 1 1 207 207 VAL N N 15 124.315 0.251 . 1 . . 912 . A 207 VAL N . 34088 3 621 . 1 1 208 208 THR H H 1 9.985 0.059 . 1 . . 709 . A 208 THR H . 34088 3 622 . 1 1 208 208 THR CA C 13 59.382 0.029 . 1 . . 35 . A 208 THR CA . 34088 3 623 . 1 1 208 208 THR CB C 13 71.266 0.002 . 1 . . 36 . A 208 THR CB . 34088 3 624 . 1 1 208 208 THR N N 15 121.837 0.179 . 1 . . 467 . A 208 THR N . 34088 3 625 . 1 1 209 209 PRO C C 13 176.111 . . 1 . . 598 . A 209 PRO C . 34088 3 626 . 1 1 209 209 PRO CA C 13 62.397 0.087 . 1 . . 56 . A 209 PRO CA . 34088 3 627 . 1 1 209 209 PRO CB C 13 32.717 0.006 . 1 . . 54 . A 209 PRO CB . 34088 3 628 . 1 1 210 210 TYR H H 1 9.024 0.074 . 1 . . 901 . A 210 TYR H . 34088 3 629 . 1 1 210 210 TYR C C 13 172.953 0.016 . 1 . . 1133 . A 210 TYR C . 34088 3 630 . 1 1 210 210 TYR CA C 13 57.127 0.085 . 1 . . 595 . A 210 TYR CA . 34088 3 631 . 1 1 210 210 TYR CB C 13 42.557 0.126 . 1 . . 594 . A 210 TYR CB . 34088 3 632 . 1 1 210 210 TYR N N 15 118.758 0.282 . 1 . . 596 . A 210 TYR N . 34088 3 633 . 1 1 211 211 THR H H 1 9.010 0.044 . 1 . . 753 . A 211 THR H . 34088 3 634 . 1 1 211 211 THR CA C 13 59.473 0.046 . 1 . . 39 . A 211 THR CA . 34088 3 635 . 1 1 211 211 THR CB C 13 71.335 0.054 . 1 . . 38 . A 211 THR CB . 34088 3 636 . 1 1 211 211 THR N N 15 111.453 0.121 . 1 . . 752 . A 211 THR N . 34088 3 637 . 1 1 237 237 VAL C C 13 173.453 . . 1 . . 1101 . A 237 VAL C . 34088 3 638 . 1 1 237 237 VAL CA C 13 61.087 0.127 . 1 . . 1100 . A 237 VAL CA . 34088 3 639 . 1 1 238 238 GLY H H 1 8.257 0.02 . 1 . . 885 . A 238 GLY H . 34088 3 640 . 1 1 238 238 GLY C C 13 170.438 0.019 . 1 . . 886 . A 238 GLY C . 34088 3 641 . 1 1 238 238 GLY CA C 13 45.855 0.145 . 1 . . 884 . A 238 GLY CA . 34088 3 642 . 1 1 238 238 GLY N N 15 110.275 0.336 . 1 . . 883 . A 238 GLY N . 34088 3 643 . 1 1 239 239 LEU H H 1 9.218 0.029 . 1 . . 776 . A 239 LEU H . 34088 3 644 . 1 1 239 239 LEU C C 13 174.471 . . 1 . . 537 . A 239 LEU C . 34088 3 645 . 1 1 239 239 LEU CA C 13 55.178 0.084 . 1 . . 127 . A 239 LEU CA . 34088 3 646 . 1 1 239 239 LEU CB C 13 46.505 0.081 . 1 . . 115 . A 239 LEU CB . 34088 3 647 . 1 1 239 239 LEU N N 15 117.915 0.144 . 1 . . 535 . A 239 LEU N . 34088 3 648 . 1 1 240 240 PHE H H 1 8.262 0.029 . 1 . . 985 . A 240 PHE H . 34088 3 649 . 1 1 240 240 PHE C C 13 173.557 0.022 . 1 . . 1157 . A 240 PHE C . 34088 3 650 . 1 1 240 240 PHE CA C 13 57.111 0.089 . 1 . . 1156 . A 240 PHE CA . 34088 3 651 . 1 1 240 240 PHE CB C 13 42.491 0.028 . 1 . . 1233 . A 240 PHE CB . 34088 3 652 . 1 1 240 240 PHE N N 15 124.232 0.175 . 1 . . 984 . A 240 PHE N . 34088 3 653 . 1 1 241 241 TYR H H 1 9.423 0.075 . 1 . . 787 . A 241 TYR H . 34088 3 654 . 1 1 241 241 TYR C C 13 173.446 0.138 . 1 . . 926 . A 241 TYR C . 34088 3 655 . 1 1 241 241 TYR CA C 13 56.832 0.123 . 1 . . 910 . A 241 TYR CA . 34088 3 656 . 1 1 241 241 TYR CB C 13 42.698 0.235 . 1 . . 911 . A 241 TYR CB . 34088 3 657 . 1 1 241 241 TYR N N 15 130.017 0.316 . 1 . . 342 . A 241 TYR N . 34088 3 658 . 1 1 242 242 GLY H H 1 8.661 0.04 . 1 . . 830 . A 242 GLY H . 34088 3 659 . 1 1 242 242 GLY C C 13 170.737 0.086 . 1 . . 869 . A 242 GLY C . 34088 3 660 . 1 1 242 242 GLY CA C 13 44.462 0.133 . 1 . . 389 . A 242 GLY CA . 34088 3 661 . 1 1 242 242 GLY N N 15 113.974 0.324 . 1 . . 390 . A 242 GLY N . 34088 3 662 . 1 1 243 243 TYR H H 1 8.183 0.054 . 1 . . 718 . A 243 TYR H . 34088 3 663 . 1 1 243 243 TYR C C 13 173.760 . . 1 . . 1158 . A 243 TYR C . 34088 3 664 . 1 1 243 243 TYR CA C 13 58.452 0.038 . 1 . . 600 . A 243 TYR CA . 34088 3 665 . 1 1 243 243 TYR CB C 13 42.101 0.011 . 1 . . 601 . A 243 TYR CB . 34088 3 666 . 1 1 243 243 TYR N N 15 118.942 0.199 . 1 . . 599 . A 243 TYR N . 34088 3 667 . 1 1 244 244 ASP H H 1 6.578 0.043 . 1 . . 1057 . A 244 ASP H . 34088 3 668 . 1 1 244 244 ASP CA C 13 52.752 0.07 . 1 . . 814 . A 244 ASP CA . 34088 3 669 . 1 1 244 244 ASP CB C 13 42.882 0.169 . 1 . . 850 . A 244 ASP CB . 34088 3 670 . 1 1 244 244 ASP N N 15 125.923 0.174 . 1 . . 1056 . A 244 ASP N . 34088 3 671 . 1 1 245 245 PHE H H 1 8.672 0.028 . 1 . . 1106 . A 245 PHE H . 34088 3 672 . 1 1 245 245 PHE CA C 13 60.487 0.127 . 1 . . 324 . A 245 PHE CA . 34088 3 673 . 1 1 245 245 PHE N N 15 121.073 0.086 . 1 . . 323 . A 245 PHE N . 34088 3 674 . 1 1 249 249 LEU C C 13 176.046 0.16 . 1 . . 683 . A 249 LEU C . 34088 3 675 . 1 1 249 249 LEU CA C 13 55.279 . . 1 . . 105 . A 249 LEU CA . 34088 3 676 . 1 1 249 249 LEU CB C 13 44.386 . . 1 . . 104 . A 249 LEU CB . 34088 3 677 . 1 1 250 250 SER H H 1 9.778 0.029 . 1 . . 881 . A 250 SER H . 34088 3 678 . 1 1 250 250 SER C C 13 172.088 . . 1 . . 540 . A 250 SER C . 34088 3 679 . 1 1 250 250 SER CA C 13 58.257 0.073 . 1 . . 523 . A 250 SER CA . 34088 3 680 . 1 1 250 250 SER CB C 13 66.825 0.306 . 1 . . 524 . A 250 SER CB . 34088 3 681 . 1 1 250 250 SER N N 15 119.501 0.388 . 1 . . 880 . A 250 SER N . 34088 3 682 . 1 1 251 251 VAL H H 1 8.950 0.027 . 1 . . 978 . A 251 VAL H . 34088 3 683 . 1 1 251 251 VAL C C 13 175.429 0.02 . 1 . . 541 . A 251 VAL C . 34088 3 684 . 1 1 251 251 VAL CA C 13 59.383 0.088 . 1 . . 526 . A 251 VAL CA . 34088 3 685 . 1 1 251 251 VAL CB C 13 36.639 0.26 . 1 . . 525 . A 251 VAL CB . 34088 3 686 . 1 1 251 251 VAL N N 15 115.107 0.739 . 1 . . 527 . A 251 VAL N . 34088 3 687 . 1 1 252 252 SER H H 1 9.462 0.026 . 1 . . 741 . A 252 SER H . 34088 3 688 . 1 1 252 252 SER C C 13 172.824 0.159 . 1 . . 538 . A 252 SER C . 34088 3 689 . 1 1 252 252 SER CA C 13 57.402 0.13 . 1 . . 409 . A 252 SER CA . 34088 3 690 . 1 1 252 252 SER CB C 13 68.039 0.147 . 1 . . 408 . A 252 SER CB . 34088 3 691 . 1 1 252 252 SER N N 15 119.442 0.197 . 1 . . 410 . A 252 SER N . 34088 3 692 . 1 1 253 253 LEU H H 1 9.675 0.025 . 1 . . 925 . A 253 LEU H . 34088 3 693 . 1 1 253 253 LEU C C 13 175.191 . . 1 . . 132 . A 253 LEU C . 34088 3 694 . 1 1 253 253 LEU CA C 13 54.768 0.242 . 1 . . 123 . A 253 LEU CA . 34088 3 695 . 1 1 253 253 LEU CB C 13 47.086 0.061 . 1 . . 117 . A 253 LEU CB . 34088 3 696 . 1 1 253 253 LEU N N 15 121.809 0.229 . 1 . . 539 . A 253 LEU N . 34088 3 697 . 1 1 254 254 GLU H H 1 9.220 0.0 . 1 . . 1191 . A 254 GLU H . 34088 3 698 . 1 1 254 254 GLU CA C 13 55.430 0.024 . 1 . . 1189 . A 254 GLU CA . 34088 3 699 . 1 1 254 254 GLU N N 15 122.308 0.016 . 1 . . 1190 . A 254 GLU N . 34088 3 700 . 1 1 255 255 TYR H H 1 8.534 0.012 . 1 . . 1085 . A 255 TYR H . 34088 3 701 . 1 1 255 255 TYR CA C 13 57.065 0.099 . 1 . . 1084 . A 255 TYR CA . 34088 3 702 . 1 1 255 255 TYR N N 15 123.708 0.157 . 1 . . 1083 . A 255 TYR N . 34088 3 703 . 1 1 273 273 ALA C C 13 175.886 . . 1 . . 631 . A 273 ALA C . 34088 3 704 . 1 1 273 273 ALA CA C 13 51.258 0.184 . 1 . . 275 . A 273 ALA CA . 34088 3 705 . 1 1 274 274 GLY H H 1 8.929 0.033 . 1 . . 667 . A 274 GLY H . 34088 3 706 . 1 1 274 274 GLY C C 13 172.310 . . 1 . . 378 . A 274 GLY C . 34088 3 707 . 1 1 274 274 GLY CA C 13 46.371 0.054 . 1 . . 379 . A 274 GLY CA . 34088 3 708 . 1 1 274 274 GLY N N 15 105.184 0.265 . 1 . . 380 . A 274 GLY N . 34088 3 709 . 1 1 275 275 VAL H H 1 8.939 0.024 . 1 . . 1162 . A 275 VAL H . 34088 3 710 . 1 1 275 275 VAL C C 13 173.777 . . 1 . . 637 . A 275 VAL C . 34088 3 711 . 1 1 275 275 VAL CA C 13 59.717 0.028 . 1 . . 636 . A 275 VAL CA . 34088 3 712 . 1 1 275 275 VAL CB C 13 35.594 0.054 . 1 . . 1132 . A 275 VAL CB . 34088 3 713 . 1 1 275 275 VAL N N 15 119.842 0.314 . 1 . . 635 . A 275 VAL N . 34088 3 714 . 1 1 276 276 GLY H H 1 9.232 0.048 . 1 . . 975 . A 276 GLY H . 34088 3 715 . 1 1 276 276 GLY C C 13 172.012 0.075 . 1 . . 1159 . A 276 GLY C . 34088 3 716 . 1 1 276 276 GLY CA C 13 45.920 0.063 . 1 . . 370 . A 276 GLY CA . 34088 3 717 . 1 1 276 276 GLY N N 15 112.001 0.259 . 1 . . 371 . A 276 GLY N . 34088 3 718 . 1 1 277 277 VAL H H 1 8.884 0.02 . 1 . . 1129 . A 277 VAL H . 34088 3 719 . 1 1 277 277 VAL CA C 13 60.176 0.054 . 1 . . 1208 . A 277 VAL CA . 34088 3 720 . 1 1 277 277 VAL CB C 13 35.867 0.155 . 1 . . 1209 . A 277 VAL CB . 34088 3 721 . 1 1 277 277 VAL N N 15 115.955 0.274 . 1 . . 998 . A 277 VAL N . 34088 3 722 . 1 1 278 278 ASN H H 1 9.052 0.032 . 1 . . 1131 . A 278 ASN H . 34088 3 723 . 1 1 278 278 ASN HD21 H 1 7.247 . . 1 . . 1275 . A 278 ASN HD21 . 34088 3 724 . 1 1 278 278 ASN C C 13 172.885 0.093 . 1 . . 1150 . A 278 ASN C . 34088 3 725 . 1 1 278 278 ASN CA C 13 53.499 0.019 . 1 . . 1200 . A 278 ASN CA . 34088 3 726 . 1 1 278 278 ASN CB C 13 44.680 0.168 . 1 . . 1201 . A 278 ASN CB . 34088 3 727 . 1 1 278 278 ASN N N 15 123.379 0.267 . 1 . . 1130 . A 278 ASN N . 34088 3 728 . 1 1 278 278 ASN ND2 N 15 114.717 . . 1 . . 1274 . A 278 ASN ND2 . 34088 3 729 . 1 1 279 279 TYR H H 1 10.088 0.049 . 1 . . 980 . A 279 TYR H . 34088 3 730 . 1 1 279 279 TYR C C 13 173.687 0.063 . 1 . . 1102 . A 279 TYR C . 34088 3 731 . 1 1 279 279 TYR CA C 13 57.299 0.033 . 1 . . 1210 . A 279 TYR CA . 34088 3 732 . 1 1 279 279 TYR CB C 13 41.944 . . 1 . . 1211 . A 279 TYR CB . 34088 3 733 . 1 1 279 279 TYR N N 15 126.780 0.166 . 1 . . 979 . A 279 TYR N . 34088 3 734 . 1 1 280 280 SER H H 1 8.330 0.024 . 1 . . 986 . A 280 SER H . 34088 3 735 . 1 1 280 280 SER C C 13 173.647 0.068 . 1 . . 1221 . A 280 SER C . 34088 3 736 . 1 1 280 280 SER CA C 13 56.442 . . 1 . . 407 . A 280 SER CA . 34088 3 737 . 1 1 280 280 SER CB C 13 66.361 0.04 . 1 . . 406 . A 280 SER CB . 34088 3 738 . 1 1 280 280 SER N N 15 123.965 0.106 . 1 . . 1223 . A 280 SER N . 34088 3 739 . 1 1 281 281 PHE H H 1 8.694 0.082 . 1 . . 1222 . A 281 PHE H . 34088 3 740 . 1 1 281 281 PHE CA C 13 58.776 0.005 . 1 . . 1248 . A 281 PHE CA . 34088 3 741 . 1 1 281 281 PHE N N 15 127.113 0.063 . 1 . . 1250 . A 281 PHE N . 34088 3 stop_ save_ ######################### # Spectral peak lists # ######################### save_spectral_peak_list_1 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_list_1 _Spectral_peak_list.Entry_ID 34088 _Spectral_peak_list.ID 1 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 2 _Spectral_peak_list.Experiment_name '3D (H)NHH RFDR 2ms' _Spectral_peak_list.Experiment_class . _Spectral_peak_list.Experiment_type . _Spectral_peak_list.Number_of_spectral_dimensions 3 _Spectral_peak_list.Chemical_shift_list . _Spectral_peak_list.Assigned_chem_shift_list_ID . _Spectral_peak_list.Assigned_chem_shift_list_label . _Spectral_peak_list.Details . _Spectral_peak_list.Text_data_format text _Spectral_peak_list.Text_data ; # Number of dimensions 3 # INAME 1 H # INAME 2 HN # INAME 3 N 300 8.474 127.930 9.752 1 T 5.248e+07 0.00e+00 a 0 0 0 0 0 301 8.501 121.243 9.586 1 T 8.066e+07 0.00e+00 a 0 0 0 0 0 302 6.146 128.428 8.304 1 T 4.187e+07 0.00e+00 a 0 0 0 0 0 308 8.303 109.089 7.089 1 T 3.561e+07 0.00e+00 a 0 0 0 0 0 309 8.260 115.205 7.087 1 T 5.972e+07 0.00e+00 a 0 0 0 0 0 310 9.196 111.746 9.478 1 T 4.909e+07 0.00e+00 a 0 0 0 0 0 311 9.210 116.855 10.073 1 T 6.124e+07 0.00e+00 a 0 0 0 0 0 313 10.305 119.463 9.079 1 T 3.159e+07 0.00e+00 a 0 0 0 0 0 317 9.706 132.773 8.921 1 T 2.923e+07 0.00e+00 a 0 0 0 0 0 318 10.084 130.938 9.229 1 T 3.949e+07 0.00e+00 a 0 0 0 0 0 320 10.034 130.861 9.143 1 T 3.435e+07 0.00e+00 a 0 0 0 0 0 325 9.407 130.020 9.682 1 T 3.563e+07 0.00e+00 a 0 0 0 0 0 333 9.636 128.881 9.771 1 T 1.075e+08 0.00e+00 a 0 0 0 0 0 338 9.077 127.951 10.296 1 T 3.426e+07 0.00e+00 a 0 0 0 0 0 343 9.601 127.055 8.510 1 T 6.794e+07 0.00e+00 a 0 0 0 0 0 347 9.611 126.783 8.718 1 T 2.751e+07 0.00e+00 a 0 0 0 0 0 350 10.139 126.653 9.414 1 T 4.487e+07 0.00e+00 a 0 0 0 0 0 351 9.785 126.609 9.170 1 T 4.890e+07 0.00e+00 a 0 0 0 0 0 356 7.514 126.440 9.038 1 T 7.268e+07 0.00e+00 a 0 0 0 0 0 357 8.606 126.262 9.518 1 T 3.488e+07 0.00e+00 a 0 0 0 0 0 359 7.496 125.884 8.769 1 T 2.969e+07 0.00e+00 a 0 0 0 0 0 362 9.108 125.522 8.759 1 T 2.869e+07 0.00e+00 a 0 0 0 0 0 363 9.072 125.495 8.555 1 T 4.844e+07 0.00e+00 a 0 0 0 0 0 364 8.971 125.052 9.264 1 T 8.720e+07 0.00e+00 a 0 0 0 0 0 366 9.807 124.969 9.202 1 T 8.608e+07 0.00e+00 a 0 0 0 0 0 368 8.700 124.905 9.687 1 T 2.886e+07 0.00e+00 a 0 0 0 0 0 369 8.638 124.867 9.046 1 T 5.641e+07 0.00e+00 a 0 0 0 0 0 372 8.324 124.956 7.927 1 T 5.661e+07 0.00e+00 a 0 0 0 0 0 376 9.170 124.370 9.425 1 T 4.763e+07 0.00e+00 a 0 0 0 0 0 381 8.720 124.064 9.561 1 T 5.643e+07 0.00e+00 a 0 0 0 0 0 383 7.665 123.927 8.517 1 T 5.465e+07 0.00e+00 a 0 0 0 0 0 384 9.416 123.722 8.807 1 T 3.130e+07 0.00e+00 a 0 0 0 0 0 386 5.402 123.711 6.918 1 T 2.806e+07 0.00e+00 a 0 0 0 0 0 388 9.342 123.618 8.729 1 T 3.710e+07 0.00e+00 a 0 0 0 0 0 391 8.581 123.564 9.250 1 T 4.662e+07 0.00e+00 a 0 0 0 0 0 395 8.665 123.411 9.080 1 T 3.562e+07 0.00e+00 a 0 0 0 0 0 396 9.233 123.334 9.747 1 T 7.539e+07 0.00e+00 a 0 0 0 0 0 397 8.997 123.199 7.083 1 T 4.294e+07 0.00e+00 a 0 0 0 0 0 398 9.680 122.965 9.251 1 T 4.295e+07 0.00e+00 a 0 0 0 0 0 400 9.593 122.918 8.604 1 T 4.247e+07 0.00e+00 a 0 0 0 0 0 402 8.560 122.776 8.162 1 T 3.034e+07 0.00e+00 a 0 0 0 0 0 405 8.993 122.541 9.722 1 T 7.367e+07 0.00e+00 a 0 0 0 0 0 409 9.793 122.400 8.470 1 T 2.783e+07 0.00e+00 a 0 0 0 0 0 413 8.970 122.348 8.546 1 T 7.989e+07 0.00e+00 a 0 0 0 0 0 415 9.047 122.118 7.525 1 T 6.245e+07 0.00e+00 a 0 0 0 0 0 416 8.556 122.131 9.065 1 T 3.895e+07 0.00e+00 a 0 0 0 0 0 418 10.141 121.988 8.241 1 T 3.229e+07 0.00e+00 a 0 0 0 0 0 421 9.724 122.057 8.971 1 T 6.933e+07 0.00e+00 a 0 0 0 0 0 423 9.387 121.786 8.774 1 T 3.723e+07 0.00e+00 a 0 0 0 0 0 425 9.188 121.536 9.801 1 T 9.129e+07 0.00e+00 a 0 0 0 0 0 437 9.494 120.641 8.709 1 T 5.356e+07 0.00e+00 a 0 0 0 0 0 440 9.258 120.576 8.968 1 T 7.539e+07 0.00e+00 a 0 0 0 0 0 444 9.183 120.101 9.777 1 T 8.437e+07 0.00e+00 a 0 0 0 0 0 445 8.124 120.122 8.588 1 T 3.358e+07 0.00e+00 a 0 0 0 0 0 446 9.383 119.929 9.597 1 T 1.045e+08 0.00e+00 a 0 0 0 0 0 451 8.943 119.571 9.691 1 T 3.406e+07 0.00e+00 a 0 0 0 0 0 454 9.363 119.361 8.987 1 T 2.734e+07 0.00e+00 a 0 0 0 0 0 456 8.024 119.403 8.940 1 T 5.500e+07 0.00e+00 a 0 0 0 0 0 458 9.444 119.199 9.181 1 T 4.247e+07 0.00e+00 a 0 0 0 0 0 459 9.341 119.263 8.881 1 T 3.340e+07 0.00e+00 a 0 0 0 0 0 461 8.186 118.560 8.975 1 T 7.341e+07 0.00e+00 a 0 0 0 0 0 462 8.193 118.650 8.720 1 T 3.122e+07 0.00e+00 a 0 0 0 0 0 464 9.253 118.529 9.683 1 T 5.705e+07 0.00e+00 a 0 0 0 0 0 468 8.975 118.408 8.283 1 T 3.876e+07 0.00e+00 a 0 0 0 0 0 470 8.579 118.448 9.089 1 T 5.132e+07 0.00e+00 a 0 0 0 0 0 472 8.564 118.329 9.693 1 T 2.677e+07 0.00e+00 a 0 0 0 0 0 473 8.546 118.362 8.973 1 T 7.647e+07 0.00e+00 a 0 0 0 0 0 475 8.528 118.212 7.669 1 T 7.002e+07 0.00e+00 a 0 0 0 0 0 477 9.217 117.935 8.553 1 T 4.744e+07 0.00e+00 a 0 0 0 0 0 481 9.701 117.611 9.497 1 T 2.912e+07 0.00e+00 a 0 0 0 0 0 484 8.967 117.072 8.057 1 T 4.918e+07 0.00e+00 a 0 0 0 0 0 486 7.913 117.032 8.316 1 T 5.866e+07 0.00e+00 a 0 0 0 0 0 488 9.132 116.838 8.217 1 T 2.938e+07 0.00e+00 a 0 0 0 0 0 489 8.730 116.733 9.386 1 T 2.771e+07 0.00e+00 a 0 0 0 0 0 491 8.393 116.652 9.041 1 T 2.975e+07 0.00e+00 a 0 0 0 0 0 493 8.527 116.537 7.785 1 T 3.348e+07 0.00e+00 a 0 0 0 0 0 494 8.728 116.480 8.857 1 T 1.051e+08 0.00e+00 a 0 0 0 0 0 496 7.599 116.208 8.993 1 T 3.804e+07 0.00e+00 a 0 0 0 0 0 497 9.045 116.081 8.400 1 T 3.004e+07 0.00e+00 a 0 0 0 0 0 498 8.917 116.179 8.527 1 T 4.188e+07 0.00e+00 a 0 0 0 0 0 502 7.598 116.183 8.662 1 T 3.138e+07 0.00e+00 a 0 0 0 0 0 503 7.594 116.198 8.352 1 T 3.599e+07 0.00e+00 a 0 0 0 0 0 505 9.008 116.024 8.433 1 T 2.983e+07 0.00e+00 a 0 0 0 0 0 509 8.305 115.470 8.698 1 T 2.915e+07 0.00e+00 a 0 0 0 0 0 519 8.977 114.253 8.197 1 T 4.411e+07 0.00e+00 a 0 0 0 0 0 520 8.823 113.938 7.075 1 T 3.440e+07 0.00e+00 a 0 0 0 0 0 527 8.708 113.653 9.507 1 T 3.954e+07 0.00e+00 a 0 0 0 0 0 532 9.592 113.556 9.386 1 T 8.876e+07 0.00e+00 a 0 0 0 0 0 538 9.318 112.797 9.067 1 T 4.076e+07 0.00e+00 a 0 0 0 0 0 539 8.430 112.171 9.030 1 T 2.604e+07 0.00e+00 a 0 0 0 0 0 542 8.690 111.902 8.523 1 T 5.653e+07 0.00e+00 a 0 0 0 0 0 547 8.697 111.613 8.453 1 T 5.459e+07 0.00e+00 a 0 0 0 0 0 548 9.054 111.437 8.643 1 T 3.137e+07 0.00e+00 a 0 0 0 0 0 551 8.704 111.484 8.434 1 T 5.409e+07 0.00e+00 a 0 0 0 0 0 557 8.295 110.450 8.961 1 T 2.694e+07 0.00e+00 a 0 0 0 0 0 559 8.697 109.976 8.276 1 T 3.413e+07 0.00e+00 a 0 0 0 0 0 560 8.680 109.980 7.615 1 T 3.792e+07 0.00e+00 a 0 0 0 0 0 565 8.712 109.232 8.548 1 T 3.090e+07 0.00e+00 a 0 0 0 0 0 567 9.420 109.110 9.166 1 T 4.154e+07 0.00e+00 a 0 0 0 0 0 570 8.962 105.052 9.253 1 T 2.628e+07 0.00e+00 a 0 0 0 0 0 576 7.078 104.165 8.222 1 T 3.336e+07 0.00e+00 a 0 0 0 0 0 582 10.106 121.283 8.625 1 T 2.117e+07 0.00e+00 a 0 0 0 0 0 583 10.065 121.317 8.141 1 T 2.329e+07 0.00e+00 a 0 0 0 0 0 585 9.696 124.620 9.243 1 T 6.149e+07 0.00e+00 a 0 0 0 0 0 586 9.448 109.100 9.663 1 T 1.819e+07 0.00e+00 a 0 0 0 0 0 587 6.231 128.590 7.459 1 T 2.059e+07 0.00e+00 a 0 0 0 0 0 588 7.084 120.330 8.302 1 T 2.338e+07 0.00e+00 a 0 0 0 0 0 592 8.218 111.244 8.500 1 T 1.834e+07 0.00e+00 a 0 0 0 0 0 593 6.823 112.885 5.350 1 T 2.481e+07 0.00e+00 a 0 0 0 0 0 594 8.744 113.952 9.003 1 T 4.172e+07 0.00e+00 a 0 0 0 0 0 595 8.526 116.597 8.893 1 T 5.911e+07 0.00e+00 a 0 0 0 0 0 598 7.698 122.675 8.701 1 T 2.087e+07 0.00e+00 a 0 0 0 0 0 599 7.902 129.155 8.352 1 T 2.182e+07 0.00e+00 a 0 0 0 0 0 600 8.072 118.229 8.990 1 T 3.967e+07 0.00e+00 a 0 0 0 0 0 602 8.196 128.561 9.169 1 T 1.954e+07 0.00e+00 a 0 0 0 0 0 603 8.436 128.162 8.715 1 T 4.741e+07 0.00e+00 a 0 0 0 0 0 604 9.022 115.964 7.619 1 T 2.519e+07 0.00e+00 a 0 0 0 0 0 606 9.034 123.624 9.782 1 T 2.832e+07 0.00e+00 a 0 0 0 0 0 607 9.300 122.154 8.996 1 T 1.051e+08 0.00e+00 a 0 0 0 0 0 608 9.513 126.349 9.708 1 T 4.189e+07 0.00e+00 a 0 0 0 0 0 609 8.843 115.860 9.418 1 T 2.257e+07 0.00e+00 a 0 0 0 0 0 610 9.017 123.223 8.794 1 T 8.182e+07 0.00e+00 a 0 0 0 0 0 611 9.497 124.605 9.702 1 T 3.971e+07 0.00e+00 a 0 0 0 0 0 612 8.407 112.243 8.730 1 T 2.348e+07 0.00e+00 a 0 0 0 0 0 613 8.762 121.570 7.472 1 T 3.421e+07 0.00e+00 a 0 0 0 0 0 ; loop_ _Spectral_dim.ID _Spectral_dim.Axis_code _Spectral_dim.Spectrometer_frequency _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Under_sampling_type _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Value_first_point _Spectral_dim.Absolute_peak_positions _Spectral_dim.Acquisition _Spectral_dim.Center_frequency_offset _Spectral_dim.Encoding_code _Spectral_dim.Encoded_reduced_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 . . H 1 HN 2 folded 8 ppm . . . 8.8 . . 34088 1 2 . . N 15 N 1 folded 103.2 ppm . . . 74.9 . . 34088 1 3 . . H 1 HN . . 8 ppm . . . 8.8 . . 34088 1 stop_ save_ save_spectral_peak_list_2 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_list_2 _Spectral_peak_list.Entry_ID 34088 _Spectral_peak_list.ID 2 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 1 _Spectral_peak_list.Experiment_name '3D (H)N(HH)NH RFDR 2ms' _Spectral_peak_list.Experiment_class . _Spectral_peak_list.Experiment_type . _Spectral_peak_list.Number_of_spectral_dimensions 3 _Spectral_peak_list.Chemical_shift_list . _Spectral_peak_list.Assigned_chem_shift_list_ID . _Spectral_peak_list.Assigned_chem_shift_list_label . _Spectral_peak_list.Details . _Spectral_peak_list.Text_data_format text _Spectral_peak_list.Text_data ; # Number of dimensions 3 # INAME 1 H # INAME 2 N # INAME 3 n 314 8.972 124.982 120.584 1 T 1.530e+08 0.00e+00 a 0 0 0 0 0 315 9.384 119.849 113.536 1 T 1.932e+08 0.00e+00 a 0 0 0 0 0 316 6.825 112.969 123.720 1 T 6.557e+07 0.00e+00 a 0 0 0 0 0 317 8.784 113.916 123.200 1 T 7.761e+07 0.00e+00 a 0 0 0 0 0 318 9.597 113.520 119.874 1 T 1.726e+08 0.00e+00 a 0 0 0 0 0 319 8.720 113.517 120.491 1 T 5.545e+07 0.00e+00 a 0 0 0 0 0 320 9.299 112.809 118.483 1 T 1.019e+08 0.00e+00 a 0 0 0 0 0 322 5.339 123.775 112.972 1 T 7.090e+07 0.00e+00 a 0 0 0 0 0 324 8.929 119.571 132.782 1 T 5.516e+07 0.00e+00 a 0 0 0 0 0 326 9.219 116.789 130.896 1 T 8.508e+07 0.00e+00 a 0 0 0 0 0 330 9.687 121.472 130.118 1 T 7.836e+07 0.00e+00 a 0 0 0 0 0 334 8.311 124.893 129.116 1 T 4.785e+07 0.00e+00 a 0 0 0 0 0 336 9.773 121.972 128.852 1 T 1.618e+08 0.00e+00 a 0 0 0 0 0 340 8.307 118.525 128.428 1 T 7.337e+07 0.00e+00 a 0 0 0 0 0 342 8.721 111.932 128.064 1 T 6.712e+07 0.00e+00 a 0 0 0 0 0 346 9.735 122.448 127.760 1 T 5.297e+07 0.00e+00 a 0 0 0 0 0 347 9.074 122.156 127.826 1 T 4.368e+07 0.00e+00 a 0 0 0 0 0 348 10.323 119.419 127.792 1 T 4.745e+07 0.00e+00 a 0 0 0 0 0 352 9.362 123.566 126.932 1 T 5.174e+07 0.00e+00 a 0 0 0 0 0 353 8.489 121.151 126.949 1 T 1.108e+08 0.00e+00 a 0 0 0 0 0 359 9.164 120.000 126.536 1 T 7.607e+07 0.00e+00 a 0 0 0 0 0 360 9.035 122.092 126.392 1 T 1.288e+08 0.00e+00 a 0 0 0 0 0 361 9.709 121.845 126.295 1 T 9.112e+07 0.00e+00 a 0 0 0 0 0 364 9.561 122.895 126.206 1 T 5.940e+07 0.00e+00 a 0 0 0 0 0 366 8.763 121.397 125.847 1 T 5.759e+07 0.00e+00 a 0 0 0 0 0 368 8.189 118.518 125.802 1 T 4.349e+07 0.00e+00 a 0 0 0 0 0 370 8.566 122.066 125.535 1 T 1.077e+08 0.00e+00 a 0 0 0 0 0 371 8.825 118.157 125.654 1 T 4.432e+07 0.00e+00 a 0 0 0 0 0 379 9.184 121.502 124.966 1 T 1.588e+08 0.00e+00 a 0 0 0 0 0 380 9.259 120.528 124.954 1 T 1.465e+08 0.00e+00 a 0 0 0 0 0 383 9.375 119.824 124.898 1 T 4.647e+07 0.00e+00 a 0 0 0 0 0 384 8.852 117.878 124.856 1 T 4.478e+07 0.00e+00 a 0 0 0 0 0 385 7.938 116.898 124.888 1 T 1.221e+08 0.00e+00 a 0 0 0 0 0 386 9.077 111.366 124.848 1 T 6.368e+07 0.00e+00 a 0 0 0 0 0 388 9.246 123.231 124.606 1 T 1.238e+08 0.00e+00 a 0 0 0 0 0 389 9.719 117.664 124.566 1 T 5.405e+07 0.00e+00 a 0 0 0 0 0 390 9.437 109.073 124.375 1 T 7.331e+07 0.00e+00 a 0 0 0 0 0 396 9.588 126.789 123.817 1 T 5.437e+07 0.00e+00 a 0 0 0 0 0 398 9.108 120.364 123.869 1 T 1.061e+08 0.00e+00 a 0 0 0 0 0 399 8.508 118.141 123.867 1 T 1.280e+08 0.00e+00 a 0 0 0 0 0 406 9.138 117.760 123.546 1 T 5.587e+07 0.00e+00 a 0 0 0 0 0 407 9.046 125.525 123.471 1 T 4.320e+07 0.00e+00 a 0 0 0 0 0 408 9.738 124.563 123.258 1 T 1.450e+08 0.00e+00 a 0 0 0 0 0 411 9.248 118.428 123.103 1 T 8.896e+07 0.00e+00 a 0 0 0 0 0 412 8.784 118.369 123.071 1 T 7.810e+07 0.00e+00 a 0 0 0 0 0 416 8.614 126.134 122.832 1 T 7.724e+07 0.00e+00 a 0 0 0 0 0 420 8.156 120.622 122.720 1 T 4.388e+07 0.00e+00 a 0 0 0 0 0 421 8.064 118.128 122.715 1 T 5.389e+07 0.00e+00 a 0 0 0 0 0 423 8.438 127.810 122.362 1 T 8.160e+07 0.00e+00 a 0 0 0 0 0 424 8.559 118.349 122.358 1 T 1.281e+08 0.00e+00 a 0 0 0 0 0 425 8.948 104.732 122.342 1 T 5.852e+07 0.00e+00 a 0 0 0 0 0 428 9.013 119.783 122.177 1 T 8.968e+07 0.00e+00 a 0 0 0 0 0 429 7.529 126.354 122.075 1 T 1.016e+08 0.00e+00 a 0 0 0 0 0 430 9.054 125.463 122.128 1 T 1.260e+08 0.00e+00 a 0 0 0 0 0 432 9.264 120.530 122.158 1 T 4.068e+07 0.00e+00 a 0 0 0 0 0 433 8.668 116.501 122.030 1 T 4.928e+07 0.00e+00 a 0 0 0 0 0 434 9.616 128.805 121.968 1 T 1.644e+08 0.00e+00 a 0 0 0 0 0 435 8.251 124.677 121.929 1 T 5.300e+07 0.00e+00 a 0 0 0 0 0 440 9.534 126.261 121.847 1 T 9.105e+07 0.00e+00 a 0 0 0 0 0 441 8.259 125.717 121.847 1 T 4.824e+07 0.00e+00 a 0 0 0 0 0 443 8.767 116.886 121.780 1 T 5.890e+07 0.00e+00 a 0 0 0 0 0 444 9.306 130.291 121.602 1 T 4.646e+07 0.00e+00 a 0 0 0 0 0 447 7.518 125.742 121.573 1 T 5.104e+07 0.00e+00 a 0 0 0 0 0 448 9.805 124.903 121.492 1 T 1.425e+08 0.00e+00 a 0 0 0 0 0 450 9.577 127.012 121.183 1 T 1.164e+08 0.00e+00 a 0 0 0 0 0 463 9.226 123.903 120.438 1 T 8.578e+07 0.00e+00 a 0 0 0 0 0 471 9.787 126.575 120.017 1 T 1.127e+08 0.00e+00 a 0 0 0 0 0 474 9.609 128.803 119.852 1 T 4.079e+07 0.00e+00 a 0 0 0 0 0 477 9.805 124.848 119.787 1 T 3.881e+07 0.00e+00 a 0 0 0 0 0 479 9.696 132.730 119.603 1 T 6.734e+07 0.00e+00 a 0 0 0 0 0 480 9.170 122.251 119.652 1 T 8.741e+07 0.00e+00 a 0 0 0 0 0 482 9.127 127.783 119.405 1 T 5.579e+07 0.00e+00 a 0 0 0 0 0 487 9.180 111.671 119.207 1 T 8.290e+07 0.00e+00 a 0 0 0 0 0 491 8.971 114.173 118.612 1 T 9.173e+07 0.00e+00 a 0 0 0 0 0 493 6.182 128.428 118.486 1 T 7.476e+07 0.00e+00 a 0 0 0 0 0 494 7.424 126.888 118.454 1 T 4.215e+07 0.00e+00 a 0 0 0 0 0 496 9.696 122.971 118.456 1 T 9.365e+07 0.00e+00 a 0 0 0 0 0 498 8.952 122.303 118.373 1 T 9.003e+07 0.00e+00 a 0 0 0 0 0 503 8.687 116.346 118.263 1 T 9.489e+07 0.00e+00 a 0 0 0 0 0 504 8.305 115.454 118.276 1 T 5.264e+07 0.00e+00 a 0 0 0 0 0 505 7.656 123.866 118.151 1 T 8.621e+07 0.00e+00 a 0 0 0 0 0 506 8.144 122.720 118.173 1 T 4.153e+07 0.00e+00 a 0 0 0 0 0 508 8.999 117.034 118.196 1 T 3.865e+07 0.00e+00 a 0 0 0 0 0 509 8.544 123.492 117.847 1 T 1.122e+08 0.00e+00 a 0 0 0 0 0 511 9.479 124.543 117.731 1 T 7.397e+07 0.00e+00 a 0 0 0 0 0 515 8.324 124.902 116.940 1 T 1.447e+08 0.00e+00 a 0 0 0 0 0 518 10.073 130.830 116.839 1 T 1.097e+08 0.00e+00 a 0 0 0 0 0 520 9.353 121.931 116.675 1 T 5.754e+07 0.00e+00 a 0 0 0 0 0 522 8.424 112.077 116.640 1 T 8.414e+07 0.00e+00 a 0 0 0 0 0 523 10.099 126.490 116.554 1 T 4.429e+07 0.00e+00 a 0 0 0 0 0 525 8.861 118.255 116.410 1 T 1.157e+08 0.00e+00 a 0 0 0 0 0 529 8.668 109.924 116.181 1 T 8.255e+07 0.00e+00 a 0 0 0 0 0 542 7.084 104.211 115.147 1 T 9.678e+07 0.00e+00 a 0 0 0 0 0 551 9.068 123.586 113.979 1 T 4.299e+07 0.00e+00 a 0 0 0 0 0 553 8.198 118.574 114.036 1 T 9.547e+07 0.00e+00 a 0 0 0 0 0 554 8.976 123.090 113.892 1 T 6.640e+07 0.00e+00 a 0 0 0 0 0 563 9.055 118.462 112.824 1 T 9.024e+07 0.00e+00 a 0 0 0 0 0 565 8.366 116.543 112.092 1 T 7.432e+07 0.00e+00 a 0 0 0 0 0 568 8.474 128.166 111.834 1 T 4.602e+07 0.00e+00 a 0 0 0 0 0 574 9.478 119.125 111.705 1 T 8.181e+07 0.00e+00 a 0 0 0 0 0 577 9.741 124.588 111.382 1 T 5.364e+07 0.00e+00 a 0 0 0 0 0 578 8.007 119.307 111.404 1 T 5.625e+07 0.00e+00 a 0 0 0 0 0 579 8.339 116.696 111.342 1 T 5.025e+07 0.00e+00 a 0 0 0 0 0 582 8.680 124.599 111.306 1 T 4.565e+07 0.00e+00 a 0 0 0 0 0 583 9.261 123.336 111.315 1 T 4.953e+07 0.00e+00 a 0 0 0 0 0 584 8.425 112.037 111.265 1 T 3.989e+07 0.00e+00 a 0 0 0 0 0 589 7.623 116.120 109.966 1 T 9.158e+07 0.00e+00 a 0 0 0 0 0 590 8.993 115.926 109.975 1 T 4.185e+07 0.00e+00 a 0 0 0 0 0 592 8.251 108.991 109.925 1 T 4.575e+07 0.00e+00 a 0 0 0 0 0 602 9.169 124.346 109.102 1 T 7.635e+07 0.00e+00 a 0 0 0 0 0 607 8.670 109.867 108.899 1 T 4.713e+07 0.00e+00 a 0 0 0 0 0 610 9.283 122.344 105.169 1 T 4.297e+07 0.00e+00 a 0 0 0 0 0 613 8.253 115.147 104.188 1 T 8.675e+07 0.00e+00 a 0 0 0 0 0 616 8.301 109.020 116.222 1 T 4.068e+07 0.00e+00 a 0 0 0 0 0 617 9.434 110.348 120.056 1 T 3.970e+07 0.00e+00 a 0 0 0 0 0 618 8.717 111.356 116.531 1 T 3.751e+07 0.00e+00 a 0 0 0 0 0 619 8.722 111.300 123.275 1 T 3.687e+07 0.00e+00 a 0 0 0 0 0 620 8.892 115.671 116.659 1 T 5.955e+07 0.00e+00 a 0 0 0 0 0 621 8.557 116.673 115.821 1 T 6.239e+07 0.00e+00 a 0 0 0 0 0 623 9.483 120.376 113.617 1 T 5.622e+07 0.00e+00 a 0 0 0 0 0 624 9.414 120.027 110.640 1 T 3.830e+07 0.00e+00 a 0 0 0 0 0 625 9.398 119.780 121.913 1 T 3.827e+07 0.00e+00 a 0 0 0 0 0 626 8.972 124.982 122.107 1 T 5.563e+07 0.00e+00 a 0 0 0 0 0 628 8.603 126.368 111.292 1 T 4.022e+07 0.00e+00 a 0 0 0 0 0 629 8.875 127.101 123.533 1 T 3.475e+07 0.00e+00 a 0 0 0 0 0 631 9.121 123.709 119.344 1 T 4.078e+07 0.00e+00 a 0 0 0 0 0 632 8.511 128.228 121.194 1 T 3.918e+07 0.00e+00 a 0 0 0 0 0 633 9.607 128.804 124.955 1 T 3.931e+07 0.00e+00 a 0 0 0 0 0 636 8.968 123.053 118.294 1 T 7.716e+07 0.00e+00 a 0 0 0 0 0 ; loop_ _Spectral_dim.ID _Spectral_dim.Axis_code _Spectral_dim.Spectrometer_frequency _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Under_sampling_type _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Value_first_point _Spectral_dim.Absolute_peak_positions _Spectral_dim.Acquisition _Spectral_dim.Center_frequency_offset _Spectral_dim.Encoding_code _Spectral_dim.Encoded_reduced_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 . . H 1 HN 2 . 8 ppm . . . 8.8 . . 34088 2 2 . . N 15 N 1 folded 103.2 ppm . . . 74.9 . . 34088 2 3 . . N 15 N . folded 103.2 ppm . . . 74.9 . . 34088 2 stop_ save_ save_spectral_peak_list_3 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_list_3 _Spectral_peak_list.Entry_ID 34088 _Spectral_peak_list.ID 3 _Spectral_peak_list.Sample_ID 6 _Spectral_peak_list.Sample_label $sample_6 _Spectral_peak_list.Sample_condition_list_ID 2 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_2 _Spectral_peak_list.Experiment_ID 11 _Spectral_peak_list.Experiment_name '2D 13C-13C DARR 150ms' _Spectral_peak_list.Experiment_class . _Spectral_peak_list.Experiment_type . _Spectral_peak_list.Number_of_spectral_dimensions 2 _Spectral_peak_list.Chemical_shift_list . _Spectral_peak_list.Assigned_chem_shift_list_ID . _Spectral_peak_list.Assigned_chem_shift_list_label . _Spectral_peak_list.Details ; Only the non-crowded areas in the aliphatic and methyl region were no intra-residual peaks are present were peak picked to avoid the generation of erroneous distance constraints based on weak unassigned intra-residual peaks. ; _Spectral_peak_list.Text_data_format text _Spectral_peak_list.Text_data ; # Number of dimensions 2 # INAME 1 C # INAME 2 c 1 59.518 56.337 1 T 1.126e+07 0.00e+00 a 0 0 0 0 2 61.283 56.826 1 T 1.134e+07 0.00e+00 a 0 0 0 0 4 61.184 57.859 1 T 1.676e+07 0.00e+00 a 0 0 0 0 5 60.911 54.648 1 T 1.446e+07 0.00e+00 a 0 0 0 0 6 58.238 51.376 1 T 1.756e+07 0.00e+00 a 0 0 0 0 7 56.997 52.201 1 T 3.659e+07 0.00e+00 a 0 0 0 0 8 60.050 52.321 1 T 1.830e+07 0.00e+00 a 0 0 0 0 9 63.094 50.980 1 T 1.883e+07 0.00e+00 a 0 0 0 0 10 56.081 49.869 1 T 1.305e+07 0.00e+00 a 0 0 0 0 11 54.492 60.947 1 T 1.357e+07 0.00e+00 a 0 0 0 0 12 56.785 61.030 1 T 1.501e+07 0.00e+00 a 0 0 0 0 13 57.882 61.249 1 T 2.331e+07 0.00e+00 a 0 0 0 0 14 49.802 56.041 1 T 2.164e+07 0.00e+00 a 0 0 0 0 17 51.598 56.734 1 T 2.782e+07 0.00e+00 a 0 0 0 0 18 52.315 57.028 1 T 4.804e+07 0.00e+00 a 0 0 0 0 19 51.422 58.368 1 T 2.413e+07 0.00e+00 a 0 0 0 0 20 50.850 63.174 1 T 1.773e+07 0.00e+00 a 0 0 0 0 21 52.315 60.080 1 T 2.279e+07 0.00e+00 a 0 0 0 0 22 50.332 56.887 1 T 1.174e+07 0.00e+00 a 0 0 0 0 23 50.312 56.930 1 T 1.171e+07 0.00e+00 a 0 0 0 0 24 47.988 57.109 1 T 1.222e+07 0.00e+00 a 0 0 0 0 25 46.862 57.051 1 T 3.222e+07 0.00e+00 a 0 0 0 0 26 46.102 58.334 1 T 2.636e+07 0.00e+00 a 0 0 0 0 27 46.038 59.671 1 T 4.509e+07 0.00e+00 a 0 0 0 0 28 45.645 58.692 1 T 1.935e+07 0.00e+00 a 0 0 0 0 29 58.370 46.113 1 T 1.830e+07 0.00e+00 a 0 0 0 0 30 56.989 46.087 1 T 3.194e+07 0.00e+00 a 0 0 0 0 31 59.497 46.163 1 T 3.484e+07 0.00e+00 a 0 0 0 0 32 58.262 44.442 1 T 2.205e+07 0.00e+00 a 0 0 0 0 33 57.687 44.842 1 T 1.178e+07 0.00e+00 a 0 0 0 0 34 56.674 44.525 1 T 1.462e+07 0.00e+00 a 0 0 0 0 35 54.983 45.656 1 T 1.853e+07 0.00e+00 a 0 0 0 0 36 54.357 47.385 1 T 1.632e+07 0.00e+00 a 0 0 0 0 37 52.386 47.233 1 T 1.308e+07 0.00e+00 a 0 0 0 0 38 52.045 45.789 1 T 1.535e+07 0.00e+00 a 0 0 0 0 40 51.565 46.584 1 T 1.761e+07 0.00e+00 a 0 0 0 0 41 47.185 52.228 1 T 1.753e+07 0.00e+00 a 0 0 0 0 42 47.118 51.088 1 T 2.109e+07 0.00e+00 a 0 0 0 0 43 46.439 51.610 1 T 1.944e+07 0.00e+00 a 0 0 0 0 44 45.977 52.137 1 T 1.978e+07 0.00e+00 a 0 0 0 0 45 45.388 51.682 1 T 2.075e+07 0.00e+00 a 0 0 0 0 46 47.528 54.253 1 T 1.240e+07 0.00e+00 a 0 0 0 0 47 47.515 54.372 1 T 1.243e+07 0.00e+00 a 0 0 0 0 48 47.515 54.321 1 T 1.252e+07 0.00e+00 a 0 0 0 0 49 46.717 54.315 1 T 1.431e+07 0.00e+00 a 0 0 0 0 50 46.710 54.250 1 T 1.441e+07 0.00e+00 a 0 0 0 0 51 45.718 54.970 1 T 2.185e+07 0.00e+00 a 0 0 0 0 52 45.982 56.896 1 T 4.009e+07 0.00e+00 a 0 0 0 0 53 44.695 57.678 1 T 1.939e+07 0.00e+00 a 0 0 0 0 54 44.678 56.560 1 T 2.452e+07 0.00e+00 a 0 0 0 0 55 44.704 56.522 1 T 2.448e+07 0.00e+00 a 0 0 0 0 56 44.495 58.201 1 T 2.390e+07 0.00e+00 a 0 0 0 0 57 42.620 56.730 1 T 1.292e+07 0.00e+00 a 0 0 0 0 58 58.085 36.981 1 T 1.417e+07 0.00e+00 a 0 0 0 0 59 57.527 37.252 1 T 1.433e+07 0.00e+00 a 0 0 0 0 60 57.743 36.047 1 T 1.124e+07 0.00e+00 a 0 0 0 0 61 37.114 57.983 1 T 1.661e+07 0.00e+00 a 0 0 0 0 62 28.296 57.050 1 T 2.553e+07 0.00e+00 a 0 0 0 0 63 28.114 55.130 1 T 1.749e+07 0.00e+00 a 0 0 0 0 65 27.777 54.451 1 T 1.609e+07 0.00e+00 a 0 0 0 0 66 28.705 54.254 1 T 1.852e+07 0.00e+00 a 0 0 0 0 68 27.271 54.456 1 T 1.372e+07 0.00e+00 a 0 0 0 0 69 28.741 52.121 1 T 1.110e+07 0.00e+00 a 0 0 0 0 71 27.211 51.928 1 T 1.692e+07 0.00e+00 a 0 0 0 0 72 46.255 35.918 1 T 2.628e+07 0.00e+00 a 0 0 0 0 73 54.596 36.029 1 T 1.543e+07 0.00e+00 a 0 0 0 0 74 35.988 54.585 1 T 1.542e+07 0.00e+00 a 0 0 0 0 75 54.215 28.639 1 T 1.874e+07 0.00e+00 a 0 0 0 0 76 54.512 27.595 1 T 1.938e+07 0.00e+00 a 0 0 0 0 77 56.913 28.261 1 T 2.394e+07 0.00e+00 a 0 0 0 0 78 61.351 26.527 1 T 1.218e+07 0.00e+00 a 0 0 0 0 79 60.421 27.463 1 T 1.242e+07 0.00e+00 a 0 0 0 0 80 27.249 23.483 1 T 1.329e+07 0.00e+00 a 0 0 0 0 81 27.242 23.578 1 T 1.366e+07 0.00e+00 a 0 0 0 0 82 24.128 27.821 1 T 1.429e+07 0.00e+00 a 0 0 0 0 83 23.349 27.310 1 T 1.893e+07 0.00e+00 a 0 0 0 0 84 28.372 26.428 1 T 2.449e+07 0.00e+00 a 0 0 0 0 85 26.666 35.696 1 T 1.299e+07 0.00e+00 a 0 0 0 0 86 59.980 55.345 1 T 1.752e+07 0.00e+00 a 0 0 0 0 87 58.788 55.197 1 T 2.463e+07 0.00e+00 a 0 0 0 0 88 55.114 58.589 1 T 4.081e+07 0.00e+00 a 0 0 0 0 89 55.209 59.922 1 T 3.045e+07 0.00e+00 a 0 0 0 0 90 56.144 59.706 1 T 2.637e+07 0.00e+00 a 0 0 0 0 93 36.080 46.160 1 T 1.950e+07 0.00e+00 a 0 0 0 0 ; loop_ _Spectral_dim.ID _Spectral_dim.Axis_code _Spectral_dim.Spectrometer_frequency _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Under_sampling_type _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Value_first_point _Spectral_dim.Absolute_peak_positions _Spectral_dim.Acquisition _Spectral_dim.Center_frequency_offset _Spectral_dim.Encoding_code _Spectral_dim.Encoded_reduced_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 . . C 13 C . . 220 Hz . . . 95 . . 34088 3 2 . . C 13 C . . 220 Hz . . . 95 . . 34088 3 stop_ save_ save_spectral_peak_list_4 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_list_4 _Spectral_peak_list.Entry_ID 34088 _Spectral_peak_list.ID 4 _Spectral_peak_list.Sample_ID 4 _Spectral_peak_list.Sample_label $sample_4 _Spectral_peak_list.Sample_condition_list_ID 2 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_2 _Spectral_peak_list.Experiment_ID 8 _Spectral_peak_list.Experiment_name '2D 13C-13C DARR 150ms' _Spectral_peak_list.Experiment_class . _Spectral_peak_list.Experiment_type . _Spectral_peak_list.Number_of_spectral_dimensions 2 _Spectral_peak_list.Chemical_shift_list . _Spectral_peak_list.Assigned_chem_shift_list_ID . _Spectral_peak_list.Assigned_chem_shift_list_label . _Spectral_peak_list.Details ; Only the non-crowded areas in the aliphatic and methyl region were no intra-residual peaks are present were peak picked to avoid the generation of erroneous distance constraints based on weak unassigned intra-residual peaks. ; _Spectral_peak_list.Text_data_format text _Spectral_peak_list.Text_data ; # Number of dimensions 2 # INAME 1 C # INAME 2 c 1 59.425 52.737 1 T 1.426e+07 0.00e+00 a 0 0 0 0 2 57.991 52.847 1 T 1.264e+07 0.00e+00 a 0 0 0 0 3 57.979 52.808 1 T 1.277e+07 0.00e+00 a 0 0 0 0 4 60.041 53.823 1 T 1.286e+07 0.00e+00 a 0 0 0 0 6 58.598 54.265 1 T 1.175e+07 0.00e+00 a 0 0 0 0 7 60.111 56.238 1 T 2.407e+07 0.00e+00 a 0 0 0 0 8 64.597 59.269 1 T 2.098e+07 0.00e+00 a 0 0 0 0 9 62.418 59.182 1 T 1.716e+07 0.00e+00 a 0 0 0 0 13 52.819 59.351 1 T 2.002e+07 0.00e+00 a 0 0 0 0 14 54.000 59.911 1 T 1.435e+07 0.00e+00 a 0 0 0 0 15 53.981 58.201 1 T 1.321e+07 0.00e+00 a 0 0 0 0 16 52.606 58.113 1 T 1.260e+07 0.00e+00 a 0 0 0 0 17 56.332 60.090 1 T 2.289e+07 0.00e+00 a 0 0 0 0 18 59.510 62.178 1 T 1.488e+07 0.00e+00 a 0 0 0 0 19 59.360 64.526 1 T 2.184e+07 0.00e+00 a 0 0 0 0 20 62.428 52.343 1 T 1.109e+07 0.00e+00 a 0 0 0 0 22 52.370 62.325 1 T 1.401e+07 0.00e+00 a 0 0 0 0 23 70.311 36.979 1 T 1.294e+07 0.00e+00 a 0 0 0 0 24 71.384 28.313 1 T 1.180e+07 0.00e+00 a 0 0 0 0 25 67.574 24.508 1 T 1.616e+07 0.00e+00 a 0 0 0 0 26 53.120 23.908 1 T 1.477e+07 0.00e+00 a 0 0 0 0 28 42.869 23.959 1 T 1.425e+07 0.00e+00 a 0 0 0 0 29 43.172 36.968 1 T 1.419e+07 0.00e+00 a 0 0 0 0 31 67.607 54.371 1 T 2.562e+07 0.00e+00 a 0 0 0 0 32 65.749 55.654 1 T 1.681e+07 0.00e+00 a 0 0 0 0 33 54.437 67.501 1 T 1.515e+07 0.00e+00 a 0 0 0 0 34 62.823 65.638 1 T 1.560e+07 0.00e+00 a 0 0 0 0 35 65.819 63.048 1 T 1.627e+07 0.00e+00 a 0 0 0 0 36 37.617 65.602 1 T 1.064e+07 0.00e+00 a 0 0 0 0 37 39.305 59.293 1 T 1.500e+07 0.00e+00 a 0 0 0 0 38 37.047 70.202 1 T 1.036e+07 0.00e+00 a 0 0 0 0 39 42.143 62.278 1 T 1.131e+07 0.00e+00 a 0 0 0 0 40 28.190 71.374 1 T 1.188e+07 0.00e+00 a 0 0 0 0 ; loop_ _Spectral_dim.ID _Spectral_dim.Axis_code _Spectral_dim.Spectrometer_frequency _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Under_sampling_type _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Value_first_point _Spectral_dim.Absolute_peak_positions _Spectral_dim.Acquisition _Spectral_dim.Center_frequency_offset _Spectral_dim.Encoding_code _Spectral_dim.Encoded_reduced_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 . . C 13 C . . 220 ppm . . . 95 . . 34088 4 2 . . C 13 C . . 220 ppm . . . 95 . . 34088 4 stop_ save_ save_spectral_peak_list_5 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_list_5 _Spectral_peak_list.Entry_ID 34088 _Spectral_peak_list.ID 5 _Spectral_peak_list.Sample_ID 5 _Spectral_peak_list.Sample_label $sample_5 _Spectral_peak_list.Sample_condition_list_ID 2 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_2 _Spectral_peak_list.Experiment_ID 9 _Spectral_peak_list.Experiment_name '2D 13C-13C DARR 150ms' _Spectral_peak_list.Experiment_class . _Spectral_peak_list.Experiment_type . _Spectral_peak_list.Number_of_spectral_dimensions 2 _Spectral_peak_list.Chemical_shift_list . _Spectral_peak_list.Assigned_chem_shift_list_ID . _Spectral_peak_list.Assigned_chem_shift_list_label . _Spectral_peak_list.Details ; Only the non-crowded areas in the aliphatic and methyl region were no intra-residual peaks are present were peak picked to avoid the generation of erroneous distance constraints based on weak unassigned intra-residual peaks. ; _Spectral_peak_list.Text_data_format text _Spectral_peak_list.Text_data ; # Number of dimensions 2 # INAME 1 C # INAME 2 c 1 60.104 56.195 1 T 1.644e+07 0.00e+00 a 0 0 0 0 2 58.987 55.378 1 T 1.499e+07 0.00e+00 a 0 0 0 0 3 57.070 54.234 1 T 1.606e+07 0.00e+00 a 0 0 0 0 4 59.335 51.131 1 T 2.234e+07 0.00e+00 a 0 0 0 0 5 56.991 50.478 1 T 1.657e+07 0.00e+00 a 0 0 0 0 6 55.292 51.023 1 T 1.909e+07 0.00e+00 a 0 0 0 0 8 56.885 51.462 1 T 1.332e+07 0.00e+00 a 0 0 0 0 9 63.633 45.246 1 T 1.338e+07 0.00e+00 a 0 0 0 0 10 63.050 46.146 1 T 1.352e+07 0.00e+00 a 0 0 0 0 11 62.162 44.678 1 T 1.129e+07 0.00e+00 a 0 0 0 0 12 57.320 44.494 1 T 1.520e+07 0.00e+00 a 0 0 0 0 13 54.852 45.504 1 T 1.197e+07 0.00e+00 a 0 0 0 0 14 53.395 45.374 1 T 1.347e+07 0.00e+00 a 0 0 0 0 15 53.376 45.288 1 T 1.346e+07 0.00e+00 a 0 0 0 0 17 53.355 50.962 1 T 1.974e+07 0.00e+00 a 0 0 0 0 19 52.262 49.605 1 T 1.520e+07 0.00e+00 a 0 0 0 0 20 51.307 47.040 1 T 2.490e+07 0.00e+00 a 0 0 0 0 21 52.268 46.048 1 T 2.614e+07 0.00e+00 a 0 0 0 0 22 51.141 45.419 1 T 5.042e+07 0.00e+00 a 0 0 0 0 23 50.046 45.598 1 T 2.062e+07 0.00e+00 a 0 0 0 0 24 45.459 50.051 1 T 2.613e+07 0.00e+00 a 0 0 0 0 25 42.805 51.445 1 T 1.078e+07 0.00e+00 a 0 0 0 0 26 43.001 52.418 1 T 1.282e+07 0.00e+00 a 0 0 0 0 27 45.300 53.663 1 T 1.565e+07 0.00e+00 a 0 0 0 0 28 45.271 53.581 1 T 1.566e+07 0.00e+00 a 0 0 0 0 29 45.206 53.419 1 T 1.571e+07 0.00e+00 a 0 0 0 0 30 46.625 51.517 1 T 2.695e+07 0.00e+00 a 0 0 0 0 31 45.502 51.142 1 T 4.749e+07 0.00e+00 a 0 0 0 0 32 46.167 52.197 1 T 2.416e+07 0.00e+00 a 0 0 0 0 33 46.166 52.159 1 T 2.415e+07 0.00e+00 a 0 0 0 0 34 47.330 51.207 1 T 1.811e+07 0.00e+00 a 0 0 0 0 35 44.500 57.424 1 T 1.545e+07 0.00e+00 a 0 0 0 0 36 50.925 55.229 1 T 1.421e+07 0.00e+00 a 0 0 0 0 37 50.333 56.882 1 T 1.541e+07 0.00e+00 a 0 0 0 0 38 49.424 58.888 1 T 1.335e+07 0.00e+00 a 0 0 0 0 39 52.891 58.063 1 T 1.448e+07 0.00e+00 a 0 0 0 0 40 52.890 58.106 1 T 1.449e+07 0.00e+00 a 0 0 0 0 41 51.228 59.386 1 T 2.581e+07 0.00e+00 a 0 0 0 0 43 42.788 45.501 1 T 1.608e+07 0.00e+00 a 0 0 0 0 44 45.698 42.718 1 T 2.102e+07 0.00e+00 a 0 0 0 0 45 33.665 28.787 1 T 1.460e+07 0.00e+00 a 0 0 0 0 46 52.052 23.947 1 T 1.345e+07 0.00e+00 a 0 0 0 0 47 23.994 51.136 1 T 1.496e+07 0.00e+00 a 0 0 0 0 48 23.868 52.238 1 T 2.132e+07 0.00e+00 a 0 0 0 0 51 48.961 45.709 1 T 1.777e+07 0.00e+00 a 0 0 0 0 52 56.516 59.073 1 T 2.613e+07 0.00e+00 a 0 0 0 0 53 56.286 60.103 1 T 1.324e+07 0.00e+00 a 0 0 0 0 54 59.064 56.533 1 T 1.289e+07 0.00e+00 a 0 0 0 0 55 56.310 45.973 1 T 1.084e+07 0.00e+00 a 0 0 0 0 56 55.711 46.620 1 T 1.066e+07 0.00e+00 a 0 0 0 0 57 54.742 47.572 1 T 1.043e+07 0.00e+00 a 0 0 0 0 58 60.192 45.775 1 T 1.051e+07 0.00e+00 a 0 0 0 0 59 51.258 53.126 1 T 3.502e+07 0.00e+00 a 0 0 0 0 60 49.793 52.518 1 T 1.295e+07 0.00e+00 a 0 0 0 0 61 48.190 60.277 1 T 1.103e+07 0.00e+00 a 0 0 0 0 62 44.680 62.101 1 T 1.050e+07 0.00e+00 a 0 0 0 0 63 45.723 60.051 1 T 1.069e+07 0.00e+00 a 0 0 0 0 65 54.586 52.496 1 T 2.181e+07 0.00e+00 a 0 0 0 0 66 52.480 54.314 1 T 2.436e+07 0.00e+00 a 0 0 0 0 67 54.422 56.834 1 T 2.184e+07 0.00e+00 a 0 0 0 0 72 51.223 23.896 1 T 2.123e+07 0.00e+00 a 0 0 0 0 ; loop_ _Spectral_dim.ID _Spectral_dim.Axis_code _Spectral_dim.Spectrometer_frequency _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Under_sampling_type _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Value_first_point _Spectral_dim.Absolute_peak_positions _Spectral_dim.Acquisition _Spectral_dim.Center_frequency_offset _Spectral_dim.Encoding_code _Spectral_dim.Encoded_reduced_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 . . C 13 C . . 220 ppm . . . 95 . . 34088 5 2 . . C 13 C . . 220 ppm . . . 95 . . 34088 5 stop_ save_ save_spectral_peak_list_6 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_list_6 _Spectral_peak_list.Entry_ID 34088 _Spectral_peak_list.ID 6 _Spectral_peak_list.Sample_ID 2 _Spectral_peak_list.Sample_label $sample_2 _Spectral_peak_list.Sample_condition_list_ID 2 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_2 _Spectral_peak_list.Experiment_ID 3 _Spectral_peak_list.Experiment_name '2D 13C-13C DARR 200ms' _Spectral_peak_list.Experiment_class . _Spectral_peak_list.Experiment_type . _Spectral_peak_list.Number_of_spectral_dimensions 2 _Spectral_peak_list.Chemical_shift_list . _Spectral_peak_list.Assigned_chem_shift_list_ID . _Spectral_peak_list.Assigned_chem_shift_list_label . _Spectral_peak_list.Details ; Only the non-crowded areas in the aliphatic and methyl region were no intra-residual peaks are present were peak picked to avoid the generation of erroneous distance constraints based on weak unassigned intra-residual peaks. ; _Spectral_peak_list.Text_data_format text _Spectral_peak_list.Text_data ; # Number of dimensions 2 # INAME 1 C # INAME 2 c 1 64.544 51.696 1 T 1.822e+07 0.00e+00 a 0 0 0 0 2 62.101 52.395 1 T 2.180e+07 0.00e+00 a 0 0 0 0 4 62.009 53.266 1 T 1.044e+07 0.00e+00 a 0 0 0 0 5 63.597 53.454 1 T 1.263e+07 0.00e+00 a 0 0 0 0 6 63.581 54.172 1 T 1.903e+07 0.00e+00 a 0 0 0 0 7 63.459 55.439 1 T 1.435e+07 0.00e+00 a 0 0 0 0 8 63.387 53.965 1 T 1.832e+07 0.00e+00 a 0 0 0 0 9 62.661 55.655 1 T 9.561e+06 0.00e+00 a 0 0 0 0 10 62.569 54.778 1 T 2.760e+07 0.00e+00 a 0 0 0 0 12 62.979 53.885 1 T 1.574e+07 0.00e+00 a 0 0 0 0 13 62.423 56.808 1 T 1.229e+07 0.00e+00 a 0 0 0 0 14 62.376 59.415 1 T 1.427e+07 0.00e+00 a 0 0 0 0 15 65.751 55.699 1 T 1.640e+07 0.00e+00 a 0 0 0 0 16 64.863 55.884 1 T 1.148e+07 0.00e+00 a 0 0 0 0 17 64.686 56.383 1 T 1.188e+07 0.00e+00 a 0 0 0 0 18 64.641 59.396 1 T 1.828e+07 0.00e+00 a 0 0 0 0 19 66.684 55.201 1 T 1.171e+07 0.00e+00 a 0 0 0 0 20 67.963 54.749 1 T 3.887e+07 0.00e+00 a 0 0 0 0 21 71.410 55.146 1 T 2.034e+07 0.00e+00 a 0 0 0 0 22 71.387 54.776 1 T 1.758e+07 0.00e+00 a 0 0 0 0 23 70.356 53.201 1 T 1.251e+07 0.00e+00 a 0 0 0 0 24 70.275 52.444 1 T 2.628e+07 0.00e+00 a 0 0 0 0 26 70.099 56.102 1 T 1.514e+07 0.00e+00 a 0 0 0 0 28 69.364 55.715 1 T 1.377e+07 0.00e+00 a 0 0 0 0 29 70.105 53.905 1 T 1.157e+07 0.00e+00 a 0 0 0 0 30 65.816 62.906 1 T 1.343e+07 0.00e+00 a 0 0 0 0 31 64.930 61.408 1 T 1.308e+07 0.00e+00 a 0 0 0 0 32 66.642 44.854 1 T 1.146e+07 0.00e+00 a 0 0 0 0 33 66.372 44.326 1 T 1.063e+07 0.00e+00 a 0 0 0 0 34 66.334 42.196 1 T 1.419e+07 0.00e+00 a 0 0 0 0 35 71.413 44.739 1 T 1.079e+07 0.00e+00 a 0 0 0 0 36 71.355 42.824 1 T 1.500e+07 0.00e+00 a 0 0 0 0 37 71.342 42.493 1 T 1.219e+07 0.00e+00 a 0 0 0 0 38 70.096 39.524 1 T 1.121e+07 0.00e+00 a 0 0 0 0 39 69.207 37.525 1 T 1.413e+07 0.00e+00 a 0 0 0 0 40 65.767 37.530 1 T 2.023e+07 0.00e+00 a 0 0 0 0 41 70.239 36.941 1 T 1.681e+07 0.00e+00 a 0 0 0 0 42 71.403 32.509 1 T 1.247e+07 0.00e+00 a 0 0 0 0 43 71.315 33.274 1 T 1.512e+07 0.00e+00 a 0 0 0 0 44 71.298 28.361 1 T 2.103e+07 0.00e+00 a 0 0 0 0 45 67.633 24.716 1 T 1.598e+07 0.00e+00 a 0 0 0 0 47 64.487 26.695 1 T 1.599e+07 0.00e+00 a 0 0 0 0 48 62.391 25.971 1 T 1.092e+07 0.00e+00 a 0 0 0 0 49 56.497 21.181 1 T 2.474e+07 0.00e+00 a 0 0 0 0 50 54.371 22.127 1 T 2.182e+07 0.00e+00 a 0 0 0 0 51 52.390 21.979 1 T 1.250e+07 0.00e+00 a 0 0 0 0 52 57.604 24.304 1 T 1.068e+07 0.00e+00 a 0 0 0 0 53 56.837 23.836 1 T 2.189e+07 0.00e+00 a 0 0 0 0 54 55.890 24.033 1 T 2.099e+07 0.00e+00 a 0 0 0 0 55 55.794 23.470 1 T 2.841e+07 0.00e+00 a 0 0 0 0 56 51.409 34.610 1 T 1.188e+07 0.00e+00 a 0 0 0 0 57 52.400 47.663 1 T 1.232e+07 0.00e+00 a 0 0 0 0 58 62.461 42.265 1 T 1.125e+07 0.00e+00 a 0 0 0 0 59 53.272 64.513 1 T 2.032e+07 0.00e+00 a 0 0 0 0 60 53.868 63.459 1 T 2.092e+07 0.00e+00 a 0 0 0 0 61 54.241 63.291 1 T 2.098e+07 0.00e+00 a 0 0 0 0 62 54.606 62.346 1 T 2.553e+07 0.00e+00 a 0 0 0 0 63 55.051 62.503 1 T 2.409e+07 0.00e+00 a 0 0 0 0 64 54.247 62.819 1 T 1.261e+07 0.00e+00 a 0 0 0 0 65 54.115 62.753 1 T 1.301e+07 0.00e+00 a 0 0 0 0 66 53.975 62.708 1 T 1.376e+07 0.00e+00 a 0 0 0 0 67 54.705 62.844 1 T 1.731e+07 0.00e+00 a 0 0 0 0 68 55.653 63.040 1 T 1.598e+07 0.00e+00 a 0 0 0 0 69 53.290 70.221 1 T 1.892e+07 0.00e+00 a 0 0 0 0 70 52.427 70.206 1 T 3.372e+07 0.00e+00 a 0 0 0 0 71 54.871 71.393 1 T 2.165e+07 0.00e+00 a 0 0 0 0 72 56.055 70.024 1 T 2.091e+07 0.00e+00 a 0 0 0 0 73 55.787 69.203 1 T 1.536e+07 0.00e+00 a 0 0 0 0 74 56.920 71.543 1 T 1.086e+07 0.00e+00 a 0 0 0 0 75 55.814 65.724 1 T 1.362e+07 0.00e+00 a 0 0 0 0 76 59.308 62.361 1 T 1.527e+07 0.00e+00 a 0 0 0 0 77 59.321 64.532 1 T 1.828e+07 0.00e+00 a 0 0 0 0 78 56.839 62.451 1 T 1.144e+07 0.00e+00 a 0 0 0 0 79 52.519 62.402 1 T 1.883e+07 0.00e+00 a 0 0 0 0 80 52.423 62.029 1 T 2.631e+07 0.00e+00 a 0 0 0 0 81 51.701 64.511 1 T 1.796e+07 0.00e+00 a 0 0 0 0 82 49.652 54.577 1 T 1.568e+07 0.00e+00 a 0 0 0 0 83 54.604 49.556 1 T 1.372e+07 0.00e+00 a 0 0 0 0 84 55.091 51.151 1 T 1.327e+07 0.00e+00 a 0 0 0 0 85 51.289 54.804 1 T 1.446e+07 0.00e+00 a 0 0 0 0 86 51.124 55.168 1 T 1.420e+07 0.00e+00 a 0 0 0 0 87 52.656 58.081 1 T 2.243e+07 0.00e+00 a 0 0 0 0 88 54.145 59.941 1 T 2.112e+07 0.00e+00 a 0 0 0 0 89 54.461 59.524 1 T 2.743e+07 0.00e+00 a 0 0 0 0 90 55.631 59.998 1 T 2.783e+07 0.00e+00 a 0 0 0 0 91 56.161 59.964 1 T 3.188e+07 0.00e+00 a 0 0 0 0 92 56.518 60.868 1 T 1.865e+07 0.00e+00 a 0 0 0 0 93 55.162 59.398 1 T 2.409e+07 0.00e+00 a 0 0 0 0 94 55.135 58.850 1 T 2.260e+07 0.00e+00 a 0 0 0 0 95 56.770 59.405 1 T 1.780e+07 0.00e+00 a 0 0 0 0 96 55.908 58.068 1 T 6.500e+07 0.00e+00 a 0 0 0 0 97 55.170 58.087 1 T 3.154e+07 0.00e+00 a 0 0 0 0 98 53.681 56.825 1 T 3.711e+07 0.00e+00 a 0 0 0 0 99 52.887 56.113 1 T 2.991e+07 0.00e+00 a 0 0 0 0 100 52.893 55.988 1 T 2.944e+07 0.00e+00 a 0 0 0 0 101 52.260 54.554 1 T 4.651e+07 0.00e+00 a 0 0 0 0 102 52.681 54.393 1 T 6.704e+07 0.00e+00 a 0 0 0 0 103 52.996 55.271 1 T 3.960e+07 0.00e+00 a 0 0 0 0 104 59.084 57.181 1 T 2.941e+07 0.00e+00 a 0 0 0 0 105 58.016 55.949 1 T 7.399e+07 0.00e+00 a 0 0 0 0 106 58.582 56.488 1 T 3.602e+07 0.00e+00 a 0 0 0 0 107 60.023 56.089 1 T 3.891e+07 0.00e+00 a 0 0 0 0 108 60.084 55.414 1 T 3.026e+07 0.00e+00 a 0 0 0 0 109 59.973 55.313 1 T 3.022e+07 0.00e+00 a 0 0 0 0 110 59.626 55.180 1 T 3.153e+07 0.00e+00 a 0 0 0 0 111 59.254 55.154 1 T 3.315e+07 0.00e+00 a 0 0 0 0 112 58.919 54.801 1 T 2.947e+07 0.00e+00 a 0 0 0 0 113 58.587 54.627 1 T 2.581e+07 0.00e+00 a 0 0 0 0 114 58.242 54.758 1 T 2.657e+07 0.00e+00 a 0 0 0 0 115 58.195 54.498 1 T 2.896e+07 0.00e+00 a 0 0 0 0 116 57.874 54.254 1 T 2.570e+07 0.00e+00 a 0 0 0 0 118 59.945 54.374 1 T 2.452e+07 0.00e+00 a 0 0 0 0 119 59.917 54.289 1 T 2.524e+07 0.00e+00 a 0 0 0 0 120 59.388 54.553 1 T 2.851e+07 0.00e+00 a 0 0 0 0 121 56.871 53.497 1 T 3.355e+07 0.00e+00 a 0 0 0 0 122 56.449 52.941 1 T 2.831e+07 0.00e+00 a 0 0 0 0 123 58.009 52.753 1 T 2.141e+07 0.00e+00 a 0 0 0 0 124 55.723 52.853 1 T 3.421e+07 0.00e+00 a 0 0 0 0 125 54.240 51.811 1 T 3.161e+07 0.00e+00 a 0 0 0 0 126 52.810 51.292 1 T 2.200e+07 0.00e+00 a 0 0 0 0 127 51.581 53.303 1 T 2.069e+07 0.00e+00 a 0 0 0 0 128 51.339 52.544 1 T 2.160e+07 0.00e+00 a 0 0 0 0 129 67.438 33.496 1 T 1.058e+07 0.00e+00 a 0 0 0 0 130 42.373 18.454 1 T 1.339e+07 0.00e+00 a 0 0 0 0 131 46.671 24.951 1 T 1.256e+07 0.00e+00 a 0 0 0 0 132 46.530 24.221 1 T 1.474e+07 0.00e+00 a 0 0 0 0 133 47.769 25.442 1 T 1.323e+07 0.00e+00 a 0 0 0 0 134 48.167 26.353 1 T 1.822e+07 0.00e+00 a 0 0 0 0 135 47.254 26.209 1 T 2.064e+07 0.00e+00 a 0 0 0 0 137 46.949 26.779 1 T 2.607e+07 0.00e+00 a 0 0 0 0 138 47.643 26.935 1 T 1.911e+07 0.00e+00 a 0 0 0 0 139 18.459 42.415 1 T 1.175e+07 0.00e+00 a 0 0 0 0 140 22.305 42.785 1 T 1.268e+07 0.00e+00 a 0 0 0 0 141 21.514 39.932 1 T 1.137e+07 0.00e+00 a 0 0 0 0 142 24.410 39.110 1 T 1.174e+07 0.00e+00 a 0 0 0 0 143 23.600 39.476 1 T 1.207e+07 0.00e+00 a 0 0 0 0 144 22.161 55.814 1 T 1.309e+07 0.00e+00 a 0 0 0 0 145 22.132 54.975 1 T 1.375e+07 0.00e+00 a 0 0 0 0 146 24.378 57.545 1 T 1.953e+07 0.00e+00 a 0 0 0 0 147 23.937 56.588 1 T 2.216e+07 0.00e+00 a 0 0 0 0 148 23.778 56.917 1 T 1.740e+07 0.00e+00 a 0 0 0 0 149 24.761 67.690 1 T 1.836e+07 0.00e+00 a 0 0 0 0 150 28.616 60.855 1 T 1.529e+07 0.00e+00 a 0 0 0 0 151 60.927 28.581 1 T 1.788e+07 0.00e+00 a 0 0 0 0 152 60.400 28.458 1 T 1.278e+07 0.00e+00 a 0 0 0 0 153 60.731 34.875 1 T 1.140e+07 0.00e+00 a 0 0 0 0 154 28.429 71.284 1 T 2.458e+07 0.00e+00 a 0 0 0 0 155 33.168 71.257 1 T 1.443e+07 0.00e+00 a 0 0 0 0 156 32.601 71.347 1 T 1.540e+07 0.00e+00 a 0 0 0 0 157 36.979 70.189 1 T 1.930e+07 0.00e+00 a 0 0 0 0 158 37.542 69.240 1 T 1.480e+07 0.00e+00 a 0 0 0 0 159 37.522 65.695 1 T 1.674e+07 0.00e+00 a 0 0 0 0 160 36.970 64.606 1 T 1.172e+07 0.00e+00 a 0 0 0 0 161 32.500 59.374 1 T 1.218e+07 0.00e+00 a 0 0 0 0 162 42.440 71.331 1 T 1.669e+07 0.00e+00 a 0 0 0 0 163 44.750 71.398 1 T 1.211e+07 0.00e+00 a 0 0 0 0 164 42.788 73.545 1 T 1.170e+07 0.00e+00 a 0 0 0 0 ; loop_ _Spectral_dim.ID _Spectral_dim.Axis_code _Spectral_dim.Spectrometer_frequency _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Under_sampling_type _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Value_first_point _Spectral_dim.Absolute_peak_positions _Spectral_dim.Acquisition _Spectral_dim.Center_frequency_offset _Spectral_dim.Encoding_code _Spectral_dim.Encoded_reduced_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 . . C 13 C . . 220 ppm . . . 95 . . 34088 6 2 . . C 13 C . . 220 ppm . . . 95 . . 34088 6 stop_ save_ save_spectral_peak_list_7 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_list_7 _Spectral_peak_list.Entry_ID 34088 _Spectral_peak_list.ID 7 _Spectral_peak_list.Sample_ID 3 _Spectral_peak_list.Sample_label $sample_3 _Spectral_peak_list.Sample_condition_list_ID 2 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_2 _Spectral_peak_list.Experiment_ID 5 _Spectral_peak_list.Experiment_name '2D 13C-13C DARR 200ms' _Spectral_peak_list.Experiment_class . _Spectral_peak_list.Experiment_type . _Spectral_peak_list.Number_of_spectral_dimensions 2 _Spectral_peak_list.Chemical_shift_list . _Spectral_peak_list.Assigned_chem_shift_list_ID . _Spectral_peak_list.Assigned_chem_shift_list_label . _Spectral_peak_list.Details ; Only the non-crowded areas in the aliphatic and methyl region were no intra-residual peaks are present were peak picked to avoid the generation of erroneous distance constraints based on weak unassigned intra-residual peaks. ; _Spectral_peak_list.Text_data_format text _Spectral_peak_list.Text_data ; # Number of dimensions 2 # INAME 1 C # INAME 2 c 2 64.282 51.185 1 T 1.996e+07 0.00e+00 a 0 0 0 0 3 63.236 49.864 1 T 1.628e+07 0.00e+00 a 0 0 0 0 4 62.785 50.435 1 T 1.991e+07 0.00e+00 a 0 0 0 0 5 59.129 57.191 1 T 9.172e+07 0.00e+00 a 0 0 0 0 6 59.900 56.193 1 T 3.733e+07 0.00e+00 a 0 0 0 0 7 60.987 55.895 1 T 2.578e+07 0.00e+00 a 0 0 0 0 8 60.902 54.542 1 T 3.094e+07 0.00e+00 a 0 0 0 0 9 61.224 56.878 1 T 2.819e+07 0.00e+00 a 0 0 0 0 10 61.255 57.900 1 T 3.726e+07 0.00e+00 a 0 0 0 0 11 62.465 58.819 1 T 1.973e+07 0.00e+00 a 0 0 0 0 12 62.326 59.394 1 T 2.255e+07 0.00e+00 a 0 0 0 0 13 61.414 59.270 1 T 3.777e+07 0.00e+00 a 0 0 0 0 14 61.254 58.816 1 T 2.858e+07 0.00e+00 a 0 0 0 0 15 60.055 55.377 1 T 3.964e+07 0.00e+00 a 0 0 0 0 16 59.652 54.529 1 T 2.881e+07 0.00e+00 a 0 0 0 0 17 59.589 54.994 1 T 4.345e+07 0.00e+00 a 0 0 0 0 18 59.372 54.098 1 T 1.861e+07 0.00e+00 a 0 0 0 0 19 59.217 54.055 1 T 1.810e+07 0.00e+00 a 0 0 0 0 20 58.772 54.924 1 T 3.820e+07 0.00e+00 a 0 0 0 0 21 58.588 54.483 1 T 2.496e+07 0.00e+00 a 0 0 0 0 22 58.060 55.002 1 T 4.575e+07 0.00e+00 a 0 0 0 0 23 56.811 53.338 1 T 3.483e+07 0.00e+00 a 0 0 0 0 24 57.114 55.114 1 T 8.580e+07 0.00e+00 a 0 0 0 0 25 58.193 52.331 1 T 2.961e+07 0.00e+00 a 0 0 0 0 26 57.075 52.309 1 T 6.322e+07 0.00e+00 a 0 0 0 0 27 56.252 52.248 1 T 2.926e+07 0.00e+00 a 0 0 0 0 28 57.123 51.169 1 T 4.920e+07 0.00e+00 a 0 0 0 0 29 59.384 51.162 1 T 3.847e+07 0.00e+00 a 0 0 0 0 30 58.433 51.414 1 T 3.282e+07 0.00e+00 a 0 0 0 0 31 57.108 50.445 1 T 1.586e+07 0.00e+00 a 0 0 0 0 32 56.164 49.870 1 T 3.516e+07 0.00e+00 a 0 0 0 0 33 55.248 52.181 1 T 2.196e+07 0.00e+00 a 0 0 0 0 34 54.330 52.248 1 T 5.378e+07 0.00e+00 a 0 0 0 0 35 55.035 51.151 1 T 3.146e+07 0.00e+00 a 0 0 0 0 36 53.106 51.045 1 T 6.820e+07 0.00e+00 a 0 0 0 0 37 51.184 48.053 1 T 1.711e+07 0.00e+00 a 0 0 0 0 38 49.818 45.275 1 T 3.616e+07 0.00e+00 a 0 0 0 0 39 48.793 45.941 1 T 2.009e+07 0.00e+00 a 0 0 0 0 40 49.848 44.258 1 T 1.617e+07 0.00e+00 a 0 0 0 0 41 49.992 46.056 1 T 1.616e+07 0.00e+00 a 0 0 0 0 42 51.575 46.681 1 T 2.645e+07 0.00e+00 a 0 0 0 0 43 51.169 47.179 1 T 3.649e+07 0.00e+00 a 0 0 0 0 44 52.297 47.105 1 T 1.983e+07 0.00e+00 a 0 0 0 0 45 52.217 46.041 1 T 3.346e+07 0.00e+00 a 0 0 0 0 46 51.234 45.928 1 T 3.141e+07 0.00e+00 a 0 0 0 0 47 51.212 45.374 1 T 7.772e+07 0.00e+00 a 0 0 0 0 48 51.103 44.066 1 T 1.624e+07 0.00e+00 a 0 0 0 0 49 52.225 43.577 1 T 1.667e+07 0.00e+00 a 0 0 0 0 50 51.137 42.659 1 T 2.039e+07 0.00e+00 a 0 0 0 0 51 50.487 42.901 1 T 1.641e+07 0.00e+00 a 0 0 0 0 52 50.415 42.389 1 T 2.631e+07 0.00e+00 a 0 0 0 0 53 51.743 42.321 1 T 2.982e+07 0.00e+00 a 0 0 0 0 54 54.835 48.084 1 T 1.778e+07 0.00e+00 a 0 0 0 0 55 54.534 47.656 1 T 2.564e+07 0.00e+00 a 0 0 0 0 56 54.289 46.929 1 T 2.793e+07 0.00e+00 a 0 0 0 0 57 55.171 47.072 1 T 1.822e+07 0.00e+00 a 0 0 0 0 58 55.141 45.933 1 T 3.572e+07 0.00e+00 a 0 0 0 0 59 56.963 46.073 1 T 4.769e+07 0.00e+00 a 0 0 0 0 60 56.151 46.121 1 T 2.425e+07 0.00e+00 a 0 0 0 0 61 57.264 46.623 1 T 3.420e+07 0.00e+00 a 0 0 0 0 62 57.032 47.090 1 T 2.746e+07 0.00e+00 a 0 0 0 0 63 56.783 44.549 1 T 3.925e+07 0.00e+00 a 0 0 0 0 64 57.784 45.196 1 T 2.928e+07 0.00e+00 a 0 0 0 0 65 55.216 44.770 1 T 3.333e+07 0.00e+00 a 0 0 0 0 66 54.933 44.271 1 T 2.518e+07 0.00e+00 a 0 0 0 0 67 54.153 44.120 1 T 1.728e+07 0.00e+00 a 0 0 0 0 68 56.911 42.749 1 T 2.180e+07 0.00e+00 a 0 0 0 0 69 56.767 42.384 1 T 1.908e+07 0.00e+00 a 0 0 0 0 70 56.738 42.142 1 T 1.743e+07 0.00e+00 a 0 0 0 0 71 56.207 42.601 1 T 1.770e+07 0.00e+00 a 0 0 0 0 72 58.398 46.220 1 T 2.336e+07 0.00e+00 a 0 0 0 0 73 59.661 46.098 1 T 4.800e+07 0.00e+00 a 0 0 0 0 74 59.546 46.652 1 T 1.794e+07 0.00e+00 a 0 0 0 0 75 60.134 52.333 1 T 4.658e+07 0.00e+00 a 0 0 0 0 76 58.160 37.142 1 T 3.391e+07 0.00e+00 a 0 0 0 0 77 57.266 37.217 1 T 2.925e+07 0.00e+00 a 0 0 0 0 78 57.527 33.559 1 T 2.152e+07 0.00e+00 a 0 0 0 0 79 54.472 33.353 1 T 2.208e+07 0.00e+00 a 0 0 0 0 80 54.739 34.790 1 T 1.935e+07 0.00e+00 a 0 0 0 0 81 54.719 36.063 1 T 3.612e+07 0.00e+00 a 0 0 0 0 82 58.068 28.141 1 T 2.689e+07 0.00e+00 a 0 0 0 0 83 46.150 36.148 1 T 3.251e+07 0.00e+00 a 0 0 0 0 84 51.349 28.354 1 T 1.706e+07 0.00e+00 a 0 0 0 0 85 51.145 27.946 1 T 2.568e+07 0.00e+00 a 0 0 0 0 86 51.069 28.697 1 T 1.695e+07 0.00e+00 a 0 0 0 0 88 58.167 44.517 1 T 3.105e+07 0.00e+00 a 0 0 0 0 89 53.398 52.334 1 T 8.212e+07 0.00e+00 a 0 0 0 0 90 51.179 59.350 1 T 4.644e+07 0.00e+00 a 0 0 0 0 91 52.395 60.115 1 T 3.943e+07 0.00e+00 a 0 0 0 0 92 51.310 58.375 1 T 2.555e+07 0.00e+00 a 0 0 0 0 93 51.281 57.601 1 T 3.961e+07 0.00e+00 a 0 0 0 0 94 51.364 57.029 1 T 5.604e+07 0.00e+00 a 0 0 0 0 95 52.589 58.134 1 T 2.978e+07 0.00e+00 a 0 0 0 0 96 52.259 57.040 1 T 6.501e+07 0.00e+00 a 0 0 0 0 97 52.753 56.346 1 T 3.343e+07 0.00e+00 a 0 0 0 0 98 52.288 56.290 1 T 3.586e+07 0.00e+00 a 0 0 0 0 99 51.216 55.103 1 T 3.626e+07 0.00e+00 a 0 0 0 0 100 50.987 53.870 1 T 3.441e+07 0.00e+00 a 0 0 0 0 101 51.221 53.270 1 T 5.221e+07 0.00e+00 a 0 0 0 0 102 52.296 54.469 1 T 5.564e+07 0.00e+00 a 0 0 0 0 103 51.726 53.827 1 T 3.342e+07 0.00e+00 a 0 0 0 0 104 51.562 54.465 1 T 2.315e+07 0.00e+00 a 0 0 0 0 105 51.254 54.540 1 T 2.393e+07 0.00e+00 a 0 0 0 0 106 49.886 56.160 1 T 4.244e+07 0.00e+00 a 0 0 0 0 107 52.774 54.949 1 T 3.298e+07 0.00e+00 a 0 0 0 0 108 52.992 55.267 1 T 2.730e+07 0.00e+00 a 0 0 0 0 109 53.146 55.961 1 T 2.865e+07 0.00e+00 a 0 0 0 0 110 53.229 56.849 1 T 4.357e+07 0.00e+00 a 0 0 0 0 111 53.732 55.888 1 T 4.627e+07 0.00e+00 a 0 0 0 0 112 53.903 56.688 1 T 4.980e+07 0.00e+00 a 0 0 0 0 113 54.225 57.047 1 T 5.612e+07 0.00e+00 a 0 0 0 0 114 54.787 56.335 1 T 1.323e+08 0.00e+00 a 0 0 0 0 115 54.528 56.658 1 T 9.119e+07 0.00e+00 a 0 0 0 0 116 54.881 57.042 1 T 8.702e+07 0.00e+00 a 0 0 0 0 117 55.326 60.054 1 T 4.124e+07 0.00e+00 a 0 0 0 0 118 54.946 59.582 1 T 4.511e+07 0.00e+00 a 0 0 0 0 119 54.946 58.746 1 T 3.878e+07 0.00e+00 a 0 0 0 0 120 55.254 58.028 1 T 4.119e+07 0.00e+00 a 0 0 0 0 121 56.272 59.676 1 T 3.809e+07 0.00e+00 a 0 0 0 0 122 57.161 59.268 1 T 8.333e+07 0.00e+00 a 0 0 0 0 123 58.323 60.571 1 T 3.469e+07 0.00e+00 a 0 0 0 0 124 57.868 61.272 1 T 3.541e+07 0.00e+00 a 0 0 0 0 125 56.869 61.430 1 T 2.438e+07 0.00e+00 a 0 0 0 0 126 56.680 60.902 1 T 2.093e+07 0.00e+00 a 0 0 0 0 127 59.058 61.217 1 T 3.729e+07 0.00e+00 a 0 0 0 0 128 56.152 57.640 1 T 1.194e+08 0.00e+00 a 0 0 0 0 129 54.610 60.925 1 T 2.276e+07 0.00e+00 a 0 0 0 0 131 50.501 62.769 1 T 1.952e+07 0.00e+00 a 0 0 0 0 132 46.152 59.630 1 T 5.234e+07 0.00e+00 a 0 0 0 0 133 46.149 58.397 1 T 2.840e+07 0.00e+00 a 0 0 0 0 134 47.057 56.967 1 T 2.632e+07 0.00e+00 a 0 0 0 0 135 46.421 57.232 1 T 4.993e+07 0.00e+00 a 0 0 0 0 136 46.077 56.992 1 T 4.803e+07 0.00e+00 a 0 0 0 0 137 45.410 57.884 1 T 1.969e+07 0.00e+00 a 0 0 0 0 138 44.554 58.339 1 T 3.399e+07 0.00e+00 a 0 0 0 0 139 44.712 57.213 1 T 2.946e+07 0.00e+00 a 0 0 0 0 140 44.596 56.766 1 T 4.791e+07 0.00e+00 a 0 0 0 0 141 44.766 56.254 1 T 2.762e+07 0.00e+00 a 0 0 0 0 142 44.654 56.362 1 T 2.782e+07 0.00e+00 a 0 0 0 0 143 44.360 55.842 1 T 1.981e+07 0.00e+00 a 0 0 0 0 145 48.088 54.463 1 T 2.192e+07 0.00e+00 a 0 0 0 0 146 47.515 54.385 1 T 2.239e+07 0.00e+00 a 0 0 0 0 147 46.454 54.370 1 T 2.502e+07 0.00e+00 a 0 0 0 0 148 42.791 51.116 1 T 2.327e+07 0.00e+00 a 0 0 0 0 150 42.288 51.728 1 T 2.372e+07 0.00e+00 a 0 0 0 0 151 45.335 49.846 1 T 3.944e+07 0.00e+00 a 0 0 0 0 152 45.426 51.166 1 T 7.308e+07 0.00e+00 a 0 0 0 0 153 45.321 51.726 1 T 2.422e+07 0.00e+00 a 0 0 0 0 154 46.034 52.200 1 T 3.661e+07 0.00e+00 a 0 0 0 0 155 47.020 52.234 1 T 2.842e+07 0.00e+00 a 0 0 0 0 156 46.617 51.474 1 T 2.133e+07 0.00e+00 a 0 0 0 0 157 47.147 51.097 1 T 3.832e+07 0.00e+00 a 0 0 0 0 158 48.729 50.929 1 T 2.798e+07 0.00e+00 a 0 0 0 0 159 48.093 51.037 1 T 2.290e+07 0.00e+00 a 0 0 0 0 160 37.218 58.148 1 T 3.079e+07 0.00e+00 a 0 0 0 0 161 37.203 57.237 1 T 2.923e+07 0.00e+00 a 0 0 0 0 162 36.098 54.583 1 T 2.829e+07 0.00e+00 a 0 0 0 0 163 36.233 46.173 1 T 3.164e+07 0.00e+00 a 0 0 0 0 164 27.462 23.592 1 T 3.519e+07 0.00e+00 a 0 0 0 0 165 27.849 24.353 1 T 1.992e+07 0.00e+00 a 0 0 0 0 166 23.745 27.399 1 T 3.148e+07 0.00e+00 a 0 0 0 0 167 24.230 27.798 1 T 1.944e+07 0.00e+00 a 0 0 0 0 168 35.208 43.109 1 T 2.862e+07 0.00e+00 a 0 0 0 0 169 51.085 35.456 1 T 1.884e+07 0.00e+00 a 0 0 0 0 170 28.178 58.055 1 T 1.892e+07 0.00e+00 a 0 0 0 0 171 28.938 52.299 1 T 1.959e+07 0.00e+00 a 0 0 0 0 172 47.438 43.559 1 T 2.622e+07 0.00e+00 a 0 0 0 0 173 43.470 47.505 1 T 2.049e+07 0.00e+00 a 0 0 0 0 175 42.586 45.907 1 T 2.174e+07 0.00e+00 a 0 0 0 0 176 42.485 45.856 1 T 2.163e+07 0.00e+00 a 0 0 0 0 177 46.102 42.488 1 T 2.055e+07 0.00e+00 a 0 0 0 0 178 42.354 40.242 1 T 2.280e+07 0.00e+00 a 0 0 0 0 179 40.207 42.349 1 T 2.750e+07 0.00e+00 a 0 0 0 0 180 43.317 41.186 1 T 2.669e+07 0.00e+00 a 0 0 0 0 181 40.977 43.572 1 T 2.055e+07 0.00e+00 a 0 0 0 0 182 26.378 28.376 1 T 4.551e+07 0.00e+00 a 0 0 0 0 183 28.446 26.402 1 T 5.667e+07 0.00e+00 a 0 0 0 0 184 57.939 35.975 1 T 1.630e+07 0.00e+00 a 0 0 0 0 185 56.890 35.938 1 T 1.807e+07 0.00e+00 a 0 0 0 0 186 59.317 62.322 1 T 2.025e+07 0.00e+00 a 0 0 0 0 187 58.827 62.496 1 T 1.859e+07 0.00e+00 a 0 0 0 0 188 55.813 60.984 1 T 1.673e+07 0.00e+00 a 0 0 0 0 189 56.895 62.244 1 T 1.566e+07 0.00e+00 a 0 0 0 0 190 62.287 57.040 1 T 1.552e+07 0.00e+00 a 0 0 0 0 191 63.293 56.639 1 T 1.664e+07 0.00e+00 a 0 0 0 0 192 42.707 57.195 1 T 1.652e+07 0.00e+00 a 0 0 0 0 193 42.691 56.048 1 T 1.605e+07 0.00e+00 a 0 0 0 0 194 42.729 54.468 1 T 1.458e+07 0.00e+00 a 0 0 0 0 195 35.914 57.860 1 T 1.696e+07 0.00e+00 a 0 0 0 0 196 33.546 57.441 1 T 2.042e+07 0.00e+00 a 0 0 0 0 197 33.273 57.179 1 T 1.585e+07 0.00e+00 a 0 0 0 0 198 27.698 62.240 1 T 1.549e+07 0.00e+00 a 0 0 0 0 199 62.310 27.677 1 T 1.407e+07 0.00e+00 a 0 0 0 0 201 28.036 51.226 1 T 1.629e+07 0.00e+00 a 0 0 0 0 202 27.898 51.723 1 T 1.911e+07 0.00e+00 a 0 0 0 0 204 27.843 52.984 1 T 1.654e+07 0.00e+00 a 0 0 0 0 205 52.323 29.060 1 T 1.533e+07 0.00e+00 a 0 0 0 0 206 53.021 27.798 1 T 1.634e+07 0.00e+00 a 0 0 0 0 ; loop_ _Spectral_dim.ID _Spectral_dim.Axis_code _Spectral_dim.Spectrometer_frequency _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Under_sampling_type _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Value_first_point _Spectral_dim.Absolute_peak_positions _Spectral_dim.Acquisition _Spectral_dim.Center_frequency_offset _Spectral_dim.Encoding_code _Spectral_dim.Encoded_reduced_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 . . C 13 C . . 220 ppm . . . 95 . . 34088 7 2 . . C 13 C . . 220 ppm . . . 95 . . 34088 7 stop_ save_ save_spectral_peak_list_8 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_list_8 _Spectral_peak_list.Entry_ID 34088 _Spectral_peak_list.ID 8 _Spectral_peak_list.Sample_ID 7 _Spectral_peak_list.Sample_label $sample_7 _Spectral_peak_list.Sample_condition_list_ID 2 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_2 _Spectral_peak_list.Experiment_ID 13 _Spectral_peak_list.Experiment_name '2D 13C-13C DARR 500ms' _Spectral_peak_list.Experiment_class . _Spectral_peak_list.Experiment_type . _Spectral_peak_list.Number_of_spectral_dimensions 2 _Spectral_peak_list.Chemical_shift_list . _Spectral_peak_list.Assigned_chem_shift_list_ID . _Spectral_peak_list.Assigned_chem_shift_list_label . _Spectral_peak_list.Details ; Only the non-crowded areas in the aliphatic and methyl region were no intra-residual peaks are present were peak picked to avoid the generation of erroneous distance constraints based on weak unassigned intra-residual peaks. ; _Spectral_peak_list.Text_data_format text _Spectral_peak_list.Text_data ; # Number of dimensions 2 # INAME 1 C # INAME 2 c 1 65.982 58.760 1 T 9.641e+06 0.00e+00 a 0 0 0 0 2 66.843 58.689 1 T 1.762e+07 0.00e+00 a 0 0 0 0 3 67.362 55.370 1 T 1.483e+07 0.00e+00 a 0 0 0 0 4 68.398 46.335 1 T 9.340e+06 0.00e+00 a 0 0 0 0 5 67.357 43.336 1 T 9.684e+06 0.00e+00 a 0 0 0 0 6 64.973 56.864 1 T 1.497e+07 0.00e+00 a 0 0 0 0 7 60.075 52.243 1 T 1.841e+07 0.00e+00 a 0 0 0 0 8 56.176 49.797 1 T 2.122e+07 0.00e+00 a 0 0 0 0 9 57.072 49.962 1 T 1.068e+07 0.00e+00 a 0 0 0 0 10 57.121 50.902 1 T 1.032e+07 0.00e+00 a 0 0 0 0 11 57.010 52.059 1 T 2.541e+07 0.00e+00 a 0 0 0 0 12 56.914 51.670 1 T 1.340e+07 0.00e+00 a 0 0 0 0 13 57.869 52.246 1 T 9.721e+06 0.00e+00 a 0 0 0 0 14 56.266 54.440 1 T 1.334e+07 0.00e+00 a 0 0 0 0 15 60.151 55.429 1 T 2.294e+07 0.00e+00 a 0 0 0 0 16 55.014 57.020 1 T 1.414e+07 0.00e+00 a 0 0 0 0 17 59.631 56.297 1 T 3.098e+07 0.00e+00 a 0 0 0 0 18 56.256 59.626 1 T 2.417e+07 0.00e+00 a 0 0 0 0 19 55.358 60.077 1 T 1.764e+07 0.00e+00 a 0 0 0 0 20 56.953 58.314 1 T 6.368e+07 0.00e+00 a 0 0 0 0 21 58.424 59.874 1 T 2.170e+07 0.00e+00 a 0 0 0 0 22 55.373 67.359 1 T 1.481e+07 0.00e+00 a 0 0 0 0 23 49.447 64.577 1 T 1.004e+07 0.00e+00 a 0 0 0 0 24 52.290 60.138 1 T 1.860e+07 0.00e+00 a 0 0 0 0 26 49.728 56.104 1 T 2.169e+07 0.00e+00 a 0 0 0 0 27 52.197 56.586 1 T 1.153e+07 0.00e+00 a 0 0 0 0 28 52.081 57.080 1 T 2.494e+07 0.00e+00 a 0 0 0 0 29 51.353 57.168 1 T 1.429e+07 0.00e+00 a 0 0 0 0 30 59.667 46.057 1 T 2.367e+07 0.00e+00 a 0 0 0 0 31 46.029 59.647 1 T 3.036e+07 0.00e+00 a 0 0 0 0 32 58.380 46.161 1 T 2.647e+07 0.00e+00 a 0 0 0 0 33 46.152 58.401 1 T 3.804e+07 0.00e+00 a 0 0 0 0 34 52.069 45.989 1 T 8.434e+06 0.00e+00 a 0 0 0 0 35 51.859 45.310 1 T 9.031e+06 0.00e+00 a 0 0 0 0 36 51.199 46.343 1 T 8.943e+06 0.00e+00 a 0 0 0 0 37 51.142 46.996 1 T 1.330e+07 0.00e+00 a 0 0 0 0 38 49.752 43.299 1 T 1.540e+07 0.00e+00 a 0 0 0 0 40 52.195 42.231 1 T 2.607e+07 0.00e+00 a 0 0 0 0 41 52.107 42.967 1 T 1.601e+07 0.00e+00 a 0 0 0 0 42 47.018 50.912 1 T 1.058e+07 0.00e+00 a 0 0 0 0 43 46.402 51.343 1 T 1.219e+07 0.00e+00 a 0 0 0 0 44 45.204 50.943 1 T 1.049e+07 0.00e+00 a 0 0 0 0 45 43.358 49.836 1 T 1.628e+07 0.00e+00 a 0 0 0 0 47 42.232 52.218 1 T 2.637e+07 0.00e+00 a 0 0 0 0 48 46.172 39.303 1 T 2.048e+07 0.00e+00 a 0 0 0 0 49 39.259 46.152 1 T 1.906e+07 0.00e+00 a 0 0 0 0 50 40.732 44.647 1 T 1.424e+07 0.00e+00 a 0 0 0 0 51 44.752 40.771 1 T 2.043e+07 0.00e+00 a 0 0 0 0 52 42.252 45.269 1 T 2.563e+07 0.00e+00 a 0 0 0 0 53 43.161 46.007 1 T 2.810e+07 0.00e+00 a 0 0 0 0 54 43.340 45.402 1 T 2.617e+07 0.00e+00 a 0 0 0 0 55 42.393 44.268 1 T 4.030e+07 0.00e+00 a 0 0 0 0 56 39.697 42.717 1 T 1.127e+07 0.00e+00 a 0 0 0 0 57 39.308 42.425 1 T 1.871e+07 0.00e+00 a 0 0 0 0 58 43.196 39.338 1 T 1.283e+07 0.00e+00 a 0 0 0 0 59 42.689 39.133 1 T 1.102e+07 0.00e+00 a 0 0 0 0 60 42.429 39.602 1 T 1.235e+07 0.00e+00 a 0 0 0 0 61 42.196 39.206 1 T 9.902e+06 0.00e+00 a 0 0 0 0 62 42.096 39.208 1 T 9.688e+06 0.00e+00 a 0 0 0 0 63 45.947 42.498 1 T 3.064e+07 0.00e+00 a 0 0 0 0 64 45.454 41.373 1 T 1.367e+07 0.00e+00 a 0 0 0 0 65 45.195 42.834 1 T 2.052e+07 0.00e+00 a 0 0 0 0 66 46.508 44.480 1 T 5.040e+07 0.00e+00 a 0 0 0 0 67 44.452 46.543 1 T 4.998e+07 0.00e+00 a 0 0 0 0 68 42.337 48.007 1 T 1.090e+07 0.00e+00 a 0 0 0 0 69 25.050 24.021 1 T 1.109e+07 0.00e+00 a 0 0 0 0 70 45.682 48.019 1 T 1.226e+07 0.00e+00 a 0 0 0 0 71 58.256 24.759 1 T 9.221e+06 0.00e+00 a 0 0 0 0 72 60.099 24.638 1 T 2.513e+07 0.00e+00 a 0 0 0 0 73 59.720 24.318 1 T 9.957e+06 0.00e+00 a 0 0 0 0 74 57.069 24.439 1 T 1.572e+07 0.00e+00 a 0 0 0 0 75 56.972 23.979 1 T 1.865e+07 0.00e+00 a 0 0 0 0 76 56.144 22.199 1 T 1.084e+07 0.00e+00 a 0 0 0 0 78 42.207 24.572 1 T 2.700e+07 0.00e+00 a 0 0 0 0 79 46.606 24.092 1 T 1.471e+07 0.00e+00 a 0 0 0 0 81 43.343 22.140 1 T 1.217e+07 0.00e+00 a 0 0 0 0 82 24.265 46.887 1 T 1.037e+07 0.00e+00 a 0 0 0 0 83 24.227 46.920 1 T 1.042e+07 0.00e+00 a 0 0 0 0 84 24.123 47.212 1 T 1.047e+07 0.00e+00 a 0 0 0 0 85 24.545 42.307 1 T 2.335e+07 0.00e+00 a 0 0 0 0 86 22.197 56.117 1 T 1.296e+07 0.00e+00 a 0 0 0 0 87 24.050 56.834 1 T 2.253e+07 0.00e+00 a 0 0 0 0 88 24.583 58.060 1 T 1.189e+07 0.00e+00 a 0 0 0 0 89 24.605 60.070 1 T 2.176e+07 0.00e+00 a 0 0 0 0 ; loop_ _Spectral_dim.ID _Spectral_dim.Axis_code _Spectral_dim.Spectrometer_frequency _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Under_sampling_type _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Value_first_point _Spectral_dim.Absolute_peak_positions _Spectral_dim.Acquisition _Spectral_dim.Center_frequency_offset _Spectral_dim.Encoding_code _Spectral_dim.Encoded_reduced_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 . . C 13 C . . 220 ppm . . . 95 . . 34088 8 2 . . C 13 C . . 220 ppm . . . 95 . . 34088 8 stop_ save_ save_spectral_peak_list_9 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_list_9 _Spectral_peak_list.Entry_ID 34088 _Spectral_peak_list.ID 9 _Spectral_peak_list.Sample_ID 6 _Spectral_peak_list.Sample_label $sample_6 _Spectral_peak_list.Sample_condition_list_ID 2 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_2 _Spectral_peak_list.Experiment_ID 12 _Spectral_peak_list.Experiment_name '2D 13C-13C DARR 400ms' _Spectral_peak_list.Experiment_class . _Spectral_peak_list.Experiment_type . _Spectral_peak_list.Number_of_spectral_dimensions 2 _Spectral_peak_list.Chemical_shift_list . _Spectral_peak_list.Assigned_chem_shift_list_ID . _Spectral_peak_list.Assigned_chem_shift_list_label . _Spectral_peak_list.Details ; Only the non-crowded areas in the aliphatic and methyl region were no intra-residual peaks are present were peak picked to avoid the generation of erroneous distance constraints based on weak unassigned intra-residual peaks. ; _Spectral_peak_list.Text_data_format text _Spectral_peak_list.Text_data ; # Number of dimensions 2 # INAME 1 C # INAME 2 c 1 72.045 52.384 1 T 7.240e+06 0.00e+00 a 0 0 0 0 2 73.557 52.321 1 T 9.892e+06 0.00e+00 a 0 0 0 0 3 70.234 61.343 1 T 7.355e+06 0.00e+00 a 0 0 0 0 4 61.594 70.090 1 T 9.809e+06 0.00e+00 a 0 0 0 0 5 61.592 70.047 1 T 9.770e+06 0.00e+00 a 0 0 0 0 6 62.713 68.974 1 T 6.471e+06 0.00e+00 a 0 0 0 0 7 63.442 70.176 1 T 7.006e+06 0.00e+00 a 0 0 0 0 8 70.217 63.003 1 T 8.922e+06 0.00e+00 a 0 0 0 0 9 60.190 70.737 1 T 7.679e+06 0.00e+00 a 0 0 0 0 11 28.476 26.454 1 T 1.825e+07 0.00e+00 a 0 0 0 0 12 26.574 28.614 1 T 1.443e+07 0.00e+00 a 0 0 0 0 14 28.495 36.698 1 T 5.521e+06 0.00e+00 a 0 0 0 0 15 28.403 35.968 1 T 1.149e+07 0.00e+00 a 0 0 0 0 16 26.728 35.851 1 T 1.685e+07 0.00e+00 a 0 0 0 0 17 36.165 28.380 1 T 1.200e+07 0.00e+00 a 0 0 0 0 22 35.819 26.705 1 T 1.672e+07 0.00e+00 a 0 0 0 0 23 37.572 44.570 1 T 8.825e+06 0.00e+00 a 0 0 0 0 24 44.031 35.819 1 T 1.206e+07 0.00e+00 a 0 0 0 0 25 44.505 37.317 1 T 7.925e+06 0.00e+00 a 0 0 0 0 27 46.180 37.399 1 T 7.460e+06 0.00e+00 a 0 0 0 0 28 46.132 38.842 1 T 6.986e+06 0.00e+00 a 0 0 0 0 29 46.234 36.017 1 T 4.252e+07 0.00e+00 a 0 0 0 0 32 47.209 36.320 1 T 1.058e+07 0.00e+00 a 0 0 0 0 33 37.003 50.950 1 T 9.819e+06 0.00e+00 a 0 0 0 0 34 40.675 52.355 1 T 9.201e+06 0.00e+00 a 0 0 0 0 35 51.130 36.540 1 T 8.288e+06 0.00e+00 a 0 0 0 0 36 51.065 36.951 1 T 9.967e+06 0.00e+00 a 0 0 0 0 37 50.984 35.350 1 T 2.185e+07 0.00e+00 a 0 0 0 0 38 50.587 33.146 1 T 5.680e+06 0.00e+00 a 0 0 0 0 39 50.003 34.492 1 T 1.212e+07 0.00e+00 a 0 0 0 0 40 54.625 36.038 1 T 2.873e+07 0.00e+00 a 0 0 0 0 41 55.807 36.103 1 T 8.239e+06 0.00e+00 a 0 0 0 0 42 55.310 34.794 1 T 7.888e+06 0.00e+00 a 0 0 0 0 45 50.900 48.178 1 T 1.235e+07 0.00e+00 a 0 0 0 0 46 50.891 48.211 1 T 1.235e+07 0.00e+00 a 0 0 0 0 47 51.880 45.483 1 T 2.981e+07 0.00e+00 a 0 0 0 0 48 50.855 45.620 1 T 1.201e+07 0.00e+00 a 0 0 0 0 49 51.241 47.037 1 T 3.400e+07 0.00e+00 a 0 0 0 0 50 51.562 46.621 1 T 3.181e+07 0.00e+00 a 0 0 0 0 51 52.161 47.034 1 T 2.659e+07 0.00e+00 a 0 0 0 0 52 54.572 49.380 1 T 8.858e+06 0.00e+00 a 0 0 0 0 53 55.124 50.962 1 T 9.681e+06 0.00e+00 a 0 0 0 0 54 62.586 58.543 1 T 8.796e+06 0.00e+00 a 0 0 0 0 55 62.580 58.437 1 T 9.157e+06 0.00e+00 a 0 0 0 0 56 45.263 32.336 1 T 8.481e+06 0.00e+00 a 0 0 0 0 57 45.260 32.257 1 T 8.474e+06 0.00e+00 a 0 0 0 0 58 48.744 23.384 1 T 9.520e+06 0.00e+00 a 0 0 0 0 59 50.454 22.366 1 T 8.268e+06 0.00e+00 a 0 0 0 0 60 51.176 23.875 1 T 8.458e+06 0.00e+00 a 0 0 0 0 61 49.474 24.392 1 T 6.627e+06 0.00e+00 a 0 0 0 0 62 49.701 25.770 1 T 6.623e+06 0.00e+00 a 0 0 0 0 63 46.507 24.130 1 T 6.416e+06 0.00e+00 a 0 0 0 0 64 44.491 22.628 1 T 5.854e+06 0.00e+00 a 0 0 0 0 65 52.470 24.083 1 T 7.119e+06 0.00e+00 a 0 0 0 0 66 57.298 23.552 1 T 9.494e+06 0.00e+00 a 0 0 0 0 67 57.048 24.272 1 T 8.991e+06 0.00e+00 a 0 0 0 0 68 56.268 23.819 1 T 1.062e+07 0.00e+00 a 0 0 0 0 69 52.248 28.847 1 T 2.817e+07 0.00e+00 a 0 0 0 0 70 53.229 26.815 1 T 1.060e+07 0.00e+00 a 0 0 0 0 71 51.914 27.213 1 T 2.958e+07 0.00e+00 a 0 0 0 0 72 55.794 26.834 1 T 8.589e+06 0.00e+00 a 0 0 0 0 73 55.782 26.776 1 T 8.585e+06 0.00e+00 a 0 0 0 0 74 54.604 27.682 1 T 2.735e+07 0.00e+00 a 0 0 0 0 75 54.287 28.642 1 T 1.610e+07 0.00e+00 a 0 0 0 0 76 58.141 28.043 1 T 2.584e+07 0.00e+00 a 0 0 0 0 77 58.149 27.992 1 T 2.591e+07 0.00e+00 a 0 0 0 0 79 57.046 28.234 1 T 6.149e+07 0.00e+00 a 0 0 0 0 81 56.139 28.545 1 T 2.307e+07 0.00e+00 a 0 0 0 0 82 60.784 28.478 1 T 1.132e+07 0.00e+00 a 0 0 0 0 83 59.586 28.383 1 T 1.439e+07 0.00e+00 a 0 0 0 0 86 62.818 28.827 1 T 6.682e+06 0.00e+00 a 0 0 0 0 87 62.836 28.700 1 T 6.462e+06 0.00e+00 a 0 0 0 0 88 62.389 27.511 1 T 1.242e+07 0.00e+00 a 0 0 0 0 89 62.390 25.857 1 T 5.292e+06 0.00e+00 a 0 0 0 0 90 63.254 26.698 1 T 5.872e+06 0.00e+00 a 0 0 0 0 91 61.404 26.655 1 T 1.378e+07 0.00e+00 a 0 0 0 0 92 60.916 27.151 1 T 6.214e+06 0.00e+00 a 0 0 0 0 93 55.817 43.282 1 T 1.570e+07 0.00e+00 a 0 0 0 0 94 54.530 42.024 1 T 8.998e+06 0.00e+00 a 0 0 0 0 95 55.179 42.678 1 T 7.311e+06 0.00e+00 a 0 0 0 0 96 56.618 42.486 1 T 1.056e+07 0.00e+00 a 0 0 0 0 97 57.770 42.914 1 T 9.486e+06 0.00e+00 a 0 0 0 0 98 58.238 40.533 1 T 7.264e+06 0.00e+00 a 0 0 0 0 99 62.203 42.317 1 T 6.474e+06 0.00e+00 a 0 0 0 0 101 62.344 41.853 1 T 6.482e+06 0.00e+00 a 0 0 0 0 104 62.466 45.023 1 T 1.112e+07 0.00e+00 a 0 0 0 0 105 62.687 46.230 1 T 7.752e+06 0.00e+00 a 0 0 0 0 106 61.103 47.510 1 T 1.143e+07 0.00e+00 a 0 0 0 0 107 61.243 46.990 1 T 8.605e+06 0.00e+00 a 0 0 0 0 108 59.374 48.045 1 T 6.524e+06 0.00e+00 a 0 0 0 0 109 59.367 48.008 1 T 6.555e+06 0.00e+00 a 0 0 0 0 110 59.683 46.153 1 T 4.704e+07 0.00e+00 a 0 0 0 0 111 59.567 44.383 1 T 6.332e+06 0.00e+00 a 0 0 0 0 112 59.111 43.461 1 T 6.841e+06 0.00e+00 a 0 0 0 0 113 58.015 36.935 1 T 1.875e+07 0.00e+00 a 0 0 0 0 114 57.904 35.876 1 T 1.684e+07 0.00e+00 a 0 0 0 0 115 57.261 37.114 1 T 1.823e+07 0.00e+00 a 0 0 0 0 116 56.912 35.896 1 T 2.122e+07 0.00e+00 a 0 0 0 0 117 58.858 34.830 1 T 9.321e+06 0.00e+00 a 0 0 0 0 118 59.048 33.768 1 T 7.650e+06 0.00e+00 a 0 0 0 0 119 56.349 33.285 1 T 1.023e+07 0.00e+00 a 0 0 0 0 120 57.742 33.183 1 T 8.060e+06 0.00e+00 a 0 0 0 0 121 53.503 40.104 1 T 6.869e+06 0.00e+00 a 0 0 0 0 122 54.099 40.477 1 T 6.142e+06 0.00e+00 a 0 0 0 0 123 51.828 41.855 1 T 6.371e+06 0.00e+00 a 0 0 0 0 124 52.812 42.907 1 T 7.253e+06 0.00e+00 a 0 0 0 0 126 52.410 43.275 1 T 6.682e+06 0.00e+00 a 0 0 0 0 127 52.419 57.973 1 T 1.833e+07 0.00e+00 a 0 0 0 0 128 52.381 59.978 1 T 3.442e+07 0.00e+00 a 0 0 0 0 129 52.208 56.934 1 T 7.305e+07 0.00e+00 a 0 0 0 0 130 51.376 58.320 1 T 3.467e+07 0.00e+00 a 0 0 0 0 131 51.168 59.222 1 T 1.078e+07 0.00e+00 a 0 0 0 0 132 51.043 59.750 1 T 1.407e+07 0.00e+00 a 0 0 0 0 133 50.386 56.921 1 T 1.952e+07 0.00e+00 a 0 0 0 0 134 49.894 56.120 1 T 3.053e+07 0.00e+00 a 0 0 0 0 135 52.299 55.296 1 T 6.858e+06 0.00e+00 a 0 0 0 0 136 59.821 51.010 1 T 1.605e+07 0.00e+00 a 0 0 0 0 137 58.358 51.287 1 T 3.436e+07 0.00e+00 a 0 0 0 0 138 57.005 52.138 1 T 7.735e+07 0.00e+00 a 0 0 0 0 139 60.080 52.279 1 T 2.933e+07 0.00e+00 a 0 0 0 0 140 61.429 50.861 1 T 1.285e+07 0.00e+00 a 0 0 0 0 141 51.036 61.272 1 T 8.292e+06 0.00e+00 a 0 0 0 0 142 49.260 62.170 1 T 7.693e+06 0.00e+00 a 0 0 0 0 143 50.999 63.068 1 T 2.705e+07 0.00e+00 a 0 0 0 0 144 62.418 56.920 1 T 9.852e+06 0.00e+00 a 0 0 0 0 145 61.417 58.826 1 T 8.889e+06 0.00e+00 a 0 0 0 0 148 61.233 57.790 1 T 2.165e+07 0.00e+00 a 0 0 0 0 149 61.195 56.715 1 T 2.176e+07 0.00e+00 a 0 0 0 0 153 61.032 54.504 1 T 2.058e+07 0.00e+00 a 0 0 0 0 154 61.293 55.495 1 T 9.746e+06 0.00e+00 a 0 0 0 0 155 56.775 61.250 1 T 2.015e+07 0.00e+00 a 0 0 0 0 156 56.482 59.580 1 T 1.955e+07 0.00e+00 a 0 0 0 0 158 55.613 61.262 1 T 1.090e+07 0.00e+00 a 0 0 0 0 160 54.639 60.928 1 T 2.078e+07 0.00e+00 a 0 0 0 0 161 58.791 62.502 1 T 1.047e+07 0.00e+00 a 0 0 0 0 162 54.957 64.511 1 T 7.935e+06 0.00e+00 a 0 0 0 0 163 55.714 63.139 1 T 7.984e+06 0.00e+00 a 0 0 0 0 164 63.551 55.139 1 T 9.495e+06 0.00e+00 a 0 0 0 0 165 63.302 52.314 1 T 8.180e+06 0.00e+00 a 0 0 0 0 166 63.100 50.945 1 T 2.329e+07 0.00e+00 a 0 0 0 0 167 63.082 49.835 1 T 1.293e+07 0.00e+00 a 0 0 0 0 168 54.070 62.467 1 T 8.918e+06 0.00e+00 a 0 0 0 0 169 53.678 64.374 1 T 6.727e+06 0.00e+00 a 0 0 0 0 170 65.061 53.287 1 T 6.334e+06 0.00e+00 a 0 0 0 0 171 63.238 61.397 1 T 8.993e+06 0.00e+00 a 0 0 0 0 172 58.407 46.025 1 T 2.690e+07 0.00e+00 a 0 0 0 0 173 58.077 44.881 1 T 3.536e+07 0.00e+00 a 0 0 0 0 174 57.185 47.919 1 T 1.882e+07 0.00e+00 a 0 0 0 0 175 57.182 47.879 1 T 1.881e+07 0.00e+00 a 0 0 0 0 176 56.994 46.068 1 T 6.574e+07 0.00e+00 a 0 0 0 0 177 56.827 44.517 1 T 3.072e+07 0.00e+00 a 0 0 0 0 178 55.758 47.413 1 T 1.607e+07 0.00e+00 a 0 0 0 0 179 55.728 47.483 1 T 1.629e+07 0.00e+00 a 0 0 0 0 180 55.543 43.915 1 T 1.322e+07 0.00e+00 a 0 0 0 0 181 54.991 45.703 1 T 3.505e+07 0.00e+00 a 0 0 0 0 182 54.420 46.794 1 T 1.916e+07 0.00e+00 a 0 0 0 0 183 54.037 45.331 1 T 1.232e+07 0.00e+00 a 0 0 0 0 184 61.299 44.082 1 T 1.060e+07 0.00e+00 a 0 0 0 0 185 61.342 43.674 1 T 9.321e+06 0.00e+00 a 0 0 0 0 187 48.056 56.938 1 T 1.554e+07 0.00e+00 a 0 0 0 0 188 48.029 59.967 1 T 1.097e+07 0.00e+00 a 0 0 0 0 189 47.892 54.739 1 T 1.096e+07 0.00e+00 a 0 0 0 0 191 47.732 55.459 1 T 1.352e+07 0.00e+00 a 0 0 0 0 193 47.649 61.049 1 T 8.960e+06 0.00e+00 a 0 0 0 0 194 47.245 58.808 1 T 8.151e+06 0.00e+00 a 0 0 0 0 197 47.173 61.604 1 T 5.406e+06 0.00e+00 a 0 0 0 0 198 46.946 52.094 1 T 3.030e+07 0.00e+00 a 0 0 0 0 199 46.860 57.029 1 T 5.157e+07 0.00e+00 a 0 0 0 0 200 46.876 54.299 1 T 1.520e+07 0.00e+00 a 0 0 0 0 202 46.789 51.491 1 T 3.276e+07 0.00e+00 a 0 0 0 0 203 46.196 59.628 1 T 5.893e+07 0.00e+00 a 0 0 0 0 204 46.124 58.359 1 T 3.224e+07 0.00e+00 a 0 0 0 0 205 46.050 56.911 1 T 6.643e+07 0.00e+00 a 0 0 0 0 206 45.726 54.935 1 T 3.550e+07 0.00e+00 a 0 0 0 0 207 45.546 51.848 1 T 2.578e+07 0.00e+00 a 0 0 0 0 208 44.644 60.457 1 T 9.488e+06 0.00e+00 a 0 0 0 0 209 44.656 58.027 1 T 2.997e+07 0.00e+00 a 0 0 0 0 210 44.587 56.743 1 T 3.998e+07 0.00e+00 a 0 0 0 0 211 44.155 62.593 1 T 7.425e+06 0.00e+00 a 0 0 0 0 212 44.135 61.290 1 T 1.162e+07 0.00e+00 a 0 0 0 0 213 44.031 61.645 1 T 9.995e+06 0.00e+00 a 0 0 0 0 214 43.658 59.331 1 T 5.793e+06 0.00e+00 a 0 0 0 0 215 43.650 55.041 1 T 6.976e+06 0.00e+00 a 0 0 0 0 217 43.490 55.798 1 T 6.298e+06 0.00e+00 a 0 0 0 0 220 42.989 56.779 1 T 9.739e+06 0.00e+00 a 0 0 0 0 221 42.854 59.375 1 T 5.910e+06 0.00e+00 a 0 0 0 0 222 42.683 61.083 1 T 6.402e+06 0.00e+00 a 0 0 0 0 223 42.621 56.332 1 T 1.086e+07 0.00e+00 a 0 0 0 0 224 42.390 54.549 1 T 7.030e+06 0.00e+00 a 0 0 0 0 225 42.411 54.500 1 T 7.070e+06 0.00e+00 a 0 0 0 0 226 42.283 59.828 1 T 9.717e+06 0.00e+00 a 0 0 0 0 227 42.296 51.470 1 T 5.547e+06 0.00e+00 a 0 0 0 0 229 52.543 39.416 1 T 7.012e+06 0.00e+00 a 0 0 0 0 230 52.397 40.518 1 T 8.552e+06 0.00e+00 a 0 0 0 0 232 36.082 46.148 1 T 3.385e+07 0.00e+00 a 0 0 0 0 233 36.063 44.586 1 T 8.299e+06 0.00e+00 a 0 0 0 0 234 35.706 44.068 1 T 8.458e+06 0.00e+00 a 0 0 0 0 235 35.405 50.958 1 T 1.848e+07 0.00e+00 a 0 0 0 0 236 35.245 47.463 1 T 6.678e+06 0.00e+00 a 0 0 0 0 237 35.185 47.331 1 T 6.939e+06 0.00e+00 a 0 0 0 0 238 34.651 49.935 1 T 9.655e+06 0.00e+00 a 0 0 0 0 239 34.038 45.760 1 T 7.438e+06 0.00e+00 a 0 0 0 0 240 32.727 48.176 1 T 7.103e+06 0.00e+00 a 0 0 0 0 241 45.684 33.286 1 T 5.948e+06 0.00e+00 a 0 0 0 0 242 49.854 19.415 1 T 7.469e+06 0.00e+00 a 0 0 0 0 243 21.828 40.474 1 T 6.192e+06 0.00e+00 a 0 0 0 0 244 21.437 42.556 1 T 6.080e+06 0.00e+00 a 0 0 0 0 245 22.681 46.367 1 T 6.762e+06 0.00e+00 a 0 0 0 0 246 33.494 54.931 1 T 7.986e+06 0.00e+00 a 0 0 0 0 247 33.397 57.467 1 T 6.787e+06 0.00e+00 a 0 0 0 0 248 33.243 56.792 1 T 8.690e+06 0.00e+00 a 0 0 0 0 249 37.177 57.291 1 T 2.050e+07 0.00e+00 a 0 0 0 0 250 36.081 54.547 1 T 2.208e+07 0.00e+00 a 0 0 0 0 251 36.078 54.515 1 T 2.205e+07 0.00e+00 a 0 0 0 0 252 35.966 57.481 1 T 2.448e+07 0.00e+00 a 0 0 0 0 253 35.968 57.275 1 T 2.428e+07 0.00e+00 a 0 0 0 0 254 36.006 55.864 1 T 9.808e+06 0.00e+00 a 0 0 0 0 255 27.845 62.461 1 T 1.089e+07 0.00e+00 a 0 0 0 0 256 26.797 62.655 1 T 7.773e+06 0.00e+00 a 0 0 0 0 257 26.650 61.278 1 T 1.669e+07 0.00e+00 a 0 0 0 0 258 28.434 55.755 1 T 2.154e+07 0.00e+00 a 0 0 0 0 259 28.392 55.281 1 T 2.034e+07 0.00e+00 a 0 0 0 0 260 28.392 55.231 1 T 2.034e+07 0.00e+00 a 0 0 0 0 261 28.275 56.985 1 T 4.929e+07 0.00e+00 a 0 0 0 0 262 27.673 54.545 1 T 2.309e+07 0.00e+00 a 0 0 0 0 263 27.677 54.508 1 T 2.312e+07 0.00e+00 a 0 0 0 0 264 27.388 55.803 1 T 8.996e+06 0.00e+00 a 0 0 0 0 266 28.688 54.245 1 T 1.204e+07 0.00e+00 a 0 0 0 0 267 28.867 52.130 1 T 2.568e+07 0.00e+00 a 0 0 0 0 268 28.693 51.079 1 T 9.302e+06 0.00e+00 a 0 0 0 0 269 27.711 50.658 1 T 8.960e+06 0.00e+00 a 0 0 0 0 270 27.274 51.978 1 T 2.599e+07 0.00e+00 a 0 0 0 0 271 26.760 47.525 1 T 1.938e+07 0.00e+00 a 0 0 0 0 272 47.598 26.779 1 T 2.294e+07 0.00e+00 a 0 0 0 0 273 57.966 47.231 1 T 1.550e+07 0.00e+00 a 0 0 0 0 274 32.244 19.462 1 T 6.895e+06 0.00e+00 a 0 0 0 0 275 37.935 23.023 1 T 6.749e+06 0.00e+00 a 0 0 0 0 277 59.360 21.581 1 T 9.684e+06 0.00e+00 a 0 0 0 0 278 49.756 71.540 1 T 9.068e+06 0.00e+00 a 0 0 0 0 279 48.148 70.646 1 T 7.735e+06 0.00e+00 a 0 0 0 0 280 44.684 71.029 1 T 6.895e+06 0.00e+00 a 0 0 0 0 281 49.102 67.949 1 T 6.976e+06 0.00e+00 a 0 0 0 0 282 56.186 49.827 1 T 2.940e+07 0.00e+00 a 0 0 0 0 284 59.718 56.168 1 T 1.811e+07 0.00e+00 a 0 0 0 0 ; loop_ _Spectral_dim.ID _Spectral_dim.Axis_code _Spectral_dim.Spectrometer_frequency _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Under_sampling_type _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Value_first_point _Spectral_dim.Absolute_peak_positions _Spectral_dim.Acquisition _Spectral_dim.Center_frequency_offset _Spectral_dim.Encoding_code _Spectral_dim.Encoded_reduced_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 . . C 13 C . . 220 ppm . . . 95 . . 34088 9 2 . . C 13 C . . 220 ppm . . . 95 . . 34088 9 stop_ save_ save_spectral_peak_list_10 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_list_10 _Spectral_peak_list.Entry_ID 34088 _Spectral_peak_list.ID 10 _Spectral_peak_list.Sample_ID 5 _Spectral_peak_list.Sample_label $sample_5 _Spectral_peak_list.Sample_condition_list_ID 2 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_2 _Spectral_peak_list.Experiment_ID 10 _Spectral_peak_list.Experiment_name '2D 13C-13C DARR 400ms' _Spectral_peak_list.Experiment_class . _Spectral_peak_list.Experiment_type . _Spectral_peak_list.Number_of_spectral_dimensions 2 _Spectral_peak_list.Chemical_shift_list . _Spectral_peak_list.Assigned_chem_shift_list_ID . _Spectral_peak_list.Assigned_chem_shift_list_label . _Spectral_peak_list.Details ; Only the non-crowded areas in the aliphatic and methyl region were no intra-residual peaks are present were peak picked to avoid the generation of erroneous distance constraints based on weak unassigned intra-residual peaks. ; _Spectral_peak_list.Text_data_format text _Spectral_peak_list.Text_data ; # Number of dimensions 2 # INAME 1 C # INAME 2 c 1 62.571 58.842 1 T 2.372e+07 0.00e+00 a 0 0 0 0 2 59.088 62.350 1 T 2.164e+07 0.00e+00 a 0 0 0 0 3 59.527 64.517 1 T 1.701e+07 0.00e+00 a 0 0 0 0 4 64.500 59.449 1 T 1.466e+07 0.00e+00 a 0 0 0 0 5 56.253 60.146 1 T 3.200e+07 0.00e+00 a 0 0 0 0 6 60.055 56.065 1 T 2.197e+07 0.00e+00 a 0 0 0 0 7 57.870 56.079 1 T 3.397e+07 0.00e+00 a 0 0 0 0 8 54.826 58.983 1 T 2.705e+07 0.00e+00 a 0 0 0 0 9 59.027 55.005 1 T 2.615e+07 0.00e+00 a 0 0 0 0 10 59.010 54.960 1 T 2.614e+07 0.00e+00 a 0 0 0 0 11 53.856 59.870 1 T 1.651e+07 0.00e+00 a 0 0 0 0 12 52.366 60.196 1 T 2.211e+07 0.00e+00 a 0 0 0 0 13 47.975 60.130 1 T 2.533e+07 0.00e+00 a 0 0 0 0 14 49.443 58.891 1 T 4.218e+07 0.00e+00 a 0 0 0 0 15 51.224 59.305 1 T 4.265e+07 0.00e+00 a 0 0 0 0 16 51.430 56.870 1 T 3.463e+07 0.00e+00 a 0 0 0 0 17 50.389 56.995 1 T 4.226e+07 0.00e+00 a 0 0 0 0 18 50.497 55.294 1 T 2.230e+07 0.00e+00 a 0 0 0 0 19 52.412 54.544 1 T 3.046e+07 0.00e+00 a 0 0 0 0 20 52.354 54.504 1 T 3.044e+07 0.00e+00 a 0 0 0 0 21 49.445 52.369 1 T 2.495e+07 0.00e+00 a 0 0 0 0 22 52.304 49.362 1 T 2.805e+07 0.00e+00 a 0 0 0 0 23 52.302 49.302 1 T 2.754e+07 0.00e+00 a 0 0 0 0 24 53.244 51.041 1 T 2.610e+07 0.00e+00 a 0 0 0 0 25 55.225 50.991 1 T 2.894e+07 0.00e+00 a 0 0 0 0 26 57.025 50.420 1 T 4.947e+07 0.00e+00 a 0 0 0 0 27 56.854 51.436 1 T 3.715e+07 0.00e+00 a 0 0 0 0 28 57.957 52.702 1 T 3.812e+07 0.00e+00 a 0 0 0 0 29 56.899 54.238 1 T 4.474e+07 0.00e+00 a 0 0 0 0 30 54.331 56.477 1 T 4.471e+07 0.00e+00 a 0 0 0 0 31 54.316 56.532 1 T 4.492e+07 0.00e+00 a 0 0 0 0 32 52.698 57.975 1 T 5.195e+07 0.00e+00 a 0 0 0 0 33 52.678 57.922 1 T 5.192e+07 0.00e+00 a 0 0 0 0 34 62.142 44.681 1 T 2.761e+07 0.00e+00 a 0 0 0 0 35 62.140 44.633 1 T 2.754e+07 0.00e+00 a 0 0 0 0 36 63.635 45.444 1 T 2.888e+07 0.00e+00 a 0 0 0 0 37 62.901 46.066 1 T 2.052e+07 0.00e+00 a 0 0 0 0 38 62.882 46.012 1 T 2.048e+07 0.00e+00 a 0 0 0 0 41 46.043 62.957 1 T 3.114e+07 0.00e+00 a 0 0 0 0 42 45.315 63.541 1 T 3.668e+07 0.00e+00 a 0 0 0 0 43 48.012 70.716 1 T 3.172e+07 0.00e+00 a 0 0 0 0 44 46.228 69.778 1 T 2.613e+07 0.00e+00 a 0 0 0 0 45 44.591 71.271 1 T 2.485e+07 0.00e+00 a 0 0 0 0 46 44.743 62.182 1 T 3.191e+07 0.00e+00 a 0 0 0 0 47 45.124 61.487 1 T 1.587e+07 0.00e+00 a 0 0 0 0 48 45.637 60.132 1 T 1.829e+07 0.00e+00 a 0 0 0 0 49 60.130 48.044 1 T 2.207e+07 0.00e+00 a 0 0 0 0 50 60.161 45.635 1 T 1.664e+07 0.00e+00 a 0 0 0 0 51 58.912 49.474 1 T 5.253e+07 0.00e+00 a 0 0 0 0 52 59.304 51.134 1 T 4.395e+07 0.00e+00 a 0 0 0 0 53 59.228 52.604 1 T 2.114e+07 0.00e+00 a 0 0 0 0 54 56.862 53.124 1 T 2.558e+07 0.00e+00 a 0 0 0 0 55 51.257 53.338 1 T 5.765e+07 0.00e+00 a 0 0 0 0 56 44.657 22.653 1 T 3.660e+07 0.00e+00 a 0 0 0 0 57 46.515 22.645 1 T 1.841e+07 0.00e+00 a 0 0 0 0 58 48.214 20.552 1 T 1.927e+07 0.00e+00 a 0 0 0 0 59 50.018 19.474 1 T 2.042e+07 0.00e+00 a 0 0 0 0 60 52.371 22.299 1 T 1.885e+07 0.00e+00 a 0 0 0 0 61 51.192 23.914 1 T 4.996e+07 0.00e+00 a 0 0 0 0 62 49.691 23.933 1 T 2.905e+07 0.00e+00 a 0 0 0 0 63 55.651 23.801 1 T 1.674e+07 0.00e+00 a 0 0 0 0 64 58.575 37.955 1 T 1.872e+07 0.00e+00 a 0 0 0 0 66 58.843 33.425 1 T 3.460e+07 0.00e+00 a 0 0 0 0 67 56.733 31.323 1 T 2.142e+07 0.00e+00 a 0 0 0 0 68 56.737 31.276 1 T 2.146e+07 0.00e+00 a 0 0 0 0 69 56.445 39.103 1 T 1.494e+07 0.00e+00 a 0 0 0 0 70 58.301 39.417 1 T 1.534e+07 0.00e+00 a 0 0 0 0 71 58.282 41.295 1 T 1.462e+07 0.00e+00 a 0 0 0 0 73 54.676 47.602 1 T 3.445e+07 0.00e+00 a 0 0 0 0 74 53.868 46.832 1 T 2.174e+07 0.00e+00 a 0 0 0 0 75 54.958 45.768 1 T 2.595e+07 0.00e+00 a 0 0 0 0 76 53.546 45.249 1 T 3.817e+07 0.00e+00 a 0 0 0 0 77 55.487 46.616 1 T 2.280e+07 0.00e+00 a 0 0 0 0 78 56.301 45.951 1 T 2.415e+07 0.00e+00 a 0 0 0 0 79 57.404 46.134 1 T 3.430e+07 0.00e+00 a 0 0 0 0 80 57.421 44.512 1 T 4.578e+07 0.00e+00 a 0 0 0 0 81 51.350 42.616 1 T 2.941e+07 0.00e+00 a 0 0 0 0 82 51.942 42.699 1 T 2.423e+07 0.00e+00 a 0 0 0 0 83 52.156 46.081 1 T 7.418e+07 0.00e+00 a 0 0 0 0 85 51.322 46.955 1 T 7.803e+07 0.00e+00 a 0 0 0 0 86 51.298 47.000 1 T 7.796e+07 0.00e+00 a 0 0 0 0 87 51.122 45.440 1 T 1.299e+08 0.00e+00 a 0 0 0 0 88 47.565 54.684 1 T 4.224e+07 0.00e+00 a 0 0 0 0 90 47.198 53.527 1 T 1.886e+07 0.00e+00 a 0 0 0 0 91 46.592 53.923 1 T 1.898e+07 0.00e+00 a 0 0 0 0 92 45.386 32.435 1 T 3.584e+07 0.00e+00 a 0 0 0 0 93 46.035 32.625 1 T 2.686e+07 0.00e+00 a 0 0 0 0 94 45.297 33.551 1 T 1.528e+07 0.00e+00 a 0 0 0 0 96 34.062 29.178 1 T 2.148e+07 0.00e+00 a 0 0 0 0 97 28.940 33.784 1 T 2.063e+07 0.00e+00 a 0 0 0 0 98 28.922 33.700 1 T 2.073e+07 0.00e+00 a 0 0 0 0 99 28.194 33.177 1 T 2.410e+07 0.00e+00 a 0 0 0 0 100 23.984 33.047 1 T 1.977e+07 0.00e+00 a 0 0 0 0 101 33.614 23.498 1 T 1.436e+07 0.00e+00 a 0 0 0 0 103 22.697 46.464 1 T 1.566e+07 0.00e+00 a 0 0 0 0 104 22.693 46.397 1 T 1.555e+07 0.00e+00 a 0 0 0 0 105 22.760 44.614 1 T 3.049e+07 0.00e+00 a 0 0 0 0 106 32.542 46.205 1 T 2.726e+07 0.00e+00 a 0 0 0 0 107 32.329 45.364 1 T 2.631e+07 0.00e+00 a 0 0 0 0 108 33.744 45.475 1 T 1.791e+07 0.00e+00 a 0 0 0 0 111 35.745 46.936 1 T 1.878e+07 0.00e+00 a 0 0 0 0 112 35.703 46.842 1 T 1.902e+07 0.00e+00 a 0 0 0 0 113 39.863 51.181 1 T 2.035e+07 0.00e+00 a 0 0 0 0 114 39.307 52.610 1 T 1.737e+07 0.00e+00 a 0 0 0 0 115 52.904 40.372 1 T 1.521e+07 0.00e+00 a 0 0 0 0 116 55.589 37.456 1 T 1.820e+07 0.00e+00 a 0 0 0 0 117 33.491 58.877 1 T 3.981e+07 0.00e+00 a 0 0 0 0 118 31.273 56.636 1 T 1.830e+07 0.00e+00 a 0 0 0 0 119 31.061 56.932 1 T 1.901e+07 0.00e+00 a 0 0 0 0 120 38.622 56.234 1 T 1.894e+07 0.00e+00 a 0 0 0 0 121 38.613 56.181 1 T 1.861e+07 0.00e+00 a 0 0 0 0 122 37.079 56.774 1 T 1.852e+07 0.00e+00 a 0 0 0 0 123 38.110 55.367 1 T 1.547e+07 0.00e+00 a 0 0 0 0 124 42.346 55.331 1 T 1.722e+07 0.00e+00 a 0 0 0 0 125 44.528 57.389 1 T 6.932e+07 0.00e+00 a 0 0 0 0 126 45.966 56.567 1 T 2.483e+07 0.00e+00 a 0 0 0 0 127 46.069 54.937 1 T 3.294e+07 0.00e+00 a 0 0 0 0 128 45.352 53.693 1 T 4.128e+07 0.00e+00 a 0 0 0 0 129 46.631 51.554 1 T 7.983e+07 0.00e+00 a 0 0 0 0 130 45.483 51.106 1 T 1.387e+08 0.00e+00 a 0 0 0 0 131 42.640 45.512 1 T 3.846e+07 0.00e+00 a 0 0 0 0 132 45.846 42.625 1 T 4.554e+07 0.00e+00 a 0 0 0 0 133 23.914 49.744 1 T 2.670e+07 0.00e+00 a 0 0 0 0 134 23.928 51.080 1 T 3.220e+07 0.00e+00 a 0 0 0 0 136 19.429 51.289 1 T 2.631e+07 0.00e+00 a 0 0 0 0 137 63.053 53.404 1 T 1.703e+07 0.00e+00 a 0 0 0 0 138 53.355 63.599 1 T 1.571e+07 0.00e+00 a 0 0 0 0 139 71.214 44.529 1 T 1.464e+07 0.00e+00 a 0 0 0 0 140 69.832 46.082 1 T 2.319e+07 0.00e+00 a 0 0 0 0 141 70.889 47.875 1 T 1.615e+07 0.00e+00 a 0 0 0 0 142 71.341 49.938 1 T 1.448e+07 0.00e+00 a 0 0 0 0 143 71.379 51.158 1 T 1.654e+07 0.00e+00 a 0 0 0 0 144 51.148 71.461 1 T 1.726e+07 0.00e+00 a 0 0 0 0 145 52.262 73.500 1 T 1.813e+07 0.00e+00 a 0 0 0 0 146 28.449 64.534 1 T 1.518e+07 0.00e+00 a 0 0 0 0 147 64.104 28.764 1 T 1.515e+07 0.00e+00 a 0 0 0 0 148 69.084 22.671 1 T 2.076e+07 0.00e+00 a 0 0 0 0 149 22.894 69.356 1 T 1.789e+07 0.00e+00 a 0 0 0 0 150 21.965 57.988 1 T 1.551e+07 0.00e+00 a 0 0 0 0 151 21.955 57.925 1 T 1.521e+07 0.00e+00 a 0 0 0 0 152 23.494 58.122 1 T 1.604e+07 0.00e+00 a 0 0 0 0 153 25.234 51.122 1 T 1.535e+07 0.00e+00 a 0 0 0 0 154 59.969 36.973 1 T 1.281e+07 0.00e+00 a 0 0 0 0 ; loop_ _Spectral_dim.ID _Spectral_dim.Axis_code _Spectral_dim.Spectrometer_frequency _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Under_sampling_type _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Value_first_point _Spectral_dim.Absolute_peak_positions _Spectral_dim.Acquisition _Spectral_dim.Center_frequency_offset _Spectral_dim.Encoding_code _Spectral_dim.Encoded_reduced_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 . . C 13 C . . 220 ppm . . . 95 . . 34088 10 2 . . C 13 C . . 220 ppm . . . 95 . . 34088 10 stop_ save_ save_spectral_peak_list_11 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_list_11 _Spectral_peak_list.Entry_ID 34088 _Spectral_peak_list.ID 11 _Spectral_peak_list.Sample_ID 4 _Spectral_peak_list.Sample_label $sample_4 _Spectral_peak_list.Sample_condition_list_ID 2 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_2 _Spectral_peak_list.Experiment_ID 7 _Spectral_peak_list.Experiment_name '2D 13C-13C DARR 400ms' _Spectral_peak_list.Experiment_class . _Spectral_peak_list.Experiment_type . _Spectral_peak_list.Number_of_spectral_dimensions 2 _Spectral_peak_list.Chemical_shift_list . _Spectral_peak_list.Assigned_chem_shift_list_ID . _Spectral_peak_list.Assigned_chem_shift_list_label . _Spectral_peak_list.Details ; Only the non-crowded areas in the aliphatic and methyl region were no intra-residual peaks are present were peak picked to avoid the generation of erroneous distance constraints based on weak unassigned intra-residual peaks. ; _Spectral_peak_list.Text_data_format text _Spectral_peak_list.Text_data ; # Number of dimensions 2 # INAME 1 C # INAME 2 c 1 62.438 59.259 1 T 4.600e+07 0.00e+00 a 0 0 0 0 2 64.835 61.953 1 T 4.137e+07 0.00e+00 a 0 0 0 0 3 65.834 62.908 1 T 2.680e+07 0.00e+00 a 0 0 0 0 4 67.443 62.503 1 T 2.263e+07 0.00e+00 a 0 0 0 0 5 62.962 65.723 1 T 3.385e+07 0.00e+00 a 0 0 0 0 6 67.860 59.792 1 T 1.908e+07 0.00e+00 a 0 0 0 0 7 67.597 54.328 1 T 6.034e+07 0.00e+00 a 0 0 0 0 8 72.426 58.236 1 T 3.121e+07 0.00e+00 a 0 0 0 0 9 71.496 58.153 1 T 2.642e+07 0.00e+00 a 0 0 0 0 11 71.522 56.918 1 T 2.561e+07 0.00e+00 a 0 0 0 0 12 73.629 56.376 1 T 1.889e+07 0.00e+00 a 0 0 0 0 13 72.582 54.936 1 T 2.702e+07 0.00e+00 a 0 0 0 0 14 72.370 54.211 1 T 1.877e+07 0.00e+00 a 0 0 0 0 15 70.188 53.886 1 T 5.095e+07 0.00e+00 a 0 0 0 0 16 70.235 52.736 1 T 2.161e+07 0.00e+00 a 0 0 0 0 17 65.787 55.640 1 T 3.518e+07 0.00e+00 a 0 0 0 0 18 66.330 54.226 1 T 2.265e+07 0.00e+00 a 0 0 0 0 19 54.330 67.487 1 T 3.546e+07 0.00e+00 a 0 0 0 0 20 56.348 60.056 1 T 7.369e+07 0.00e+00 a 0 0 0 0 21 60.143 56.272 1 T 7.930e+07 0.00e+00 a 0 0 0 0 22 54.043 62.908 1 T 3.461e+07 0.00e+00 a 0 0 0 0 23 70.982 56.092 1 T 1.970e+07 0.00e+00 a 0 0 0 0 24 70.193 56.155 1 T 5.266e+07 0.00e+00 a 0 0 0 0 25 69.280 55.608 1 T 1.839e+07 0.00e+00 a 0 0 0 0 26 55.792 69.132 1 T 2.522e+07 0.00e+00 a 0 0 0 0 27 56.293 70.080 1 T 3.872e+07 0.00e+00 a 0 0 0 0 28 56.433 70.938 1 T 2.356e+07 0.00e+00 a 0 0 0 0 29 56.971 71.298 1 T 2.638e+07 0.00e+00 a 0 0 0 0 30 58.423 72.383 1 T 2.013e+07 0.00e+00 a 0 0 0 0 31 54.929 72.580 1 T 2.756e+07 0.00e+00 a 0 0 0 0 32 53.412 72.259 1 T 2.193e+07 0.00e+00 a 0 0 0 0 33 54.059 70.129 1 T 2.060e+07 0.00e+00 a 0 0 0 0 34 71.318 44.400 1 T 2.115e+07 0.00e+00 a 0 0 0 0 35 72.207 41.165 1 T 2.385e+07 0.00e+00 a 0 0 0 0 36 71.519 41.759 1 T 1.552e+07 0.00e+00 a 0 0 0 0 37 73.652 42.609 1 T 2.170e+07 0.00e+00 a 0 0 0 0 38 73.426 39.698 1 T 1.656e+07 0.00e+00 a 0 0 0 0 39 69.535 39.843 1 T 1.642e+07 0.00e+00 a 0 0 0 0 40 66.622 44.950 1 T 1.596e+07 0.00e+00 a 0 0 0 0 41 66.349 44.161 1 T 1.987e+07 0.00e+00 a 0 0 0 0 42 65.845 44.717 1 T 1.911e+07 0.00e+00 a 0 0 0 0 43 63.437 44.860 1 T 1.946e+07 0.00e+00 a 0 0 0 0 44 62.879 45.100 1 T 1.841e+07 0.00e+00 a 0 0 0 0 45 62.378 41.936 1 T 2.793e+07 0.00e+00 a 0 0 0 0 46 62.573 37.913 1 T 2.004e+07 0.00e+00 a 0 0 0 0 47 64.715 37.046 1 T 2.375e+07 0.00e+00 a 0 0 0 0 48 65.831 37.488 1 T 2.431e+07 0.00e+00 a 0 0 0 0 49 67.644 35.138 1 T 2.089e+07 0.00e+00 a 0 0 0 0 50 67.600 36.239 1 T 2.078e+07 0.00e+00 a 0 0 0 0 51 67.446 32.667 1 T 2.291e+07 0.00e+00 a 0 0 0 0 52 67.387 33.356 1 T 1.772e+07 0.00e+00 a 0 0 0 0 53 71.470 33.174 1 T 4.039e+07 0.00e+00 a 0 0 0 0 54 71.484 32.416 1 T 1.843e+07 0.00e+00 a 0 0 0 0 55 70.238 36.955 1 T 5.736e+07 0.00e+00 a 0 0 0 0 56 69.224 37.459 1 T 1.832e+07 0.00e+00 a 0 0 0 0 57 70.200 36.542 1 T 3.947e+07 0.00e+00 a 0 0 0 0 58 71.482 28.178 1 T 5.836e+07 0.00e+00 a 0 0 0 0 59 70.869 31.230 1 T 2.774e+07 0.00e+00 a 0 0 0 0 60 70.306 29.904 1 T 2.372e+07 0.00e+00 a 0 0 0 0 61 70.245 30.966 1 T 1.649e+07 0.00e+00 a 0 0 0 0 63 67.705 24.618 1 T 3.308e+07 0.00e+00 a 0 0 0 0 64 67.656 27.042 1 T 1.573e+07 0.00e+00 a 0 0 0 0 65 59.509 33.121 1 T 2.659e+07 0.00e+00 a 0 0 0 0 66 60.096 31.257 1 T 2.025e+07 0.00e+00 a 0 0 0 0 67 57.452 24.252 1 T 2.268e+07 0.00e+00 a 0 0 0 0 68 56.328 20.704 1 T 1.881e+07 0.00e+00 a 0 0 0 0 69 53.967 19.163 1 T 2.348e+07 0.00e+00 a 0 0 0 0 70 56.832 18.294 1 T 2.183e+07 0.00e+00 a 0 0 0 0 71 55.111 16.969 1 T 3.088e+07 0.00e+00 a 0 0 0 0 72 57.298 17.211 1 T 2.427e+07 0.00e+00 a 0 0 0 0 73 56.850 14.285 1 T 2.162e+07 0.00e+00 a 0 0 0 0 74 50.147 15.381 1 T 1.795e+07 0.00e+00 a 0 0 0 0 75 69.955 14.445 1 T 3.262e+07 0.00e+00 a 0 0 0 0 76 62.529 56.872 1 T 2.976e+07 0.00e+00 a 0 0 0 0 77 62.781 58.317 1 T 2.700e+07 0.00e+00 a 0 0 0 0 78 59.408 62.325 1 T 2.722e+07 0.00e+00 a 0 0 0 0 79 62.474 55.733 1 T 2.372e+07 0.00e+00 a 0 0 0 0 80 62.469 54.871 1 T 2.342e+07 0.00e+00 a 0 0 0 0 81 63.614 55.417 1 T 1.849e+07 0.00e+00 a 0 0 0 0 82 64.630 55.145 1 T 2.685e+07 0.00e+00 a 0 0 0 0 83 64.376 54.740 1 T 2.829e+07 0.00e+00 a 0 0 0 0 84 62.908 54.021 1 T 4.116e+07 0.00e+00 a 0 0 0 0 85 63.643 53.954 1 T 3.218e+07 0.00e+00 a 0 0 0 0 86 63.542 53.260 1 T 2.968e+07 0.00e+00 a 0 0 0 0 87 64.686 52.679 1 T 1.920e+07 0.00e+00 a 0 0 0 0 88 62.402 52.268 1 T 4.404e+07 0.00e+00 a 0 0 0 0 89 59.453 52.749 1 T 4.109e+07 0.00e+00 a 0 0 0 0 90 60.258 51.132 1 T 2.738e+07 0.00e+00 a 0 0 0 0 91 60.078 53.878 1 T 4.145e+07 0.00e+00 a 0 0 0 0 92 59.653 55.293 1 T 1.868e+07 0.00e+00 a 0 0 0 0 93 53.959 59.979 1 T 2.800e+07 0.00e+00 a 0 0 0 0 96 58.113 52.782 1 T 3.979e+07 0.00e+00 a 0 0 0 0 97 52.637 57.980 1 T 3.111e+07 0.00e+00 a 0 0 0 0 98 52.813 59.380 1 T 4.188e+07 0.00e+00 a 0 0 0 0 99 58.235 53.787 1 T 3.718e+07 0.00e+00 a 0 0 0 0 100 53.521 57.681 1 T 2.087e+07 0.00e+00 a 0 0 0 0 101 53.857 58.352 1 T 1.663e+07 0.00e+00 a 0 0 0 0 104 52.439 62.380 1 T 2.483e+07 0.00e+00 a 0 0 0 0 106 51.232 60.131 1 T 1.833e+07 0.00e+00 a 0 0 0 0 107 53.300 63.500 1 T 1.892e+07 0.00e+00 a 0 0 0 0 108 54.121 63.479 1 T 2.741e+07 0.00e+00 a 0 0 0 0 109 55.455 63.560 1 T 2.208e+07 0.00e+00 a 0 0 0 0 110 55.027 62.580 1 T 2.462e+07 0.00e+00 a 0 0 0 0 111 55.704 65.674 1 T 2.187e+07 0.00e+00 a 0 0 0 0 112 59.479 39.127 1 T 2.697e+07 0.00e+00 a 0 0 0 0 113 60.147 36.954 1 T 5.303e+07 0.00e+00 a 0 0 0 0 114 60.046 36.367 1 T 5.117e+07 0.00e+00 a 0 0 0 0 115 60.849 36.112 1 T 1.803e+07 0.00e+00 a 0 0 0 0 117 61.361 35.979 1 T 1.987e+07 0.00e+00 a 0 0 0 0 118 62.444 35.541 1 T 1.971e+07 0.00e+00 a 0 0 0 0 119 58.332 27.156 1 T 1.952e+07 0.00e+00 a 0 0 0 0 120 58.203 26.321 1 T 3.665e+07 0.00e+00 a 0 0 0 0 121 57.586 29.439 1 T 2.634e+07 0.00e+00 a 0 0 0 0 122 56.027 23.978 1 T 2.810e+07 0.00e+00 a 0 0 0 0 123 55.289 24.504 1 T 2.515e+07 0.00e+00 a 0 0 0 0 124 55.057 24.083 1 T 2.839e+07 0.00e+00 a 0 0 0 0 125 54.356 23.896 1 T 2.395e+07 0.00e+00 a 0 0 0 0 126 53.288 23.894 1 T 4.624e+07 0.00e+00 a 0 0 0 0 127 52.632 29.821 1 T 3.134e+07 0.00e+00 a 0 0 0 0 128 52.343 28.754 1 T 3.488e+07 0.00e+00 a 0 0 0 0 129 52.420 27.342 1 T 2.108e+07 0.00e+00 a 0 0 0 0 131 52.437 35.928 1 T 2.897e+07 0.00e+00 a 0 0 0 0 132 52.509 34.974 1 T 2.539e+07 0.00e+00 a 0 0 0 0 133 52.502 33.984 1 T 4.099e+07 0.00e+00 a 0 0 0 0 134 51.748 40.682 1 T 2.114e+07 0.00e+00 a 0 0 0 0 135 51.649 39.525 1 T 2.237e+07 0.00e+00 a 0 0 0 0 136 52.616 37.093 1 T 3.300e+07 0.00e+00 a 0 0 0 0 137 52.465 37.365 1 T 3.602e+07 0.00e+00 a 0 0 0 0 138 54.358 46.670 1 T 2.589e+07 0.00e+00 a 0 0 0 0 139 54.692 46.041 1 T 2.569e+07 0.00e+00 a 0 0 0 0 140 56.747 44.933 1 T 1.759e+07 0.00e+00 a 0 0 0 0 141 42.774 24.117 1 T 4.346e+07 0.00e+00 a 0 0 0 0 142 39.780 24.070 1 T 2.723e+07 0.00e+00 a 0 0 0 0 143 39.020 24.190 1 T 1.700e+07 0.00e+00 a 0 0 0 0 144 37.946 24.503 1 T 2.199e+07 0.00e+00 a 0 0 0 0 145 37.721 23.943 1 T 3.630e+07 0.00e+00 a 0 0 0 0 146 37.514 22.729 1 T 1.852e+07 0.00e+00 a 0 0 0 0 147 42.034 18.321 1 T 2.335e+07 0.00e+00 a 0 0 0 0 148 44.691 15.099 1 T 1.711e+07 0.00e+00 a 0 0 0 0 149 24.201 14.526 1 T 1.744e+07 0.00e+00 a 0 0 0 0 150 22.842 14.547 1 T 2.364e+07 0.00e+00 a 0 0 0 0 151 22.304 19.537 1 T 2.552e+07 0.00e+00 a 0 0 0 0 152 24.794 20.992 1 T 1.793e+07 0.00e+00 a 0 0 0 0 153 24.239 20.704 1 T 2.285e+07 0.00e+00 a 0 0 0 0 154 24.495 20.102 1 T 1.793e+07 0.00e+00 a 0 0 0 0 155 28.416 23.415 1 T 1.985e+07 0.00e+00 a 0 0 0 0 156 28.373 24.065 1 T 4.698e+07 0.00e+00 a 0 0 0 0 157 28.350 24.541 1 T 2.583e+07 0.00e+00 a 0 0 0 0 158 23.970 28.349 1 T 2.629e+07 0.00e+00 a 0 0 0 0 159 33.231 23.893 1 T 2.596e+07 0.00e+00 a 0 0 0 0 160 32.659 23.534 1 T 1.776e+07 0.00e+00 a 0 0 0 0 161 32.539 23.978 1 T 2.612e+07 0.00e+00 a 0 0 0 0 162 34.179 17.219 1 T 2.094e+07 0.00e+00 a 0 0 0 0 163 33.207 17.205 1 T 3.216e+07 0.00e+00 a 0 0 0 0 164 33.521 17.869 1 T 1.762e+07 0.00e+00 a 0 0 0 0 165 39.681 16.163 1 T 1.647e+07 0.00e+00 a 0 0 0 0 166 64.563 60.680 1 T 2.181e+07 0.00e+00 a 0 0 0 0 167 60.767 69.557 1 T 1.967e+07 0.00e+00 a 0 0 0 0 168 59.425 70.343 1 T 4.400e+07 0.00e+00 a 0 0 0 0 169 61.350 72.945 1 T 2.258e+07 0.00e+00 a 0 0 0 0 170 61.351 72.032 1 T 1.957e+07 0.00e+00 a 0 0 0 0 171 72.313 60.641 1 T 1.904e+07 0.00e+00 a 0 0 0 0 172 72.074 60.900 1 T 2.143e+07 0.00e+00 a 0 0 0 0 173 72.563 61.786 1 T 2.399e+07 0.00e+00 a 0 0 0 0 174 69.322 62.866 1 T 3.202e+07 0.00e+00 a 0 0 0 0 175 69.977 65.705 1 T 1.890e+07 0.00e+00 a 0 0 0 0 176 70.745 67.333 1 T 1.820e+07 0.00e+00 a 0 0 0 0 179 66.818 52.635 1 T 1.793e+07 0.00e+00 a 0 0 0 0 182 69.206 60.669 1 T 1.846e+07 0.00e+00 a 0 0 0 0 183 70.330 59.256 1 T 6.085e+07 0.00e+00 a 0 0 0 0 184 60.215 35.571 1 T 2.271e+07 0.00e+00 a 0 0 0 0 185 41.620 36.228 1 T 2.172e+07 0.00e+00 a 0 0 0 0 186 42.091 36.591 1 T 2.043e+07 0.00e+00 a 0 0 0 0 188 45.492 34.829 1 T 2.025e+07 0.00e+00 a 0 0 0 0 189 39.364 42.872 1 T 2.727e+07 0.00e+00 a 0 0 0 0 190 45.111 39.090 1 T 1.774e+07 0.00e+00 a 0 0 0 0 191 44.993 38.676 1 T 2.487e+07 0.00e+00 a 0 0 0 0 192 44.967 38.352 1 T 2.324e+07 0.00e+00 a 0 0 0 0 193 44.692 37.123 1 T 2.205e+07 0.00e+00 a 0 0 0 0 194 46.846 28.382 1 T 1.992e+07 0.00e+00 a 0 0 0 0 195 45.111 28.210 1 T 3.312e+07 0.00e+00 a 0 0 0 0 196 28.230 45.185 1 T 2.318e+07 0.00e+00 a 0 0 0 0 197 39.676 29.847 1 T 2.157e+07 0.00e+00 a 0 0 0 0 198 28.324 44.829 1 T 2.085e+07 0.00e+00 a 0 0 0 0 199 24.123 42.599 1 T 3.950e+07 0.00e+00 a 0 0 0 0 200 24.145 39.633 1 T 2.331e+07 0.00e+00 a 0 0 0 0 201 24.187 37.662 1 T 3.484e+07 0.00e+00 a 0 0 0 0 202 24.223 36.979 1 T 2.132e+07 0.00e+00 a 0 0 0 0 203 24.702 34.951 1 T 1.841e+07 0.00e+00 a 0 0 0 0 204 55.133 30.153 1 T 2.648e+07 0.00e+00 a 0 0 0 0 205 55.083 30.300 1 T 2.697e+07 0.00e+00 a 0 0 0 0 206 55.437 28.488 1 T 4.090e+07 0.00e+00 a 0 0 0 0 207 59.434 28.270 1 T 4.485e+07 0.00e+00 a 0 0 0 0 208 47.283 21.737 1 T 1.796e+07 0.00e+00 a 0 0 0 0 209 42.529 34.218 1 T 1.822e+07 0.00e+00 a 0 0 0 0 210 42.848 33.776 1 T 1.912e+07 0.00e+00 a 0 0 0 0 211 42.556 33.088 1 T 1.929e+07 0.00e+00 a 0 0 0 0 214 42.735 35.694 1 T 2.507e+07 0.00e+00 a 0 0 0 0 215 34.424 23.348 1 T 2.780e+07 0.00e+00 a 0 0 0 0 218 60.203 42.811 1 T 2.797e+07 0.00e+00 a 0 0 0 0 219 42.765 60.133 1 T 2.587e+07 0.00e+00 a 0 0 0 0 220 37.617 62.940 1 T 2.184e+07 0.00e+00 a 0 0 0 0 221 35.985 60.847 1 T 2.099e+07 0.00e+00 a 0 0 0 0 222 38.030 63.491 1 T 1.881e+07 0.00e+00 a 0 0 0 0 223 33.065 59.322 1 T 2.647e+07 0.00e+00 a 0 0 0 0 224 31.836 58.931 1 T 2.120e+07 0.00e+00 a 0 0 0 0 225 31.111 60.101 1 T 2.740e+07 0.00e+00 a 0 0 0 0 226 42.092 71.542 1 T 2.714e+07 0.00e+00 a 0 0 0 0 227 42.707 70.849 1 T 1.971e+07 0.00e+00 a 0 0 0 0 228 37.544 69.680 1 T 2.426e+07 0.00e+00 a 0 0 0 0 229 37.559 69.275 1 T 3.111e+07 0.00e+00 a 0 0 0 0 230 37.088 70.178 1 T 6.842e+07 0.00e+00 a 0 0 0 0 231 33.174 71.451 1 T 2.725e+07 0.00e+00 a 0 0 0 0 232 32.454 71.467 1 T 1.679e+07 0.00e+00 a 0 0 0 0 233 28.319 71.394 1 T 6.854e+07 0.00e+00 a 0 0 0 0 234 29.989 70.356 1 T 3.385e+07 0.00e+00 a 0 0 0 0 235 64.704 29.857 1 T 2.625e+07 0.00e+00 a 0 0 0 0 236 29.934 64.581 1 T 1.594e+07 0.00e+00 a 0 0 0 0 237 28.253 60.875 1 T 2.454e+07 0.00e+00 a 0 0 0 0 238 28.306 59.386 1 T 4.147e+07 0.00e+00 a 0 0 0 0 239 28.395 55.367 1 T 2.210e+07 0.00e+00 a 0 0 0 0 240 29.959 52.777 1 T 2.888e+07 0.00e+00 a 0 0 0 0 241 29.190 52.378 1 T 2.885e+07 0.00e+00 a 0 0 0 0 242 27.156 52.365 1 T 2.589e+07 0.00e+00 a 0 0 0 0 243 24.356 57.499 1 T 3.653e+07 0.00e+00 a 0 0 0 0 244 24.287 56.060 1 T 2.066e+07 0.00e+00 a 0 0 0 0 245 24.257 56.649 1 T 2.142e+07 0.00e+00 a 0 0 0 0 246 24.211 55.053 1 T 3.316e+07 0.00e+00 a 0 0 0 0 247 24.152 54.433 1 T 3.418e+07 0.00e+00 a 0 0 0 0 248 24.004 53.244 1 T 6.336e+07 0.00e+00 a 0 0 0 0 249 18.375 56.933 1 T 3.145e+07 0.00e+00 a 0 0 0 0 250 17.244 65.651 1 T 1.842e+07 0.00e+00 a 0 0 0 0 251 16.942 67.944 1 T 1.650e+07 0.00e+00 a 0 0 0 0 252 68.102 16.966 1 T 1.492e+07 0.00e+00 a 0 0 0 0 253 67.229 18.377 1 T 1.574e+07 0.00e+00 a 0 0 0 0 254 65.699 16.654 1 T 1.598e+07 0.00e+00 a 0 0 0 0 256 37.628 65.689 1 T 3.390e+07 0.00e+00 a 0 0 0 0 257 45.196 62.875 1 T 1.859e+07 0.00e+00 a 0 0 0 0 258 46.274 66.778 1 T 1.505e+07 0.00e+00 a 0 0 0 0 259 44.904 66.913 1 T 1.496e+07 0.00e+00 a 0 0 0 0 260 43.618 66.670 1 T 1.583e+07 0.00e+00 a 0 0 0 0 261 42.185 62.345 1 T 1.975e+07 0.00e+00 a 0 0 0 0 262 42.100 62.384 1 T 1.975e+07 0.00e+00 a 0 0 0 0 263 41.976 62.444 1 T 1.995e+07 0.00e+00 a 0 0 0 0 264 68.173 13.863 1 T 1.843e+07 0.00e+00 a 0 0 0 0 265 20.673 68.585 1 T 1.921e+07 0.00e+00 a 0 0 0 0 266 37.184 52.789 1 T 5.816e+07 0.00e+00 a 0 0 0 0 267 33.955 52.443 1 T 5.192e+07 0.00e+00 a 0 0 0 0 268 35.177 52.044 1 T 2.210e+07 0.00e+00 a 0 0 0 0 269 24.586 67.393 1 T 2.047e+07 0.00e+00 a 0 0 0 0 270 26.382 58.197 1 T 2.953e+07 0.00e+00 a 0 0 0 0 271 37.114 42.815 1 T 2.214e+07 0.00e+00 a 0 0 0 0 272 37.103 42.859 1 T 2.217e+07 0.00e+00 a 0 0 0 0 273 36.378 41.494 1 T 2.055e+07 0.00e+00 a 0 0 0 0 274 42.804 37.066 1 T 3.445e+07 0.00e+00 a 0 0 0 0 275 66.428 58.772 1 T 2.353e+07 0.00e+00 a 0 0 0 0 276 58.767 66.127 1 T 1.881e+07 0.00e+00 a 0 0 0 0 277 55.320 51.075 1 T 3.542e+07 0.00e+00 a 0 0 0 0 278 51.228 55.206 1 T 2.156e+07 0.00e+00 a 0 0 0 0 279 24.581 71.433 1 T 2.715e+07 0.00e+00 a 0 0 0 0 280 24.585 62.823 1 T 2.547e+07 0.00e+00 a 0 0 0 0 281 71.426 24.561 1 T 1.809e+07 0.00e+00 a 0 0 0 0 282 36.342 59.923 1 T 4.500e+07 0.00e+00 a 0 0 0 0 283 36.318 52.396 1 T 3.091e+07 0.00e+00 a 0 0 0 0 284 14.531 39.374 1 T 1.818e+07 0.00e+00 a 0 0 0 0 285 62.555 67.422 1 T 1.670e+07 0.00e+00 a 0 0 0 0 286 22.468 57.983 1 T 1.830e+07 0.00e+00 a 0 0 0 0 287 22.412 56.431 1 T 1.865e+07 0.00e+00 a 0 0 0 0 288 22.415 56.377 1 T 1.858e+07 0.00e+00 a 0 0 0 0 289 14.531 69.767 1 T 2.843e+07 0.00e+00 a 0 0 0 0 290 62.590 32.145 1 T 2.906e+07 0.00e+00 a 0 0 0 0 ; loop_ _Spectral_dim.ID _Spectral_dim.Axis_code _Spectral_dim.Spectrometer_frequency _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Under_sampling_type _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Value_first_point _Spectral_dim.Absolute_peak_positions _Spectral_dim.Acquisition _Spectral_dim.Center_frequency_offset _Spectral_dim.Encoding_code _Spectral_dim.Encoded_reduced_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 . . C 13 C . . 220 ppm . . . 95 . . 34088 11 2 . . C 13 C . . 220 ppm . . . 95 . . 34088 11 stop_ save_ save_spectral_peak_list_12 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_list_12 _Spectral_peak_list.Entry_ID 34088 _Spectral_peak_list.ID 12 _Spectral_peak_list.Sample_ID 3 _Spectral_peak_list.Sample_label $sample_3 _Spectral_peak_list.Sample_condition_list_ID 2 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_2 _Spectral_peak_list.Experiment_ID 6 _Spectral_peak_list.Experiment_name '2D 13C-13C DARR 400ms' _Spectral_peak_list.Experiment_class . _Spectral_peak_list.Experiment_type . _Spectral_peak_list.Number_of_spectral_dimensions 2 _Spectral_peak_list.Chemical_shift_list . _Spectral_peak_list.Assigned_chem_shift_list_ID . _Spectral_peak_list.Assigned_chem_shift_list_label . _Spectral_peak_list.Details ; Only the non-crowded areas in the aliphatic and methyl region were no intra-residual peaks are present were peak picked to avoid the generation of erroneous distance constraints based on weak unassigned intra-residual peaks. ; _Spectral_peak_list.Text_data_format text _Spectral_peak_list.Text_data ; # Number of dimensions 2 # INAME 1 C # INAME 2 c 1 63.455 50.007 1 T 1.955e+07 0.00e+00 a 0 0 0 0 2 62.838 50.461 1 T 2.748e+07 0.00e+00 a 0 0 0 0 3 64.547 51.261 1 T 1.420e+07 0.00e+00 a 0 0 0 0 4 64.557 50.389 1 T 1.169e+07 0.00e+00 a 0 0 0 0 5 64.591 45.438 1 T 1.519e+07 0.00e+00 a 0 0 0 0 6 63.636 45.413 1 T 1.624e+07 0.00e+00 a 0 0 0 0 7 63.166 44.257 1 T 8.685e+06 0.00e+00 a 0 0 0 0 8 62.220 44.654 1 T 1.336e+07 0.00e+00 a 0 0 0 0 9 62.111 44.232 1 T 1.209e+07 0.00e+00 a 0 0 0 0 10 61.788 43.975 1 T 9.466e+06 0.00e+00 a 0 0 0 0 11 61.311 44.270 1 T 1.365e+07 0.00e+00 a 0 0 0 0 12 61.210 43.998 1 T 1.206e+07 0.00e+00 a 0 0 0 0 14 60.954 44.677 1 T 8.568e+06 0.00e+00 a 0 0 0 0 15 61.414 43.231 1 T 1.181e+07 0.00e+00 a 0 0 0 0 16 61.278 42.858 1 T 1.074e+07 0.00e+00 a 0 0 0 0 17 59.952 44.828 1 T 1.517e+07 0.00e+00 a 0 0 0 0 18 59.790 47.196 1 T 2.204e+07 0.00e+00 a 0 0 0 0 19 58.908 49.498 1 T 1.903e+07 0.00e+00 a 0 0 0 0 20 57.194 48.141 1 T 1.341e+07 0.00e+00 a 0 0 0 0 21 55.860 47.625 1 T 1.534e+07 0.00e+00 a 0 0 0 0 22 56.178 49.938 1 T 3.701e+07 0.00e+00 a 0 0 0 0 23 57.017 50.461 1 T 2.105e+07 0.00e+00 a 0 0 0 0 24 61.353 51.070 1 T 2.631e+07 0.00e+00 a 0 0 0 0 25 61.442 52.807 1 T 1.739e+07 0.00e+00 a 0 0 0 0 28 64.435 59.271 1 T 9.913e+06 0.00e+00 a 0 0 0 0 30 63.575 57.642 1 T 1.554e+07 0.00e+00 a 0 0 0 0 31 55.085 49.948 1 T 1.268e+07 0.00e+00 a 0 0 0 0 32 58.414 51.444 1 T 3.706e+07 0.00e+00 a 0 0 0 0 33 57.163 51.260 1 T 7.692e+07 0.00e+00 a 0 0 0 0 34 55.059 51.131 1 T 4.109e+07 0.00e+00 a 0 0 0 0 35 53.225 51.171 1 T 5.868e+07 0.00e+00 a 0 0 0 0 36 59.556 51.131 1 T 4.369e+07 0.00e+00 a 0 0 0 0 37 60.925 51.825 1 T 1.801e+07 0.00e+00 a 0 0 0 0 38 60.021 52.319 1 T 4.676e+07 0.00e+00 a 0 0 0 0 39 60.548 52.626 1 T 1.247e+07 0.00e+00 a 0 0 0 0 40 57.120 55.112 1 T 1.084e+08 0.00e+00 a 0 0 0 0 41 56.938 53.268 1 T 3.990e+07 0.00e+00 a 0 0 0 0 42 58.240 52.708 1 T 3.484e+07 0.00e+00 a 0 0 0 0 43 58.015 52.370 1 T 3.600e+07 0.00e+00 a 0 0 0 0 44 57.077 52.314 1 T 8.595e+07 0.00e+00 a 0 0 0 0 45 54.449 52.356 1 T 4.999e+07 0.00e+00 a 0 0 0 0 46 55.223 52.257 1 T 2.443e+07 0.00e+00 a 0 0 0 0 47 55.631 53.018 1 T 1.448e+07 0.00e+00 a 0 0 0 0 48 53.472 52.390 1 T 7.680e+07 0.00e+00 a 0 0 0 0 49 54.186 51.749 1 T 2.336e+07 0.00e+00 a 0 0 0 0 50 52.153 53.409 1 T 3.545e+07 0.00e+00 a 0 0 0 0 51 52.448 53.823 1 T 3.752e+07 0.00e+00 a 0 0 0 0 52 51.728 54.498 1 T 2.678e+07 0.00e+00 a 0 0 0 0 53 51.563 53.803 1 T 2.792e+07 0.00e+00 a 0 0 0 0 54 51.267 55.057 1 T 4.591e+07 0.00e+00 a 0 0 0 0 55 51.069 54.584 1 T 2.518e+07 0.00e+00 a 0 0 0 0 56 51.305 53.325 1 T 4.657e+07 0.00e+00 a 0 0 0 0 57 51.046 53.910 1 T 2.241e+07 0.00e+00 a 0 0 0 0 58 50.923 53.855 1 T 2.299e+07 0.00e+00 a 0 0 0 0 59 49.427 52.368 1 T 2.195e+07 0.00e+00 a 0 0 0 0 60 50.201 52.237 1 T 1.250e+07 0.00e+00 a 0 0 0 0 61 49.742 51.727 1 T 2.014e+07 0.00e+00 a 0 0 0 0 62 49.792 51.097 1 T 6.511e+07 0.00e+00 a 0 0 0 0 63 51.057 49.910 1 T 5.618e+07 0.00e+00 a 0 0 0 0 64 52.404 49.533 1 T 2.010e+07 0.00e+00 a 0 0 0 0 65 60.111 50.655 1 T 1.306e+07 0.00e+00 a 0 0 0 0 66 52.296 59.636 1 T 2.253e+07 0.00e+00 a 0 0 0 0 67 51.404 58.425 1 T 3.328e+07 0.00e+00 a 0 0 0 0 68 51.223 59.408 1 T 4.381e+07 0.00e+00 a 0 0 0 0 69 51.091 59.894 1 T 2.046e+07 0.00e+00 a 0 0 0 0 70 51.310 57.621 1 T 5.196e+07 0.00e+00 a 0 0 0 0 71 51.327 57.085 1 T 8.461e+07 0.00e+00 a 0 0 0 0 72 50.564 57.035 1 T 1.710e+07 0.00e+00 a 0 0 0 0 73 52.427 56.272 1 T 4.063e+07 0.00e+00 a 0 0 0 0 74 52.306 57.060 1 T 9.059e+07 0.00e+00 a 0 0 0 0 75 52.519 58.268 1 T 3.836e+07 0.00e+00 a 0 0 0 0 76 53.379 56.918 1 T 5.247e+07 0.00e+00 a 0 0 0 0 77 53.184 56.050 1 T 2.785e+07 0.00e+00 a 0 0 0 0 78 53.233 55.316 1 T 2.549e+07 0.00e+00 a 0 0 0 0 79 54.322 57.091 1 T 6.520e+07 0.00e+00 a 0 0 0 0 80 54.030 56.748 1 T 5.697e+07 0.00e+00 a 0 0 0 0 81 54.774 56.147 1 T 1.322e+08 0.00e+00 a 0 0 0 0 82 54.507 57.788 1 T 1.912e+07 0.00e+00 a 0 0 0 0 83 54.275 58.475 1 T 1.215e+07 0.00e+00 a 0 0 0 0 84 54.199 58.468 1 T 1.222e+07 0.00e+00 a 0 0 0 0 85 54.310 59.989 1 T 1.549e+07 0.00e+00 a 0 0 0 0 86 53.375 60.053 1 T 1.554e+07 0.00e+00 a 0 0 0 0 87 49.950 63.246 1 T 1.936e+07 0.00e+00 a 0 0 0 0 88 50.403 62.782 1 T 1.896e+07 0.00e+00 a 0 0 0 0 89 51.094 61.393 1 T 2.166e+07 0.00e+00 a 0 0 0 0 90 51.801 60.838 1 T 1.819e+07 0.00e+00 a 0 0 0 0 91 51.726 60.870 1 T 1.830e+07 0.00e+00 a 0 0 0 0 92 52.657 60.502 1 T 1.611e+07 0.00e+00 a 0 0 0 0 93 52.345 60.051 1 T 4.018e+07 0.00e+00 a 0 0 0 0 94 52.773 61.419 1 T 1.800e+07 0.00e+00 a 0 0 0 0 95 57.725 63.663 1 T 1.118e+07 0.00e+00 a 0 0 0 0 96 58.824 62.509 1 T 1.922e+07 0.00e+00 a 0 0 0 0 97 56.855 62.467 1 T 1.562e+07 0.00e+00 a 0 0 0 0 98 59.446 62.393 1 T 1.447e+07 0.00e+00 a 0 0 0 0 99 59.165 62.076 1 T 1.045e+07 0.00e+00 a 0 0 0 0 100 54.119 62.504 1 T 1.166e+07 0.00e+00 a 0 0 0 0 101 54.661 62.239 1 T 1.524e+07 0.00e+00 a 0 0 0 0 102 58.827 61.337 1 T 2.689e+07 0.00e+00 a 0 0 0 0 103 57.874 61.324 1 T 4.190e+07 0.00e+00 a 0 0 0 0 104 56.848 61.321 1 T 2.793e+07 0.00e+00 a 0 0 0 0 105 55.820 60.968 1 T 1.814e+07 0.00e+00 a 0 0 0 0 106 55.436 61.348 1 T 1.508e+07 0.00e+00 a 0 0 0 0 107 54.703 60.944 1 T 2.213e+07 0.00e+00 a 0 0 0 0 108 55.038 59.657 1 T 4.593e+07 0.00e+00 a 0 0 0 0 109 55.197 58.827 1 T 4.364e+07 0.00e+00 a 0 0 0 0 110 55.218 58.042 1 T 4.228e+07 0.00e+00 a 0 0 0 0 111 55.971 57.836 1 T 8.636e+07 0.00e+00 a 0 0 0 0 113 57.222 59.320 1 T 8.095e+07 0.00e+00 a 0 0 0 0 114 58.315 60.492 1 T 3.756e+07 0.00e+00 a 0 0 0 0 115 59.177 57.254 1 T 9.713e+07 0.00e+00 a 0 0 0 0 116 59.793 56.277 1 T 4.476e+07 0.00e+00 a 0 0 0 0 117 59.988 55.340 1 T 4.593e+07 0.00e+00 a 0 0 0 0 118 59.685 54.968 1 T 5.444e+07 0.00e+00 a 0 0 0 0 119 63.181 56.620 1 T 1.239e+07 0.00e+00 a 0 0 0 0 120 62.765 56.313 1 T 1.035e+07 0.00e+00 a 0 0 0 0 121 62.630 59.324 1 T 1.189e+07 0.00e+00 a 0 0 0 0 122 62.520 59.693 1 T 1.577e+07 0.00e+00 a 0 0 0 0 123 62.499 58.775 1 T 2.599e+07 0.00e+00 a 0 0 0 0 124 62.513 56.993 1 T 2.378e+07 0.00e+00 a 0 0 0 0 125 62.426 57.779 1 T 1.437e+07 0.00e+00 a 0 0 0 0 126 61.467 57.294 1 T 2.343e+07 0.00e+00 a 0 0 0 0 127 61.434 58.834 1 T 3.179e+07 0.00e+00 a 0 0 0 0 128 61.410 57.207 1 T 2.374e+07 0.00e+00 a 0 0 0 0 129 61.292 57.838 1 T 4.429e+07 0.00e+00 a 0 0 0 0 130 61.259 59.399 1 T 3.435e+07 0.00e+00 a 0 0 0 0 131 61.262 55.286 1 T 1.804e+07 0.00e+00 a 0 0 0 0 132 61.204 56.821 1 T 3.254e+07 0.00e+00 a 0 0 0 0 133 61.031 55.860 1 T 2.292e+07 0.00e+00 a 0 0 0 0 134 60.991 54.655 1 T 2.923e+07 0.00e+00 a 0 0 0 0 135 64.661 35.461 1 T 9.662e+06 0.00e+00 a 0 0 0 0 137 57.826 35.910 1 T 2.566e+07 0.00e+00 a 0 0 0 0 138 57.045 36.132 1 T 2.117e+07 0.00e+00 a 0 0 0 0 139 58.265 37.179 1 T 3.592e+07 0.00e+00 a 0 0 0 0 140 57.291 37.208 1 T 3.638e+07 0.00e+00 a 0 0 0 0 141 57.192 33.180 1 T 1.833e+07 0.00e+00 a 0 0 0 0 142 54.555 33.428 1 T 1.315e+07 0.00e+00 a 0 0 0 0 143 54.279 33.529 1 T 1.480e+07 0.00e+00 a 0 0 0 0 144 54.314 32.938 1 T 1.499e+07 0.00e+00 a 0 0 0 0 145 54.123 33.623 1 T 1.530e+07 0.00e+00 a 0 0 0 0 146 59.579 43.870 1 T 2.066e+07 0.00e+00 a 0 0 0 0 148 57.153 42.535 1 T 2.120e+07 0.00e+00 a 0 0 0 0 150 56.702 42.397 1 T 2.047e+07 0.00e+00 a 0 0 0 0 151 56.382 42.752 1 T 2.391e+07 0.00e+00 a 0 0 0 0 152 58.041 43.625 1 T 1.120e+07 0.00e+00 a 0 0 0 0 153 57.851 42.957 1 T 1.648e+07 0.00e+00 a 0 0 0 0 154 59.647 46.158 1 T 6.600e+07 0.00e+00 a 0 0 0 0 155 58.843 45.734 1 T 1.420e+07 0.00e+00 a 0 0 0 0 156 58.310 46.146 1 T 2.852e+07 0.00e+00 a 0 0 0 0 157 58.135 47.192 1 T 1.339e+07 0.00e+00 a 0 0 0 0 158 58.442 46.689 1 T 9.302e+06 0.00e+00 a 0 0 0 0 159 57.746 45.392 1 T 3.197e+07 0.00e+00 a 0 0 0 0 160 57.214 46.631 1 T 4.278e+07 0.00e+00 a 0 0 0 0 161 56.971 47.054 1 T 3.356e+07 0.00e+00 a 0 0 0 0 162 56.975 46.084 1 T 6.694e+07 0.00e+00 a 0 0 0 0 163 58.245 44.760 1 T 3.352e+07 0.00e+00 a 0 0 0 0 164 58.105 45.021 1 T 3.639e+07 0.00e+00 a 0 0 0 0 165 56.832 44.654 1 T 6.381e+07 0.00e+00 a 0 0 0 0 166 53.354 46.131 1 T 1.684e+07 0.00e+00 a 0 0 0 0 167 53.407 47.176 1 T 9.863e+06 0.00e+00 a 0 0 0 0 168 53.348 47.169 1 T 9.917e+06 0.00e+00 a 0 0 0 0 169 53.527 44.269 1 T 1.478e+07 0.00e+00 a 0 0 0 0 170 55.090 45.910 1 T 4.179e+07 0.00e+00 a 0 0 0 0 171 54.300 45.400 1 T 1.872e+07 0.00e+00 a 0 0 0 0 172 54.190 45.969 1 T 1.803e+07 0.00e+00 a 0 0 0 0 173 54.022 45.185 1 T 2.130e+07 0.00e+00 a 0 0 0 0 174 54.536 44.049 1 T 2.594e+07 0.00e+00 a 0 0 0 0 175 55.013 43.313 1 T 1.342e+07 0.00e+00 a 0 0 0 0 176 55.218 44.788 1 T 3.162e+07 0.00e+00 a 0 0 0 0 177 56.037 43.521 1 T 1.282e+07 0.00e+00 a 0 0 0 0 178 54.393 42.701 1 T 1.432e+07 0.00e+00 a 0 0 0 0 179 54.686 49.560 1 T 1.057e+07 0.00e+00 a 0 0 0 0 180 54.288 47.083 1 T 2.467e+07 0.00e+00 a 0 0 0 0 181 54.749 47.727 1 T 1.781e+07 0.00e+00 a 0 0 0 0 182 55.253 47.052 1 T 1.264e+07 0.00e+00 a 0 0 0 0 183 51.730 42.296 1 T 4.173e+07 0.00e+00 a 0 0 0 0 184 51.126 42.692 1 T 2.012e+07 0.00e+00 a 0 0 0 0 185 50.469 42.392 1 T 2.588e+07 0.00e+00 a 0 0 0 0 186 52.962 42.413 1 T 1.479e+07 0.00e+00 a 0 0 0 0 187 52.470 39.241 1 T 1.148e+07 0.00e+00 a 0 0 0 0 188 48.249 34.663 1 T 1.268e+07 0.00e+00 a 0 0 0 0 189 50.455 34.777 1 T 1.941e+07 0.00e+00 a 0 0 0 0 190 50.014 34.668 1 T 1.812e+07 0.00e+00 a 0 0 0 0 191 51.053 35.451 1 T 2.264e+07 0.00e+00 a 0 0 0 0 192 52.256 33.588 1 T 1.152e+07 0.00e+00 a 0 0 0 0 193 54.728 34.807 1 T 1.739e+07 0.00e+00 a 0 0 0 0 194 54.985 35.640 1 T 1.312e+07 0.00e+00 a 0 0 0 0 195 54.686 36.114 1 T 4.172e+07 0.00e+00 a 0 0 0 0 196 55.853 35.835 1 T 9.569e+06 0.00e+00 a 0 0 0 0 197 55.247 36.212 1 T 1.914e+07 0.00e+00 a 0 0 0 0 198 53.365 26.685 1 T 1.333e+07 0.00e+00 a 0 0 0 0 199 52.907 27.891 1 T 1.199e+07 0.00e+00 a 0 0 0 0 200 51.899 27.316 1 T 2.543e+07 0.00e+00 a 0 0 0 0 201 52.253 28.956 1 T 3.107e+07 0.00e+00 a 0 0 0 0 202 51.204 28.782 1 T 1.596e+07 0.00e+00 a 0 0 0 0 203 51.063 28.778 1 T 1.664e+07 0.00e+00 a 0 0 0 0 204 50.963 28.773 1 T 1.643e+07 0.00e+00 a 0 0 0 0 205 51.240 27.933 1 T 2.683e+07 0.00e+00 a 0 0 0 0 206 58.115 28.213 1 T 3.424e+07 0.00e+00 a 0 0 0 0 207 57.202 23.925 1 T 1.388e+07 0.00e+00 a 0 0 0 0 208 55.903 19.063 1 T 7.580e+06 0.00e+00 a 0 0 0 0 209 54.172 19.132 1 T 6.557e+06 0.00e+00 a 0 0 0 0 210 49.854 23.898 1 T 1.283e+07 0.00e+00 a 0 0 0 0 212 51.216 23.930 1 T 2.655e+07 0.00e+00 a 0 0 0 0 213 52.302 24.368 1 T 1.132e+07 0.00e+00 a 0 0 0 0 214 50.968 22.150 1 T 8.487e+06 0.00e+00 a 0 0 0 0 215 46.281 20.692 1 T 6.251e+06 0.00e+00 a 0 0 0 0 216 44.758 22.735 1 T 1.187e+07 0.00e+00 a 0 0 0 0 217 42.389 22.631 1 T 1.224e+07 0.00e+00 a 0 0 0 0 218 46.459 22.876 1 T 9.044e+06 0.00e+00 a 0 0 0 0 222 55.739 27.479 1 T 1.528e+07 0.00e+00 a 0 0 0 0 223 59.789 28.394 1 T 1.105e+07 0.00e+00 a 0 0 0 0 224 59.712 28.392 1 T 1.085e+07 0.00e+00 a 0 0 0 0 225 62.267 27.661 1 T 1.768e+07 0.00e+00 a 0 0 0 0 226 61.492 26.722 1 T 1.349e+07 0.00e+00 a 0 0 0 0 227 62.639 28.152 1 T 1.466e+07 0.00e+00 a 0 0 0 0 228 62.087 28.857 1 T 9.338e+06 0.00e+00 a 0 0 0 0 229 64.561 28.277 1 T 1.039e+07 0.00e+00 a 0 0 0 0 230 64.555 27.874 1 T 1.265e+07 0.00e+00 a 0 0 0 0 231 64.673 23.920 1 T 8.356e+06 0.00e+00 a 0 0 0 0 232 61.415 23.843 1 T 8.610e+06 0.00e+00 a 0 0 0 0 233 61.351 21.317 1 T 9.731e+06 0.00e+00 a 0 0 0 0 234 60.010 21.186 1 T 9.394e+06 0.00e+00 a 0 0 0 0 235 62.974 21.293 1 T 1.051e+07 0.00e+00 a 0 0 0 0 236 68.910 20.154 1 T 1.036e+07 0.00e+00 a 0 0 0 0 237 69.414 22.890 1 T 1.052e+07 0.00e+00 a 0 0 0 0 238 70.519 35.333 1 T 8.371e+06 0.00e+00 a 0 0 0 0 239 70.063 46.185 1 T 1.194e+07 0.00e+00 a 0 0 0 0 240 71.406 44.797 1 T 9.200e+06 0.00e+00 a 0 0 0 0 241 71.482 51.239 1 T 1.107e+07 0.00e+00 a 0 0 0 0 242 73.596 52.338 1 T 1.237e+07 0.00e+00 a 0 0 0 0 243 70.397 51.064 1 T 8.082e+06 0.00e+00 a 0 0 0 0 244 44.594 71.414 1 T 1.506e+07 0.00e+00 a 0 0 0 0 245 46.314 70.017 1 T 9.420e+06 0.00e+00 a 0 0 0 0 246 47.964 70.765 1 T 1.150e+07 0.00e+00 a 0 0 0 0 247 49.978 72.079 1 T 8.760e+06 0.00e+00 a 0 0 0 0 248 49.862 71.478 1 T 9.881e+06 0.00e+00 a 0 0 0 0 249 51.124 71.388 1 T 1.594e+07 0.00e+00 a 0 0 0 0 250 52.378 73.632 1 T 1.241e+07 0.00e+00 a 0 0 0 0 252 35.275 70.433 1 T 9.246e+06 0.00e+00 a 0 0 0 0 254 28.078 64.509 1 T 1.238e+07 0.00e+00 a 0 0 0 0 255 26.768 61.375 1 T 1.584e+07 0.00e+00 a 0 0 0 0 256 26.761 61.885 1 T 1.503e+07 0.00e+00 a 0 0 0 0 257 27.701 62.212 1 T 1.782e+07 0.00e+00 a 0 0 0 0 258 33.452 56.604 1 T 1.543e+07 0.00e+00 a 0 0 0 0 259 33.293 57.066 1 T 1.926e+07 0.00e+00 a 0 0 0 0 260 39.234 55.853 1 T 9.059e+06 0.00e+00 a 0 0 0 0 261 39.235 61.305 1 T 8.292e+06 0.00e+00 a 0 0 0 0 262 37.186 58.170 1 T 2.947e+07 0.00e+00 a 0 0 0 0 263 35.942 57.850 1 T 2.315e+07 0.00e+00 a 0 0 0 0 264 35.978 56.938 1 T 2.351e+07 0.00e+00 a 0 0 0 0 265 37.238 57.293 1 T 3.792e+07 0.00e+00 a 0 0 0 0 266 36.092 55.929 1 T 1.270e+07 0.00e+00 a 0 0 0 0 267 36.172 55.194 1 T 2.257e+07 0.00e+00 a 0 0 0 0 268 36.102 54.667 1 T 3.607e+07 0.00e+00 a 0 0 0 0 269 35.043 54.634 1 T 2.041e+07 0.00e+00 a 0 0 0 0 270 35.398 51.048 1 T 2.440e+07 0.00e+00 a 0 0 0 0 271 36.042 51.284 1 T 1.203e+07 0.00e+00 a 0 0 0 0 272 34.824 50.427 1 T 1.807e+07 0.00e+00 a 0 0 0 0 273 34.165 49.981 1 T 1.544e+07 0.00e+00 a 0 0 0 0 274 27.255 51.961 1 T 2.319e+07 0.00e+00 a 0 0 0 0 275 27.928 51.154 1 T 2.920e+07 0.00e+00 a 0 0 0 0 276 28.684 51.097 1 T 1.572e+07 0.00e+00 a 0 0 0 0 277 28.247 51.657 1 T 1.926e+07 0.00e+00 a 0 0 0 0 278 28.931 51.817 1 T 1.369e+07 0.00e+00 a 0 0 0 0 279 28.844 51.798 1 T 1.381e+07 0.00e+00 a 0 0 0 0 280 28.956 52.349 1 T 3.028e+07 0.00e+00 a 0 0 0 0 281 23.953 51.188 1 T 2.317e+07 0.00e+00 a 0 0 0 0 282 23.958 49.791 1 T 1.771e+07 0.00e+00 a 0 0 0 0 283 23.827 48.398 1 T 8.284e+06 0.00e+00 a 0 0 0 0 284 22.771 44.736 1 T 1.380e+07 0.00e+00 a 0 0 0 0 285 22.659 42.431 1 T 1.108e+07 0.00e+00 a 0 0 0 0 286 20.355 37.192 1 T 1.451e+07 0.00e+00 a 0 0 0 0 287 42.418 53.077 1 T 1.305e+07 0.00e+00 a 0 0 0 0 288 42.877 52.525 1 T 1.164e+07 0.00e+00 a 0 0 0 0 289 52.400 43.029 1 T 8.585e+06 0.00e+00 a 0 0 0 0 290 52.242 42.979 1 T 8.741e+06 0.00e+00 a 0 0 0 0 291 51.306 43.989 1 T 1.817e+07 0.00e+00 a 0 0 0 0 292 51.244 44.019 1 T 1.830e+07 0.00e+00 a 0 0 0 0 293 42.383 51.768 1 T 3.611e+07 0.00e+00 a 0 0 0 0 294 42.690 51.074 1 T 2.935e+07 0.00e+00 a 0 0 0 0 295 42.396 50.456 1 T 2.277e+07 0.00e+00 a 0 0 0 0 296 43.505 47.598 1 T 2.345e+07 0.00e+00 a 0 0 0 0 297 47.473 43.463 1 T 3.581e+07 0.00e+00 a 0 0 0 0 298 46.521 44.757 1 T 6.850e+07 0.00e+00 a 0 0 0 0 299 44.766 46.602 1 T 5.779e+07 0.00e+00 a 0 0 0 0 300 46.639 42.378 1 T 1.572e+07 0.00e+00 a 0 0 0 0 301 45.766 42.530 1 T 2.967e+07 0.00e+00 a 0 0 0 0 302 42.742 45.964 1 T 2.015e+07 0.00e+00 a 0 0 0 0 304 42.495 46.662 1 T 1.106e+07 0.00e+00 a 0 0 0 0 308 47.811 46.061 1 T 3.220e+07 0.00e+00 a 0 0 0 0 309 45.951 47.913 1 T 1.990e+07 0.00e+00 a 0 0 0 0 310 48.244 51.052 1 T 2.792e+07 0.00e+00 a 0 0 0 0 311 51.212 48.114 1 T 2.341e+07 0.00e+00 a 0 0 0 0 312 51.135 48.125 1 T 2.317e+07 0.00e+00 a 0 0 0 0 313 52.251 47.190 1 T 2.967e+07 0.00e+00 a 0 0 0 0 314 51.134 47.210 1 T 4.610e+07 0.00e+00 a 0 0 0 0 315 51.524 46.625 1 T 3.013e+07 0.00e+00 a 0 0 0 0 316 52.303 46.125 1 T 3.352e+07 0.00e+00 a 0 0 0 0 317 51.802 46.032 1 T 2.740e+07 0.00e+00 a 0 0 0 0 318 51.201 45.414 1 T 7.594e+07 0.00e+00 a 0 0 0 0 319 49.878 45.331 1 T 3.711e+07 0.00e+00 a 0 0 0 0 320 49.899 44.224 1 T 1.407e+07 0.00e+00 a 0 0 0 0 321 46.056 52.204 1 T 3.122e+07 0.00e+00 a 0 0 0 0 322 47.200 52.334 1 T 3.378e+07 0.00e+00 a 0 0 0 0 323 47.265 51.122 1 T 4.468e+07 0.00e+00 a 0 0 0 0 324 45.733 50.452 1 T 1.540e+07 0.00e+00 a 0 0 0 0 325 45.386 51.212 1 T 7.660e+07 0.00e+00 a 0 0 0 0 326 44.217 51.243 1 T 1.691e+07 0.00e+00 a 0 0 0 0 327 45.255 49.838 1 T 4.138e+07 0.00e+00 a 0 0 0 0 328 44.298 49.803 1 T 1.166e+07 0.00e+00 a 0 0 0 0 329 45.403 53.361 1 T 1.713e+07 0.00e+00 a 0 0 0 0 330 42.582 57.051 1 T 2.886e+07 0.00e+00 a 0 0 0 0 331 42.526 56.476 1 T 1.688e+07 0.00e+00 a 0 0 0 0 333 42.369 54.563 1 T 1.842e+07 0.00e+00 a 0 0 0 0 334 43.330 55.870 1 T 1.176e+07 0.00e+00 a 0 0 0 0 335 43.090 55.847 1 T 1.162e+07 0.00e+00 a 0 0 0 0 336 46.187 58.388 1 T 2.993e+07 0.00e+00 a 0 0 0 0 337 46.199 57.101 1 T 7.511e+07 0.00e+00 a 0 0 0 0 338 46.059 55.905 1 T 2.125e+07 0.00e+00 a 0 0 0 0 339 45.334 57.625 1 T 3.425e+07 0.00e+00 a 0 0 0 0 340 44.834 56.102 1 T 2.760e+07 0.00e+00 a 0 0 0 0 341 44.628 56.824 1 T 6.523e+07 0.00e+00 a 0 0 0 0 342 44.594 58.375 1 T 3.788e+07 0.00e+00 a 0 0 0 0 343 44.559 57.196 1 T 4.531e+07 0.00e+00 a 0 0 0 0 344 46.207 59.601 1 T 6.184e+07 0.00e+00 a 0 0 0 0 345 46.072 60.062 1 T 4.055e+07 0.00e+00 a 0 0 0 0 346 60.141 46.009 1 T 3.952e+07 0.00e+00 a 0 0 0 0 347 45.452 58.825 1 T 1.226e+07 0.00e+00 a 0 0 0 0 348 47.935 55.191 1 T 1.022e+07 0.00e+00 a 0 0 0 0 349 47.783 54.727 1 T 1.888e+07 0.00e+00 a 0 0 0 0 350 46.949 54.284 1 T 2.723e+07 0.00e+00 a 0 0 0 0 351 46.251 54.518 1 T 2.343e+07 0.00e+00 a 0 0 0 0 352 45.898 55.094 1 T 4.558e+07 0.00e+00 a 0 0 0 0 353 45.415 53.987 1 T 1.890e+07 0.00e+00 a 0 0 0 0 354 44.949 55.158 1 T 2.879e+07 0.00e+00 a 0 0 0 0 355 44.961 54.191 1 T 1.082e+07 0.00e+00 a 0 0 0 0 356 44.860 55.182 1 T 2.907e+07 0.00e+00 a 0 0 0 0 357 44.314 54.870 1 T 2.748e+07 0.00e+00 a 0 0 0 0 358 47.652 55.898 1 T 2.433e+07 0.00e+00 a 0 0 0 0 359 47.100 57.054 1 T 4.283e+07 0.00e+00 a 0 0 0 0 360 47.984 57.212 1 T 1.534e+07 0.00e+00 a 0 0 0 0 361 47.118 58.169 1 T 1.155e+07 0.00e+00 a 0 0 0 0 362 49.529 54.643 1 T 1.324e+07 0.00e+00 a 0 0 0 0 363 49.931 56.210 1 T 3.833e+07 0.00e+00 a 0 0 0 0 364 49.457 58.874 1 T 1.361e+07 0.00e+00 a 0 0 0 0 366 47.160 59.712 1 T 1.710e+07 0.00e+00 a 0 0 0 0 367 45.440 63.620 1 T 1.247e+07 0.00e+00 a 0 0 0 0 368 46.147 62.859 1 T 1.090e+07 0.00e+00 a 0 0 0 0 369 44.712 62.257 1 T 1.015e+07 0.00e+00 a 0 0 0 0 370 44.227 61.344 1 T 1.570e+07 0.00e+00 a 0 0 0 0 371 43.991 61.894 1 T 1.092e+07 0.00e+00 a 0 0 0 0 372 47.635 36.167 1 T 1.182e+07 0.00e+00 a 0 0 0 0 373 46.272 36.102 1 T 4.497e+07 0.00e+00 a 0 0 0 0 374 46.149 35.575 1 T 1.649e+07 0.00e+00 a 0 0 0 0 375 44.158 32.455 1 T 1.490e+07 0.00e+00 a 0 0 0 0 379 36.366 47.047 1 T 8.930e+06 0.00e+00 a 0 0 0 0 380 36.156 46.180 1 T 3.475e+07 0.00e+00 a 0 0 0 0 381 36.077 47.645 1 T 8.639e+06 0.00e+00 a 0 0 0 0 383 28.159 58.083 1 T 2.414e+07 0.00e+00 a 0 0 0 0 ; loop_ _Spectral_dim.ID _Spectral_dim.Axis_code _Spectral_dim.Spectrometer_frequency _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Under_sampling_type _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Value_first_point _Spectral_dim.Absolute_peak_positions _Spectral_dim.Acquisition _Spectral_dim.Center_frequency_offset _Spectral_dim.Encoding_code _Spectral_dim.Encoded_reduced_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 . . C 13 C . . 220 ppm . . . 95 . . 34088 12 2 . . C 13 C . . 220 ppm . . . 95 . . 34088 12 stop_ save_ save_spectral_peak_list_13 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_list_13 _Spectral_peak_list.Entry_ID 34088 _Spectral_peak_list.ID 13 _Spectral_peak_list.Sample_ID 2 _Spectral_peak_list.Sample_label $sample_2 _Spectral_peak_list.Sample_condition_list_ID 2 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_2 _Spectral_peak_list.Experiment_ID 4 _Spectral_peak_list.Experiment_name '2D 13C-13C DARR 400ms' _Spectral_peak_list.Experiment_class . _Spectral_peak_list.Experiment_type . _Spectral_peak_list.Number_of_spectral_dimensions 2 _Spectral_peak_list.Chemical_shift_list . _Spectral_peak_list.Assigned_chem_shift_list_ID . _Spectral_peak_list.Assigned_chem_shift_list_label . _Spectral_peak_list.Details ; Only the non-crowded areas in the aliphatic and methyl region were no intra-residual peaks are present were peak picked to avoid the generation of erroneous distance constraints based on weak unassigned intra-residual peaks. ; _Spectral_peak_list.Text_data_format text _Spectral_peak_list.Text_data ; # Number of dimensions 2 # INAME 1 C # INAME 2 c 2 67.418 59.908 1 T 1.214e+07 0.00e+00 a 0 0 0 0 3 69.313 58.034 1 T 1.190e+07 0.00e+00 a 0 0 0 0 4 72.301 58.148 1 T 1.166e+07 0.00e+00 a 0 0 0 0 5 71.205 56.918 1 T 1.124e+07 0.00e+00 a 0 0 0 0 6 70.087 56.113 1 T 2.309e+07 0.00e+00 a 0 0 0 0 7 69.219 55.918 1 T 1.358e+07 0.00e+00 a 0 0 0 0 8 71.411 55.228 1 T 2.752e+07 0.00e+00 a 0 0 0 0 9 70.178 54.079 1 T 1.295e+07 0.00e+00 a 0 0 0 0 10 70.088 54.379 1 T 1.118e+07 0.00e+00 a 0 0 0 0 11 69.809 46.155 1 T 9.791e+06 0.00e+00 a 0 0 0 0 12 73.491 45.527 1 T 1.014e+07 0.00e+00 a 0 0 0 0 13 73.635 42.523 1 T 1.062e+07 0.00e+00 a 0 0 0 0 14 71.413 44.640 1 T 1.416e+07 0.00e+00 a 0 0 0 0 15 71.355 42.735 1 T 2.131e+07 0.00e+00 a 0 0 0 0 16 71.434 42.322 1 T 1.535e+07 0.00e+00 a 0 0 0 0 17 70.133 42.636 1 T 1.065e+07 0.00e+00 a 0 0 0 0 18 70.144 42.292 1 T 1.026e+07 0.00e+00 a 0 0 0 0 21 70.067 39.252 1 T 1.171e+07 0.00e+00 a 0 0 0 0 22 69.325 39.258 1 T 1.438e+07 0.00e+00 a 0 0 0 0 23 69.221 37.468 1 T 1.949e+07 0.00e+00 a 0 0 0 0 25 70.081 36.991 1 T 2.291e+07 0.00e+00 a 0 0 0 0 26 70.455 36.903 1 T 1.870e+07 0.00e+00 a 0 0 0 0 27 71.377 32.388 1 T 1.780e+07 0.00e+00 a 0 0 0 0 28 71.328 33.068 1 T 1.511e+07 0.00e+00 a 0 0 0 0 29 70.349 29.728 1 T 1.223e+07 0.00e+00 a 0 0 0 0 30 71.322 28.301 1 T 3.136e+07 0.00e+00 a 0 0 0 0 31 67.756 37.083 1 T 1.271e+07 0.00e+00 a 0 0 0 0 32 65.729 37.501 1 T 2.595e+07 0.00e+00 a 0 0 0 0 33 67.678 32.177 1 T 1.165e+07 0.00e+00 a 0 0 0 0 34 67.333 33.695 1 T 9.849e+06 0.00e+00 a 0 0 0 0 35 64.969 33.259 1 T 2.127e+07 0.00e+00 a 0 0 0 0 36 62.306 32.470 1 T 1.688e+07 0.00e+00 a 0 0 0 0 37 67.914 26.373 1 T 1.459e+07 0.00e+00 a 0 0 0 0 38 67.597 24.682 1 T 1.481e+07 0.00e+00 a 0 0 0 0 39 70.138 27.358 1 T 9.634e+06 0.00e+00 a 0 0 0 0 40 70.287 25.313 1 T 1.345e+07 0.00e+00 a 0 0 0 0 41 70.112 26.506 1 T 1.545e+07 0.00e+00 a 0 0 0 0 42 70.371 21.224 1 T 2.205e+07 0.00e+00 a 0 0 0 0 43 64.896 22.005 1 T 1.590e+07 0.00e+00 a 0 0 0 0 44 64.432 56.238 1 T 1.340e+07 0.00e+00 a 0 0 0 0 45 65.657 56.038 1 T 1.386e+07 0.00e+00 a 0 0 0 0 46 65.705 55.652 1 T 1.811e+07 0.00e+00 a 0 0 0 0 47 67.518 55.357 1 T 1.191e+07 0.00e+00 a 0 0 0 0 48 66.922 55.224 1 T 1.904e+07 0.00e+00 a 0 0 0 0 49 66.734 52.647 1 T 1.419e+07 0.00e+00 a 0 0 0 0 50 66.710 45.019 1 T 1.282e+07 0.00e+00 a 0 0 0 0 51 66.411 45.492 1 T 9.940e+06 0.00e+00 a 0 0 0 0 52 66.408 44.576 1 T 1.144e+07 0.00e+00 a 0 0 0 0 53 66.356 44.121 1 T 1.185e+07 0.00e+00 a 0 0 0 0 55 66.306 42.185 1 T 1.092e+07 0.00e+00 a 0 0 0 0 56 66.265 42.040 1 T 1.076e+07 0.00e+00 a 0 0 0 0 57 62.187 44.644 1 T 1.023e+07 0.00e+00 a 0 0 0 0 58 64.537 51.707 1 T 2.068e+07 0.00e+00 a 0 0 0 0 59 62.353 59.424 1 T 1.708e+07 0.00e+00 a 0 0 0 0 60 59.520 62.396 1 T 1.383e+07 0.00e+00 a 0 0 0 0 61 62.018 52.431 1 T 2.725e+07 0.00e+00 a 0 0 0 0 62 61.970 53.285 1 T 1.002e+07 0.00e+00 a 0 0 0 0 63 62.480 54.699 1 T 2.701e+07 0.00e+00 a 0 0 0 0 64 62.441 54.985 1 T 2.453e+07 0.00e+00 a 0 0 0 0 65 62.942 54.002 1 T 1.601e+07 0.00e+00 a 0 0 0 0 66 63.453 53.845 1 T 1.954e+07 0.00e+00 a 0 0 0 0 67 63.381 54.382 1 T 1.457e+07 0.00e+00 a 0 0 0 0 68 63.578 55.478 1 T 1.440e+07 0.00e+00 a 0 0 0 0 69 62.945 55.814 1 T 1.225e+07 0.00e+00 a 0 0 0 0 70 64.521 53.338 1 T 2.498e+07 0.00e+00 a 0 0 0 0 71 49.840 64.521 1 T 1.543e+07 0.00e+00 a 0 0 0 0 72 51.701 64.522 1 T 2.758e+07 0.00e+00 a 0 0 0 0 73 53.292 64.556 1 T 2.675e+07 0.00e+00 a 0 0 0 0 74 55.387 63.571 1 T 1.213e+07 0.00e+00 a 0 0 0 0 75 55.122 62.431 1 T 2.023e+07 0.00e+00 a 0 0 0 0 76 55.006 62.442 1 T 2.141e+07 0.00e+00 a 0 0 0 0 77 54.916 62.444 1 T 2.201e+07 0.00e+00 a 0 0 0 0 78 54.644 62.328 1 T 2.127e+07 0.00e+00 a 0 0 0 0 79 54.200 63.187 1 T 1.870e+07 0.00e+00 a 0 0 0 0 80 54.140 62.865 1 T 1.984e+07 0.00e+00 a 0 0 0 0 81 53.971 63.492 1 T 1.814e+07 0.00e+00 a 0 0 0 0 82 53.805 63.503 1 T 1.741e+07 0.00e+00 a 0 0 0 0 83 56.107 70.023 1 T 1.709e+07 0.00e+00 a 0 0 0 0 84 53.967 70.049 1 T 1.171e+07 0.00e+00 a 0 0 0 0 85 53.206 70.220 1 T 2.187e+07 0.00e+00 a 0 0 0 0 86 52.440 70.220 1 T 5.080e+07 0.00e+00 a 0 0 0 0 87 55.717 69.248 1 T 1.166e+07 0.00e+00 a 0 0 0 0 88 59.297 70.269 1 T 2.040e+07 0.00e+00 a 0 0 0 0 89 56.874 71.535 1 T 1.054e+07 0.00e+00 a 0 0 0 0 90 55.118 71.430 1 T 2.443e+07 0.00e+00 a 0 0 0 0 91 55.014 71.434 1 T 2.555e+07 0.00e+00 a 0 0 0 0 92 57.981 72.329 1 T 1.079e+07 0.00e+00 a 0 0 0 0 93 57.905 72.365 1 T 1.081e+07 0.00e+00 a 0 0 0 0 94 62.408 42.629 1 T 1.011e+07 0.00e+00 a 0 0 0 0 95 62.559 42.374 1 T 1.247e+07 0.00e+00 a 0 0 0 0 96 63.298 42.524 1 T 9.832e+06 0.00e+00 a 0 0 0 0 97 63.274 39.203 1 T 1.015e+07 0.00e+00 a 0 0 0 0 98 64.502 26.581 1 T 1.185e+07 0.00e+00 a 0 0 0 0 99 64.377 25.318 1 T 9.701e+06 0.00e+00 a 0 0 0 0 100 62.462 26.136 1 T 1.060e+07 0.00e+00 a 0 0 0 0 101 57.536 24.332 1 T 1.715e+07 0.00e+00 a 0 0 0 0 102 60.083 32.238 1 T 1.180e+07 0.00e+00 a 0 0 0 0 103 60.069 36.328 1 T 1.700e+07 0.00e+00 a 0 0 0 0 104 58.887 35.739 1 T 1.254e+07 0.00e+00 a 0 0 0 0 105 59.369 33.119 1 T 1.088e+07 0.00e+00 a 0 0 0 0 106 51.321 34.635 1 T 1.227e+07 0.00e+00 a 0 0 0 0 107 52.283 47.637 1 T 1.233e+07 0.00e+00 a 0 0 0 0 108 48.015 52.846 1 T 1.250e+07 0.00e+00 a 0 0 0 0 109 47.673 52.429 1 T 1.316e+07 0.00e+00 a 0 0 0 0 110 51.135 45.379 1 T 1.088e+07 0.00e+00 a 0 0 0 0 111 47.670 25.407 1 T 2.170e+07 0.00e+00 a 0 0 0 0 112 43.222 22.153 1 T 1.612e+07 0.00e+00 a 0 0 0 0 113 42.267 21.279 1 T 9.719e+06 0.00e+00 a 0 0 0 0 114 41.161 21.322 1 T 1.023e+07 0.00e+00 a 0 0 0 0 115 39.657 21.331 1 T 1.768e+07 0.00e+00 a 0 0 0 0 116 42.594 24.197 1 T 2.485e+07 0.00e+00 a 0 0 0 0 117 42.236 24.574 1 T 2.310e+07 0.00e+00 a 0 0 0 0 118 39.395 23.431 1 T 2.153e+07 0.00e+00 a 0 0 0 0 119 39.234 24.332 1 T 1.063e+07 0.00e+00 a 0 0 0 0 121 70.194 53.271 1 T 1.795e+07 0.00e+00 a 0 0 0 0 122 70.219 52.404 1 T 4.056e+07 0.00e+00 a 0 0 0 0 123 39.168 33.980 1 T 2.117e+07 0.00e+00 a 0 0 0 0 124 23.528 20.137 1 T 1.577e+07 0.00e+00 a 0 0 0 0 125 27.550 21.934 1 T 2.110e+07 0.00e+00 a 0 0 0 0 126 26.683 21.216 1 T 3.533e+07 0.00e+00 a 0 0 0 0 127 21.895 27.753 1 T 1.849e+07 0.00e+00 a 0 0 0 0 128 22.064 27.323 1 T 1.772e+07 0.00e+00 a 0 0 0 0 129 22.399 26.686 1 T 2.274e+07 0.00e+00 a 0 0 0 0 130 22.261 26.613 1 T 2.195e+07 0.00e+00 a 0 0 0 0 131 26.016 22.554 1 T 2.317e+07 0.00e+00 a 0 0 0 0 132 26.457 22.064 1 T 2.085e+07 0.00e+00 a 0 0 0 0 133 26.637 22.504 1 T 1.386e+07 0.00e+00 a 0 0 0 0 134 20.234 23.631 1 T 2.038e+07 0.00e+00 a 0 0 0 0 135 24.337 39.260 1 T 1.606e+07 0.00e+00 a 0 0 0 0 136 23.498 39.327 1 T 1.835e+07 0.00e+00 a 0 0 0 0 137 24.437 37.180 1 T 1.084e+07 0.00e+00 a 0 0 0 0 138 24.328 37.665 1 T 1.228e+07 0.00e+00 a 0 0 0 0 139 24.179 37.799 1 T 1.259e+07 0.00e+00 a 0 0 0 0 140 37.761 24.443 1 T 1.165e+07 0.00e+00 a 0 0 0 0 141 37.724 24.155 1 T 1.194e+07 0.00e+00 a 0 0 0 0 142 23.836 33.158 1 T 1.603e+07 0.00e+00 a 0 0 0 0 143 23.945 34.925 1 T 1.948e+07 0.00e+00 a 0 0 0 0 144 24.330 35.378 1 T 1.615e+07 0.00e+00 a 0 0 0 0 145 23.552 34.480 1 T 1.188e+07 0.00e+00 a 0 0 0 0 146 24.324 34.656 1 T 1.193e+07 0.00e+00 a 0 0 0 0 147 24.641 34.926 1 T 1.506e+07 0.00e+00 a 0 0 0 0 148 22.063 33.675 1 T 1.426e+07 0.00e+00 a 0 0 0 0 149 21.959 33.269 1 T 1.800e+07 0.00e+00 a 0 0 0 0 150 22.552 33.032 1 T 1.056e+07 0.00e+00 a 0 0 0 0 151 22.426 32.984 1 T 1.012e+07 0.00e+00 a 0 0 0 0 152 22.756 32.472 1 T 1.296e+07 0.00e+00 a 0 0 0 0 153 21.984 32.518 1 T 1.412e+07 0.00e+00 a 0 0 0 0 154 33.275 21.990 1 T 1.468e+07 0.00e+00 a 0 0 0 0 155 22.170 42.950 1 T 1.657e+07 0.00e+00 a 0 0 0 0 156 22.216 42.652 1 T 1.864e+07 0.00e+00 a 0 0 0 0 157 22.068 43.219 1 T 1.827e+07 0.00e+00 a 0 0 0 0 158 21.343 39.987 1 T 1.442e+07 0.00e+00 a 0 0 0 0 159 21.343 39.626 1 T 9.851e+06 0.00e+00 a 0 0 0 0 160 14.507 39.211 1 T 1.311e+07 0.00e+00 a 0 0 0 0 161 47.995 15.930 1 T 1.038e+07 0.00e+00 a 0 0 0 0 162 49.872 15.791 1 T 8.759e+06 0.00e+00 a 0 0 0 0 163 15.778 49.443 1 T 1.168e+07 0.00e+00 a 0 0 0 0 164 42.711 37.145 1 T 1.325e+07 0.00e+00 a 0 0 0 0 165 42.333 37.129 1 T 1.325e+07 0.00e+00 a 0 0 0 0 166 43.011 39.257 1 T 1.600e+07 0.00e+00 a 0 0 0 0 167 44.693 37.370 1 T 1.748e+07 0.00e+00 a 0 0 0 0 168 44.520 36.612 1 T 1.238e+07 0.00e+00 a 0 0 0 0 169 43.632 36.212 1 T 1.392e+07 0.00e+00 a 0 0 0 0 170 43.212 35.818 1 T 1.554e+07 0.00e+00 a 0 0 0 0 171 45.188 33.686 1 T 1.926e+07 0.00e+00 a 0 0 0 0 172 44.252 33.750 1 T 9.290e+06 0.00e+00 a 0 0 0 0 173 45.193 32.337 1 T 1.090e+07 0.00e+00 a 0 0 0 0 175 57.706 18.319 1 T 1.017e+07 0.00e+00 a 0 0 0 0 176 56.951 18.361 1 T 1.150e+07 0.00e+00 a 0 0 0 0 177 54.329 22.029 1 T 1.806e+07 0.00e+00 a 0 0 0 0 178 54.863 21.810 1 T 2.102e+07 0.00e+00 a 0 0 0 0 179 55.053 22.127 1 T 1.652e+07 0.00e+00 a 0 0 0 0 180 56.360 22.359 1 T 1.502e+07 0.00e+00 a 0 0 0 0 181 55.844 22.079 1 T 1.048e+07 0.00e+00 a 0 0 0 0 182 56.383 21.207 1 T 1.387e+07 0.00e+00 a 0 0 0 0 183 56.760 23.842 1 T 1.781e+07 0.00e+00 a 0 0 0 0 184 55.755 23.965 1 T 2.184e+07 0.00e+00 a 0 0 0 0 185 55.760 23.483 1 T 3.317e+07 0.00e+00 a 0 0 0 0 187 59.137 52.813 1 T 1.584e+07 0.00e+00 a 0 0 0 0 188 52.742 59.344 1 T 1.892e+07 0.00e+00 a 0 0 0 0 189 52.399 62.039 1 T 2.627e+07 0.00e+00 a 0 0 0 0 190 52.698 57.989 1 T 2.153e+07 0.00e+00 a 0 0 0 0 191 57.860 52.837 1 T 2.061e+07 0.00e+00 a 0 0 0 0 192 58.088 52.431 1 T 1.701e+07 0.00e+00 a 0 0 0 0 193 56.415 52.836 1 T 2.480e+07 0.00e+00 a 0 0 0 0 194 56.029 52.825 1 T 2.770e+07 0.00e+00 a 0 0 0 0 195 51.081 55.203 1 T 1.623e+07 0.00e+00 a 0 0 0 0 196 52.837 56.226 1 T 3.178e+07 0.00e+00 a 0 0 0 0 197 53.029 55.812 1 T 3.211e+07 0.00e+00 a 0 0 0 0 198 51.152 52.967 1 T 2.512e+07 0.00e+00 a 0 0 0 0 199 58.919 54.035 1 T 1.711e+07 0.00e+00 a 0 0 0 0 200 60.083 56.158 1 T 3.857e+07 0.00e+00 a 0 0 0 0 201 60.099 55.378 1 T 2.837e+07 0.00e+00 a 0 0 0 0 202 59.761 54.220 1 T 2.310e+07 0.00e+00 a 0 0 0 0 203 58.749 54.839 1 T 2.087e+07 0.00e+00 a 0 0 0 0 204 58.107 54.574 1 T 1.867e+07 0.00e+00 a 0 0 0 0 205 56.688 53.554 1 T 2.840e+07 0.00e+00 a 0 0 0 0 206 58.744 55.437 1 T 2.384e+07 0.00e+00 a 0 0 0 0 207 57.984 55.931 1 T 6.503e+07 0.00e+00 a 0 0 0 0 208 59.274 55.109 1 T 2.665e+07 0.00e+00 a 0 0 0 0 209 54.330 57.866 1 T 1.703e+07 0.00e+00 a 0 0 0 0 210 53.532 57.893 1 T 1.425e+07 0.00e+00 a 0 0 0 0 211 54.281 59.981 1 T 2.370e+07 0.00e+00 a 0 0 0 0 212 55.125 59.533 1 T 2.881e+07 0.00e+00 a 0 0 0 0 213 55.018 59.546 1 T 2.985e+07 0.00e+00 a 0 0 0 0 214 57.073 59.334 1 T 1.639e+07 0.00e+00 a 0 0 0 0 215 56.429 59.213 1 T 1.707e+07 0.00e+00 a 0 0 0 0 216 56.003 60.077 1 T 3.474e+07 0.00e+00 a 0 0 0 0 217 55.856 58.026 1 T 6.274e+07 0.00e+00 a 0 0 0 0 218 55.121 58.753 1 T 1.869e+07 0.00e+00 a 0 0 0 0 219 54.945 58.773 1 T 2.041e+07 0.00e+00 a 0 0 0 0 220 54.873 57.739 1 T 2.337e+07 0.00e+00 a 0 0 0 0 221 54.646 58.458 1 T 1.133e+07 0.00e+00 a 0 0 0 0 222 59.631 58.153 1 T 2.060e+07 0.00e+00 a 0 0 0 0 223 58.163 59.527 1 T 2.858e+07 0.00e+00 a 0 0 0 0 224 65.691 62.928 1 T 1.233e+07 0.00e+00 a 0 0 0 0 225 64.695 61.976 1 T 1.465e+07 0.00e+00 a 0 0 0 0 226 64.373 62.535 1 T 1.521e+07 0.00e+00 a 0 0 0 0 227 64.322 62.925 1 T 1.785e+07 0.00e+00 a 0 0 0 0 228 61.873 64.684 1 T 1.441e+07 0.00e+00 a 0 0 0 0 229 61.710 64.345 1 T 1.372e+07 0.00e+00 a 0 0 0 0 230 62.648 64.482 1 T 1.747e+07 0.00e+00 a 0 0 0 0 231 62.822 65.773 1 T 1.492e+07 0.00e+00 a 0 0 0 0 232 62.929 69.293 1 T 1.819e+07 0.00e+00 a 0 0 0 0 233 69.284 62.935 1 T 2.166e+07 0.00e+00 a 0 0 0 0 234 64.530 59.365 1 T 2.358e+07 0.00e+00 a 0 0 0 0 235 59.314 64.505 1 T 1.818e+07 0.00e+00 a 0 0 0 0 236 55.719 65.650 1 T 1.335e+07 0.00e+00 a 0 0 0 0 237 58.005 62.866 1 T 1.033e+07 0.00e+00 a 0 0 0 0 238 45.016 66.348 1 T 1.183e+07 0.00e+00 a 0 0 0 0 239 44.002 66.331 1 T 1.086e+07 0.00e+00 a 0 0 0 0 240 44.651 71.318 1 T 1.272e+07 0.00e+00 a 0 0 0 0 241 42.334 71.355 1 T 1.962e+07 0.00e+00 a 0 0 0 0 242 42.781 71.331 1 T 1.633e+07 0.00e+00 a 0 0 0 0 243 42.465 70.115 1 T 9.273e+06 0.00e+00 a 0 0 0 0 244 42.304 70.080 1 T 9.283e+06 0.00e+00 a 0 0 0 0 245 39.730 70.323 1 T 1.089e+07 0.00e+00 a 0 0 0 0 246 39.346 69.908 1 T 1.190e+07 0.00e+00 a 0 0 0 0 247 36.894 70.448 1 T 2.358e+07 0.00e+00 a 0 0 0 0 248 37.035 70.997 1 T 1.177e+07 0.00e+00 a 0 0 0 0 249 37.462 69.219 1 T 2.509e+07 0.00e+00 a 0 0 0 0 250 37.478 65.731 1 T 2.416e+07 0.00e+00 a 0 0 0 0 251 36.771 64.525 1 T 1.257e+07 0.00e+00 a 0 0 0 0 252 45.352 63.568 1 T 1.124e+07 0.00e+00 a 0 0 0 0 253 45.311 62.759 1 T 8.749e+06 0.00e+00 a 0 0 0 0 254 44.622 63.399 1 T 8.998e+06 0.00e+00 a 0 0 0 0 255 42.340 63.296 1 T 1.127e+07 0.00e+00 a 0 0 0 0 256 39.610 63.352 1 T 1.171e+07 0.00e+00 a 0 0 0 0 257 38.072 63.404 1 T 1.064e+07 0.00e+00 a 0 0 0 0 258 42.160 62.521 1 T 9.897e+06 0.00e+00 a 0 0 0 0 259 39.433 59.464 1 T 1.395e+07 0.00e+00 a 0 0 0 0 260 36.953 60.086 1 T 3.106e+07 0.00e+00 a 0 0 0 0 261 32.931 59.405 1 T 1.150e+07 0.00e+00 a 0 0 0 0 262 35.618 59.620 1 T 1.058e+07 0.00e+00 a 0 0 0 0 263 35.936 58.697 1 T 1.047e+07 0.00e+00 a 0 0 0 0 265 28.625 61.015 1 T 1.901e+07 0.00e+00 a 0 0 0 0 266 24.650 62.836 1 T 2.498e+07 0.00e+00 a 0 0 0 0 267 24.113 60.794 1 T 1.188e+07 0.00e+00 a 0 0 0 0 268 24.386 60.041 1 T 1.131e+07 0.00e+00 a 0 0 0 0 269 33.042 71.309 1 T 2.236e+07 0.00e+00 a 0 0 0 0 270 32.602 71.346 1 T 1.611e+07 0.00e+00 a 0 0 0 0 271 29.680 70.255 1 T 1.089e+07 0.00e+00 a 0 0 0 0 272 28.335 71.302 1 T 3.492e+07 0.00e+00 a 0 0 0 0 273 33.746 67.323 1 T 9.217e+06 0.00e+00 a 0 0 0 0 274 31.947 67.904 1 T 1.174e+07 0.00e+00 a 0 0 0 0 275 26.667 70.166 1 T 1.726e+07 0.00e+00 a 0 0 0 0 276 25.300 70.289 1 T 1.478e+07 0.00e+00 a 0 0 0 0 277 24.628 71.378 1 T 1.236e+07 0.00e+00 a 0 0 0 0 278 24.741 67.559 1 T 1.028e+07 0.00e+00 a 0 0 0 0 279 21.262 64.616 1 T 1.978e+07 0.00e+00 a 0 0 0 0 280 64.402 21.369 1 T 1.063e+07 0.00e+00 a 0 0 0 0 281 52.478 21.991 1 T 1.969e+07 0.00e+00 a 0 0 0 0 282 51.261 21.984 1 T 1.163e+07 0.00e+00 a 0 0 0 0 284 33.569 17.065 1 T 1.973e+07 0.00e+00 a 0 0 0 0 285 32.826 17.104 1 T 1.720e+07 0.00e+00 a 0 0 0 0 286 37.856 17.061 1 T 1.046e+07 0.00e+00 a 0 0 0 0 287 42.241 18.467 1 T 1.263e+07 0.00e+00 a 0 0 0 0 288 40.241 18.326 1 T 8.638e+06 0.00e+00 a 0 0 0 0 289 39.782 18.413 1 T 8.962e+06 0.00e+00 a 0 0 0 0 290 18.691 38.504 1 T 9.251e+06 0.00e+00 a 0 0 0 0 291 18.505 40.662 1 T 1.026e+07 0.00e+00 a 0 0 0 0 292 18.435 40.659 1 T 1.028e+07 0.00e+00 a 0 0 0 0 293 18.387 42.191 1 T 1.087e+07 0.00e+00 a 0 0 0 0 294 18.365 40.186 1 T 1.079e+07 0.00e+00 a 0 0 0 0 295 18.310 39.184 1 T 1.152e+07 0.00e+00 a 0 0 0 0 296 17.361 33.145 1 T 9.315e+06 0.00e+00 a 0 0 0 0 297 17.144 34.628 1 T 9.336e+06 0.00e+00 a 0 0 0 0 298 16.928 33.883 1 T 1.051e+07 0.00e+00 a 0 0 0 0 301 39.336 42.948 1 T 1.294e+07 0.00e+00 a 0 0 0 0 302 39.352 42.375 1 T 2.327e+07 0.00e+00 a 0 0 0 0 303 37.546 44.395 1 T 1.630e+07 0.00e+00 a 0 0 0 0 304 37.158 42.972 1 T 1.533e+07 0.00e+00 a 0 0 0 0 305 36.955 43.620 1 T 1.072e+07 0.00e+00 a 0 0 0 0 306 35.924 43.568 1 T 1.227e+07 0.00e+00 a 0 0 0 0 307 35.958 43.062 1 T 1.286e+07 0.00e+00 a 0 0 0 0 308 32.149 45.205 1 T 1.135e+07 0.00e+00 a 0 0 0 0 309 33.863 44.287 1 T 1.310e+07 0.00e+00 a 0 0 0 0 310 33.867 44.738 1 T 1.383e+07 0.00e+00 a 0 0 0 0 311 33.832 45.072 1 T 1.600e+07 0.00e+00 a 0 0 0 0 312 46.967 26.786 1 T 2.085e+07 0.00e+00 a 0 0 0 0 313 46.831 24.601 1 T 1.335e+07 0.00e+00 a 0 0 0 0 314 32.463 51.699 1 T 1.783e+07 0.00e+00 a 0 0 0 0 315 34.674 51.371 1 T 1.368e+07 0.00e+00 a 0 0 0 0 316 18.401 56.828 1 T 1.768e+07 0.00e+00 a 0 0 0 0 317 18.374 57.339 1 T 9.703e+06 0.00e+00 a 0 0 0 0 318 21.972 51.237 1 T 2.078e+07 0.00e+00 a 0 0 0 0 319 21.944 52.420 1 T 1.906e+07 0.00e+00 a 0 0 0 0 320 22.717 52.389 1 T 1.130e+07 0.00e+00 a 0 0 0 0 321 22.410 52.411 1 T 9.889e+06 0.00e+00 a 0 0 0 0 322 22.091 53.328 1 T 1.290e+07 0.00e+00 a 0 0 0 0 323 22.158 54.465 1 T 2.246e+07 0.00e+00 a 0 0 0 0 324 21.964 54.826 1 T 2.331e+07 0.00e+00 a 0 0 0 0 325 22.072 55.837 1 T 2.044e+07 0.00e+00 a 0 0 0 0 327 21.515 54.098 1 T 1.021e+07 0.00e+00 a 0 0 0 0 328 22.416 55.190 1 T 1.561e+07 0.00e+00 a 0 0 0 0 329 24.358 57.488 1 T 1.891e+07 0.00e+00 a 0 0 0 0 330 23.768 56.774 1 T 2.608e+07 0.00e+00 a 0 0 0 0 332 41.084 72.392 1 T 9.164e+06 0.00e+00 a 0 0 0 0 334 44.079 59.607 1 T 1.531e+07 0.00e+00 a 0 0 0 0 335 59.675 44.141 1 T 1.158e+07 0.00e+00 a 0 0 0 0 337 39.240 14.009 1 T 1.061e+07 0.00e+00 a 0 0 0 0 338 39.792 14.321 1 T 9.558e+06 0.00e+00 a 0 0 0 0 339 33.333 64.947 1 T 1.872e+07 0.00e+00 a 0 0 0 0 340 29.717 64.329 1 T 1.435e+07 0.00e+00 a 0 0 0 0 341 45.228 42.752 1 T 2.124e+07 0.00e+00 a 0 0 0 0 345 25.907 47.360 1 T 1.092e+07 0.00e+00 a 0 0 0 0 346 25.277 47.717 1 T 9.420e+06 0.00e+00 a 0 0 0 0 347 24.357 46.716 1 T 1.018e+07 0.00e+00 a 0 0 0 0 348 47.326 26.206 1 T 1.579e+07 0.00e+00 a 0 0 0 0 349 47.632 26.920 1 T 1.263e+07 0.00e+00 a 0 0 0 0 350 48.433 23.687 1 T 1.033e+07 0.00e+00 a 0 0 0 0 ; loop_ _Spectral_dim.ID _Spectral_dim.Axis_code _Spectral_dim.Spectrometer_frequency _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Under_sampling_type _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Value_first_point _Spectral_dim.Absolute_peak_positions _Spectral_dim.Acquisition _Spectral_dim.Center_frequency_offset _Spectral_dim.Encoding_code _Spectral_dim.Encoded_reduced_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 . . C 13 C . . 220 ppm . . . 95 . . 34088 13 2 . . C 13 C . . 220 ppm . . . 95 . . 34088 13 stop_ save_