29-Dec-2004 11:37:04 LAM 6.5.9/MPI 2 C++/ROMIO - Indiana University ___________________________________________________________________ CYANA 1.0.6 (gnu-lam) Copyright (c) 2002 Peter Guntert Contains CANDID, copyright (c) 2002 Peter Guntert, Torsten Herrmann All rights reserved. ___________________________________________________________________ Library file "/s/src/cyana-1.0.6/lib/cyana.lib" read, 50 residue types. Sequence file "bc019267.seq" read, 46 residues. cyana> cyana> cyana> - CANDID: read lib /s/src/cyana-1.0.6/lib/cyana.lib Library file "/s/src/cyana-1.0.6/lib/cyana.lib" read, 50 residue types. - CANDID: read seq bc019267.seq Sequence file "bc019267.seq" read, 46 residues. - CANDID: candid peaks=n15no,c13no prot=bc019267 calculation=ANNEAL ======================= Check ======================== - candid: peakcheck peaks=n15no,c13no prot=bc019267 ------------------------------------------------------------ Peak list : n15no Proton list: bc019267 - peakcheck: read prot bc019267 unknown=warn Chemical shift list "bc019267.prot" read, 463 chemical shifts. - peakcheck: read peaks n15no *** WARNING: Assignment of peak 1 not found in chemical shift list. *** WARNING: Assignment of peak 2 not found in chemical shift list. *** WARNING: Assignment of peak 3 not found in chemical shift list. *** WARNING: Assignment of peak 4 not found in chemical shift list. *** WARNING: Assignment of peak 5 not found in chemical shift list. *** WARNING: Assignment of peak 6 not found in chemical shift list. *** WARNING: Assignment of peak 7 not found in chemical shift list. *** WARNING: Assignment of peak 8 not found in chemical shift list. *** WARNING: Assignment of peak 9 not found in chemical shift list. *** WARNING: Assignment of peak 10 not found in chemical shift list. *** WARNING: Assignment of peak 11 not found in chemical shift list. *** WARNING: Assignment of peak 12 not found in chemical shift list. *** WARNING: Assignment of peak 13 not found in chemical shift list. *** WARNING: Assignment of peak 14 not found in chemical shift list. *** WARNING: Assignment of peak 15 not found in chemical shift list. *** WARNING: Assignment of peak 16 not found in chemical shift list. *** WARNING: Assignment of peak 17 not found in chemical shift list. *** WARNING: Assignment of peak 18 not found in chemical shift list. *** WARNING: Assignment of peak 19 not found in chemical shift list. *** WARNING: Assignment of peak 20 not found in chemical shift list. *** WARNING: Assignment of peak 21 not found in chemical shift list. *** WARNING: Assignment of peak 23 not found in chemical shift list. *** WARNING: Assignment of peak 24 not found in chemical shift list. *** WARNING: Assignment of peak 25 not found in chemical shift list. *** WARNING: Assignment of peak 26 not found in chemical shift list. *** WARNING: Assignment of peak 27 not found in chemical shift list. *** WARNING: Assignment of peak 28 not found in chemical shift list. *** WARNING: Assignment of peak 29 not found in chemical shift list. *** WARNING: Assignment of peak 30 not found in chemical shift list. *** WARNING: Assignment of peak 31 not found in chemical shift list. *** WARNING: Assignment of peak 39 not found in chemical shift list. *** WARNING: Assignment of peak 40 not found in chemical shift list. *** WARNING: Assignment of peak 41 not found in chemical shift list. *** WARNING: Assignment of peak 42 not found in chemical shift list. *** WARNING: Assignment of peak 43 not found in chemical shift list. *** WARNING: Assignment of peak 44 not found in chemical shift list. *** WARNING: Assignment of peak 45 not found in chemical shift list. *** WARNING: Assignment of peak 46 not found in chemical shift list. *** WARNING: Assignment of peak 47 not found in chemical shift list. *** WARNING: Assignment of peak 48 not found in chemical shift list. *** WARNING: Assignment of peak 49 not found in chemical shift list. *** WARNING: Assignment of peak 50 not found in chemical shift list. *** WARNING: Assignment of peak 51 not found in chemical shift list. *** WARNING: Assignment of peak 52 not found in chemical shift list. *** WARNING: Assignment of peak 53 not found in chemical shift list. *** WARNING: Assignment of peak 54 not found in chemical shift list. *** WARNING: Assignment of peak 55 not found in chemical shift list. *** WARNING: Assignment of peak 56 not found in chemical shift list. *** WARNING: Assignment of peak 57 not found in chemical shift list. *** WARNING: Assignment of peak 58 not found in chemical shift list. *** WARNING: Assignment of peak 59 not found in chemical shift list. *** WARNING: Assignment of peak 60 not found in chemical shift list. *** WARNING: Assignment of peak 61 not found in chemical shift list. *** WARNING: Assignment of peak 62 not found in chemical shift list. *** WARNING: Assignment of peak 63 not found in chemical shift list. *** WARNING: Assignment of peak 64 not found in chemical shift list. *** WARNING: Assignment of peak 65 not found in chemical shift list. *** WARNING: Assignment of peak 66 not found in chemical shift list. *** WARNING: Assignment of peak 67 not found in chemical shift list. *** WARNING: Assignment of peak 68 not found in chemical shift list. *** WARNING: Assignment of peak 69 not found in chemical shift list. *** WARNING: Assignment of peak 70 not found in chemical shift list. *** WARNING: Assignment of peak 71 not found in chemical shift list. *** WARNING: Assignment of peak 72 not found in chemical shift list. *** WARNING: Assignment of peak 73 not found in chemical shift list. *** WARNING: Assignment of peak 74 not found in chemical shift list. *** WARNING: Assignment of peak 75 not found in chemical shift list. *** WARNING: Assignment of peak 76 not found in chemical shift list. *** WARNING: Assignment of peak 77 not found in chemical shift list. *** WARNING: Assignment of peak 78 not found in chemical shift list. *** WARNING: Assignment of peak 79 not found in chemical shift list. *** WARNING: Assignment of peak 80 not found in chemical shift list. *** WARNING: Assignment of peak 81 not found in chemical shift list. *** WARNING: Assignment of peak 82 not found in chemical shift list. *** WARNING: Assignment of peak 83 not found in chemical shift list. *** WARNING: Assignment of peak 84 not found in chemical shift list. *** WARNING: Assignment of peak 85 not found in chemical shift list. *** WARNING: Assignment of peak 86 not found in chemical shift list. *** WARNING: Assignment of peak 87 not found in chemical shift list. *** WARNING: Assignment of peak 88 not found in chemical shift list. *** WARNING: Assignment of peak 89 not found in chemical shift list. *** WARNING: Assignment of peak 90 not found in chemical shift list. *** WARNING: Assignment of peak 91 not found in chemical shift list. *** WARNING: Assignment of peak 92 not found in chemical shift list. *** WARNING: Assignment of peak 93 not found in chemical shift list. *** WARNING: Assignment of peak 94 not found in chemical shift list. *** WARNING: Assignment of peak 95 not found in chemical shift list. *** WARNING: Assignment of peak 96 not found in chemical shift list. *** WARNING: Assignment of peak 98 not found in chemical shift list. *** WARNING: Assignment of peak 99 not found in chemical shift list. *** WARNING: Assignment of peak 100 not found in chemical shift list. *** WARNING: Assignment of peak 101 not found in chemical shift list. *** WARNING: Assignment of peak 102 not found in chemical shift list. *** WARNING: Assignment of peak 103 not found in chemical shift list. *** WARNING: Assignment of peak 106 not found in chemical shift list. *** WARNING: Assignment of peak 107 not found in chemical shift list. *** WARNING: Assignment of peak 108 not found in chemical shift list. *** WARNING: Assignment of peak 109 not found in chemical shift list. *** WARNING: Assignment of peak 110 not found in chemical shift list. *** WARNING: Assignment of peak 111 not found in chemical shift list. *** WARNING: Assignment of peak 112 not found in chemical shift list. *** WARNING: Assignment of peak 113 not found in chemical shift list. *** WARNING: Assignment of peak 114 not found in chemical shift list. *** WARNING: Assignment of peak 115 not found in chemical shift list. *** WARNING: Assignment of peak 116 not found in chemical shift list. *** WARNING: Assignment of peak 117 not found in chemical shift list. *** WARNING: Assignment of peak 118 not found in chemical shift list. *** WARNING: Assignment of peak 119 not found in chemical shift list. *** WARNING: Assignment of peak 121 not found in chemical shift list. *** WARNING: Assignment of peak 122 not found in chemical shift list. *** WARNING: Assignment of peak 123 not found in chemical shift list. *** WARNING: Assignment of peak 124 not found in chemical shift list. *** WARNING: Assignment of peak 125 not found in chemical shift list. *** WARNING: Assignment of peak 126 not found in chemical shift list. *** WARNING: Assignment of peak 127 not found in chemical shift list. *** WARNING: Assignment of peak 129 not found in chemical shift list. *** WARNING: Assignment of peak 130 not found in chemical shift list. *** WARNING: Assignment of peak 131 not found in chemical shift list. *** WARNING: Assignment of peak 132 not found in chemical shift list. *** WARNING: Assignment of peak 133 not found in chemical shift list. *** WARNING: Assignment of peak 134 not found in chemical shift list. *** WARNING: Assignment of peak 135 not found in chemical shift list. *** WARNING: Assignment of peak 136 not found in chemical shift list. *** WARNING: Assignment of peak 137 not found in chemical shift list. *** WARNING: Assignment of peak 138 not found in chemical shift list. *** WARNING: Assignment of peak 139 not found in chemical shift list. *** WARNING: Assignment of peak 140 not found in chemical shift list. *** WARNING: Assignment of peak 141 not found in chemical shift list. *** WARNING: Assignment of peak 142 not found in chemical shift list. *** WARNING: Assignment of peak 143 not found in chemical shift list. *** WARNING: Assignment of peak 144 not found in chemical shift list. *** WARNING: Assignment of peak 145 not found in chemical shift list. *** WARNING: Assignment of peak 146 not found in chemical shift list. *** WARNING: Assignment of peak 147 not found in chemical shift list. *** WARNING: Assignment of peak 148 not found in chemical shift list. *** WARNING: Assignment of peak 149 not found in chemical shift list. *** WARNING: Assignment of peak 150 not found in chemical shift list. *** WARNING: Assignment of peak 151 not found in chemical shift list. *** WARNING: Assignment of peak 152 not found in chemical shift list. *** WARNING: Assignment of peak 153 not found in chemical shift list. *** WARNING: Assignment of peak 154 not found in chemical shift list. *** WARNING: Assignment of peak 155 not found in chemical shift list. *** WARNING: Assignment of peak 157 not found in chemical shift list. *** WARNING: Assignment of peak 158 not found in chemical shift list. *** WARNING: Assignment of peak 159 not found in chemical shift list. *** WARNING: Assignment of peak 160 not found in chemical shift list. *** WARNING: Assignment of peak 161 not found in chemical shift list. *** WARNING: Assignment of peak 162 not found in chemical shift list. *** WARNING: Assignment of peak 163 not found in chemical shift list. *** WARNING: Assignment of peak 164 not found in chemical shift list. *** WARNING: Assignment of peak 165 not found in chemical shift list. *** WARNING: Assignment of peak 166 not found in chemical shift list. *** WARNING: Assignment of peak 167 not found in chemical shift list. *** WARNING: Assignment of peak 168 not found in chemical shift list. *** WARNING: Assignment of peak 170 not found in chemical shift list. *** WARNING: Assignment of peak 171 not found in chemical shift list. *** WARNING: Assignment of peak 172 not found in chemical shift list. *** WARNING: Assignment of peak 173 not found in chemical shift list. *** WARNING: Assignment of peak 174 not found in chemical shift list. *** WARNING: Assignment of peak 176 not found in chemical shift list. *** WARNING: Assignment of peak 177 not found in chemical shift list. *** WARNING: Assignment of peak 178 not found in chemical shift list. *** WARNING: Assignment of peak 180 not found in chemical shift list. *** WARNING: Assignment of peak 181 not found in chemical shift list. *** WARNING: Assignment of peak 182 not found in chemical shift list. *** WARNING: Assignment of peak 183 not found in chemical shift list. *** WARNING: Assignment of peak 184 not found in chemical shift list. *** WARNING: Assignment of peak 185 not found in chemical shift list. *** WARNING: Assignment of peak 186 not found in chemical shift list. *** WARNING: Assignment of peak 187 not found in chemical shift list. *** WARNING: Assignment of peak 188 not found in chemical shift list. *** WARNING: Assignment of peak 189 not found in chemical shift list. *** WARNING: Assignment of peak 191 not found in chemical shift list. *** WARNING: Assignment of peak 192 not found in chemical shift list. *** WARNING: Assignment of peak 193 not found in chemical shift list. *** WARNING: Assignment of peak 194 not found in chemical shift list. *** WARNING: Assignment of peak 196 not found in chemical shift list. *** WARNING: Assignment of peak 197 not found in chemical shift list. *** WARNING: Assignment of peak 199 not found in chemical shift list. *** WARNING: Assignment of peak 202 not found in chemical shift list. *** WARNING: Assignment of peak 203 not found in chemical shift list. *** WARNING: Assignment of peak 204 not found in chemical shift list. *** WARNING: Assignment of peak 205 not found in chemical shift list. *** WARNING: Assignment of peak 206 not found in chemical shift list. *** WARNING: Assignment of peak 207 not found in chemical shift list. *** WARNING: Assignment of peak 208 not found in chemical shift list. *** WARNING: Assignment of peak 209 not found in chemical shift list. *** WARNING: Assignment of peak 210 not found in chemical shift list. *** WARNING: Assignment of peak 211 not found in chemical shift list. *** WARNING: Assignment of peak 212 not found in chemical shift list. *** WARNING: Assignment of peak 213 not found in chemical shift list. *** WARNING: Assignment of peak 214 not found in chemical shift list. *** WARNING: Assignment of peak 216 not found in chemical shift list. *** WARNING: Assignment of peak 217 not found in chemical shift list. *** WARNING: Assignment of peak 218 not found in chemical shift list. *** WARNING: Assignment of peak 219 not found in chemical shift list. *** WARNING: Assignment of peak 220 not found in chemical shift list. *** WARNING: Assignment of peak 222 not found in chemical shift list. *** WARNING: Assignment of peak 223 not found in chemical shift list. *** WARNING: Assignment of peak 224 not found in chemical shift list. *** WARNING: Assignment of peak 225 not found in chemical shift list. *** WARNING: Assignment of peak 226 not found in chemical shift list. *** WARNING: Assignment of peak 227 not found in chemical shift list. *** WARNING: Assignment of peak 228 not found in chemical shift list. *** WARNING: Assignment of peak 229 not found in chemical shift list. *** WARNING: Assignment of peak 230 not found in chemical shift list. *** WARNING: Assignment of peak 231 not found in chemical shift list. *** WARNING: Assignment of peak 232 not found in chemical shift list. *** WARNING: Assignment of peak 233 not found in chemical shift list. *** WARNING: Assignment of peak 250 not found in chemical shift list. *** WARNING: Assignment of peak 251 not found in chemical shift list. *** WARNING: Assignment of peak 252 not found in chemical shift list. *** WARNING: Assignment of peak 253 not found in chemical shift list. *** WARNING: Assignment of peak 254 not found in chemical shift list. *** WARNING: Assignment of peak 255 not found in chemical shift list. *** WARNING: Assignment of peak 256 not found in chemical shift list. *** WARNING: Assignment of peak 257 not found in chemical shift list. *** WARNING: Assignment of peak 258 not found in chemical shift list. *** WARNING: Assignment of peak 259 not found in chemical shift list. *** WARNING: Assignment of peak 260 not found in chemical shift list. *** WARNING: Assignment of peak 261 not found in chemical shift list. *** WARNING: Assignment of peak 262 not found in chemical shift list. *** WARNING: Assignment of peak 263 not found in chemical shift list. *** WARNING: Assignment of peak 264 not found in chemical shift list. *** WARNING: Assignment of peak 265 not found in chemical shift list. *** WARNING: Assignment of peak 266 not found in chemical shift list. *** WARNING: Assignment of peak 267 not found in chemical shift list. *** WARNING: Assignment of peak 268 not found in chemical shift list. *** WARNING: Assignment of peak 269 not found in chemical shift list. *** WARNING: Assignment of peak 270 not found in chemical shift list. *** WARNING: Assignment of peak 278 not found in chemical shift list. *** WARNING: Assignment of peak 279 not found in chemical shift list. *** WARNING: Assignment of peak 280 not found in chemical shift list. *** WARNING: Assignment of peak 281 not found in chemical shift list. *** WARNING: Assignment of peak 282 not found in chemical shift list. *** WARNING: Assignment of peak 283 not found in chemical shift list. *** WARNING: Assignment of peak 284 not found in chemical shift list. *** WARNING: Assignment of peak 285 not found in chemical shift list. *** WARNING: Assignment of peak 286 not found in chemical shift list. *** WARNING: Assignment of peak 287 not found in chemical shift list. *** WARNING: Assignment of peak 288 not found in chemical shift list. *** WARNING: Assignment of peak 289 not found in chemical shift list. *** WARNING: Assignment of peak 290 not found in chemical shift list. *** WARNING: Assignment of peak 291 not found in chemical shift list. *** WARNING: Assignment of peak 292 not found in chemical shift list. *** WARNING: Assignment of peak 293 not found in chemical shift list. *** WARNING: Assignment of peak 294 not found in chemical shift list. *** WARNING: Assignment of peak 295 not found in chemical shift list. *** WARNING: Assignment of peak 296 not found in chemical shift list. *** WARNING: Assignment of peak 297 not found in chemical shift list. *** WARNING: Assignment of peak 298 not found in chemical shift list. *** WARNING: Assignment of peak 299 not found in chemical shift list. *** WARNING: Assignment of peak 300 not found in chemical shift list. *** WARNING: Assignment of peak 331 not found in chemical shift list. *** WARNING: Assignment of peak 335 not found in chemical shift list. *** WARNING: Assignment of peak 336 not found in chemical shift list. *** WARNING: Assignment of peak 337 not found in chemical shift list. *** WARNING: Assignment of peak 338 not found in chemical shift list. *** WARNING: Assignment of peak 340 not found in chemical shift list. *** WARNING: Assignment of peak 341 not found in chemical shift list. *** WARNING: Assignment of peak 342 not found in chemical shift list. *** WARNING: Assignment of peak 343 not found in chemical shift list. *** WARNING: Assignment of peak 345 not found in chemical shift list. *** WARNING: Assignment of peak 346 not found in chemical shift list. *** WARNING: Assignment of peak 347 not found in chemical shift list. *** WARNING: Assignment of peak 348 not found in chemical shift list. *** WARNING: Assignment of peak 349 not found in chemical shift list. *** WARNING: Assignment of peak 350 not found in chemical shift list. *** WARNING: Assignment of peak 351 not found in chemical shift list. *** WARNING: Assignment of peak 352 not found in chemical shift list. *** WARNING: Assignment of peak 353 not found in chemical shift list. *** WARNING: Assignment of peak 355 not found in chemical shift list. *** WARNING: Assignment of peak 356 not found in chemical shift list. *** WARNING: Assignment of peak 357 not found in chemical shift list. *** WARNING: Assignment of peak 358 not found in chemical shift list. *** WARNING: Assignment of peak 359 not found in chemical shift list. *** WARNING: Assignment of peak 360 not found in chemical shift list. *** WARNING: Assignment of peak 361 not found in chemical shift list. *** WARNING: Assignment of peak 362 not found in chemical shift list. *** WARNING: Assignment of peak 363 not found in chemical shift list. *** WARNING: Assignment of peak 364 not found in chemical shift list. *** WARNING: Assignment of peak 366 not found in chemical shift list. *** WARNING: Assignment of peak 367 not found in chemical shift list. *** WARNING: Assignment of peak 368 not found in chemical shift list. *** WARNING: Assignment of peak 371 not found in chemical shift list. *** WARNING: Assignment of peak 372 not found in chemical shift list. *** WARNING: Assignment of peak 373 not found in chemical shift list. *** WARNING: Assignment of peak 374 not found in chemical shift list. *** WARNING: Assignment of peak 375 not found in chemical shift list. *** WARNING: Assignment of peak 376 not found in chemical shift list. *** WARNING: Assignment of peak 377 not found in chemical shift list. *** WARNING: Assignment of peak 378 not found in chemical shift list. *** WARNING: Assignment of peak 379 not found in chemical shift list. *** WARNING: Assignment of peak 380 not found in chemical shift list. *** WARNING: Assignment of peak 381 not found in chemical shift list. *** WARNING: Assignment of peak 382 not found in chemical shift list. *** WARNING: Assignment of peak 383 not found in chemical shift list. *** WARNING: Assignment of peak 384 not found in chemical shift list. *** WARNING: Assignment of peak 385 not found in chemical shift list. *** WARNING: Assignment of peak 386 not found in chemical shift list. *** WARNING: Assignment of peak 388 not found in chemical shift list. *** WARNING: Assignment of peak 675 not found in chemical shift list. *** WARNING: Assignment of peak 676 not found in chemical shift list. *** WARNING: Assignment of peak 677 not found in chemical shift list. *** WARNING: Assignment of peak 678 not found in chemical shift list. *** WARNING: Assignment of peak 726 not found in chemical shift list. *** WARNING: Assignment of peak 728 not found in chemical shift list. *** WARNING: Assignment of peak 729 not found in chemical shift list. *** WARNING: Assignment of peak 730 not found in chemical shift list. *** WARNING: Assignment of peak 731 not found in chemical shift list. *** WARNING: Assignment of peak 732 not found in chemical shift list. *** WARNING: Assignment of peak 733 not found in chemical shift list. *** WARNING: Assignment of peak 734 not found in chemical shift list. *** WARNING: Assignment of peak 804 not found in chemical shift list. *** WARNING: Assignment of peak 805 not found in chemical shift list. *** WARNING: Assignment of peak 806 not found in chemical shift list. *** WARNING: Assignment of peak 807 not found in chemical shift list. *** WARNING: Assignment of peak 808 not found in chemical shift list. *** WARNING: Assignment of peak 809 not found in chemical shift list. *** WARNING: Assignment of peak 810 not found in chemical shift list. *** WARNING: Assignment of peak 889 not found in chemical shift list. *** WARNING: Assignment of peak 890 not found in chemical shift list. *** WARNING: Assignment of peak 891 not found in chemical shift list. *** WARNING: Assignment of peak 892 not found in chemical shift list. *** WARNING: Assignment of peak 910 not found in chemical shift list. *** WARNING: Assignment of peak 911 not found in chemical shift list. *** WARNING: Assignment of peak 912 not found in chemical shift list. *** WARNING: Assignment of peak 913 not found in chemical shift list. *** WARNING: Assignment of peak 914 not found in chemical shift list. *** WARNING: Assignment of peak 915 not found in chemical shift list. *** WARNING: Assignment of peak 916 not found in chemical shift list. *** WARNING: Assignment of peak 917 not found in chemical shift list. *** WARNING: Assignment of peak 918 not found in chemical shift list. *** WARNING: Assignment of peak 919 not found in chemical shift list. *** WARNING: Assignment of peak 939 not found in chemical shift list. *** WARNING: Assignment of peak 940 not found in chemical shift list. *** WARNING: Assignment of peak 941 not found in chemical shift list. *** WARNING: Assignment of peak 942 not found in chemical shift list. *** WARNING: Assignment of peak 943 not found in chemical shift list. *** WARNING: Assignment of peak 944 not found in chemical shift list. *** WARNING: Assignment of peak 972 not found in chemical shift list. *** WARNING: Assignment of peak 976 not found in chemical shift list. *** WARNING: Assignment of peak 978 not found in chemical shift list. *** WARNING: Assignment of peak 979 not found in chemical shift list. *** WARNING: Assignment of peak 980 not found in chemical shift list. *** WARNING: Assignment of peak 981 not found in chemical shift list. *** WARNING: Assignment of peak 982 not found in chemical shift list. *** WARNING: Assignment of peak 983 not found in chemical shift list. *** WARNING: Assignment of peak 984 not found in chemical shift list. *** WARNING: Assignment of peak 985 not found in chemical shift list. *** WARNING: Assignment of peak 989 not found in chemical shift list. *** WARNING: Assignment of peak 990 not found in chemical shift list. *** WARNING: Assignment of peak 991 not found in chemical shift list. *** WARNING: Assignment of peak 992 not found in chemical shift list. *** WARNING: Assignment of peak 993 not found in chemical shift list. *** WARNING: Assignment of peak 1503 not found in chemical shift list. *** WARNING: Assignment of peak 1504 not found in chemical shift list. *** WARNING: Assignment of peak 1505 not found in chemical shift list. *** WARNING: Assignment of peak 1516 not found in chemical shift list. *** WARNING: Assignment of peak 1517 not found in chemical shift list. Peak list "n15no.peaks" read, 1036 peaks, 0 assignments. - peakcheck: atom shift unusual Atom shift limit1 - limit2 CD PRO 43 45.901 46.500 52.600 NE ARG+ 52 110.919 78.960 89.300 CG LEU 54 29.567 21.800 29.500 CB ARG+ 58 36.158 25.200 35.800 NE ARG+ 58 114.066 78.960 89.300 CD1 ILE 61 28.079 8.000 18.000 HA LEU 66 2.860 3.130 5.790 CE LYS+ 76 44.735 38.700 44.100 8 shifts outside expected range. - peakcheck: atom shift check Atom Residue Shift Median Deviation Peaks N LEU 45 121.488 121.509 2.440 18 HN LEU 45 7.508 7.503 0.356 18 2 shifts with spread larger than tolerance. - peakcheck: peak deviations Peak Dim Deviation Atom Residue 33 2 0.356 HN LEU 45 33 3 2.440 N LEU 45 34 2 0.356 HN LEU 45 34 3 2.440 N LEU 45 35 2 0.356 HN LEU 45 35 3 2.440 N LEU 45 36 2 0.356 HN LEU 45 36 3 2.440 N LEU 45 37 2 0.356 HN LEU 45 37 3 2.440 N LEU 45 38 2 0.356 HN LEU 45 38 3 2.440 N LEU 45 12 deviations larger than tolerance. ------------------------------------------------------------ Peak list : c13no Proton list: bc019267 - peakcheck: read prot bc019267 unknown=warn Chemical shift list "bc019267.prot" read, 463 chemical shifts. - peakcheck: read peaks c13no *** WARNING: Assignment of peak 11 not found in chemical shift list. *** WARNING: Assignment of peak 33 not found in chemical shift list. *** WARNING: Assignment of peak 34 not found in chemical shift list. *** WARNING: Assignment of peak 35 not found in chemical shift list. *** WARNING: Assignment of peak 37 not found in chemical shift list. *** WARNING: Assignment of peak 38 not found in chemical shift list. *** WARNING: Assignment of peak 42 not found in chemical shift list. *** WARNING: Assignment of peak 43 not found in chemical shift list. *** WARNING: Assignment of peak 44 not found in chemical shift list. *** WARNING: Assignment of peak 50 not found in chemical shift list. *** WARNING: Assignment of peak 51 not found in chemical shift list. *** WARNING: Assignment of peak 52 not found in chemical shift list. *** WARNING: Assignment of peak 58 not found in chemical shift list. *** WARNING: Assignment of peak 59 not found in chemical shift list. *** WARNING: Assignment of peak 60 not found in chemical shift list. *** WARNING: Assignment of peak 61 not found in chemical shift list. *** WARNING: Assignment of peak 70 not found in chemical shift list. *** WARNING: Assignment of peak 71 not found in chemical shift list. *** WARNING: Assignment of peak 73 not found in chemical shift list. *** WARNING: Assignment of peak 78 not found in chemical shift list. *** WARNING: Assignment of peak 79 not found in chemical shift list. *** WARNING: Assignment of peak 81 not found in chemical shift list. *** WARNING: Assignment of peak 83 not found in chemical shift list. *** WARNING: Assignment of peak 84 not found in chemical shift list. *** WARNING: Assignment of peak 92 not found in chemical shift list. *** WARNING: Assignment of peak 100 not found in chemical shift list. *** WARNING: Assignment of peak 101 not found in chemical shift list. *** WARNING: Assignment of peak 106 not found in chemical shift list. *** WARNING: Assignment of peak 107 not found in chemical shift list. *** WARNING: Assignment of peak 109 not found in chemical shift list. *** WARNING: Assignment of peak 112 not found in chemical shift list. *** WARNING: Assignment of peak 113 not found in chemical shift list. *** WARNING: Assignment of peak 114 not found in chemical shift list. *** WARNING: Assignment of peak 115 not found in chemical shift list. *** WARNING: Assignment of peak 117 not found in chemical shift list. *** WARNING: Assignment of peak 118 not found in chemical shift list. *** WARNING: Assignment of peak 120 not found in chemical shift list. *** WARNING: Assignment of peak 123 not found in chemical shift list. *** WARNING: Assignment of peak 124 not found in chemical shift list. *** WARNING: Assignment of peak 125 not found in chemical shift list. *** WARNING: Assignment of peak 126 not found in chemical shift list. *** WARNING: Assignment of peak 127 not found in chemical shift list. *** WARNING: Assignment of peak 132 not found in chemical shift list. *** WARNING: Assignment of peak 133 not found in chemical shift list. *** WARNING: Assignment of peak 134 not found in chemical shift list. *** WARNING: Assignment of peak 153 not found in chemical shift list. *** WARNING: Assignment of peak 155 not found in chemical shift list. *** WARNING: Assignment of peak 164 not found in chemical shift list. *** WARNING: Assignment of peak 166 not found in chemical shift list. *** WARNING: Assignment of peak 172 not found in chemical shift list. *** WARNING: Assignment of peak 175 not found in chemical shift list. *** WARNING: Assignment of peak 176 not found in chemical shift list. *** WARNING: Assignment of peak 177 not found in chemical shift list. *** WARNING: Assignment of peak 178 not found in chemical shift list. *** WARNING: Assignment of peak 198 not found in chemical shift list. *** WARNING: Assignment of peak 199 not found in chemical shift list. *** WARNING: Assignment of peak 200 not found in chemical shift list. *** WARNING: Assignment of peak 209 not found in chemical shift list. *** WARNING: Assignment of peak 211 not found in chemical shift list. *** WARNING: Assignment of peak 212 not found in chemical shift list. *** WARNING: Assignment of peak 213 not found in chemical shift list. *** WARNING: Assignment of peak 214 not found in chemical shift list. *** WARNING: Assignment of peak 215 not found in chemical shift list. *** WARNING: Assignment of peak 230 not found in chemical shift list. *** WARNING: Assignment of peak 231 not found in chemical shift list. *** WARNING: Assignment of peak 232 not found in chemical shift list. *** WARNING: Assignment of peak 233 not found in chemical shift list. *** WARNING: Assignment of peak 234 not found in chemical shift list. *** WARNING: Assignment of peak 236 not found in chemical shift list. *** WARNING: Assignment of peak 237 not found in chemical shift list. *** WARNING: Assignment of peak 238 not found in chemical shift list. *** WARNING: Assignment of peak 249 not found in chemical shift list. *** WARNING: Assignment of peak 251 not found in chemical shift list. *** WARNING: Assignment of peak 252 not found in chemical shift list. *** WARNING: Assignment of peak 260 not found in chemical shift list. *** WARNING: Assignment of peak 262 not found in chemical shift list. *** WARNING: Assignment of peak 263 not found in chemical shift list. *** WARNING: Assignment of peak 264 not found in chemical shift list. *** WARNING: Assignment of peak 265 not found in chemical shift list. *** WARNING: Assignment of peak 267 not found in chemical shift list. *** WARNING: Assignment of peak 274 not found in chemical shift list. *** WARNING: Assignment of peak 275 not found in chemical shift list. *** WARNING: Assignment of peak 276 not found in chemical shift list. *** WARNING: Assignment of peak 277 not found in chemical shift list. *** WARNING: Assignment of peak 278 not found in chemical shift list. *** WARNING: Assignment of peak 279 not found in chemical shift list. *** WARNING: Assignment of peak 280 not found in chemical shift list. *** WARNING: Assignment of peak 285 not found in chemical shift list. *** WARNING: Assignment of peak 286 not found in chemical shift list. *** WARNING: Assignment of peak 287 not found in chemical shift list. *** WARNING: Assignment of peak 288 not found in chemical shift list. *** WARNING: Assignment of peak 298 not found in chemical shift list. *** WARNING: Assignment of peak 299 not found in chemical shift list. *** WARNING: Assignment of peak 301 not found in chemical shift list. *** WARNING: Assignment of peak 302 not found in chemical shift list. *** WARNING: Assignment of peak 303 not found in chemical shift list. *** WARNING: Assignment of peak 304 not found in chemical shift list. *** WARNING: Assignment of peak 305 not found in chemical shift list. *** WARNING: Assignment of peak 306 not found in chemical shift list. *** WARNING: Assignment of peak 307 not found in chemical shift list. *** WARNING: Assignment of peak 308 not found in chemical shift list. *** WARNING: Assignment of peak 310 not found in chemical shift list. *** WARNING: Assignment of peak 320 not found in chemical shift list. *** WARNING: Assignment of peak 321 not found in chemical shift list. *** WARNING: Assignment of peak 322 not found in chemical shift list. *** WARNING: Assignment of peak 324 not found in chemical shift list. *** WARNING: Assignment of peak 334 not found in chemical shift list. *** WARNING: Assignment of peak 345 not found in chemical shift list. *** WARNING: Assignment of peak 349 not found in chemical shift list. *** WARNING: Assignment of peak 353 not found in chemical shift list. *** WARNING: Assignment of peak 355 not found in chemical shift list. *** WARNING: Assignment of peak 357 not found in chemical shift list. *** WARNING: Assignment of peak 358 not found in chemical shift list. *** WARNING: Assignment of peak 359 not found in chemical shift list. *** WARNING: Assignment of peak 360 not found in chemical shift list. *** WARNING: Assignment of peak 361 not found in chemical shift list. *** WARNING: Assignment of peak 364 not found in chemical shift list. *** WARNING: Assignment of peak 365 not found in chemical shift list. *** WARNING: Assignment of peak 366 not found in chemical shift list. *** WARNING: Assignment of peak 368 not found in chemical shift list. *** WARNING: Assignment of peak 372 not found in chemical shift list. *** WARNING: Assignment of peak 373 not found in chemical shift list. *** WARNING: Assignment of peak 380 not found in chemical shift list. *** WARNING: Assignment of peak 384 not found in chemical shift list. *** WARNING: Assignment of peak 385 not found in chemical shift list. *** WARNING: Assignment of peak 389 not found in chemical shift list. *** WARNING: Assignment of peak 390 not found in chemical shift list. *** WARNING: Assignment of peak 391 not found in chemical shift list. *** WARNING: Assignment of peak 392 not found in chemical shift list. *** WARNING: Assignment of peak 393 not found in chemical shift list. *** WARNING: Assignment of peak 398 not found in chemical shift list. *** WARNING: Assignment of peak 399 not found in chemical shift list. *** WARNING: Assignment of peak 400 not found in chemical shift list. *** WARNING: Assignment of peak 401 not found in chemical shift list. *** WARNING: Assignment of peak 404 not found in chemical shift list. *** WARNING: Assignment of peak 407 not found in chemical shift list. *** WARNING: Assignment of peak 408 not found in chemical shift list. *** WARNING: Assignment of peak 409 not found in chemical shift list. *** WARNING: Assignment of peak 410 not found in chemical shift list. *** WARNING: Assignment of peak 411 not found in chemical shift list. *** WARNING: Assignment of peak 413 not found in chemical shift list. *** WARNING: Assignment of peak 414 not found in chemical shift list. *** WARNING: Assignment of peak 415 not found in chemical shift list. *** WARNING: Assignment of peak 416 not found in chemical shift list. *** WARNING: Assignment of peak 417 not found in chemical shift list. *** WARNING: Assignment of peak 431 not found in chemical shift list. *** WARNING: Assignment of peak 435 not found in chemical shift list. *** WARNING: Assignment of peak 439 not found in chemical shift list. *** WARNING: Assignment of peak 440 not found in chemical shift list. *** WARNING: Assignment of peak 441 not found in chemical shift list. *** WARNING: Assignment of peak 444 not found in chemical shift list. *** WARNING: Assignment of peak 449 not found in chemical shift list. *** WARNING: Assignment of peak 453 not found in chemical shift list. *** WARNING: Assignment of peak 454 not found in chemical shift list. *** WARNING: Assignment of peak 455 not found in chemical shift list. *** WARNING: Assignment of peak 456 not found in chemical shift list. *** WARNING: Assignment of peak 457 not found in chemical shift list. *** WARNING: Assignment of peak 461 not found in chemical shift list. *** WARNING: Assignment of peak 463 not found in chemical shift list. *** WARNING: Assignment of peak 467 not found in chemical shift list. *** WARNING: Assignment of peak 475 not found in chemical shift list. *** WARNING: Assignment of peak 476 not found in chemical shift list. *** WARNING: Assignment of peak 477 not found in chemical shift list. *** WARNING: Assignment of peak 490 not found in chemical shift list. *** WARNING: Assignment of peak 493 not found in chemical shift list. *** WARNING: Assignment of peak 501 not found in chemical shift list. *** WARNING: Assignment of peak 510 not found in chemical shift list. *** WARNING: Assignment of peak 511 not found in chemical shift list. *** WARNING: Assignment of peak 512 not found in chemical shift list. *** WARNING: Assignment of peak 513 not found in chemical shift list. *** WARNING: Assignment of peak 514 not found in chemical shift list. *** WARNING: Assignment of peak 517 not found in chemical shift list. *** WARNING: Assignment of peak 519 not found in chemical shift list. *** WARNING: Assignment of peak 527 not found in chemical shift list. *** WARNING: Assignment of peak 541 not found in chemical shift list. *** WARNING: Assignment of peak 552 not found in chemical shift list. *** WARNING: Assignment of peak 553 not found in chemical shift list. *** WARNING: Assignment of peak 554 not found in chemical shift list. *** WARNING: Assignment of peak 560 not found in chemical shift list. *** WARNING: Assignment of peak 561 not found in chemical shift list. *** WARNING: Assignment of peak 562 not found in chemical shift list. *** WARNING: Assignment of peak 563 not found in chemical shift list. *** WARNING: Assignment of peak 564 not found in chemical shift list. *** WARNING: Assignment of peak 565 not found in chemical shift list. *** WARNING: Assignment of peak 567 not found in chemical shift list. *** WARNING: Assignment of peak 568 not found in chemical shift list. *** WARNING: Assignment of peak 569 not found in chemical shift list. *** WARNING: Assignment of peak 570 not found in chemical shift list. *** WARNING: Assignment of peak 571 not found in chemical shift list. *** WARNING: Assignment of peak 572 not found in chemical shift list. *** WARNING: Assignment of peak 573 not found in chemical shift list. *** WARNING: Assignment of peak 574 not found in chemical shift list. *** WARNING: Assignment of peak 576 not found in chemical shift list. *** WARNING: Assignment of peak 578 not found in chemical shift list. *** WARNING: Assignment of peak 579 not found in chemical shift list. *** WARNING: Assignment of peak 580 not found in chemical shift list. *** WARNING: Assignment of peak 581 not found in chemical shift list. *** WARNING: Assignment of peak 588 not found in chemical shift list. *** WARNING: Assignment of peak 590 not found in chemical shift list. *** WARNING: Assignment of peak 591 not found in chemical shift list. *** WARNING: Assignment of peak 592 not found in chemical shift list. *** WARNING: Assignment of peak 593 not found in chemical shift list. *** WARNING: Assignment of peak 595 not found in chemical shift list. *** WARNING: Assignment of peak 597 not found in chemical shift list. *** WARNING: Assignment of peak 600 not found in chemical shift list. *** WARNING: Assignment of peak 603 not found in chemical shift list. *** WARNING: Assignment of peak 605 not found in chemical shift list. *** WARNING: Assignment of peak 606 not found in chemical shift list. *** WARNING: Assignment of peak 607 not found in chemical shift list. *** WARNING: Assignment of peak 609 not found in chemical shift list. *** WARNING: Assignment of peak 611 not found in chemical shift list. *** WARNING: Assignment of peak 613 not found in chemical shift list. *** WARNING: Assignment of peak 614 not found in chemical shift list. *** WARNING: Assignment of peak 615 not found in chemical shift list. *** WARNING: Assignment of peak 618 not found in chemical shift list. *** WARNING: Assignment of peak 619 not found in chemical shift list. *** WARNING: Assignment of peak 620 not found in chemical shift list. *** WARNING: Assignment of peak 621 not found in chemical shift list. *** WARNING: Assignment of peak 622 not found in chemical shift list. *** WARNING: Assignment of peak 623 not found in chemical shift list. *** WARNING: Assignment of peak 624 not found in chemical shift list. *** WARNING: Assignment of peak 627 not found in chemical shift list. *** WARNING: Assignment of peak 628 not found in chemical shift list. *** WARNING: Assignment of peak 629 not found in chemical shift list. *** WARNING: Assignment of peak 630 not found in chemical shift list. *** WARNING: Assignment of peak 631 not found in chemical shift list. *** WARNING: Assignment of peak 632 not found in chemical shift list. *** WARNING: Assignment of peak 633 not found in chemical shift list. *** WARNING: Assignment of peak 635 not found in chemical shift list. *** WARNING: Assignment of peak 637 not found in chemical shift list. *** WARNING: Assignment of peak 638 not found in chemical shift list. *** WARNING: Assignment of peak 641 not found in chemical shift list. *** WARNING: Assignment of peak 643 not found in chemical shift list. *** WARNING: Assignment of peak 644 not found in chemical shift list. *** WARNING: Assignment of peak 647 not found in chemical shift list. *** WARNING: Assignment of peak 648 not found in chemical shift list. *** WARNING: Assignment of peak 649 not found in chemical shift list. *** WARNING: Assignment of peak 650 not found in chemical shift list. *** WARNING: Assignment of peak 652 not found in chemical shift list. *** WARNING: Assignment of peak 653 not found in chemical shift list. *** WARNING: Assignment of peak 656 not found in chemical shift list. *** WARNING: Assignment of peak 661 not found in chemical shift list. *** WARNING: Assignment of peak 662 not found in chemical shift list. *** WARNING: Assignment of peak 663 not found in chemical shift list. *** WARNING: Assignment of peak 664 not found in chemical shift list. *** WARNING: Assignment of peak 667 not found in chemical shift list. *** WARNING: Assignment of peak 668 not found in chemical shift list. *** WARNING: Assignment of peak 669 not found in chemical shift list. *** WARNING: Assignment of peak 671 not found in chemical shift list. *** WARNING: Assignment of peak 672 not found in chemical shift list. *** WARNING: Assignment of peak 673 not found in chemical shift list. *** WARNING: Assignment of peak 678 not found in chemical shift list. *** WARNING: Assignment of peak 681 not found in chemical shift list. *** WARNING: Assignment of peak 682 not found in chemical shift list. *** WARNING: Assignment of peak 683 not found in chemical shift list. *** WARNING: Assignment of peak 684 not found in chemical shift list. *** WARNING: Assignment of peak 685 not found in chemical shift list. *** WARNING: Assignment of peak 687 not found in chemical shift list. *** WARNING: Assignment of peak 697 not found in chemical shift list. *** WARNING: Assignment of peak 698 not found in chemical shift list. *** WARNING: Assignment of peak 699 not found in chemical shift list. *** WARNING: Assignment of peak 700 not found in chemical shift list. *** WARNING: Assignment of peak 701 not found in chemical shift list. *** WARNING: Assignment of peak 702 not found in chemical shift list. *** WARNING: Assignment of peak 703 not found in chemical shift list. *** WARNING: Assignment of peak 704 not found in chemical shift list. *** WARNING: Assignment of peak 705 not found in chemical shift list. *** WARNING: Assignment of peak 706 not found in chemical shift list. *** WARNING: Assignment of peak 707 not found in chemical shift list. *** WARNING: Assignment of peak 708 not found in chemical shift list. *** WARNING: Assignment of peak 710 not found in chemical shift list. *** WARNING: Assignment of peak 715 not found in chemical shift list. *** WARNING: Assignment of peak 721 not found in chemical shift list. *** WARNING: Assignment of peak 722 not found in chemical shift list. *** WARNING: Assignment of peak 727 not found in chemical shift list. *** WARNING: Assignment of peak 734 not found in chemical shift list. *** WARNING: Assignment of peak 739 not found in chemical shift list. *** WARNING: Assignment of peak 740 not found in chemical shift list. *** WARNING: Assignment of peak 741 not found in chemical shift list. *** WARNING: Assignment of peak 748 not found in chemical shift list. *** WARNING: Assignment of peak 757 not found in chemical shift list. *** WARNING: Assignment of peak 758 not found in chemical shift list. *** WARNING: Assignment of peak 759 not found in chemical shift list. *** WARNING: Assignment of peak 760 not found in chemical shift list. *** WARNING: Assignment of peak 761 not found in chemical shift list. *** WARNING: Assignment of peak 762 not found in chemical shift list. *** WARNING: Assignment of peak 763 not found in chemical shift list. *** WARNING: Assignment of peak 764 not found in chemical shift list. *** WARNING: Assignment of peak 765 not found in chemical shift list. *** WARNING: Assignment of peak 767 not found in chemical shift list. *** WARNING: Assignment of peak 775 not found in chemical shift list. *** WARNING: Assignment of peak 776 not found in chemical shift list. *** WARNING: Assignment of peak 777 not found in chemical shift list. *** WARNING: Assignment of peak 778 not found in chemical shift list. *** WARNING: Assignment of peak 782 not found in chemical shift list. *** WARNING: Assignment of peak 783 not found in chemical shift list. *** WARNING: Assignment of peak 784 not found in chemical shift list. *** WARNING: Assignment of peak 785 not found in chemical shift list. *** WARNING: Assignment of peak 791 not found in chemical shift list. *** WARNING: Assignment of peak 792 not found in chemical shift list. *** WARNING: Assignment of peak 793 not found in chemical shift list. *** WARNING: Assignment of peak 794 not found in chemical shift list. *** WARNING: Assignment of peak 797 not found in chemical shift list. *** WARNING: Assignment of peak 798 not found in chemical shift list. *** WARNING: Assignment of peak 799 not found in chemical shift list. *** WARNING: Assignment of peak 800 not found in chemical shift list. *** WARNING: Assignment of peak 801 not found in chemical shift list. *** WARNING: Assignment of peak 802 not found in chemical shift list. *** WARNING: Assignment of peak 803 not found in chemical shift list. *** WARNING: Assignment of peak 804 not found in chemical shift list. *** WARNING: Assignment of peak 805 not found in chemical shift list. *** WARNING: Assignment of peak 822 not found in chemical shift list. *** WARNING: Assignment of peak 858 not found in chemical shift list. *** WARNING: Assignment of peak 860 not found in chemical shift list. *** WARNING: Assignment of peak 861 not found in chemical shift list. *** WARNING: Assignment of peak 862 not found in chemical shift list. *** WARNING: Assignment of peak 864 not found in chemical shift list. *** WARNING: Assignment of peak 865 not found in chemical shift list. *** WARNING: Assignment of peak 867 not found in chemical shift list. *** WARNING: Assignment of peak 870 not found in chemical shift list. *** WARNING: Assignment of peak 871 not found in chemical shift list. *** WARNING: Assignment of peak 879 not found in chemical shift list. *** WARNING: Assignment of peak 880 not found in chemical shift list. *** WARNING: Assignment of peak 882 not found in chemical shift list. *** WARNING: Assignment of peak 883 not found in chemical shift list. *** WARNING: Assignment of peak 885 not found in chemical shift list. *** WARNING: Assignment of peak 906 not found in chemical shift list. *** WARNING: Assignment of peak 907 not found in chemical shift list. *** WARNING: Assignment of peak 908 not found in chemical shift list. *** WARNING: Assignment of peak 909 not found in chemical shift list. *** WARNING: Assignment of peak 910 not found in chemical shift list. *** WARNING: Assignment of peak 922 not found in chemical shift list. *** WARNING: Assignment of peak 926 not found in chemical shift list. *** WARNING: Assignment of peak 929 not found in chemical shift list. *** WARNING: Assignment of peak 930 not found in chemical shift list. *** WARNING: Assignment of peak 943 not found in chemical shift list. *** WARNING: Assignment of peak 950 not found in chemical shift list. *** WARNING: Assignment of peak 954 not found in chemical shift list. *** WARNING: Assignment of peak 968 not found in chemical shift list. *** WARNING: Assignment of peak 972 not found in chemical shift list. *** WARNING: Assignment of peak 973 not found in chemical shift list. *** WARNING: Assignment of peak 980 not found in chemical shift list. *** WARNING: Assignment of peak 981 not found in chemical shift list. *** WARNING: Assignment of peak 982 not found in chemical shift list. *** WARNING: Assignment of peak 983 not found in chemical shift list. *** WARNING: Assignment of peak 984 not found in chemical shift list. *** WARNING: Assignment of peak 1005 not found in chemical shift list. *** WARNING: Assignment of peak 1007 not found in chemical shift list. *** WARNING: Assignment of peak 1008 not found in chemical shift list. *** WARNING: Assignment of peak 1010 not found in chemical shift list. *** WARNING: Assignment of peak 1011 not found in chemical shift list. *** WARNING: Assignment of peak 1014 not found in chemical shift list. *** WARNING: Assignment of peak 1015 not found in chemical shift list. *** WARNING: Assignment of peak 1022 not found in chemical shift list. *** WARNING: Assignment of peak 1023 not found in chemical shift list. *** WARNING: Assignment of peak 1089 not found in chemical shift list. *** WARNING: Assignment of peak 1090 not found in chemical shift list. *** WARNING: Assignment of peak 1135 not found in chemical shift list. *** WARNING: Assignment of peak 1136 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 1137. *** WARNING: Assignment of peak 1138 not found in chemical shift list. *** WARNING: Assignment of peak 1176 not found in chemical shift list. *** WARNING: Assignment of peak 1177 not found in chemical shift list. *** WARNING: Assignment of peak 1178 not found in chemical shift list. *** WARNING: Assignment of peak 1179 not found in chemical shift list. *** WARNING: Assignment of peak 1180 not found in chemical shift list. *** WARNING: Assignment of peak 1181 not found in chemical shift list. *** WARNING: Assignment of peak 1182 not found in chemical shift list. *** WARNING: Assignment of peak 1183 not found in chemical shift list. *** WARNING: Assignment of peak 1184 not found in chemical shift list. *** WARNING: Assignment of peak 1185 not found in chemical shift list. *** WARNING: Assignment of peak 1186 not found in chemical shift list. *** WARNING: Assignment of peak 1187 not found in chemical shift list. *** WARNING: Assignment of peak 1188 not found in chemical shift list. *** WARNING: Assignment of peak 1243 not found in chemical shift list. *** WARNING: Assignment of peak 1244 not found in chemical shift list. *** WARNING: Assignment of peak 1245 not found in chemical shift list. *** WARNING: Assignment of peak 1246 not found in chemical shift list. *** WARNING: Assignment of peak 1247 not found in chemical shift list. *** WARNING: Assignment of peak 1248 not found in chemical shift list. *** WARNING: Assignment of peak 1249 not found in chemical shift list. *** WARNING: Assignment of peak 1250 not found in chemical shift list. *** WARNING: Assignment of peak 1251 not found in chemical shift list. *** WARNING: Assignment of peak 1283 not found in chemical shift list. *** WARNING: Assignment of peak 1284 not found in chemical shift list. *** WARNING: Assignment of peak 1285 not found in chemical shift list. *** WARNING: Assignment of peak 1477 not found in chemical shift list. *** WARNING: Assignment of peak 1499 not found in chemical shift list. *** WARNING: Assignment of peak 1500 not found in chemical shift list. *** WARNING: Assignment of peak 1501 not found in chemical shift list. *** WARNING: Assignment of peak 1502 not found in chemical shift list. *** WARNING: Assignment of peak 1503 not found in chemical shift list. *** WARNING: Assignment of peak 1531 not found in chemical shift list. *** WARNING: Assignment of peak 1534 not found in chemical shift list. *** WARNING: Assignment of peak 1535 not found in chemical shift list. *** WARNING: Assignment of peak 1536 not found in chemical shift list. *** WARNING: Assignment of peak 1537 not found in chemical shift list. *** WARNING: Assignment of peak 1538 not found in chemical shift list. *** WARNING: Assignment of peak 1595 not found in chemical shift list. *** WARNING: Assignment of peak 1596 not found in chemical shift list. *** WARNING: Assignment of peak 1631 not found in chemical shift list. *** WARNING: Assignment of peak 1632 not found in chemical shift list. *** WARNING: Assignment of peak 1633 not found in chemical shift list. *** WARNING: Assignment of peak 1634 not found in chemical shift list. *** WARNING: Assignment of peak 1635 not found in chemical shift list. *** WARNING: Assignment of peak 1636 not found in chemical shift list. *** WARNING: Assignment of peak 1667 not found in chemical shift list. *** WARNING: Assignment of peak 1668 not found in chemical shift list. *** WARNING: Assignment of peak 1669 not found in chemical shift list. *** WARNING: Assignment of peak 1670 not found in chemical shift list. *** WARNING: Assignment of peak 1687 not found in chemical shift list. *** WARNING: Assignment of peak 1688 not found in chemical shift list. *** WARNING: Assignment of peak 1689 not found in chemical shift list. *** WARNING: Assignment of peak 1690 not found in chemical shift list. *** WARNING: Assignment of peak 1691 not found in chemical shift list. *** WARNING: Assignment of peak 1692 not found in chemical shift list. *** WARNING: Assignment of peak 1693 not found in chemical shift list. *** WARNING: Assignment of peak 1694 not found in chemical shift list. *** WARNING: Assignment of peak 1727 not found in chemical shift list. *** WARNING: Assignment of peak 1728 not found in chemical shift list. *** WARNING: Assignment of peak 1765 not found in chemical shift list. *** WARNING: Assignment of peak 1817 not found in chemical shift list. *** WARNING: Assignment of peak 1818 not found in chemical shift list. Peak list "c13no.peaks" read, 1508 peaks, 447 assignments. - peakcheck: atom shift check Atom Residue Shift Median Deviation Peaks CD PRO 43 45.901 51.011 5.115 4 CB PRO 43 32.966 32.463 8.254 4 HB2 PRO 43 2.347 2.333 0.201 6 HA ASP- 44 4.629 4.589 0.043 4 HB3 ASP- 44 2.554 2.718 0.174 4 HB2 PRO 46 1.655 1.610 0.048 7 CG PRO 46 27.876 27.581 1.120 5 HG3 PRO 46 2.045 1.988 0.186 8 HA2 GLY 47 4.149 4.183 0.040 3 HB3 LEU 50 1.265 1.301 0.045 12 HB2 HIS 51 3.288 3.278 0.592 7 HB3 ARG+ 52 1.473 1.440 0.033 16 HB3 LEU 54 1.660 1.857 0.788 10 CG LEU 54 29.567 27.872 1.695 4 CD2 LEU 54 26.821 23.416 3.405 4 CB ALA 57 16.456 58.028 41.572 2 CG ARG+ 58 26.977 21.794 5.183 1 HB3 TYR 59 2.567 2.678 0.136 3 CA PHE 60 56.870 43.162 13.708 1 CB PHE 60 42.549 43.162 0.613 22 HB2 PHE 60 2.879 2.562 0.317 12 CG2 ILE 61 18.763 19.555 40.879 14 CD1 ILE 61 28.079 55.416 35.707 5 HA SER 63 3.902 3.805 0.102 3 CA THR 64 66.998 57.728 9.270 2 CB THR 64 68.606 45.374 40.848 2 CG2 THR 64 22.213 59.536 39.131 2 HB2 LEU 66 0.975 1.020 0.048 12 HB3 LEU 66 1.827 1.865 0.042 12 CG LEU 66 27.944 26.670 1.297 6 CA THR 68 66.599 25.680 40.919 3 HA THR 68 3.808 3.825 0.031 6 CB THR 68 68.847 27.208 41.639 3 CG2 THR 68 22.338 47.703 40.913 2 CA HIS 69 60.757 60.054 0.731 3 CD ARG+ 71 43.731 44.133 0.402 6 CB SER 72 66.339 59.023 41.193 3 CE LYS+ 76 44.735 42.383 2.352 1 CB LYS+ 77 32.072 32.506 0.434 2 HB3 LYS+ 77 1.895 1.926 0.032 4 HB3 ARG+ 78 1.959 2.022 0.065 6 HA LEU 82 4.289 4.317 0.037 6 CG LEU 82 26.086 25.682 0.404 4 QD2 LEU 82 0.931 0.925 0.049 6 CD2 LEU 82 22.896 25.030 2.134 3 45 shifts with spread larger than tolerance. - peakcheck: peak deviations Peak Dim Deviation Atom Residue 39 1 -0.034 HB2 PRO 46 68 3 -5.183 CG ARG+ 58 74 1 0.031 HA THR 68 74 3 40.913 CG2 THR 68 146 3 39.131 CG2 THR 64 147 2 -0.089 HA SER 63 148 1 -0.102 HA SER 63 148 2 -0.097 HA SER 63 180 3 -0.731 CA HIS 69 181 3 -0.703 CA HIS 69 182 3 -0.669 CA HIS 69 187 1 0.032 HB3 LYS+ 77 191 3 40.879 CG2 ILE 61 192 3 40.879 CG2 ILE 61 195 3 40.879 CG2 ILE 61 196 3 40.879 CG2 ILE 61 244 3 41.572 CB ALA 57 245 3 41.572 CB ALA 57 316 1 0.041 HB3 LEU 50 325 3 27.337 CD1 ILE 61 326 3 27.337 CD1 ILE 61 329 3 27.337 CD1 ILE 61 330 3 27.337 CD1 ILE 61 335 1 0.174 HB3 ASP- 44 335 2 -0.040 HA ASP- 44 343 1 -0.592 HB2 HIS 51 397 3 5.105 CD PRO 43 406 3 5.115 CD PRO 43 420 2 0.034 HA2 GLY 47 539 1 0.173 HB3 ASP- 44 539 2 0.155 HB3 ASP- 44 540 1 0.111 HB3 TYR 59 540 2 0.136 HB3 TYR 59 582 1 -0.033 HB3 ARG+ 52 582 2 -0.033 HB3 ARG+ 52 634 3 -0.503 CB PRO 43 639 3 0.434 CB LYS+ 77 738 1 0.157 HG3 PRO 46 738 2 0.186 HG3 PRO 46 738 3 1.120 CG PRO 46 755 3 -1.695 CG LEU 54 768 2 -0.067 HG3 PRO 46 787 3 -40.848 CB THR 64 809 3 -41.639 CB THR 68 810 3 -41.639 CB THR 68 811 3 -41.639 CB THR 68 817 3 -1.250 CG LEU 66 818 3 -1.246 CG LEU 66 819 3 -1.297 CG LEU 66 835 3 -40.919 CA THR 68 837 3 -40.919 CA THR 68 881 1 -0.788 HB3 LEU 54 891 3 -41.193 CB SER 72 914 3 -3.405 CD2 LEU 54 915 3 -3.329 CD2 LEU 54 944 1 0.042 HB3 LEU 66 945 1 0.045 HB2 LEU 66 955 1 -0.048 HB2 PRO 46 956 1 -0.048 HB2 PRO 46 1018 2 0.045 HB3 LEU 50 1058 1 -0.043 HA ASP- 44 1058 2 0.155 HB3 ASP- 44 1109 2 0.197 HB3 LEU 54 1110 2 0.197 HB3 LEU 54 1111 1 0.042 HB3 LEU 66 1111 2 0.038 HB3 LEU 66 1115 2 0.038 HB3 LEU 66 1116 2 0.045 HB2 LEU 66 1120 2 0.038 HB3 LEU 66 1121 2 0.038 HB3 LEU 66 1122 2 0.038 HB3 LEU 66 1130 1 -0.044 QD2 LEU 82 1153 3 35.707 CD1 ILE 61 1164 1 0.042 HB3 LEU 66 1164 3 -1.297 CG LEU 66 1165 3 -1.297 CG LEU 66 1167 1 0.042 HB3 LEU 66 1169 1 0.045 HB2 LEU 66 1169 2 0.048 HB2 LEU 66 1170 2 0.045 HB2 LEU 66 1171 2 0.045 HB2 LEU 66 1172 2 0.045 HB2 LEU 66 1175 3 -0.503 CB PRO 43 1201 1 -0.033 HB3 ARG+ 52 1202 2 -0.033 HB3 ARG+ 52 1203 1 -0.033 HB3 ARG+ 52 1203 2 -0.033 HB3 ARG+ 52 1204 2 -0.033 HB3 ARG+ 52 1205 2 -0.033 HB3 ARG+ 52 1206 2 -0.033 HB3 ARG+ 52 1207 2 -0.033 HB3 ARG+ 52 1208 2 -0.033 HB3 ARG+ 52 1210 1 -0.033 HB3 ARG+ 52 1256 1 0.032 HB3 LEU 50 1260 1 0.042 HB3 LEU 50 1272 1 0.041 HB3 LEU 50 1295 3 -0.503 CB PRO 43 1305 3 5.105 CD PRO 43 1306 3 5.115 CD PRO 43 1309 1 -0.035 HA ASP- 44 1309 2 -0.040 HA ASP- 44 1311 1 0.201 HB2 PRO 43 1311 2 0.199 HB2 PRO 43 1311 3 8.254 CB PRO 43 1321 1 -0.045 HB2 PRO 46 1321 2 -0.044 HB2 PRO 46 1322 2 -0.044 HB2 PRO 46 1323 1 -0.045 HB2 PRO 46 1330 2 -0.060 HG3 PRO 46 1331 2 -0.060 HG3 PRO 46 1332 1 -0.054 HG3 PRO 46 1332 2 -0.060 HG3 PRO 46 1333 1 -0.045 HG3 PRO 46 1334 1 0.040 HA2 GLY 47 1334 2 0.034 HA2 GLY 47 1345 1 0.202 HB3 LEU 54 1345 2 0.197 HB3 LEU 54 1346 2 0.197 HB3 LEU 54 1349 1 0.205 HB3 LEU 54 1350 3 -3.405 CD2 LEU 54 1351 3 -3.405 CD2 LEU 54 1357 3 -1.695 CG LEU 54 1358 3 -1.695 CG LEU 54 1359 3 -1.695 CG LEU 54 1360 1 0.030 HA LEU 82 1365 1 0.036 QD2 LEU 82 1365 2 0.033 QD2 LEU 82 1365 3 2.134 CD2 LEU 82 1366 1 0.037 HA LEU 82 1366 2 0.033 QD2 LEU 82 1366 3 2.134 CD2 LEU 82 1367 3 -0.404 CG LEU 82 1368 3 -0.404 CG LEU 82 1371 1 -0.044 QD2 LEU 82 1371 2 -0.049 QD2 LEU 82 1371 3 0.520 CD2 LEU 82 1397 3 0.613 CB PHE 60 1398 3 0.613 CB PHE 60 1399 1 -0.315 HB2 PHE 60 1399 2 -0.317 HB2 PHE 60 1399 3 0.613 CB PHE 60 1400 3 -13.708 CA PHE 60 1403 3 -5.616 CB THR 64 1404 3 -9.270 CA THR 64 1405 3 -9.270 CA THR 64 1406 3 35.515 CG2 THR 64 1416 3 -34.443 CA THR 68 1417 3 9.818 CG2 THR 68 1422 3 0.402 CD ARG+ 71 1423 3 0.402 CD ARG+ 71 1424 3 0.402 CD ARG+ 71 1425 3 0.402 CD ARG+ 71 1432 3 -7.316 CB SER 72 1433 3 -7.316 CB SER 72 1443 3 -2.352 CE LYS+ 76 1452 1 0.032 HB3 LYS+ 77 1452 2 0.030 HB3 LYS+ 77 1452 3 0.434 CB LYS+ 77 1456 1 0.065 HB3 ARG+ 78 1456 2 0.063 HB3 ARG+ 78 1457 2 0.062 HB3 ARG+ 78 1462 1 0.065 HB3 ARG+ 78 1463 2 0.063 HB3 ARG+ 78 1464 2 0.063 HB3 ARG+ 78 1567 3 0.792 CG2 ILE 61 1568 3 0.792 CG2 ILE 61 1569 3 0.792 CG2 ILE 61 1570 3 0.792 CG2 ILE 61 1571 3 0.792 CG2 ILE 61 1572 3 0.792 CG2 ILE 61 1573 3 0.792 CG2 ILE 61 1574 3 0.792 CG2 ILE 61 1575 3 0.792 CG2 ILE 61 1576 3 0.792 CG2 ILE 61 1606 3 0.402 CD ARG+ 71 1607 3 0.402 CD ARG+ 71 1638 2 0.197 HB3 LEU 54 1639 2 0.197 HB3 LEU 54 1642 2 0.038 HB3 LEU 66 1643 2 0.038 HB3 LEU 66 1644 2 0.038 HB3 LEU 66 1646 2 0.045 HB2 LEU 66 1647 3 -1.250 CG LEU 66 1650 2 0.045 HB2 LEU 66 1651 2 0.045 HB2 LEU 66 1655 2 0.045 HB2 LEU 66 1665 2 0.045 HB3 LEU 50 1666 2 0.045 HB3 LEU 50 1680 3 -0.404 CG LEU 82 1686 3 -0.404 CG LEU 82 1697 3 0.613 CB PHE 60 1698 2 -0.317 HB2 PHE 60 1698 3 0.613 CB PHE 60 1699 3 0.613 CB PHE 60 1700 2 -0.317 HB2 PHE 60 1700 3 0.613 CB PHE 60 1721 2 0.197 HB3 LEU 54 1741 3 0.613 CB PHE 60 1742 3 0.613 CB PHE 60 1743 3 0.613 CB PHE 60 1744 2 -0.317 HB2 PHE 60 1744 3 0.613 CB PHE 60 1745 2 -0.317 HB2 PHE 60 1745 3 0.613 CB PHE 60 1746 2 -0.317 HB2 PHE 60 1746 3 0.613 CB PHE 60 1747 3 0.613 CB PHE 60 1748 3 0.613 CB PHE 60 1749 2 -0.317 HB2 PHE 60 1749 3 0.613 CB PHE 60 1750 2 -0.317 HB2 PHE 60 1750 3 0.613 CB PHE 60 1751 3 0.613 CB PHE 60 1752 2 -0.317 HB2 PHE 60 1752 3 0.613 CB PHE 60 1867 2 -0.033 HB3 ARG+ 52 1868 2 -0.033 HB3 ARG+ 52 1870 2 -0.033 HB3 ARG+ 52 1871 2 -0.033 HB3 ARG+ 52 1874 2 0.045 HB2 LEU 66 1876 2 -0.317 HB2 PHE 60 1876 3 0.613 CB PHE 60 1877 2 -0.317 HB2 PHE 60 1877 3 0.613 CB PHE 60 1878 3 0.613 CB PHE 60 225 deviations larger than tolerance. =================== CANDID cycle 1 =================== - candid: ./init - init: read lib /s/src/cyana-1.0.6/lib/cyana.lib Library file "/s/src/cyana-1.0.6/lib/cyana.lib" read, 50 residue types. - init: read seq bc019267.seq Sequence file "bc019267.seq" read, 46 residues. - candid:loadlists: read prot bc019267.prot unknown=warn Chemical shift list "bc019267.prot" read, 463 chemical shifts. - candid:loadlists: read peaks n15no.peaks *** WARNING: Assignment of peak 1 not found in chemical shift list. *** WARNING: Assignment of peak 2 not found in chemical shift list. *** WARNING: Assignment of peak 3 not found in chemical shift list. *** WARNING: Assignment of peak 4 not found in chemical shift list. *** WARNING: Assignment of peak 5 not found in chemical shift list. *** WARNING: Assignment of peak 6 not found in chemical shift list. *** WARNING: Assignment of peak 7 not found in chemical shift list. *** WARNING: Assignment of peak 8 not found in chemical shift list. *** WARNING: Assignment of peak 9 not found in chemical shift list. *** WARNING: Assignment of peak 10 not found in chemical shift list. *** WARNING: Assignment of peak 11 not found in chemical shift list. *** WARNING: Assignment of peak 12 not found in chemical shift list. *** WARNING: Assignment of peak 13 not found in chemical shift list. *** WARNING: Assignment of peak 14 not found in chemical shift list. *** WARNING: Assignment of peak 15 not found in chemical shift list. *** WARNING: Assignment of peak 16 not found in chemical shift list. *** WARNING: Assignment of peak 17 not found in chemical shift list. *** WARNING: Assignment of peak 18 not found in chemical shift list. *** WARNING: Assignment of peak 19 not found in chemical shift list. *** WARNING: Assignment of peak 20 not found in chemical shift list. *** WARNING: Assignment of peak 21 not found in chemical shift list. *** WARNING: Assignment of peak 23 not found in chemical shift list. *** WARNING: Assignment of peak 24 not found in chemical shift list. *** WARNING: Assignment of peak 25 not found in chemical shift list. *** WARNING: Assignment of peak 26 not found in chemical shift list. *** WARNING: Assignment of peak 27 not found in chemical shift list. *** WARNING: Assignment of peak 28 not found in chemical shift list. *** WARNING: Assignment of peak 29 not found in chemical shift list. *** WARNING: Assignment of peak 30 not found in chemical shift list. *** WARNING: Assignment of peak 31 not found in chemical shift list. *** WARNING: Assignment of peak 39 not found in chemical shift list. *** WARNING: Assignment of peak 40 not found in chemical shift list. *** WARNING: Assignment of peak 41 not found in chemical shift list. *** WARNING: Assignment of peak 42 not found in chemical shift list. *** WARNING: Assignment of peak 43 not found in chemical shift list. *** WARNING: Assignment of peak 44 not found in chemical shift list. *** WARNING: Assignment of peak 45 not found in chemical shift list. *** WARNING: Assignment of peak 46 not found in chemical shift list. *** WARNING: Assignment of peak 47 not found in chemical shift list. *** WARNING: Assignment of peak 48 not found in chemical shift list. *** WARNING: Assignment of peak 49 not found in chemical shift list. *** WARNING: Assignment of peak 50 not found in chemical shift list. *** WARNING: Assignment of peak 51 not found in chemical shift list. *** WARNING: Assignment of peak 52 not found in chemical shift list. *** WARNING: Assignment of peak 53 not found in chemical shift list. *** WARNING: Assignment of peak 54 not found in chemical shift list. *** WARNING: Assignment of peak 55 not found in chemical shift list. *** WARNING: Assignment of peak 56 not found in chemical shift list. *** WARNING: Assignment of peak 57 not found in chemical shift list. *** WARNING: Assignment of peak 58 not found in chemical shift list. *** WARNING: Assignment of peak 59 not found in chemical shift list. *** WARNING: Assignment of peak 60 not found in chemical shift list. *** WARNING: Assignment of peak 61 not found in chemical shift list. *** WARNING: Assignment of peak 62 not found in chemical shift list. *** WARNING: Assignment of peak 63 not found in chemical shift list. *** WARNING: Assignment of peak 64 not found in chemical shift list. *** WARNING: Assignment of peak 65 not found in chemical shift list. *** WARNING: Assignment of peak 66 not found in chemical shift list. *** WARNING: Assignment of peak 67 not found in chemical shift list. *** WARNING: Assignment of peak 68 not found in chemical shift list. *** WARNING: Assignment of peak 69 not found in chemical shift list. *** WARNING: Assignment of peak 70 not found in chemical shift list. *** WARNING: Assignment of peak 71 not found in chemical shift list. *** WARNING: Assignment of peak 72 not found in chemical shift list. *** WARNING: Assignment of peak 73 not found in chemical shift list. *** WARNING: Assignment of peak 74 not found in chemical shift list. *** WARNING: Assignment of peak 75 not found in chemical shift list. *** WARNING: Assignment of peak 76 not found in chemical shift list. *** WARNING: Assignment of peak 77 not found in chemical shift list. *** WARNING: Assignment of peak 78 not found in chemical shift list. *** WARNING: Assignment of peak 79 not found in chemical shift list. *** WARNING: Assignment of peak 80 not found in chemical shift list. *** WARNING: Assignment of peak 81 not found in chemical shift list. *** WARNING: Assignment of peak 82 not found in chemical shift list. *** WARNING: Assignment of peak 83 not found in chemical shift list. *** WARNING: Assignment of peak 84 not found in chemical shift list. *** WARNING: Assignment of peak 85 not found in chemical shift list. *** WARNING: Assignment of peak 86 not found in chemical shift list. *** WARNING: Assignment of peak 87 not found in chemical shift list. *** WARNING: Assignment of peak 88 not found in chemical shift list. *** WARNING: Assignment of peak 89 not found in chemical shift list. *** WARNING: Assignment of peak 90 not found in chemical shift list. *** WARNING: Assignment of peak 91 not found in chemical shift list. *** WARNING: Assignment of peak 92 not found in chemical shift list. *** WARNING: Assignment of peak 93 not found in chemical shift list. *** WARNING: Assignment of peak 94 not found in chemical shift list. *** WARNING: Assignment of peak 95 not found in chemical shift list. *** WARNING: Assignment of peak 96 not found in chemical shift list. *** WARNING: Assignment of peak 98 not found in chemical shift list. *** WARNING: Assignment of peak 99 not found in chemical shift list. *** WARNING: Assignment of peak 100 not found in chemical shift list. *** WARNING: Assignment of peak 101 not found in chemical shift list. *** WARNING: Assignment of peak 102 not found in chemical shift list. *** WARNING: Assignment of peak 103 not found in chemical shift list. *** WARNING: Assignment of peak 106 not found in chemical shift list. *** WARNING: Assignment of peak 107 not found in chemical shift list. *** WARNING: Assignment of peak 108 not found in chemical shift list. *** WARNING: Assignment of peak 109 not found in chemical shift list. *** WARNING: Assignment of peak 110 not found in chemical shift list. *** WARNING: Assignment of peak 111 not found in chemical shift list. *** WARNING: Assignment of peak 112 not found in chemical shift list. *** WARNING: Assignment of peak 113 not found in chemical shift list. *** WARNING: Assignment of peak 114 not found in chemical shift list. *** WARNING: Assignment of peak 115 not found in chemical shift list. *** WARNING: Assignment of peak 116 not found in chemical shift list. *** WARNING: Assignment of peak 117 not found in chemical shift list. *** WARNING: Assignment of peak 118 not found in chemical shift list. *** WARNING: Assignment of peak 119 not found in chemical shift list. *** WARNING: Assignment of peak 121 not found in chemical shift list. *** WARNING: Assignment of peak 122 not found in chemical shift list. *** WARNING: Assignment of peak 123 not found in chemical shift list. *** WARNING: Assignment of peak 124 not found in chemical shift list. *** WARNING: Assignment of peak 125 not found in chemical shift list. *** WARNING: Assignment of peak 126 not found in chemical shift list. *** WARNING: Assignment of peak 127 not found in chemical shift list. *** WARNING: Assignment of peak 129 not found in chemical shift list. *** WARNING: Assignment of peak 130 not found in chemical shift list. *** WARNING: Assignment of peak 131 not found in chemical shift list. *** WARNING: Assignment of peak 132 not found in chemical shift list. *** WARNING: Assignment of peak 133 not found in chemical shift list. *** WARNING: Assignment of peak 134 not found in chemical shift list. *** WARNING: Assignment of peak 135 not found in chemical shift list. *** WARNING: Assignment of peak 136 not found in chemical shift list. *** WARNING: Assignment of peak 137 not found in chemical shift list. *** WARNING: Assignment of peak 138 not found in chemical shift list. *** WARNING: Assignment of peak 139 not found in chemical shift list. *** WARNING: Assignment of peak 140 not found in chemical shift list. *** WARNING: Assignment of peak 141 not found in chemical shift list. *** WARNING: Assignment of peak 142 not found in chemical shift list. *** WARNING: Assignment of peak 143 not found in chemical shift list. *** WARNING: Assignment of peak 144 not found in chemical shift list. *** WARNING: Assignment of peak 145 not found in chemical shift list. *** WARNING: Assignment of peak 146 not found in chemical shift list. *** WARNING: Assignment of peak 147 not found in chemical shift list. *** WARNING: Assignment of peak 148 not found in chemical shift list. *** WARNING: Assignment of peak 149 not found in chemical shift list. *** WARNING: Assignment of peak 150 not found in chemical shift list. *** WARNING: Assignment of peak 151 not found in chemical shift list. *** WARNING: Assignment of peak 152 not found in chemical shift list. *** WARNING: Assignment of peak 153 not found in chemical shift list. *** WARNING: Assignment of peak 154 not found in chemical shift list. *** WARNING: Assignment of peak 155 not found in chemical shift list. *** WARNING: Assignment of peak 157 not found in chemical shift list. *** WARNING: Assignment of peak 158 not found in chemical shift list. *** WARNING: Assignment of peak 159 not found in chemical shift list. *** WARNING: Assignment of peak 160 not found in chemical shift list. *** WARNING: Assignment of peak 161 not found in chemical shift list. *** WARNING: Assignment of peak 162 not found in chemical shift list. *** WARNING: Assignment of peak 163 not found in chemical shift list. *** WARNING: Assignment of peak 164 not found in chemical shift list. *** WARNING: Assignment of peak 165 not found in chemical shift list. *** WARNING: Assignment of peak 166 not found in chemical shift list. *** WARNING: Assignment of peak 167 not found in chemical shift list. *** WARNING: Assignment of peak 168 not found in chemical shift list. *** WARNING: Assignment of peak 170 not found in chemical shift list. *** WARNING: Assignment of peak 171 not found in chemical shift list. *** WARNING: Assignment of peak 172 not found in chemical shift list. *** WARNING: Assignment of peak 173 not found in chemical shift list. *** WARNING: Assignment of peak 174 not found in chemical shift list. *** WARNING: Assignment of peak 176 not found in chemical shift list. *** WARNING: Assignment of peak 177 not found in chemical shift list. *** WARNING: Assignment of peak 178 not found in chemical shift list. *** WARNING: Assignment of peak 180 not found in chemical shift list. *** WARNING: Assignment of peak 181 not found in chemical shift list. *** WARNING: Assignment of peak 182 not found in chemical shift list. *** WARNING: Assignment of peak 183 not found in chemical shift list. *** WARNING: Assignment of peak 184 not found in chemical shift list. *** WARNING: Assignment of peak 185 not found in chemical shift list. *** WARNING: Assignment of peak 186 not found in chemical shift list. *** WARNING: Assignment of peak 187 not found in chemical shift list. *** WARNING: Assignment of peak 188 not found in chemical shift list. *** WARNING: Assignment of peak 189 not found in chemical shift list. *** WARNING: Assignment of peak 191 not found in chemical shift list. *** WARNING: Assignment of peak 192 not found in chemical shift list. *** WARNING: Assignment of peak 193 not found in chemical shift list. *** WARNING: Assignment of peak 194 not found in chemical shift list. *** WARNING: Assignment of peak 196 not found in chemical shift list. *** WARNING: Assignment of peak 197 not found in chemical shift list. *** WARNING: Assignment of peak 199 not found in chemical shift list. *** WARNING: Assignment of peak 202 not found in chemical shift list. *** WARNING: Assignment of peak 203 not found in chemical shift list. *** WARNING: Assignment of peak 204 not found in chemical shift list. *** WARNING: Assignment of peak 205 not found in chemical shift list. *** WARNING: Assignment of peak 206 not found in chemical shift list. *** WARNING: Assignment of peak 207 not found in chemical shift list. *** WARNING: Assignment of peak 208 not found in chemical shift list. *** WARNING: Assignment of peak 209 not found in chemical shift list. *** WARNING: Assignment of peak 210 not found in chemical shift list. *** WARNING: Assignment of peak 211 not found in chemical shift list. *** WARNING: Assignment of peak 212 not found in chemical shift list. *** WARNING: Assignment of peak 213 not found in chemical shift list. *** WARNING: Assignment of peak 214 not found in chemical shift list. *** WARNING: Assignment of peak 216 not found in chemical shift list. *** WARNING: Assignment of peak 217 not found in chemical shift list. *** WARNING: Assignment of peak 218 not found in chemical shift list. *** WARNING: Assignment of peak 219 not found in chemical shift list. *** WARNING: Assignment of peak 220 not found in chemical shift list. *** WARNING: Assignment of peak 222 not found in chemical shift list. *** WARNING: Assignment of peak 223 not found in chemical shift list. *** WARNING: Assignment of peak 224 not found in chemical shift list. *** WARNING: Assignment of peak 225 not found in chemical shift list. *** WARNING: Assignment of peak 226 not found in chemical shift list. *** WARNING: Assignment of peak 227 not found in chemical shift list. *** WARNING: Assignment of peak 228 not found in chemical shift list. *** WARNING: Assignment of peak 229 not found in chemical shift list. *** WARNING: Assignment of peak 230 not found in chemical shift list. *** WARNING: Assignment of peak 231 not found in chemical shift list. *** WARNING: Assignment of peak 232 not found in chemical shift list. *** WARNING: Assignment of peak 233 not found in chemical shift list. *** WARNING: Assignment of peak 250 not found in chemical shift list. *** WARNING: Assignment of peak 251 not found in chemical shift list. *** WARNING: Assignment of peak 252 not found in chemical shift list. *** WARNING: Assignment of peak 253 not found in chemical shift list. *** WARNING: Assignment of peak 254 not found in chemical shift list. *** WARNING: Assignment of peak 255 not found in chemical shift list. *** WARNING: Assignment of peak 256 not found in chemical shift list. *** WARNING: Assignment of peak 257 not found in chemical shift list. *** WARNING: Assignment of peak 258 not found in chemical shift list. *** WARNING: Assignment of peak 259 not found in chemical shift list. *** WARNING: Assignment of peak 260 not found in chemical shift list. *** WARNING: Assignment of peak 261 not found in chemical shift list. *** WARNING: Assignment of peak 262 not found in chemical shift list. *** WARNING: Assignment of peak 263 not found in chemical shift list. *** WARNING: Assignment of peak 264 not found in chemical shift list. *** WARNING: Assignment of peak 265 not found in chemical shift list. *** WARNING: Assignment of peak 266 not found in chemical shift list. *** WARNING: Assignment of peak 267 not found in chemical shift list. *** WARNING: Assignment of peak 268 not found in chemical shift list. *** WARNING: Assignment of peak 269 not found in chemical shift list. *** WARNING: Assignment of peak 270 not found in chemical shift list. *** WARNING: Assignment of peak 278 not found in chemical shift list. *** WARNING: Assignment of peak 279 not found in chemical shift list. *** WARNING: Assignment of peak 280 not found in chemical shift list. *** WARNING: Assignment of peak 281 not found in chemical shift list. *** WARNING: Assignment of peak 282 not found in chemical shift list. *** WARNING: Assignment of peak 283 not found in chemical shift list. *** WARNING: Assignment of peak 284 not found in chemical shift list. *** WARNING: Assignment of peak 285 not found in chemical shift list. *** WARNING: Assignment of peak 286 not found in chemical shift list. *** WARNING: Assignment of peak 287 not found in chemical shift list. *** WARNING: Assignment of peak 288 not found in chemical shift list. *** WARNING: Assignment of peak 289 not found in chemical shift list. *** WARNING: Assignment of peak 290 not found in chemical shift list. *** WARNING: Assignment of peak 291 not found in chemical shift list. *** WARNING: Assignment of peak 292 not found in chemical shift list. *** WARNING: Assignment of peak 293 not found in chemical shift list. *** WARNING: Assignment of peak 294 not found in chemical shift list. *** WARNING: Assignment of peak 295 not found in chemical shift list. *** WARNING: Assignment of peak 296 not found in chemical shift list. *** WARNING: Assignment of peak 297 not found in chemical shift list. *** WARNING: Assignment of peak 298 not found in chemical shift list. *** WARNING: Assignment of peak 299 not found in chemical shift list. *** WARNING: Assignment of peak 300 not found in chemical shift list. *** WARNING: Assignment of peak 331 not found in chemical shift list. *** WARNING: Assignment of peak 335 not found in chemical shift list. *** WARNING: Assignment of peak 336 not found in chemical shift list. *** WARNING: Assignment of peak 337 not found in chemical shift list. *** WARNING: Assignment of peak 338 not found in chemical shift list. *** WARNING: Assignment of peak 340 not found in chemical shift list. *** WARNING: Assignment of peak 341 not found in chemical shift list. *** WARNING: Assignment of peak 342 not found in chemical shift list. *** WARNING: Assignment of peak 343 not found in chemical shift list. *** WARNING: Assignment of peak 345 not found in chemical shift list. *** WARNING: Assignment of peak 346 not found in chemical shift list. *** WARNING: Assignment of peak 347 not found in chemical shift list. *** WARNING: Assignment of peak 348 not found in chemical shift list. *** WARNING: Assignment of peak 349 not found in chemical shift list. *** WARNING: Assignment of peak 350 not found in chemical shift list. *** WARNING: Assignment of peak 351 not found in chemical shift list. *** WARNING: Assignment of peak 352 not found in chemical shift list. *** WARNING: Assignment of peak 353 not found in chemical shift list. *** WARNING: Assignment of peak 355 not found in chemical shift list. *** WARNING: Assignment of peak 356 not found in chemical shift list. *** WARNING: Assignment of peak 357 not found in chemical shift list. *** WARNING: Assignment of peak 358 not found in chemical shift list. *** WARNING: Assignment of peak 359 not found in chemical shift list. *** WARNING: Assignment of peak 360 not found in chemical shift list. *** WARNING: Assignment of peak 361 not found in chemical shift list. *** WARNING: Assignment of peak 362 not found in chemical shift list. *** WARNING: Assignment of peak 363 not found in chemical shift list. *** WARNING: Assignment of peak 364 not found in chemical shift list. *** WARNING: Assignment of peak 366 not found in chemical shift list. *** WARNING: Assignment of peak 367 not found in chemical shift list. *** WARNING: Assignment of peak 368 not found in chemical shift list. *** WARNING: Assignment of peak 371 not found in chemical shift list. *** WARNING: Assignment of peak 372 not found in chemical shift list. *** WARNING: Assignment of peak 373 not found in chemical shift list. *** WARNING: Assignment of peak 374 not found in chemical shift list. *** WARNING: Assignment of peak 375 not found in chemical shift list. *** WARNING: Assignment of peak 376 not found in chemical shift list. *** WARNING: Assignment of peak 377 not found in chemical shift list. *** WARNING: Assignment of peak 378 not found in chemical shift list. *** WARNING: Assignment of peak 379 not found in chemical shift list. *** WARNING: Assignment of peak 380 not found in chemical shift list. *** WARNING: Assignment of peak 381 not found in chemical shift list. *** WARNING: Assignment of peak 382 not found in chemical shift list. *** WARNING: Assignment of peak 383 not found in chemical shift list. *** WARNING: Assignment of peak 384 not found in chemical shift list. *** WARNING: Assignment of peak 385 not found in chemical shift list. *** WARNING: Assignment of peak 386 not found in chemical shift list. *** WARNING: Assignment of peak 388 not found in chemical shift list. *** WARNING: Assignment of peak 675 not found in chemical shift list. *** WARNING: Assignment of peak 676 not found in chemical shift list. *** WARNING: Assignment of peak 677 not found in chemical shift list. *** WARNING: Assignment of peak 678 not found in chemical shift list. *** WARNING: Assignment of peak 726 not found in chemical shift list. *** WARNING: Assignment of peak 728 not found in chemical shift list. *** WARNING: Assignment of peak 729 not found in chemical shift list. *** WARNING: Assignment of peak 730 not found in chemical shift list. *** WARNING: Assignment of peak 731 not found in chemical shift list. *** WARNING: Assignment of peak 732 not found in chemical shift list. *** WARNING: Assignment of peak 733 not found in chemical shift list. *** WARNING: Assignment of peak 734 not found in chemical shift list. *** WARNING: Assignment of peak 804 not found in chemical shift list. *** WARNING: Assignment of peak 805 not found in chemical shift list. *** WARNING: Assignment of peak 806 not found in chemical shift list. *** WARNING: Assignment of peak 807 not found in chemical shift list. *** WARNING: Assignment of peak 808 not found in chemical shift list. *** WARNING: Assignment of peak 809 not found in chemical shift list. *** WARNING: Assignment of peak 810 not found in chemical shift list. *** WARNING: Assignment of peak 889 not found in chemical shift list. *** WARNING: Assignment of peak 890 not found in chemical shift list. *** WARNING: Assignment of peak 891 not found in chemical shift list. *** WARNING: Assignment of peak 892 not found in chemical shift list. *** WARNING: Assignment of peak 910 not found in chemical shift list. *** WARNING: Assignment of peak 911 not found in chemical shift list. *** WARNING: Assignment of peak 912 not found in chemical shift list. *** WARNING: Assignment of peak 913 not found in chemical shift list. *** WARNING: Assignment of peak 914 not found in chemical shift list. *** WARNING: Assignment of peak 915 not found in chemical shift list. *** WARNING: Assignment of peak 916 not found in chemical shift list. *** WARNING: Assignment of peak 917 not found in chemical shift list. *** WARNING: Assignment of peak 918 not found in chemical shift list. *** WARNING: Assignment of peak 919 not found in chemical shift list. *** WARNING: Assignment of peak 939 not found in chemical shift list. *** WARNING: Assignment of peak 940 not found in chemical shift list. *** WARNING: Assignment of peak 941 not found in chemical shift list. *** WARNING: Assignment of peak 942 not found in chemical shift list. *** WARNING: Assignment of peak 943 not found in chemical shift list. *** WARNING: Assignment of peak 944 not found in chemical shift list. *** WARNING: Assignment of peak 972 not found in chemical shift list. *** WARNING: Assignment of peak 976 not found in chemical shift list. *** WARNING: Assignment of peak 978 not found in chemical shift list. *** WARNING: Assignment of peak 979 not found in chemical shift list. *** WARNING: Assignment of peak 980 not found in chemical shift list. *** WARNING: Assignment of peak 981 not found in chemical shift list. *** WARNING: Assignment of peak 982 not found in chemical shift list. *** WARNING: Assignment of peak 983 not found in chemical shift list. *** WARNING: Assignment of peak 984 not found in chemical shift list. *** WARNING: Assignment of peak 985 not found in chemical shift list. *** WARNING: Assignment of peak 989 not found in chemical shift list. *** WARNING: Assignment of peak 990 not found in chemical shift list. *** WARNING: Assignment of peak 991 not found in chemical shift list. *** WARNING: Assignment of peak 992 not found in chemical shift list. *** WARNING: Assignment of peak 993 not found in chemical shift list. *** WARNING: Assignment of peak 1503 not found in chemical shift list. *** WARNING: Assignment of peak 1504 not found in chemical shift list. *** WARNING: Assignment of peak 1505 not found in chemical shift list. *** WARNING: Assignment of peak 1516 not found in chemical shift list. *** WARNING: Assignment of peak 1517 not found in chemical shift list. Peak list "n15no.peaks" read, 1036 peaks, 0 assignments. - candid:loadlists: read prot bc019267.prot unknown=warn append Chemical shift list "bc019267.prot" read, 463 chemical shifts. - candid:loadlists: read peaks c13no.peaks append *** WARNING: Assignment of peak 11 not found in chemical shift list. *** WARNING: Assignment of peak 33 not found in chemical shift list. *** WARNING: Assignment of peak 34 not found in chemical shift list. *** WARNING: Assignment of peak 35 not found in chemical shift list. *** WARNING: Assignment of peak 37 not found in chemical shift list. *** WARNING: Assignment of peak 38 not found in chemical shift list. *** WARNING: Assignment of peak 42 not found in chemical shift list. *** WARNING: Assignment of peak 43 not found in chemical shift list. *** WARNING: Assignment of peak 44 not found in chemical shift list. *** WARNING: Assignment of peak 50 not found in chemical shift list. *** WARNING: Assignment of peak 51 not found in chemical shift list. *** WARNING: Assignment of peak 52 not found in chemical shift list. *** WARNING: Assignment of peak 58 not found in chemical shift list. *** WARNING: Assignment of peak 59 not found in chemical shift list. *** WARNING: Assignment of peak 60 not found in chemical shift list. *** WARNING: Assignment of peak 61 not found in chemical shift list. *** WARNING: Assignment of peak 70 not found in chemical shift list. *** WARNING: Assignment of peak 71 not found in chemical shift list. *** WARNING: Assignment of peak 73 not found in chemical shift list. *** WARNING: Assignment of peak 78 not found in chemical shift list. *** WARNING: Assignment of peak 79 not found in chemical shift list. *** WARNING: Assignment of peak 81 not found in chemical shift list. *** WARNING: Assignment of peak 83 not found in chemical shift list. *** WARNING: Assignment of peak 84 not found in chemical shift list. *** WARNING: Assignment of peak 92 not found in chemical shift list. *** WARNING: Assignment of peak 100 not found in chemical shift list. *** WARNING: Assignment of peak 101 not found in chemical shift list. *** WARNING: Assignment of peak 106 not found in chemical shift list. *** WARNING: Assignment of peak 107 not found in chemical shift list. *** WARNING: Assignment of peak 109 not found in chemical shift list. *** WARNING: Assignment of peak 112 not found in chemical shift list. *** WARNING: Assignment of peak 113 not found in chemical shift list. *** WARNING: Assignment of peak 114 not found in chemical shift list. *** WARNING: Assignment of peak 115 not found in chemical shift list. *** WARNING: Assignment of peak 117 not found in chemical shift list. *** WARNING: Assignment of peak 118 not found in chemical shift list. *** WARNING: Assignment of peak 120 not found in chemical shift list. *** WARNING: Assignment of peak 123 not found in chemical shift list. *** WARNING: Assignment of peak 124 not found in chemical shift list. *** WARNING: Assignment of peak 125 not found in chemical shift list. *** WARNING: Assignment of peak 126 not found in chemical shift list. *** WARNING: Assignment of peak 127 not found in chemical shift list. *** WARNING: Assignment of peak 132 not found in chemical shift list. *** WARNING: Assignment of peak 133 not found in chemical shift list. *** WARNING: Assignment of peak 134 not found in chemical shift list. *** WARNING: Assignment of peak 153 not found in chemical shift list. *** WARNING: Assignment of peak 155 not found in chemical shift list. *** WARNING: Assignment of peak 164 not found in chemical shift list. *** WARNING: Assignment of peak 166 not found in chemical shift list. *** WARNING: Assignment of peak 172 not found in chemical shift list. *** WARNING: Assignment of peak 175 not found in chemical shift list. *** WARNING: Assignment of peak 176 not found in chemical shift list. *** WARNING: Assignment of peak 177 not found in chemical shift list. *** WARNING: Assignment of peak 178 not found in chemical shift list. *** WARNING: Assignment of peak 198 not found in chemical shift list. *** WARNING: Assignment of peak 199 not found in chemical shift list. *** WARNING: Assignment of peak 200 not found in chemical shift list. *** WARNING: Assignment of peak 209 not found in chemical shift list. *** WARNING: Assignment of peak 211 not found in chemical shift list. *** WARNING: Assignment of peak 212 not found in chemical shift list. *** WARNING: Assignment of peak 213 not found in chemical shift list. *** WARNING: Assignment of peak 214 not found in chemical shift list. *** WARNING: Assignment of peak 215 not found in chemical shift list. *** WARNING: Assignment of peak 230 not found in chemical shift list. *** WARNING: Assignment of peak 231 not found in chemical shift list. *** WARNING: Assignment of peak 232 not found in chemical shift list. *** WARNING: Assignment of peak 233 not found in chemical shift list. *** WARNING: Assignment of peak 234 not found in chemical shift list. *** WARNING: Assignment of peak 236 not found in chemical shift list. *** WARNING: Assignment of peak 237 not found in chemical shift list. *** WARNING: Assignment of peak 238 not found in chemical shift list. *** WARNING: Assignment of peak 249 not found in chemical shift list. *** WARNING: Assignment of peak 251 not found in chemical shift list. *** WARNING: Assignment of peak 252 not found in chemical shift list. *** WARNING: Assignment of peak 260 not found in chemical shift list. *** WARNING: Assignment of peak 262 not found in chemical shift list. *** WARNING: Assignment of peak 263 not found in chemical shift list. *** WARNING: Assignment of peak 264 not found in chemical shift list. *** WARNING: Assignment of peak 265 not found in chemical shift list. *** WARNING: Assignment of peak 267 not found in chemical shift list. *** WARNING: Assignment of peak 274 not found in chemical shift list. *** WARNING: Assignment of peak 275 not found in chemical shift list. *** WARNING: Assignment of peak 276 not found in chemical shift list. *** WARNING: Assignment of peak 277 not found in chemical shift list. *** WARNING: Assignment of peak 278 not found in chemical shift list. *** WARNING: Assignment of peak 279 not found in chemical shift list. *** WARNING: Assignment of peak 280 not found in chemical shift list. *** WARNING: Assignment of peak 285 not found in chemical shift list. *** WARNING: Assignment of peak 286 not found in chemical shift list. *** WARNING: Assignment of peak 287 not found in chemical shift list. *** WARNING: Assignment of peak 288 not found in chemical shift list. *** WARNING: Assignment of peak 298 not found in chemical shift list. *** WARNING: Assignment of peak 299 not found in chemical shift list. *** WARNING: Assignment of peak 301 not found in chemical shift list. *** WARNING: Assignment of peak 302 not found in chemical shift list. *** WARNING: Assignment of peak 303 not found in chemical shift list. *** WARNING: Assignment of peak 304 not found in chemical shift list. *** WARNING: Assignment of peak 305 not found in chemical shift list. *** WARNING: Assignment of peak 306 not found in chemical shift list. *** WARNING: Assignment of peak 307 not found in chemical shift list. *** WARNING: Assignment of peak 308 not found in chemical shift list. *** WARNING: Assignment of peak 310 not found in chemical shift list. *** WARNING: Assignment of peak 320 not found in chemical shift list. *** WARNING: Assignment of peak 321 not found in chemical shift list. *** WARNING: Assignment of peak 322 not found in chemical shift list. *** WARNING: Assignment of peak 324 not found in chemical shift list. *** WARNING: Assignment of peak 334 not found in chemical shift list. *** WARNING: Assignment of peak 345 not found in chemical shift list. *** WARNING: Assignment of peak 349 not found in chemical shift list. *** WARNING: Assignment of peak 353 not found in chemical shift list. *** WARNING: Assignment of peak 355 not found in chemical shift list. *** WARNING: Assignment of peak 357 not found in chemical shift list. *** WARNING: Assignment of peak 358 not found in chemical shift list. *** WARNING: Assignment of peak 359 not found in chemical shift list. *** WARNING: Assignment of peak 360 not found in chemical shift list. *** WARNING: Assignment of peak 361 not found in chemical shift list. *** WARNING: Assignment of peak 364 not found in chemical shift list. *** WARNING: Assignment of peak 365 not found in chemical shift list. *** WARNING: Assignment of peak 366 not found in chemical shift list. *** WARNING: Assignment of peak 368 not found in chemical shift list. *** WARNING: Assignment of peak 372 not found in chemical shift list. *** WARNING: Assignment of peak 373 not found in chemical shift list. *** WARNING: Assignment of peak 380 not found in chemical shift list. *** WARNING: Assignment of peak 384 not found in chemical shift list. *** WARNING: Assignment of peak 385 not found in chemical shift list. *** WARNING: Assignment of peak 389 not found in chemical shift list. *** WARNING: Assignment of peak 390 not found in chemical shift list. *** WARNING: Assignment of peak 391 not found in chemical shift list. *** WARNING: Assignment of peak 392 not found in chemical shift list. *** WARNING: Assignment of peak 393 not found in chemical shift list. *** WARNING: Assignment of peak 398 not found in chemical shift list. *** WARNING: Assignment of peak 399 not found in chemical shift list. *** WARNING: Assignment of peak 400 not found in chemical shift list. *** WARNING: Assignment of peak 401 not found in chemical shift list. *** WARNING: Assignment of peak 404 not found in chemical shift list. *** WARNING: Assignment of peak 407 not found in chemical shift list. *** WARNING: Assignment of peak 408 not found in chemical shift list. *** WARNING: Assignment of peak 409 not found in chemical shift list. *** WARNING: Assignment of peak 410 not found in chemical shift list. *** WARNING: Assignment of peak 411 not found in chemical shift list. *** WARNING: Assignment of peak 413 not found in chemical shift list. *** WARNING: Assignment of peak 414 not found in chemical shift list. *** WARNING: Assignment of peak 415 not found in chemical shift list. *** WARNING: Assignment of peak 416 not found in chemical shift list. *** WARNING: Assignment of peak 417 not found in chemical shift list. *** WARNING: Assignment of peak 431 not found in chemical shift list. *** WARNING: Assignment of peak 435 not found in chemical shift list. *** WARNING: Assignment of peak 439 not found in chemical shift list. *** WARNING: Assignment of peak 440 not found in chemical shift list. *** WARNING: Assignment of peak 441 not found in chemical shift list. *** WARNING: Assignment of peak 444 not found in chemical shift list. *** WARNING: Assignment of peak 449 not found in chemical shift list. *** WARNING: Assignment of peak 453 not found in chemical shift list. *** WARNING: Assignment of peak 454 not found in chemical shift list. *** WARNING: Assignment of peak 455 not found in chemical shift list. *** WARNING: Assignment of peak 456 not found in chemical shift list. *** WARNING: Assignment of peak 457 not found in chemical shift list. *** WARNING: Assignment of peak 461 not found in chemical shift list. *** WARNING: Assignment of peak 463 not found in chemical shift list. *** WARNING: Assignment of peak 467 not found in chemical shift list. *** WARNING: Assignment of peak 475 not found in chemical shift list. *** WARNING: Assignment of peak 476 not found in chemical shift list. *** WARNING: Assignment of peak 477 not found in chemical shift list. *** WARNING: Assignment of peak 490 not found in chemical shift list. *** WARNING: Assignment of peak 493 not found in chemical shift list. *** WARNING: Assignment of peak 501 not found in chemical shift list. *** WARNING: Assignment of peak 510 not found in chemical shift list. *** WARNING: Assignment of peak 511 not found in chemical shift list. *** WARNING: Assignment of peak 512 not found in chemical shift list. *** WARNING: Assignment of peak 513 not found in chemical shift list. *** WARNING: Assignment of peak 514 not found in chemical shift list. *** WARNING: Assignment of peak 517 not found in chemical shift list. *** WARNING: Assignment of peak 519 not found in chemical shift list. *** WARNING: Assignment of peak 527 not found in chemical shift list. *** WARNING: Assignment of peak 541 not found in chemical shift list. *** WARNING: Assignment of peak 552 not found in chemical shift list. *** WARNING: Assignment of peak 553 not found in chemical shift list. *** WARNING: Assignment of peak 554 not found in chemical shift list. *** WARNING: Assignment of peak 560 not found in chemical shift list. *** WARNING: Assignment of peak 561 not found in chemical shift list. *** WARNING: Assignment of peak 562 not found in chemical shift list. *** WARNING: Assignment of peak 563 not found in chemical shift list. *** WARNING: Assignment of peak 564 not found in chemical shift list. *** WARNING: Assignment of peak 565 not found in chemical shift list. *** WARNING: Assignment of peak 567 not found in chemical shift list. *** WARNING: Assignment of peak 568 not found in chemical shift list. *** WARNING: Assignment of peak 569 not found in chemical shift list. *** WARNING: Assignment of peak 570 not found in chemical shift list. *** WARNING: Assignment of peak 571 not found in chemical shift list. *** WARNING: Assignment of peak 572 not found in chemical shift list. *** WARNING: Assignment of peak 573 not found in chemical shift list. *** WARNING: Assignment of peak 574 not found in chemical shift list. *** WARNING: Assignment of peak 576 not found in chemical shift list. *** WARNING: Assignment of peak 578 not found in chemical shift list. *** WARNING: Assignment of peak 579 not found in chemical shift list. *** WARNING: Assignment of peak 580 not found in chemical shift list. *** WARNING: Assignment of peak 581 not found in chemical shift list. *** WARNING: Assignment of peak 588 not found in chemical shift list. *** WARNING: Assignment of peak 590 not found in chemical shift list. *** WARNING: Assignment of peak 591 not found in chemical shift list. *** WARNING: Assignment of peak 592 not found in chemical shift list. *** WARNING: Assignment of peak 593 not found in chemical shift list. *** WARNING: Assignment of peak 595 not found in chemical shift list. *** WARNING: Assignment of peak 597 not found in chemical shift list. *** WARNING: Assignment of peak 600 not found in chemical shift list. *** WARNING: Assignment of peak 603 not found in chemical shift list. *** WARNING: Assignment of peak 605 not found in chemical shift list. *** WARNING: Assignment of peak 606 not found in chemical shift list. *** WARNING: Assignment of peak 607 not found in chemical shift list. *** WARNING: Assignment of peak 609 not found in chemical shift list. *** WARNING: Assignment of peak 611 not found in chemical shift list. *** WARNING: Assignment of peak 613 not found in chemical shift list. *** WARNING: Assignment of peak 614 not found in chemical shift list. *** WARNING: Assignment of peak 615 not found in chemical shift list. *** WARNING: Assignment of peak 618 not found in chemical shift list. *** WARNING: Assignment of peak 619 not found in chemical shift list. *** WARNING: Assignment of peak 620 not found in chemical shift list. *** WARNING: Assignment of peak 621 not found in chemical shift list. *** WARNING: Assignment of peak 622 not found in chemical shift list. *** WARNING: Assignment of peak 623 not found in chemical shift list. *** WARNING: Assignment of peak 624 not found in chemical shift list. *** WARNING: Assignment of peak 627 not found in chemical shift list. *** WARNING: Assignment of peak 628 not found in chemical shift list. *** WARNING: Assignment of peak 629 not found in chemical shift list. *** WARNING: Assignment of peak 630 not found in chemical shift list. *** WARNING: Assignment of peak 631 not found in chemical shift list. *** WARNING: Assignment of peak 632 not found in chemical shift list. *** WARNING: Assignment of peak 633 not found in chemical shift list. *** WARNING: Assignment of peak 635 not found in chemical shift list. *** WARNING: Assignment of peak 637 not found in chemical shift list. *** WARNING: Assignment of peak 638 not found in chemical shift list. *** WARNING: Assignment of peak 641 not found in chemical shift list. *** WARNING: Assignment of peak 643 not found in chemical shift list. *** WARNING: Assignment of peak 644 not found in chemical shift list. *** WARNING: Assignment of peak 647 not found in chemical shift list. *** WARNING: Assignment of peak 648 not found in chemical shift list. *** WARNING: Assignment of peak 649 not found in chemical shift list. *** WARNING: Assignment of peak 650 not found in chemical shift list. *** WARNING: Assignment of peak 652 not found in chemical shift list. *** WARNING: Assignment of peak 653 not found in chemical shift list. *** WARNING: Assignment of peak 656 not found in chemical shift list. *** WARNING: Assignment of peak 661 not found in chemical shift list. *** WARNING: Assignment of peak 662 not found in chemical shift list. *** WARNING: Assignment of peak 663 not found in chemical shift list. *** WARNING: Assignment of peak 664 not found in chemical shift list. *** WARNING: Assignment of peak 667 not found in chemical shift list. *** WARNING: Assignment of peak 668 not found in chemical shift list. *** WARNING: Assignment of peak 669 not found in chemical shift list. *** WARNING: Assignment of peak 671 not found in chemical shift list. *** WARNING: Assignment of peak 672 not found in chemical shift list. *** WARNING: Assignment of peak 673 not found in chemical shift list. *** WARNING: Assignment of peak 678 not found in chemical shift list. *** WARNING: Assignment of peak 681 not found in chemical shift list. *** WARNING: Assignment of peak 682 not found in chemical shift list. *** WARNING: Assignment of peak 683 not found in chemical shift list. *** WARNING: Assignment of peak 684 not found in chemical shift list. *** WARNING: Assignment of peak 685 not found in chemical shift list. *** WARNING: Assignment of peak 687 not found in chemical shift list. *** WARNING: Assignment of peak 697 not found in chemical shift list. *** WARNING: Assignment of peak 698 not found in chemical shift list. *** WARNING: Assignment of peak 699 not found in chemical shift list. *** WARNING: Assignment of peak 700 not found in chemical shift list. *** WARNING: Assignment of peak 701 not found in chemical shift list. *** WARNING: Assignment of peak 702 not found in chemical shift list. *** WARNING: Assignment of peak 703 not found in chemical shift list. *** WARNING: Assignment of peak 704 not found in chemical shift list. *** WARNING: Assignment of peak 705 not found in chemical shift list. *** WARNING: Assignment of peak 706 not found in chemical shift list. *** WARNING: Assignment of peak 707 not found in chemical shift list. *** WARNING: Assignment of peak 708 not found in chemical shift list. *** WARNING: Assignment of peak 710 not found in chemical shift list. *** WARNING: Assignment of peak 715 not found in chemical shift list. *** WARNING: Assignment of peak 721 not found in chemical shift list. *** WARNING: Assignment of peak 722 not found in chemical shift list. *** WARNING: Assignment of peak 727 not found in chemical shift list. *** WARNING: Assignment of peak 734 not found in chemical shift list. *** WARNING: Assignment of peak 739 not found in chemical shift list. *** WARNING: Assignment of peak 740 not found in chemical shift list. *** WARNING: Assignment of peak 741 not found in chemical shift list. *** WARNING: Assignment of peak 748 not found in chemical shift list. *** WARNING: Assignment of peak 757 not found in chemical shift list. *** WARNING: Assignment of peak 758 not found in chemical shift list. *** WARNING: Assignment of peak 759 not found in chemical shift list. *** WARNING: Assignment of peak 760 not found in chemical shift list. *** WARNING: Assignment of peak 761 not found in chemical shift list. *** WARNING: Assignment of peak 762 not found in chemical shift list. *** WARNING: Assignment of peak 763 not found in chemical shift list. *** WARNING: Assignment of peak 764 not found in chemical shift list. *** WARNING: Assignment of peak 765 not found in chemical shift list. *** WARNING: Assignment of peak 767 not found in chemical shift list. *** WARNING: Assignment of peak 775 not found in chemical shift list. *** WARNING: Assignment of peak 776 not found in chemical shift list. *** WARNING: Assignment of peak 777 not found in chemical shift list. *** WARNING: Assignment of peak 778 not found in chemical shift list. *** WARNING: Assignment of peak 782 not found in chemical shift list. *** WARNING: Assignment of peak 783 not found in chemical shift list. *** WARNING: Assignment of peak 784 not found in chemical shift list. *** WARNING: Assignment of peak 785 not found in chemical shift list. *** WARNING: Assignment of peak 791 not found in chemical shift list. *** WARNING: Assignment of peak 792 not found in chemical shift list. *** WARNING: Assignment of peak 793 not found in chemical shift list. *** WARNING: Assignment of peak 794 not found in chemical shift list. *** WARNING: Assignment of peak 797 not found in chemical shift list. *** WARNING: Assignment of peak 798 not found in chemical shift list. *** WARNING: Assignment of peak 799 not found in chemical shift list. *** WARNING: Assignment of peak 800 not found in chemical shift list. *** WARNING: Assignment of peak 801 not found in chemical shift list. *** WARNING: Assignment of peak 802 not found in chemical shift list. *** WARNING: Assignment of peak 803 not found in chemical shift list. *** WARNING: Assignment of peak 804 not found in chemical shift list. *** WARNING: Assignment of peak 805 not found in chemical shift list. *** WARNING: Assignment of peak 822 not found in chemical shift list. *** WARNING: Assignment of peak 858 not found in chemical shift list. *** WARNING: Assignment of peak 860 not found in chemical shift list. *** WARNING: Assignment of peak 861 not found in chemical shift list. *** WARNING: Assignment of peak 862 not found in chemical shift list. *** WARNING: Assignment of peak 864 not found in chemical shift list. *** WARNING: Assignment of peak 865 not found in chemical shift list. *** WARNING: Assignment of peak 867 not found in chemical shift list. *** WARNING: Assignment of peak 870 not found in chemical shift list. *** WARNING: Assignment of peak 871 not found in chemical shift list. *** WARNING: Assignment of peak 879 not found in chemical shift list. *** WARNING: Assignment of peak 880 not found in chemical shift list. *** WARNING: Assignment of peak 882 not found in chemical shift list. *** WARNING: Assignment of peak 883 not found in chemical shift list. *** WARNING: Assignment of peak 885 not found in chemical shift list. *** WARNING: Assignment of peak 906 not found in chemical shift list. *** WARNING: Assignment of peak 907 not found in chemical shift list. *** WARNING: Assignment of peak 908 not found in chemical shift list. *** WARNING: Assignment of peak 909 not found in chemical shift list. *** WARNING: Assignment of peak 910 not found in chemical shift list. *** WARNING: Assignment of peak 922 not found in chemical shift list. *** WARNING: Assignment of peak 926 not found in chemical shift list. *** WARNING: Assignment of peak 929 not found in chemical shift list. *** WARNING: Assignment of peak 930 not found in chemical shift list. *** WARNING: Assignment of peak 943 not found in chemical shift list. *** WARNING: Assignment of peak 950 not found in chemical shift list. *** WARNING: Assignment of peak 954 not found in chemical shift list. *** WARNING: Assignment of peak 968 not found in chemical shift list. *** WARNING: Assignment of peak 972 not found in chemical shift list. *** WARNING: Assignment of peak 973 not found in chemical shift list. *** WARNING: Assignment of peak 980 not found in chemical shift list. *** WARNING: Assignment of peak 981 not found in chemical shift list. *** WARNING: Assignment of peak 982 not found in chemical shift list. *** WARNING: Assignment of peak 983 not found in chemical shift list. *** WARNING: Assignment of peak 984 not found in chemical shift list. *** WARNING: Assignment of peak 1005 not found in chemical shift list. *** WARNING: Assignment of peak 1007 not found in chemical shift list. *** WARNING: Assignment of peak 1008 not found in chemical shift list. *** WARNING: Assignment of peak 1010 not found in chemical shift list. *** WARNING: Assignment of peak 1011 not found in chemical shift list. *** WARNING: Assignment of peak 1014 not found in chemical shift list. *** WARNING: Assignment of peak 1015 not found in chemical shift list. *** WARNING: Assignment of peak 1022 not found in chemical shift list. *** WARNING: Assignment of peak 1023 not found in chemical shift list. *** WARNING: Assignment of peak 1089 not found in chemical shift list. *** WARNING: Assignment of peak 1090 not found in chemical shift list. *** WARNING: Assignment of peak 1135 not found in chemical shift list. *** WARNING: Assignment of peak 1136 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 1137. *** WARNING: Assignment of peak 1138 not found in chemical shift list. *** WARNING: Assignment of peak 1176 not found in chemical shift list. *** WARNING: Assignment of peak 1177 not found in chemical shift list. *** WARNING: Assignment of peak 1178 not found in chemical shift list. *** WARNING: Assignment of peak 1179 not found in chemical shift list. *** WARNING: Assignment of peak 1180 not found in chemical shift list. *** WARNING: Assignment of peak 1181 not found in chemical shift list. *** WARNING: Assignment of peak 1182 not found in chemical shift list. *** WARNING: Assignment of peak 1183 not found in chemical shift list. *** WARNING: Assignment of peak 1184 not found in chemical shift list. *** WARNING: Assignment of peak 1185 not found in chemical shift list. *** WARNING: Assignment of peak 1186 not found in chemical shift list. *** WARNING: Assignment of peak 1187 not found in chemical shift list. *** WARNING: Assignment of peak 1188 not found in chemical shift list. *** WARNING: Assignment of peak 1243 not found in chemical shift list. *** WARNING: Assignment of peak 1244 not found in chemical shift list. *** WARNING: Assignment of peak 1245 not found in chemical shift list. *** WARNING: Assignment of peak 1246 not found in chemical shift list. *** WARNING: Assignment of peak 1247 not found in chemical shift list. *** WARNING: Assignment of peak 1248 not found in chemical shift list. *** WARNING: Assignment of peak 1249 not found in chemical shift list. *** WARNING: Assignment of peak 1250 not found in chemical shift list. *** WARNING: Assignment of peak 1251 not found in chemical shift list. *** WARNING: Assignment of peak 1283 not found in chemical shift list. *** WARNING: Assignment of peak 1284 not found in chemical shift list. *** WARNING: Assignment of peak 1285 not found in chemical shift list. *** WARNING: Assignment of peak 1477 not found in chemical shift list. *** WARNING: Assignment of peak 1499 not found in chemical shift list. *** WARNING: Assignment of peak 1500 not found in chemical shift list. *** WARNING: Assignment of peak 1501 not found in chemical shift list. *** WARNING: Assignment of peak 1502 not found in chemical shift list. *** WARNING: Assignment of peak 1503 not found in chemical shift list. *** WARNING: Assignment of peak 1531 not found in chemical shift list. *** WARNING: Assignment of peak 1534 not found in chemical shift list. *** WARNING: Assignment of peak 1535 not found in chemical shift list. *** WARNING: Assignment of peak 1536 not found in chemical shift list. *** WARNING: Assignment of peak 1537 not found in chemical shift list. *** WARNING: Assignment of peak 1538 not found in chemical shift list. *** WARNING: Assignment of peak 1595 not found in chemical shift list. *** WARNING: Assignment of peak 1596 not found in chemical shift list. *** WARNING: Assignment of peak 1631 not found in chemical shift list. *** WARNING: Assignment of peak 1632 not found in chemical shift list. *** WARNING: Assignment of peak 1633 not found in chemical shift list. *** WARNING: Assignment of peak 1634 not found in chemical shift list. *** WARNING: Assignment of peak 1635 not found in chemical shift list. *** WARNING: Assignment of peak 1636 not found in chemical shift list. *** WARNING: Assignment of peak 1667 not found in chemical shift list. *** WARNING: Assignment of peak 1668 not found in chemical shift list. *** WARNING: Assignment of peak 1669 not found in chemical shift list. *** WARNING: Assignment of peak 1670 not found in chemical shift list. *** WARNING: Assignment of peak 1687 not found in chemical shift list. *** WARNING: Assignment of peak 1688 not found in chemical shift list. *** WARNING: Assignment of peak 1689 not found in chemical shift list. *** WARNING: Assignment of peak 1690 not found in chemical shift list. *** WARNING: Assignment of peak 1691 not found in chemical shift list. *** WARNING: Assignment of peak 1692 not found in chemical shift list. *** WARNING: Assignment of peak 1693 not found in chemical shift list. *** WARNING: Assignment of peak 1694 not found in chemical shift list. *** WARNING: Assignment of peak 1727 not found in chemical shift list. *** WARNING: Assignment of peak 1728 not found in chemical shift list. *** WARNING: Assignment of peak 1765 not found in chemical shift list. *** WARNING: Assignment of peak 1817 not found in chemical shift list. *** WARNING: Assignment of peak 1818 not found in chemical shift list. Peak list "c13no.peaks" read, 1508 peaks, 447 assignments. - candid:loadlists: peaks set volume=abs(volume) Volume of 2544 peaks set. - candid:loadlists: peaks select none 0 of 2544 peaks, 0 of 2544 assignments selected. - candid:loadlists: peak unassign "! / **" Assignment of 2544 peaks deleted. - candid:loadlists: peaks select "! *, *" 2544 of 2544 peaks, 2544 of 2544 assignments selected. - candid: peaks select " ** list=1" 1036 of 2544 peaks, 1847 of 4274 assignments selected. - candid:standard: atom calibrate * peaklist=1 dref=4.0 Calibration constant 9.25E+06 set for 873 atoms. - candid: peaks calibrate " ** list=1" 438 upper limits added, 1/0 at lower/upper bound, average 3.95 A. - candid: write upl n15no-cycle1.upl Distance constraint file "n15no-cycle1.upl" written, 438 upper limits, 1246 assignments. - candid: caltab Distance constraints: -2.99 A: 12 2.7% 3.00-3.99 A: 226 51.6% 4.00-4.99 A: 194 44.3% 5.00-5.99 A: 6 1.4% 6.00- A: 0 0.0% All: 438 100.0% - candid: peaks select " ** list=2" 1508 of 2544 peaks, 2427 of 4274 assignments selected. - candid:standard: atom calibrate * peaklist=2 dref=4.0 Calibration constant 5.77E+06 set for 873 atoms. - candid: peaks calibrate " ** list=2" 496 upper limits added, 8/4 at lower/upper bound, average 3.82 A. - candid: write upl c13no-cycle1.upl Distance constraint file "c13no-cycle1.upl" written, 496 upper limits, 1354 assignments. - candid: caltab Distance constraints: -2.99 A: 62 12.5% 3.00-3.99 A: 240 48.4% 4.00-4.99 A: 170 34.3% 5.00-5.99 A: 24 4.8% 6.00- A: 0 0.0% All: 496 100.0% - candid: distance delete 1354 distance constraints deleted. - candid: read upl n15no-cycle1.upl append Distance constraint file "n15no-cycle1.upl" read, 438 upper limits, 1246 assignments. - candid: read upl c13no-cycle1.upl append Distance constraint file "c13no-cycle1.upl" read, 496 upper limits, 1354 assignments. - candid: distance unique 44 duplicate distance constraints deleted. - candid: distance select "*, * levels=4.. multiple=ifall" 86 of 890 distance constraints, 217 of 2514 assignments selected. - candid: distance combine support=0.0..10000.0 combination=advanced 86 constraints: 2 unchanged, 84 combined, 0 deleted. - candid: distance select "*, *" 890 of 890 distance constraints, 2751 of 2751 assignments selected. - candid: distance multiple 268 distance constraints deleted. - candid: write upl cycle1.upl Distance constraint file "cycle1.upl" written, 622 upper limits, 2106 assignments. - candid: caltab Distance constraints: -2.99 A: 47 7.6% 3.00-3.99 A: 304 48.9% 4.00-4.99 A: 256 41.2% 5.00-5.99 A: 15 2.4% 6.00- A: 0 0.0% All: 622 100.0% - CANDID:ANNEAL: ./init - init: read lib /s/src/cyana-1.0.6/lib/cyana.lib Library file "/s/src/cyana-1.0.6/lib/cyana.lib" read, 50 residue types. - init: read seq bc019267.seq Sequence file "bc019267.seq" read, 46 residues. - CANDID:ANNEAL: read upl cycle1.upl Distance constraint file "cycle1.upl" read, 622 upper limits, 2106 assignments. - CANDID:ANNEAL: read aco bc019267.aco Angle constraint file "bc019267.aco" read, 55 constraints for 55 angles. - CANDID:ANNEAL: calc_all structures=n steps=10000 100 structures selected. 100 random structures created (seed 24827). Structure annealed in 13 s, f = 129.144. Structure annealed in 13 s, f = 124.639. Structure annealed in 13 s, f = 107.567. Structure annealed in 13 s, f = 141.320. Structure annealed in 13 s, f = 149.060. Structure annealed in 13 s, f = 140.439. Structure annealed in 14 s, f = 145.930. Structure annealed in 14 s, f = 105.865. Structure annealed in 13 s, f = 88.6613. Structure annealed in 13 s, f = 98.9901. Structure annealed in 13 s, f = 133.179. Structure annealed in 13 s, f = 134.706. Structure annealed in 13 s, f = 113.081. Structure annealed in 13 s, f = 99.2163. Structure annealed in 14 s, f = 125.924. Structure annealed in 13 s, f = 143.405. Structure annealed in 13 s, f = 122.471. Structure annealed in 13 s, f = 140.736. Structure annealed in 13 s, f = 129.648. Structure annealed in 13 s, f = 132.893. Structure annealed in 13 s, f = 114.962. Structure annealed in 13 s, f = 131.162. Structure annealed in 14 s, f = 157.251. Structure annealed in 14 s, f = 126.616. Structure annealed in 13 s, f = 165.392. Structure annealed in 13 s, f = 116.695. Structure annealed in 13 s, f = 140.329. Structure annealed in 13 s, f = 175.075. Structure annealed in 13 s, f = 126.884. Structure annealed in 14 s, f = 142.825. Structure annealed in 13 s, f = 120.193. Structure annealed in 14 s, f = 110.590. Structure annealed in 13 s, f = 114.389. Structure annealed in 13 s, f = 128.851. Structure annealed in 13 s, f = 128.381. Structure annealed in 13 s, f = 141.913. Structure annealed in 13 s, f = 124.467. Structure annealed in 13 s, f = 120.865. Structure annealed in 14 s, f = 117.117. Structure annealed in 14 s, f = 141.283. Structure annealed in 13 s, f = 137.251. Structure annealed in 13 s, f = 149.658. Structure annealed in 13 s, f = 128.363. Structure annealed in 13 s, f = 110.040. Structure annealed in 13 s, f = 122.530. Structure annealed in 13 s, f = 126.186. Structure annealed in 13 s, f = 154.179. Structure annealed in 14 s, f = 116.233. Structure annealed in 13 s, f = 123.576. Structure annealed in 13 s, f = 122.298. Structure annealed in 13 s, f = 114.109. Structure annealed in 13 s, f = 120.338. Structure annealed in 13 s, f = 122.031. Structure annealed in 13 s, f = 117.110. Structure annealed in 13 s, f = 118.690. Structure annealed in 14 s, f = 131.136. Structure annealed in 13 s, f = 123.751. Structure annealed in 13 s, f = 115.414. Structure annealed in 13 s, f = 123.512. Structure annealed in 13 s, f = 115.103. Structure annealed in 13 s, f = 119.910. Structure annealed in 13 s, f = 126.198. Structure annealed in 13 s, f = 116.155. Structure annealed in 14 s, f = 125.257. Structure annealed in 13 s, f = 166.882. Structure annealed in 13 s, f = 159.191. Structure annealed in 13 s, f = 137.004. Structure annealed in 13 s, f = 119.835. Structure annealed in 13 s, f = 137.909. Structure annealed in 13 s, f = 139.132. Structure annealed in 14 s, f = 132.321. Structure annealed in 14 s, f = 187.468. Structure annealed in 13 s, f = 111.732. Structure annealed in 13 s, f = 141.561. Structure annealed in 13 s, f = 131.726. Structure annealed in 13 s, f = 134.137. Structure annealed in 13 s, f = 124.576. Structure annealed in 14 s, f = 136.756. Structure annealed in 14 s, f = 141.636. Structure annealed in 14 s, f = 122.746. Structure annealed in 13 s, f = 83.5549. Structure annealed in 13 s, f = 130.614. Structure annealed in 13 s, f = 131.671. Structure annealed in 13 s, f = 106.513. Structure annealed in 13 s, f = 122.432. Structure annealed in 13 s, f = 162.351. Structure annealed in 14 s, f = 186.381. Structure annealed in 14 s, f = 119.170. Structure annealed in 13 s, f = 121.967. Structure annealed in 13 s, f = 117.310. Structure annealed in 13 s, f = 101.201. Structure annealed in 13 s, f = 128.922. Structure annealed in 13 s, f = 130.223. Structure annealed in 13 s, f = 110.889. Structure annealed in 13 s, f = 136.678. Structure annealed in 13 s, f = 131.695. Structure annealed in 13 s, f = 106.108. Structure annealed in 13 s, f = 97.2476. Structure annealed in 13 s, f = 108.235. Structure annealed in 13 s, f = 115.035. 100 structures finished in 172 s (1 s/structure). - CANDID:ANNEAL: overview cycle1 structures=20 cor 20 structures selected. Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 83.55 1 69.5 1.84 59 37.5 0.72 27 471.5 53.54 2 88.66 3 70.6 1.65 55 33.7 0.56 30 509.0 62.41 3 97.25 3 74.8 1.94 46 30.9 0.71 27 520.9 85.95 4 98.99 3 84.5 1.75 48 32.6 0.56 34 627.1 55.69 5 99.21 3 74.6 1.74 68 42.1 0.70 32 448.2 60.90 6 101.20 3 80.0 2.05 73 41.5 0.60 31 484.3 58.62 7 105.72 8 92.4 1.96 59 35.4 0.66 24 360.0 45.09 8 106.11 4 86.0 2.15 72 39.6 0.52 30 525.6 75.34 9 106.51 3 81.4 2.09 63 39.4 0.63 36 693.6 48.17 10 107.57 4 82.3 2.00 63 37.7 0.89 36 659.5 46.20 11 108.24 6 87.2 2.85 69 40.6 0.53 30 498.5 50.12 12 110.04 3 82.3 1.96 57 39.1 0.68 32 676.6 66.01 13 110.59 9 77.2 2.91 58 35.6 0.59 31 546.6 56.74 14 110.89 3 84.7 1.99 69 45.4 0.90 29 548.9 85.11 15 111.73 4 78.5 2.00 63 38.4 0.70 34 781.1 54.36 16 113.08 4 79.0 2.01 71 46.4 0.66 35 642.3 85.20 17 114.11 5 79.2 2.02 81 46.8 0.90 31 605.3 54.93 18 114.39 4 78.3 3.59 70 41.2 0.68 31 646.6 55.85 19 114.96 3 85.1 2.76 78 43.1 0.67 36 606.8 46.00 20 115.01 4 81.1 3.06 67 41.3 0.64 31 632.3 71.69 Ave 105.89 4 80.4 2.22 64 39.4 0.67 31 574.2 60.90 +/- 8.51 2 5.4 0.51 9 4.3 0.11 3 97.4 12.91 Min 83.55 1 69.5 1.65 46 30.9 0.52 24 360.0 45.09 Max 115.01 9 92.4 3.59 81 46.8 0.90 36 781.1 85.95 Overview file "cycle1.ovw" written. DG coordinate file "cycle1.cor" written, 20 conformers. =================== CANDID cycle 2 =================== - candid: ./init - init: read lib /s/src/cyana-1.0.6/lib/cyana.lib Library file "/s/src/cyana-1.0.6/lib/cyana.lib" read, 50 residue types. - init: read seq bc019267.seq Sequence file "bc019267.seq" read, 46 residues. - candid: read cor cycle1.cor DG coordinate file "cycle1.cor" read, 20 conformers. - candid: read upl cycle1.upl Distance constraint file "cycle1.upl" read, 622 upper limits, 2106 assignments. - candid:loadlists: read prot bc019267.prot unknown=warn Chemical shift list "bc019267.prot" read, 463 chemical shifts. - candid:loadlists: read peaks n15no.peaks *** WARNING: Assignment of peak 1 not found in chemical shift list. *** WARNING: Assignment of peak 2 not found in chemical shift list. *** WARNING: Assignment of peak 3 not found in chemical shift list. *** WARNING: Assignment of peak 4 not found in chemical shift list. *** WARNING: Assignment of peak 5 not found in chemical shift list. *** WARNING: Assignment of peak 6 not found in chemical shift list. *** WARNING: Assignment of peak 7 not found in chemical shift list. *** WARNING: Assignment of peak 8 not found in chemical shift list. *** WARNING: Assignment of peak 9 not found in chemical shift list. *** WARNING: Assignment of peak 10 not found in chemical shift list. *** WARNING: Assignment of peak 11 not found in chemical shift list. *** WARNING: Assignment of peak 12 not found in chemical shift list. *** WARNING: Assignment of peak 13 not found in chemical shift list. *** WARNING: Assignment of peak 14 not found in chemical shift list. *** WARNING: Assignment of peak 15 not found in chemical shift list. *** WARNING: Assignment of peak 16 not found in chemical shift list. *** WARNING: Assignment of peak 17 not found in chemical shift list. *** WARNING: Assignment of peak 18 not found in chemical shift list. *** WARNING: Assignment of peak 19 not found in chemical shift list. *** WARNING: Assignment of peak 20 not found in chemical shift list. *** WARNING: Assignment of peak 21 not found in chemical shift list. *** WARNING: Assignment of peak 23 not found in chemical shift list. *** WARNING: Assignment of peak 24 not found in chemical shift list. *** WARNING: Assignment of peak 25 not found in chemical shift list. *** WARNING: Assignment of peak 26 not found in chemical shift list. *** WARNING: Assignment of peak 27 not found in chemical shift list. *** WARNING: Assignment of peak 28 not found in chemical shift list. *** WARNING: Assignment of peak 29 not found in chemical shift list. *** WARNING: Assignment of peak 30 not found in chemical shift list. *** WARNING: Assignment of peak 31 not found in chemical shift list. *** WARNING: Assignment of peak 39 not found in chemical shift list. *** WARNING: Assignment of peak 40 not found in chemical shift list. *** WARNING: Assignment of peak 41 not found in chemical shift list. *** WARNING: Assignment of peak 42 not found in chemical shift list. *** WARNING: Assignment of peak 43 not found in chemical shift list. *** WARNING: Assignment of peak 44 not found in chemical shift list. *** WARNING: Assignment of peak 45 not found in chemical shift list. *** WARNING: Assignment of peak 46 not found in chemical shift list. *** WARNING: Assignment of peak 47 not found in chemical shift list. *** WARNING: Assignment of peak 48 not found in chemical shift list. *** WARNING: Assignment of peak 49 not found in chemical shift list. *** WARNING: Assignment of peak 50 not found in chemical shift list. *** WARNING: Assignment of peak 51 not found in chemical shift list. *** WARNING: Assignment of peak 52 not found in chemical shift list. *** WARNING: Assignment of peak 53 not found in chemical shift list. *** WARNING: Assignment of peak 54 not found in chemical shift list. *** WARNING: Assignment of peak 55 not found in chemical shift list. *** WARNING: Assignment of peak 56 not found in chemical shift list. *** WARNING: Assignment of peak 57 not found in chemical shift list. *** WARNING: Assignment of peak 58 not found in chemical shift list. *** WARNING: Assignment of peak 59 not found in chemical shift list. *** WARNING: Assignment of peak 60 not found in chemical shift list. *** WARNING: Assignment of peak 61 not found in chemical shift list. *** WARNING: Assignment of peak 62 not found in chemical shift list. *** WARNING: Assignment of peak 63 not found in chemical shift list. *** WARNING: Assignment of peak 64 not found in chemical shift list. *** WARNING: Assignment of peak 65 not found in chemical shift list. *** WARNING: Assignment of peak 66 not found in chemical shift list. *** WARNING: Assignment of peak 67 not found in chemical shift list. *** WARNING: Assignment of peak 68 not found in chemical shift list. *** WARNING: Assignment of peak 69 not found in chemical shift list. *** WARNING: Assignment of peak 70 not found in chemical shift list. *** WARNING: Assignment of peak 71 not found in chemical shift list. *** WARNING: Assignment of peak 72 not found in chemical shift list. *** WARNING: Assignment of peak 73 not found in chemical shift list. *** WARNING: Assignment of peak 74 not found in chemical shift list. *** WARNING: Assignment of peak 75 not found in chemical shift list. *** WARNING: Assignment of peak 76 not found in chemical shift list. *** WARNING: Assignment of peak 77 not found in chemical shift list. *** WARNING: Assignment of peak 78 not found in chemical shift list. *** WARNING: Assignment of peak 79 not found in chemical shift list. *** WARNING: Assignment of peak 80 not found in chemical shift list. *** WARNING: Assignment of peak 81 not found in chemical shift list. *** WARNING: Assignment of peak 82 not found in chemical shift list. *** WARNING: Assignment of peak 83 not found in chemical shift list. *** WARNING: Assignment of peak 84 not found in chemical shift list. *** WARNING: Assignment of peak 85 not found in chemical shift list. *** WARNING: Assignment of peak 86 not found in chemical shift list. *** WARNING: Assignment of peak 87 not found in chemical shift list. *** WARNING: Assignment of peak 88 not found in chemical shift list. *** WARNING: Assignment of peak 89 not found in chemical shift list. *** WARNING: Assignment of peak 90 not found in chemical shift list. *** WARNING: Assignment of peak 91 not found in chemical shift list. *** WARNING: Assignment of peak 92 not found in chemical shift list. *** WARNING: Assignment of peak 93 not found in chemical shift list. *** WARNING: Assignment of peak 94 not found in chemical shift list. *** WARNING: Assignment of peak 95 not found in chemical shift list. *** WARNING: Assignment of peak 96 not found in chemical shift list. *** WARNING: Assignment of peak 98 not found in chemical shift list. *** WARNING: Assignment of peak 99 not found in chemical shift list. *** WARNING: Assignment of peak 100 not found in chemical shift list. *** WARNING: Assignment of peak 101 not found in chemical shift list. *** WARNING: Assignment of peak 102 not found in chemical shift list. *** WARNING: Assignment of peak 103 not found in chemical shift list. *** WARNING: Assignment of peak 106 not found in chemical shift list. *** WARNING: Assignment of peak 107 not found in chemical shift list. *** WARNING: Assignment of peak 108 not found in chemical shift list. *** WARNING: Assignment of peak 109 not found in chemical shift list. *** WARNING: Assignment of peak 110 not found in chemical shift list. *** WARNING: Assignment of peak 111 not found in chemical shift list. *** WARNING: Assignment of peak 112 not found in chemical shift list. *** WARNING: Assignment of peak 113 not found in chemical shift list. *** WARNING: Assignment of peak 114 not found in chemical shift list. *** WARNING: Assignment of peak 115 not found in chemical shift list. *** WARNING: Assignment of peak 116 not found in chemical shift list. *** WARNING: Assignment of peak 117 not found in chemical shift list. *** WARNING: Assignment of peak 118 not found in chemical shift list. *** WARNING: Assignment of peak 119 not found in chemical shift list. *** WARNING: Assignment of peak 121 not found in chemical shift list. *** WARNING: Assignment of peak 122 not found in chemical shift list. *** WARNING: Assignment of peak 123 not found in chemical shift list. *** WARNING: Assignment of peak 124 not found in chemical shift list. *** WARNING: Assignment of peak 125 not found in chemical shift list. *** WARNING: Assignment of peak 126 not found in chemical shift list. *** WARNING: Assignment of peak 127 not found in chemical shift list. *** WARNING: Assignment of peak 129 not found in chemical shift list. *** WARNING: Assignment of peak 130 not found in chemical shift list. *** WARNING: Assignment of peak 131 not found in chemical shift list. *** WARNING: Assignment of peak 132 not found in chemical shift list. *** WARNING: Assignment of peak 133 not found in chemical shift list. *** WARNING: Assignment of peak 134 not found in chemical shift list. *** WARNING: Assignment of peak 135 not found in chemical shift list. *** WARNING: Assignment of peak 136 not found in chemical shift list. *** WARNING: Assignment of peak 137 not found in chemical shift list. *** WARNING: Assignment of peak 138 not found in chemical shift list. *** WARNING: Assignment of peak 139 not found in chemical shift list. *** WARNING: Assignment of peak 140 not found in chemical shift list. *** WARNING: Assignment of peak 141 not found in chemical shift list. *** WARNING: Assignment of peak 142 not found in chemical shift list. *** WARNING: Assignment of peak 143 not found in chemical shift list. *** WARNING: Assignment of peak 144 not found in chemical shift list. *** WARNING: Assignment of peak 145 not found in chemical shift list. *** WARNING: Assignment of peak 146 not found in chemical shift list. *** WARNING: Assignment of peak 147 not found in chemical shift list. *** WARNING: Assignment of peak 148 not found in chemical shift list. *** WARNING: Assignment of peak 149 not found in chemical shift list. *** WARNING: Assignment of peak 150 not found in chemical shift list. *** WARNING: Assignment of peak 151 not found in chemical shift list. *** WARNING: Assignment of peak 152 not found in chemical shift list. *** WARNING: Assignment of peak 153 not found in chemical shift list. *** WARNING: Assignment of peak 154 not found in chemical shift list. *** WARNING: Assignment of peak 155 not found in chemical shift list. *** WARNING: Assignment of peak 157 not found in chemical shift list. *** WARNING: Assignment of peak 158 not found in chemical shift list. *** WARNING: Assignment of peak 159 not found in chemical shift list. *** WARNING: Assignment of peak 160 not found in chemical shift list. *** WARNING: Assignment of peak 161 not found in chemical shift list. *** WARNING: Assignment of peak 162 not found in chemical shift list. *** WARNING: Assignment of peak 163 not found in chemical shift list. *** WARNING: Assignment of peak 164 not found in chemical shift list. *** WARNING: Assignment of peak 165 not found in chemical shift list. *** WARNING: Assignment of peak 166 not found in chemical shift list. *** WARNING: Assignment of peak 167 not found in chemical shift list. *** WARNING: Assignment of peak 168 not found in chemical shift list. *** WARNING: Assignment of peak 170 not found in chemical shift list. *** WARNING: Assignment of peak 171 not found in chemical shift list. *** WARNING: Assignment of peak 172 not found in chemical shift list. *** WARNING: Assignment of peak 173 not found in chemical shift list. *** WARNING: Assignment of peak 174 not found in chemical shift list. *** WARNING: Assignment of peak 176 not found in chemical shift list. *** WARNING: Assignment of peak 177 not found in chemical shift list. *** WARNING: Assignment of peak 178 not found in chemical shift list. *** WARNING: Assignment of peak 180 not found in chemical shift list. *** WARNING: Assignment of peak 181 not found in chemical shift list. *** WARNING: Assignment of peak 182 not found in chemical shift list. *** WARNING: Assignment of peak 183 not found in chemical shift list. *** WARNING: Assignment of peak 184 not found in chemical shift list. *** WARNING: Assignment of peak 185 not found in chemical shift list. *** WARNING: Assignment of peak 186 not found in chemical shift list. *** WARNING: Assignment of peak 187 not found in chemical shift list. *** WARNING: Assignment of peak 188 not found in chemical shift list. *** WARNING: Assignment of peak 189 not found in chemical shift list. *** WARNING: Assignment of peak 191 not found in chemical shift list. *** WARNING: Assignment of peak 192 not found in chemical shift list. *** WARNING: Assignment of peak 193 not found in chemical shift list. *** WARNING: Assignment of peak 194 not found in chemical shift list. *** WARNING: Assignment of peak 196 not found in chemical shift list. *** WARNING: Assignment of peak 197 not found in chemical shift list. *** WARNING: Assignment of peak 199 not found in chemical shift list. *** WARNING: Assignment of peak 202 not found in chemical shift list. *** WARNING: Assignment of peak 203 not found in chemical shift list. *** WARNING: Assignment of peak 204 not found in chemical shift list. *** WARNING: Assignment of peak 205 not found in chemical shift list. *** WARNING: Assignment of peak 206 not found in chemical shift list. *** WARNING: Assignment of peak 207 not found in chemical shift list. *** WARNING: Assignment of peak 208 not found in chemical shift list. *** WARNING: Assignment of peak 209 not found in chemical shift list. *** WARNING: Assignment of peak 210 not found in chemical shift list. *** WARNING: Assignment of peak 211 not found in chemical shift list. *** WARNING: Assignment of peak 212 not found in chemical shift list. *** WARNING: Assignment of peak 213 not found in chemical shift list. *** WARNING: Assignment of peak 214 not found in chemical shift list. *** WARNING: Assignment of peak 216 not found in chemical shift list. *** WARNING: Assignment of peak 217 not found in chemical shift list. *** WARNING: Assignment of peak 218 not found in chemical shift list. *** WARNING: Assignment of peak 219 not found in chemical shift list. *** WARNING: Assignment of peak 220 not found in chemical shift list. *** WARNING: Assignment of peak 222 not found in chemical shift list. *** WARNING: Assignment of peak 223 not found in chemical shift list. *** WARNING: Assignment of peak 224 not found in chemical shift list. *** WARNING: Assignment of peak 225 not found in chemical shift list. *** WARNING: Assignment of peak 226 not found in chemical shift list. *** WARNING: Assignment of peak 227 not found in chemical shift list. *** WARNING: Assignment of peak 228 not found in chemical shift list. *** WARNING: Assignment of peak 229 not found in chemical shift list. *** WARNING: Assignment of peak 230 not found in chemical shift list. *** WARNING: Assignment of peak 231 not found in chemical shift list. *** WARNING: Assignment of peak 232 not found in chemical shift list. *** WARNING: Assignment of peak 233 not found in chemical shift list. *** WARNING: Assignment of peak 250 not found in chemical shift list. *** WARNING: Assignment of peak 251 not found in chemical shift list. *** WARNING: Assignment of peak 252 not found in chemical shift list. *** WARNING: Assignment of peak 253 not found in chemical shift list. *** WARNING: Assignment of peak 254 not found in chemical shift list. *** WARNING: Assignment of peak 255 not found in chemical shift list. *** WARNING: Assignment of peak 256 not found in chemical shift list. *** WARNING: Assignment of peak 257 not found in chemical shift list. *** WARNING: Assignment of peak 258 not found in chemical shift list. *** WARNING: Assignment of peak 259 not found in chemical shift list. *** WARNING: Assignment of peak 260 not found in chemical shift list. *** WARNING: Assignment of peak 261 not found in chemical shift list. *** WARNING: Assignment of peak 262 not found in chemical shift list. *** WARNING: Assignment of peak 263 not found in chemical shift list. *** WARNING: Assignment of peak 264 not found in chemical shift list. *** WARNING: Assignment of peak 265 not found in chemical shift list. *** WARNING: Assignment of peak 266 not found in chemical shift list. *** WARNING: Assignment of peak 267 not found in chemical shift list. *** WARNING: Assignment of peak 268 not found in chemical shift list. *** WARNING: Assignment of peak 269 not found in chemical shift list. *** WARNING: Assignment of peak 270 not found in chemical shift list. *** WARNING: Assignment of peak 278 not found in chemical shift list. *** WARNING: Assignment of peak 279 not found in chemical shift list. *** WARNING: Assignment of peak 280 not found in chemical shift list. *** WARNING: Assignment of peak 281 not found in chemical shift list. *** WARNING: Assignment of peak 282 not found in chemical shift list. *** WARNING: Assignment of peak 283 not found in chemical shift list. *** WARNING: Assignment of peak 284 not found in chemical shift list. *** WARNING: Assignment of peak 285 not found in chemical shift list. *** WARNING: Assignment of peak 286 not found in chemical shift list. *** WARNING: Assignment of peak 287 not found in chemical shift list. *** WARNING: Assignment of peak 288 not found in chemical shift list. *** WARNING: Assignment of peak 289 not found in chemical shift list. *** WARNING: Assignment of peak 290 not found in chemical shift list. *** WARNING: Assignment of peak 291 not found in chemical shift list. *** WARNING: Assignment of peak 292 not found in chemical shift list. *** WARNING: Assignment of peak 293 not found in chemical shift list. *** WARNING: Assignment of peak 294 not found in chemical shift list. *** WARNING: Assignment of peak 295 not found in chemical shift list. *** WARNING: Assignment of peak 296 not found in chemical shift list. *** WARNING: Assignment of peak 297 not found in chemical shift list. *** WARNING: Assignment of peak 298 not found in chemical shift list. *** WARNING: Assignment of peak 299 not found in chemical shift list. *** WARNING: Assignment of peak 300 not found in chemical shift list. *** WARNING: Assignment of peak 331 not found in chemical shift list. *** WARNING: Assignment of peak 335 not found in chemical shift list. *** WARNING: Assignment of peak 336 not found in chemical shift list. *** WARNING: Assignment of peak 337 not found in chemical shift list. *** WARNING: Assignment of peak 338 not found in chemical shift list. *** WARNING: Assignment of peak 340 not found in chemical shift list. *** WARNING: Assignment of peak 341 not found in chemical shift list. *** WARNING: Assignment of peak 342 not found in chemical shift list. *** WARNING: Assignment of peak 343 not found in chemical shift list. *** WARNING: Assignment of peak 345 not found in chemical shift list. *** WARNING: Assignment of peak 346 not found in chemical shift list. *** WARNING: Assignment of peak 347 not found in chemical shift list. *** WARNING: Assignment of peak 348 not found in chemical shift list. *** WARNING: Assignment of peak 349 not found in chemical shift list. *** WARNING: Assignment of peak 350 not found in chemical shift list. *** WARNING: Assignment of peak 351 not found in chemical shift list. *** WARNING: Assignment of peak 352 not found in chemical shift list. *** WARNING: Assignment of peak 353 not found in chemical shift list. *** WARNING: Assignment of peak 355 not found in chemical shift list. *** WARNING: Assignment of peak 356 not found in chemical shift list. *** WARNING: Assignment of peak 357 not found in chemical shift list. *** WARNING: Assignment of peak 358 not found in chemical shift list. *** WARNING: Assignment of peak 359 not found in chemical shift list. *** WARNING: Assignment of peak 360 not found in chemical shift list. *** WARNING: Assignment of peak 361 not found in chemical shift list. *** WARNING: Assignment of peak 362 not found in chemical shift list. *** WARNING: Assignment of peak 363 not found in chemical shift list. *** WARNING: Assignment of peak 364 not found in chemical shift list. *** WARNING: Assignment of peak 366 not found in chemical shift list. *** WARNING: Assignment of peak 367 not found in chemical shift list. *** WARNING: Assignment of peak 368 not found in chemical shift list. *** WARNING: Assignment of peak 371 not found in chemical shift list. *** WARNING: Assignment of peak 372 not found in chemical shift list. *** WARNING: Assignment of peak 373 not found in chemical shift list. *** WARNING: Assignment of peak 374 not found in chemical shift list. *** WARNING: Assignment of peak 375 not found in chemical shift list. *** WARNING: Assignment of peak 376 not found in chemical shift list. *** WARNING: Assignment of peak 377 not found in chemical shift list. *** WARNING: Assignment of peak 378 not found in chemical shift list. *** WARNING: Assignment of peak 379 not found in chemical shift list. *** WARNING: Assignment of peak 380 not found in chemical shift list. *** WARNING: Assignment of peak 381 not found in chemical shift list. *** WARNING: Assignment of peak 382 not found in chemical shift list. *** WARNING: Assignment of peak 383 not found in chemical shift list. *** WARNING: Assignment of peak 384 not found in chemical shift list. *** WARNING: Assignment of peak 385 not found in chemical shift list. *** WARNING: Assignment of peak 386 not found in chemical shift list. *** WARNING: Assignment of peak 388 not found in chemical shift list. *** WARNING: Assignment of peak 675 not found in chemical shift list. *** WARNING: Assignment of peak 676 not found in chemical shift list. *** WARNING: Assignment of peak 677 not found in chemical shift list. *** WARNING: Assignment of peak 678 not found in chemical shift list. *** WARNING: Assignment of peak 726 not found in chemical shift list. *** WARNING: Assignment of peak 728 not found in chemical shift list. *** WARNING: Assignment of peak 729 not found in chemical shift list. *** WARNING: Assignment of peak 730 not found in chemical shift list. *** WARNING: Assignment of peak 731 not found in chemical shift list. *** WARNING: Assignment of peak 732 not found in chemical shift list. *** WARNING: Assignment of peak 733 not found in chemical shift list. *** WARNING: Assignment of peak 734 not found in chemical shift list. *** WARNING: Assignment of peak 804 not found in chemical shift list. *** WARNING: Assignment of peak 805 not found in chemical shift list. *** WARNING: Assignment of peak 806 not found in chemical shift list. *** WARNING: Assignment of peak 807 not found in chemical shift list. *** WARNING: Assignment of peak 808 not found in chemical shift list. *** WARNING: Assignment of peak 809 not found in chemical shift list. *** WARNING: Assignment of peak 810 not found in chemical shift list. *** WARNING: Assignment of peak 889 not found in chemical shift list. *** WARNING: Assignment of peak 890 not found in chemical shift list. *** WARNING: Assignment of peak 891 not found in chemical shift list. *** WARNING: Assignment of peak 892 not found in chemical shift list. *** WARNING: Assignment of peak 910 not found in chemical shift list. *** WARNING: Assignment of peak 911 not found in chemical shift list. *** WARNING: Assignment of peak 912 not found in chemical shift list. *** WARNING: Assignment of peak 913 not found in chemical shift list. *** WARNING: Assignment of peak 914 not found in chemical shift list. *** WARNING: Assignment of peak 915 not found in chemical shift list. *** WARNING: Assignment of peak 916 not found in chemical shift list. *** WARNING: Assignment of peak 917 not found in chemical shift list. *** WARNING: Assignment of peak 918 not found in chemical shift list. *** WARNING: Assignment of peak 919 not found in chemical shift list. *** WARNING: Assignment of peak 939 not found in chemical shift list. *** WARNING: Assignment of peak 940 not found in chemical shift list. *** WARNING: Assignment of peak 941 not found in chemical shift list. *** WARNING: Assignment of peak 942 not found in chemical shift list. *** WARNING: Assignment of peak 943 not found in chemical shift list. *** WARNING: Assignment of peak 944 not found in chemical shift list. *** WARNING: Assignment of peak 972 not found in chemical shift list. *** WARNING: Assignment of peak 976 not found in chemical shift list. *** WARNING: Assignment of peak 978 not found in chemical shift list. *** WARNING: Assignment of peak 979 not found in chemical shift list. *** WARNING: Assignment of peak 980 not found in chemical shift list. *** WARNING: Assignment of peak 981 not found in chemical shift list. *** WARNING: Assignment of peak 982 not found in chemical shift list. *** WARNING: Assignment of peak 983 not found in chemical shift list. *** WARNING: Assignment of peak 984 not found in chemical shift list. *** WARNING: Assignment of peak 985 not found in chemical shift list. *** WARNING: Assignment of peak 989 not found in chemical shift list. *** WARNING: Assignment of peak 990 not found in chemical shift list. *** WARNING: Assignment of peak 991 not found in chemical shift list. *** WARNING: Assignment of peak 992 not found in chemical shift list. *** WARNING: Assignment of peak 993 not found in chemical shift list. *** WARNING: Assignment of peak 1503 not found in chemical shift list. *** WARNING: Assignment of peak 1504 not found in chemical shift list. *** WARNING: Assignment of peak 1505 not found in chemical shift list. *** WARNING: Assignment of peak 1516 not found in chemical shift list. *** WARNING: Assignment of peak 1517 not found in chemical shift list. Peak list "n15no.peaks" read, 1036 peaks, 0 assignments. - candid:loadlists: read prot bc019267.prot unknown=warn append Chemical shift list "bc019267.prot" read, 463 chemical shifts. - candid:loadlists: read peaks c13no.peaks append *** WARNING: Assignment of peak 11 not found in chemical shift list. *** WARNING: Assignment of peak 33 not found in chemical shift list. *** WARNING: Assignment of peak 34 not found in chemical shift list. *** WARNING: Assignment of peak 35 not found in chemical shift list. *** WARNING: Assignment of peak 37 not found in chemical shift list. *** WARNING: Assignment of peak 38 not found in chemical shift list. *** WARNING: Assignment of peak 42 not found in chemical shift list. *** WARNING: Assignment of peak 43 not found in chemical shift list. *** WARNING: Assignment of peak 44 not found in chemical shift list. *** WARNING: Assignment of peak 50 not found in chemical shift list. *** WARNING: Assignment of peak 51 not found in chemical shift list. *** WARNING: Assignment of peak 52 not found in chemical shift list. *** WARNING: Assignment of peak 58 not found in chemical shift list. *** WARNING: Assignment of peak 59 not found in chemical shift list. *** WARNING: Assignment of peak 60 not found in chemical shift list. *** WARNING: Assignment of peak 61 not found in chemical shift list. *** WARNING: Assignment of peak 70 not found in chemical shift list. *** WARNING: Assignment of peak 71 not found in chemical shift list. *** WARNING: Assignment of peak 73 not found in chemical shift list. *** WARNING: Assignment of peak 78 not found in chemical shift list. *** WARNING: Assignment of peak 79 not found in chemical shift list. *** WARNING: Assignment of peak 81 not found in chemical shift list. *** WARNING: Assignment of peak 83 not found in chemical shift list. *** WARNING: Assignment of peak 84 not found in chemical shift list. *** WARNING: Assignment of peak 92 not found in chemical shift list. *** WARNING: Assignment of peak 100 not found in chemical shift list. *** WARNING: Assignment of peak 101 not found in chemical shift list. *** WARNING: Assignment of peak 106 not found in chemical shift list. *** WARNING: Assignment of peak 107 not found in chemical shift list. *** WARNING: Assignment of peak 109 not found in chemical shift list. *** WARNING: Assignment of peak 112 not found in chemical shift list. *** WARNING: Assignment of peak 113 not found in chemical shift list. *** WARNING: Assignment of peak 114 not found in chemical shift list. *** WARNING: Assignment of peak 115 not found in chemical shift list. *** WARNING: Assignment of peak 117 not found in chemical shift list. *** WARNING: Assignment of peak 118 not found in chemical shift list. *** WARNING: Assignment of peak 120 not found in chemical shift list. *** WARNING: Assignment of peak 123 not found in chemical shift list. *** WARNING: Assignment of peak 124 not found in chemical shift list. *** WARNING: Assignment of peak 125 not found in chemical shift list. *** WARNING: Assignment of peak 126 not found in chemical shift list. *** WARNING: Assignment of peak 127 not found in chemical shift list. *** WARNING: Assignment of peak 132 not found in chemical shift list. *** WARNING: Assignment of peak 133 not found in chemical shift list. *** WARNING: Assignment of peak 134 not found in chemical shift list. *** WARNING: Assignment of peak 153 not found in chemical shift list. *** WARNING: Assignment of peak 155 not found in chemical shift list. *** WARNING: Assignment of peak 164 not found in chemical shift list. *** WARNING: Assignment of peak 166 not found in chemical shift list. *** WARNING: Assignment of peak 172 not found in chemical shift list. *** WARNING: Assignment of peak 175 not found in chemical shift list. *** WARNING: Assignment of peak 176 not found in chemical shift list. *** WARNING: Assignment of peak 177 not found in chemical shift list. *** WARNING: Assignment of peak 178 not found in chemical shift list. *** WARNING: Assignment of peak 198 not found in chemical shift list. *** WARNING: Assignment of peak 199 not found in chemical shift list. *** WARNING: Assignment of peak 200 not found in chemical shift list. *** WARNING: Assignment of peak 209 not found in chemical shift list. *** WARNING: Assignment of peak 211 not found in chemical shift list. *** WARNING: Assignment of peak 212 not found in chemical shift list. *** WARNING: Assignment of peak 213 not found in chemical shift list. *** WARNING: Assignment of peak 214 not found in chemical shift list. *** WARNING: Assignment of peak 215 not found in chemical shift list. *** WARNING: Assignment of peak 230 not found in chemical shift list. *** WARNING: Assignment of peak 231 not found in chemical shift list. *** WARNING: Assignment of peak 232 not found in chemical shift list. *** WARNING: Assignment of peak 233 not found in chemical shift list. *** WARNING: Assignment of peak 234 not found in chemical shift list. *** WARNING: Assignment of peak 236 not found in chemical shift list. *** WARNING: Assignment of peak 237 not found in chemical shift list. *** WARNING: Assignment of peak 238 not found in chemical shift list. *** WARNING: Assignment of peak 249 not found in chemical shift list. *** WARNING: Assignment of peak 251 not found in chemical shift list. *** WARNING: Assignment of peak 252 not found in chemical shift list. *** WARNING: Assignment of peak 260 not found in chemical shift list. *** WARNING: Assignment of peak 262 not found in chemical shift list. *** WARNING: Assignment of peak 263 not found in chemical shift list. *** WARNING: Assignment of peak 264 not found in chemical shift list. *** WARNING: Assignment of peak 265 not found in chemical shift list. *** WARNING: Assignment of peak 267 not found in chemical shift list. *** WARNING: Assignment of peak 274 not found in chemical shift list. *** WARNING: Assignment of peak 275 not found in chemical shift list. *** WARNING: Assignment of peak 276 not found in chemical shift list. *** WARNING: Assignment of peak 277 not found in chemical shift list. *** WARNING: Assignment of peak 278 not found in chemical shift list. *** WARNING: Assignment of peak 279 not found in chemical shift list. *** WARNING: Assignment of peak 280 not found in chemical shift list. *** WARNING: Assignment of peak 285 not found in chemical shift list. *** WARNING: Assignment of peak 286 not found in chemical shift list. *** WARNING: Assignment of peak 287 not found in chemical shift list. *** WARNING: Assignment of peak 288 not found in chemical shift list. *** WARNING: Assignment of peak 298 not found in chemical shift list. *** WARNING: Assignment of peak 299 not found in chemical shift list. *** WARNING: Assignment of peak 301 not found in chemical shift list. *** WARNING: Assignment of peak 302 not found in chemical shift list. *** WARNING: Assignment of peak 303 not found in chemical shift list. *** WARNING: Assignment of peak 304 not found in chemical shift list. *** WARNING: Assignment of peak 305 not found in chemical shift list. *** WARNING: Assignment of peak 306 not found in chemical shift list. *** WARNING: Assignment of peak 307 not found in chemical shift list. *** WARNING: Assignment of peak 308 not found in chemical shift list. *** WARNING: Assignment of peak 310 not found in chemical shift list. *** WARNING: Assignment of peak 320 not found in chemical shift list. *** WARNING: Assignment of peak 321 not found in chemical shift list. *** WARNING: Assignment of peak 322 not found in chemical shift list. *** WARNING: Assignment of peak 324 not found in chemical shift list. *** WARNING: Assignment of peak 334 not found in chemical shift list. *** WARNING: Assignment of peak 345 not found in chemical shift list. *** WARNING: Assignment of peak 349 not found in chemical shift list. *** WARNING: Assignment of peak 353 not found in chemical shift list. *** WARNING: Assignment of peak 355 not found in chemical shift list. *** WARNING: Assignment of peak 357 not found in chemical shift list. *** WARNING: Assignment of peak 358 not found in chemical shift list. *** WARNING: Assignment of peak 359 not found in chemical shift list. *** WARNING: Assignment of peak 360 not found in chemical shift list. *** WARNING: Assignment of peak 361 not found in chemical shift list. *** WARNING: Assignment of peak 364 not found in chemical shift list. *** WARNING: Assignment of peak 365 not found in chemical shift list. *** WARNING: Assignment of peak 366 not found in chemical shift list. *** WARNING: Assignment of peak 368 not found in chemical shift list. *** WARNING: Assignment of peak 372 not found in chemical shift list. *** WARNING: Assignment of peak 373 not found in chemical shift list. *** WARNING: Assignment of peak 380 not found in chemical shift list. *** WARNING: Assignment of peak 384 not found in chemical shift list. *** WARNING: Assignment of peak 385 not found in chemical shift list. *** WARNING: Assignment of peak 389 not found in chemical shift list. *** WARNING: Assignment of peak 390 not found in chemical shift list. *** WARNING: Assignment of peak 391 not found in chemical shift list. *** WARNING: Assignment of peak 392 not found in chemical shift list. *** WARNING: Assignment of peak 393 not found in chemical shift list. *** WARNING: Assignment of peak 398 not found in chemical shift list. *** WARNING: Assignment of peak 399 not found in chemical shift list. *** WARNING: Assignment of peak 400 not found in chemical shift list. *** WARNING: Assignment of peak 401 not found in chemical shift list. *** WARNING: Assignment of peak 404 not found in chemical shift list. *** WARNING: Assignment of peak 407 not found in chemical shift list. *** WARNING: Assignment of peak 408 not found in chemical shift list. *** WARNING: Assignment of peak 409 not found in chemical shift list. *** WARNING: Assignment of peak 410 not found in chemical shift list. *** WARNING: Assignment of peak 411 not found in chemical shift list. *** WARNING: Assignment of peak 413 not found in chemical shift list. *** WARNING: Assignment of peak 414 not found in chemical shift list. *** WARNING: Assignment of peak 415 not found in chemical shift list. *** WARNING: Assignment of peak 416 not found in chemical shift list. *** WARNING: Assignment of peak 417 not found in chemical shift list. *** WARNING: Assignment of peak 431 not found in chemical shift list. *** WARNING: Assignment of peak 435 not found in chemical shift list. *** WARNING: Assignment of peak 439 not found in chemical shift list. *** WARNING: Assignment of peak 440 not found in chemical shift list. *** WARNING: Assignment of peak 441 not found in chemical shift list. *** WARNING: Assignment of peak 444 not found in chemical shift list. *** WARNING: Assignment of peak 449 not found in chemical shift list. *** WARNING: Assignment of peak 453 not found in chemical shift list. *** WARNING: Assignment of peak 454 not found in chemical shift list. *** WARNING: Assignment of peak 455 not found in chemical shift list. *** WARNING: Assignment of peak 456 not found in chemical shift list. *** WARNING: Assignment of peak 457 not found in chemical shift list. *** WARNING: Assignment of peak 461 not found in chemical shift list. *** WARNING: Assignment of peak 463 not found in chemical shift list. *** WARNING: Assignment of peak 467 not found in chemical shift list. *** WARNING: Assignment of peak 475 not found in chemical shift list. *** WARNING: Assignment of peak 476 not found in chemical shift list. *** WARNING: Assignment of peak 477 not found in chemical shift list. *** WARNING: Assignment of peak 490 not found in chemical shift list. *** WARNING: Assignment of peak 493 not found in chemical shift list. *** WARNING: Assignment of peak 501 not found in chemical shift list. *** WARNING: Assignment of peak 510 not found in chemical shift list. *** WARNING: Assignment of peak 511 not found in chemical shift list. *** WARNING: Assignment of peak 512 not found in chemical shift list. *** WARNING: Assignment of peak 513 not found in chemical shift list. *** WARNING: Assignment of peak 514 not found in chemical shift list. *** WARNING: Assignment of peak 517 not found in chemical shift list. *** WARNING: Assignment of peak 519 not found in chemical shift list. *** WARNING: Assignment of peak 527 not found in chemical shift list. *** WARNING: Assignment of peak 541 not found in chemical shift list. *** WARNING: Assignment of peak 552 not found in chemical shift list. *** WARNING: Assignment of peak 553 not found in chemical shift list. *** WARNING: Assignment of peak 554 not found in chemical shift list. *** WARNING: Assignment of peak 560 not found in chemical shift list. *** WARNING: Assignment of peak 561 not found in chemical shift list. *** WARNING: Assignment of peak 562 not found in chemical shift list. *** WARNING: Assignment of peak 563 not found in chemical shift list. *** WARNING: Assignment of peak 564 not found in chemical shift list. *** WARNING: Assignment of peak 565 not found in chemical shift list. *** WARNING: Assignment of peak 567 not found in chemical shift list. *** WARNING: Assignment of peak 568 not found in chemical shift list. *** WARNING: Assignment of peak 569 not found in chemical shift list. *** WARNING: Assignment of peak 570 not found in chemical shift list. *** WARNING: Assignment of peak 571 not found in chemical shift list. *** WARNING: Assignment of peak 572 not found in chemical shift list. *** WARNING: Assignment of peak 573 not found in chemical shift list. *** WARNING: Assignment of peak 574 not found in chemical shift list. *** WARNING: Assignment of peak 576 not found in chemical shift list. *** WARNING: Assignment of peak 578 not found in chemical shift list. *** WARNING: Assignment of peak 579 not found in chemical shift list. *** WARNING: Assignment of peak 580 not found in chemical shift list. *** WARNING: Assignment of peak 581 not found in chemical shift list. *** WARNING: Assignment of peak 588 not found in chemical shift list. *** WARNING: Assignment of peak 590 not found in chemical shift list. *** WARNING: Assignment of peak 591 not found in chemical shift list. *** WARNING: Assignment of peak 592 not found in chemical shift list. *** WARNING: Assignment of peak 593 not found in chemical shift list. *** WARNING: Assignment of peak 595 not found in chemical shift list. *** WARNING: Assignment of peak 597 not found in chemical shift list. *** WARNING: Assignment of peak 600 not found in chemical shift list. *** WARNING: Assignment of peak 603 not found in chemical shift list. *** WARNING: Assignment of peak 605 not found in chemical shift list. *** WARNING: Assignment of peak 606 not found in chemical shift list. *** WARNING: Assignment of peak 607 not found in chemical shift list. *** WARNING: Assignment of peak 609 not found in chemical shift list. *** WARNING: Assignment of peak 611 not found in chemical shift list. *** WARNING: Assignment of peak 613 not found in chemical shift list. *** WARNING: Assignment of peak 614 not found in chemical shift list. *** WARNING: Assignment of peak 615 not found in chemical shift list. *** WARNING: Assignment of peak 618 not found in chemical shift list. *** WARNING: Assignment of peak 619 not found in chemical shift list. *** WARNING: Assignment of peak 620 not found in chemical shift list. *** WARNING: Assignment of peak 621 not found in chemical shift list. *** WARNING: Assignment of peak 622 not found in chemical shift list. *** WARNING: Assignment of peak 623 not found in chemical shift list. *** WARNING: Assignment of peak 624 not found in chemical shift list. *** WARNING: Assignment of peak 627 not found in chemical shift list. *** WARNING: Assignment of peak 628 not found in chemical shift list. *** WARNING: Assignment of peak 629 not found in chemical shift list. *** WARNING: Assignment of peak 630 not found in chemical shift list. *** WARNING: Assignment of peak 631 not found in chemical shift list. *** WARNING: Assignment of peak 632 not found in chemical shift list. *** WARNING: Assignment of peak 633 not found in chemical shift list. *** WARNING: Assignment of peak 635 not found in chemical shift list. *** WARNING: Assignment of peak 637 not found in chemical shift list. *** WARNING: Assignment of peak 638 not found in chemical shift list. *** WARNING: Assignment of peak 641 not found in chemical shift list. *** WARNING: Assignment of peak 643 not found in chemical shift list. *** WARNING: Assignment of peak 644 not found in chemical shift list. *** WARNING: Assignment of peak 647 not found in chemical shift list. *** WARNING: Assignment of peak 648 not found in chemical shift list. *** WARNING: Assignment of peak 649 not found in chemical shift list. *** WARNING: Assignment of peak 650 not found in chemical shift list. *** WARNING: Assignment of peak 652 not found in chemical shift list. *** WARNING: Assignment of peak 653 not found in chemical shift list. *** WARNING: Assignment of peak 656 not found in chemical shift list. *** WARNING: Assignment of peak 661 not found in chemical shift list. *** WARNING: Assignment of peak 662 not found in chemical shift list. *** WARNING: Assignment of peak 663 not found in chemical shift list. *** WARNING: Assignment of peak 664 not found in chemical shift list. *** WARNING: Assignment of peak 667 not found in chemical shift list. *** WARNING: Assignment of peak 668 not found in chemical shift list. *** WARNING: Assignment of peak 669 not found in chemical shift list. *** WARNING: Assignment of peak 671 not found in chemical shift list. *** WARNING: Assignment of peak 672 not found in chemical shift list. *** WARNING: Assignment of peak 673 not found in chemical shift list. *** WARNING: Assignment of peak 678 not found in chemical shift list. *** WARNING: Assignment of peak 681 not found in chemical shift list. *** WARNING: Assignment of peak 682 not found in chemical shift list. *** WARNING: Assignment of peak 683 not found in chemical shift list. *** WARNING: Assignment of peak 684 not found in chemical shift list. *** WARNING: Assignment of peak 685 not found in chemical shift list. *** WARNING: Assignment of peak 687 not found in chemical shift list. *** WARNING: Assignment of peak 697 not found in chemical shift list. *** WARNING: Assignment of peak 698 not found in chemical shift list. *** WARNING: Assignment of peak 699 not found in chemical shift list. *** WARNING: Assignment of peak 700 not found in chemical shift list. *** WARNING: Assignment of peak 701 not found in chemical shift list. *** WARNING: Assignment of peak 702 not found in chemical shift list. *** WARNING: Assignment of peak 703 not found in chemical shift list. *** WARNING: Assignment of peak 704 not found in chemical shift list. *** WARNING: Assignment of peak 705 not found in chemical shift list. *** WARNING: Assignment of peak 706 not found in chemical shift list. *** WARNING: Assignment of peak 707 not found in chemical shift list. *** WARNING: Assignment of peak 708 not found in chemical shift list. *** WARNING: Assignment of peak 710 not found in chemical shift list. *** WARNING: Assignment of peak 715 not found in chemical shift list. *** WARNING: Assignment of peak 721 not found in chemical shift list. *** WARNING: Assignment of peak 722 not found in chemical shift list. *** WARNING: Assignment of peak 727 not found in chemical shift list. *** WARNING: Assignment of peak 734 not found in chemical shift list. *** WARNING: Assignment of peak 739 not found in chemical shift list. *** WARNING: Assignment of peak 740 not found in chemical shift list. *** WARNING: Assignment of peak 741 not found in chemical shift list. *** WARNING: Assignment of peak 748 not found in chemical shift list. *** WARNING: Assignment of peak 757 not found in chemical shift list. *** WARNING: Assignment of peak 758 not found in chemical shift list. *** WARNING: Assignment of peak 759 not found in chemical shift list. *** WARNING: Assignment of peak 760 not found in chemical shift list. *** WARNING: Assignment of peak 761 not found in chemical shift list. *** WARNING: Assignment of peak 762 not found in chemical shift list. *** WARNING: Assignment of peak 763 not found in chemical shift list. *** WARNING: Assignment of peak 764 not found in chemical shift list. *** WARNING: Assignment of peak 765 not found in chemical shift list. *** WARNING: Assignment of peak 767 not found in chemical shift list. *** WARNING: Assignment of peak 775 not found in chemical shift list. *** WARNING: Assignment of peak 776 not found in chemical shift list. *** WARNING: Assignment of peak 777 not found in chemical shift list. *** WARNING: Assignment of peak 778 not found in chemical shift list. *** WARNING: Assignment of peak 782 not found in chemical shift list. *** WARNING: Assignment of peak 783 not found in chemical shift list. *** WARNING: Assignment of peak 784 not found in chemical shift list. *** WARNING: Assignment of peak 785 not found in chemical shift list. *** WARNING: Assignment of peak 791 not found in chemical shift list. *** WARNING: Assignment of peak 792 not found in chemical shift list. *** WARNING: Assignment of peak 793 not found in chemical shift list. *** WARNING: Assignment of peak 794 not found in chemical shift list. *** WARNING: Assignment of peak 797 not found in chemical shift list. *** WARNING: Assignment of peak 798 not found in chemical shift list. *** WARNING: Assignment of peak 799 not found in chemical shift list. *** WARNING: Assignment of peak 800 not found in chemical shift list. *** WARNING: Assignment of peak 801 not found in chemical shift list. *** WARNING: Assignment of peak 802 not found in chemical shift list. *** WARNING: Assignment of peak 803 not found in chemical shift list. *** WARNING: Assignment of peak 804 not found in chemical shift list. *** WARNING: Assignment of peak 805 not found in chemical shift list. *** WARNING: Assignment of peak 822 not found in chemical shift list. *** WARNING: Assignment of peak 858 not found in chemical shift list. *** WARNING: Assignment of peak 860 not found in chemical shift list. *** WARNING: Assignment of peak 861 not found in chemical shift list. *** WARNING: Assignment of peak 862 not found in chemical shift list. *** WARNING: Assignment of peak 864 not found in chemical shift list. *** WARNING: Assignment of peak 865 not found in chemical shift list. *** WARNING: Assignment of peak 867 not found in chemical shift list. *** WARNING: Assignment of peak 870 not found in chemical shift list. *** WARNING: Assignment of peak 871 not found in chemical shift list. *** WARNING: Assignment of peak 879 not found in chemical shift list. *** WARNING: Assignment of peak 880 not found in chemical shift list. *** WARNING: Assignment of peak 882 not found in chemical shift list. *** WARNING: Assignment of peak 883 not found in chemical shift list. *** WARNING: Assignment of peak 885 not found in chemical shift list. *** WARNING: Assignment of peak 906 not found in chemical shift list. *** WARNING: Assignment of peak 907 not found in chemical shift list. *** WARNING: Assignment of peak 908 not found in chemical shift list. *** WARNING: Assignment of peak 909 not found in chemical shift list. *** WARNING: Assignment of peak 910 not found in chemical shift list. *** WARNING: Assignment of peak 922 not found in chemical shift list. *** WARNING: Assignment of peak 926 not found in chemical shift list. *** WARNING: Assignment of peak 929 not found in chemical shift list. *** WARNING: Assignment of peak 930 not found in chemical shift list. *** WARNING: Assignment of peak 943 not found in chemical shift list. *** WARNING: Assignment of peak 950 not found in chemical shift list. *** WARNING: Assignment of peak 954 not found in chemical shift list. *** WARNING: Assignment of peak 968 not found in chemical shift list. *** WARNING: Assignment of peak 972 not found in chemical shift list. *** WARNING: Assignment of peak 973 not found in chemical shift list. *** WARNING: Assignment of peak 980 not found in chemical shift list. *** WARNING: Assignment of peak 981 not found in chemical shift list. *** WARNING: Assignment of peak 982 not found in chemical shift list. *** WARNING: Assignment of peak 983 not found in chemical shift list. *** WARNING: Assignment of peak 984 not found in chemical shift list. *** WARNING: Assignment of peak 1005 not found in chemical shift list. *** WARNING: Assignment of peak 1007 not found in chemical shift list. *** WARNING: Assignment of peak 1008 not found in chemical shift list. *** WARNING: Assignment of peak 1010 not found in chemical shift list. *** WARNING: Assignment of peak 1011 not found in chemical shift list. *** WARNING: Assignment of peak 1014 not found in chemical shift list. *** WARNING: Assignment of peak 1015 not found in chemical shift list. *** WARNING: Assignment of peak 1022 not found in chemical shift list. *** WARNING: Assignment of peak 1023 not found in chemical shift list. *** WARNING: Assignment of peak 1089 not found in chemical shift list. *** WARNING: Assignment of peak 1090 not found in chemical shift list. *** WARNING: Assignment of peak 1135 not found in chemical shift list. *** WARNING: Assignment of peak 1136 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 1137. *** WARNING: Assignment of peak 1138 not found in chemical shift list. *** WARNING: Assignment of peak 1176 not found in chemical shift list. *** WARNING: Assignment of peak 1177 not found in chemical shift list. *** WARNING: Assignment of peak 1178 not found in chemical shift list. *** WARNING: Assignment of peak 1179 not found in chemical shift list. *** WARNING: Assignment of peak 1180 not found in chemical shift list. *** WARNING: Assignment of peak 1181 not found in chemical shift list. *** WARNING: Assignment of peak 1182 not found in chemical shift list. *** WARNING: Assignment of peak 1183 not found in chemical shift list. *** WARNING: Assignment of peak 1184 not found in chemical shift list. *** WARNING: Assignment of peak 1185 not found in chemical shift list. *** WARNING: Assignment of peak 1186 not found in chemical shift list. *** WARNING: Assignment of peak 1187 not found in chemical shift list. *** WARNING: Assignment of peak 1188 not found in chemical shift list. *** WARNING: Assignment of peak 1243 not found in chemical shift list. *** WARNING: Assignment of peak 1244 not found in chemical shift list. *** WARNING: Assignment of peak 1245 not found in chemical shift list. *** WARNING: Assignment of peak 1246 not found in chemical shift list. *** WARNING: Assignment of peak 1247 not found in chemical shift list. *** WARNING: Assignment of peak 1248 not found in chemical shift list. *** WARNING: Assignment of peak 1249 not found in chemical shift list. *** WARNING: Assignment of peak 1250 not found in chemical shift list. *** WARNING: Assignment of peak 1251 not found in chemical shift list. *** WARNING: Assignment of peak 1283 not found in chemical shift list. *** WARNING: Assignment of peak 1284 not found in chemical shift list. *** WARNING: Assignment of peak 1285 not found in chemical shift list. *** WARNING: Assignment of peak 1477 not found in chemical shift list. *** WARNING: Assignment of peak 1499 not found in chemical shift list. *** WARNING: Assignment of peak 1500 not found in chemical shift list. *** WARNING: Assignment of peak 1501 not found in chemical shift list. *** WARNING: Assignment of peak 1502 not found in chemical shift list. *** WARNING: Assignment of peak 1503 not found in chemical shift list. *** WARNING: Assignment of peak 1531 not found in chemical shift list. *** WARNING: Assignment of peak 1534 not found in chemical shift list. *** WARNING: Assignment of peak 1535 not found in chemical shift list. *** WARNING: Assignment of peak 1536 not found in chemical shift list. *** WARNING: Assignment of peak 1537 not found in chemical shift list. *** WARNING: Assignment of peak 1538 not found in chemical shift list. *** WARNING: Assignment of peak 1595 not found in chemical shift list. *** WARNING: Assignment of peak 1596 not found in chemical shift list. *** WARNING: Assignment of peak 1631 not found in chemical shift list. *** WARNING: Assignment of peak 1632 not found in chemical shift list. *** WARNING: Assignment of peak 1633 not found in chemical shift list. *** WARNING: Assignment of peak 1634 not found in chemical shift list. *** WARNING: Assignment of peak 1635 not found in chemical shift list. *** WARNING: Assignment of peak 1636 not found in chemical shift list. *** WARNING: Assignment of peak 1667 not found in chemical shift list. *** WARNING: Assignment of peak 1668 not found in chemical shift list. *** WARNING: Assignment of peak 1669 not found in chemical shift list. *** WARNING: Assignment of peak 1670 not found in chemical shift list. *** WARNING: Assignment of peak 1687 not found in chemical shift list. *** WARNING: Assignment of peak 1688 not found in chemical shift list. *** WARNING: Assignment of peak 1689 not found in chemical shift list. *** WARNING: Assignment of peak 1690 not found in chemical shift list. *** WARNING: Assignment of peak 1691 not found in chemical shift list. *** WARNING: Assignment of peak 1692 not found in chemical shift list. *** WARNING: Assignment of peak 1693 not found in chemical shift list. *** WARNING: Assignment of peak 1694 not found in chemical shift list. *** WARNING: Assignment of peak 1727 not found in chemical shift list. *** WARNING: Assignment of peak 1728 not found in chemical shift list. *** WARNING: Assignment of peak 1765 not found in chemical shift list. *** WARNING: Assignment of peak 1817 not found in chemical shift list. *** WARNING: Assignment of peak 1818 not found in chemical shift list. Peak list "c13no.peaks" read, 1508 peaks, 447 assignments. - candid:loadlists: peaks set volume=abs(volume) Volume of 2544 peaks set. - candid:loadlists: peaks select none 0 of 2544 peaks, 0 of 2544 assignments selected. - candid:loadlists: peak unassign "! / **" Assignment of 2544 peaks deleted. - candid:loadlists: peaks select "! *, *" 2544 of 2544 peaks, 2544 of 2544 assignments selected. - candid: assign gamma=0.5 ambiguity=20 support=0.02..20.0 transposed=10.0 observ able=10.0 structure=0.75 smooth=0.5 volume=0.001 rsupport=0.75 tsupport=1.0 0 quality=0.2 Peaks: selected : 1036 with diagonal assignment : 56 without assignment possibility : 477 with one assignment possibility : 78 with multiple assignment possibilities : 425 with given assignment possibilities : 0 with unique volume contribution : 173 with multiple volume contributions : 330 eliminated by violation filter : 0 Peaks: selected : 1036 without assignment : 528 with assignment : 508 with unique assignment : 211 with multiple assignment : 297 with reference assignment : 0 with identical reference assignment : 0 with compatible reference assignment : 0 with incompatible reference assignment : 0 with additional reference assignment : 0 with additional assignment : 508 Atoms with eliminated volume contribution > 2.5: HN GLY 47 3.0 HN ALA 55 3.0 HN ALA 57 3.0 HN HIS 75 3.0 HN GLU- 85 4.7 Peaks: selected : 1508 with diagonal assignment : 146 without assignment possibility : 785 with one assignment possibility : 61 with multiple assignment possibilities : 516 with given assignment possibilities : 0 with unique volume contribution : 207 with multiple volume contributions : 370 eliminated by violation filter : 0 Peaks: selected : 1508 without assignment : 837 with assignment : 671 with unique assignment : 305 with multiple assignment : 366 with reference assignment : 447 with identical reference assignment : 189 with compatible reference assignment : 136 with incompatible reference assignment : 30 with additional reference assignment : 92 with additional assignment : 316 Atoms with eliminated volume contribution > 2.5: HB3 PRO 46 4.0 HG3 PRO 46 3.3 QB ALA 55 3.0 HB2 PHE 60 5.0 QG2 THR 64 6.1 HB3 ASN 65 5.0 HB3 LYS+ 73 2.5 HB VAL 84 3.0 - candid: peaks select " ** list=1" 1036 of 2544 peaks, 1622 of 3948 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 2.78E+07 set for 873 atoms. - candid: peaks select " ** list=2" 1508 of 2544 peaks, 2326 of 3948 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 1.57E+07 set for 873 atoms. - candid: peaks unassign ** Assignment of 3948 peaks deleted. - candid: peaks select ** 2544 of 2544 peaks, 2544 of 2544 assignments selected. - candid: peaks select " ** list=1" 1036 of 2544 peaks, 1541 of 3753 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 1.63E+07 set for 873 atoms. - candid: peaks calibrate " ** list=1" 429 upper limits added, 0/4 at lower/upper bound, average 4.33 A. - candid: write upl n15no-cycle2.upl Distance constraint file "n15no-cycle2.upl" written, 429 upper limits, 931 assignments. - candid: caltab Distance constraints: -2.99 A: 7 1.6% 3.00-3.99 A: 123 28.7% 4.00-4.99 A: 241 56.2% 5.00-5.99 A: 58 13.5% 6.00- A: 0 0.0% All: 429 100.0% - candid: peaks select " ** list=2" 1508 of 2544 peaks, 2212 of 3753 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 8.81E+06 set for 873 atoms. - candid: peaks calibrate " ** list=2" 497 upper limits added, 4/14 at lower/upper bound, average 4.10 A. - candid: write upl c13no-cycle2.upl Distance constraint file "c13no-cycle2.upl" written, 497 upper limits, 1140 assignments. - candid: caltab Distance constraints: -2.99 A: 34 6.8% 3.00-3.99 A: 185 37.2% 4.00-4.99 A: 218 43.9% 5.00-5.99 A: 60 12.1% 6.00- A: 0 0.0% All: 497 100.0% - candid: distance delete 1140 distance constraints deleted. - candid: read upl n15no-cycle2.upl append Distance constraint file "n15no-cycle2.upl" read, 429 upper limits, 931 assignments. - candid: read upl c13no-cycle2.upl append Distance constraint file "c13no-cycle2.upl" read, 497 upper limits, 1140 assignments. - candid: distance unique 88 duplicate distance constraints deleted. - candid: distance select "*, * levels=4.. multiple=ifall" 64 of 838 distance constraints, 171 of 1952 assignments selected. - candid: distance combine support=0.0..10000.0 combination=advanced equal 64 constraints: 0 unchanged, 64 combined, 0 deleted. - candid: distance select "*, *" 838 of 838 distance constraints, 2123 of 2123 assignments selected. - candid: distance multiple 292 distance constraints deleted. - candid: write upl cycle2.upl Distance constraint file "cycle2.upl" written, 546 upper limits, 1560 assignments. - candid: caltab Distance constraints: -2.99 A: 23 4.2% 3.00-3.99 A: 157 28.8% 4.00-4.99 A: 290 53.1% 5.00-5.99 A: 76 13.9% 6.00- A: 0 0.0% All: 546 100.0% - CANDID:ANNEAL: ./init - init: read lib /s/src/cyana-1.0.6/lib/cyana.lib Library file "/s/src/cyana-1.0.6/lib/cyana.lib" read, 50 residue types. - init: read seq bc019267.seq Sequence file "bc019267.seq" read, 46 residues. - CANDID:ANNEAL: read upl cycle2.upl Distance constraint file "cycle2.upl" read, 546 upper limits, 1560 assignments. - CANDID:ANNEAL: read aco bc019267.aco Angle constraint file "bc019267.aco" read, 55 constraints for 55 angles. - CANDID:ANNEAL: calc_all structures=n steps=10000 100 structures selected. 100 random structures created (seed 24827). Structure annealed in 11 s, f = 54.4525. Structure annealed in 11 s, f = 53.8772. Structure annealed in 11 s, f = 48.8014. Structure annealed in 11 s, f = 43.2098. Structure annealed in 11 s, f = 36.4938. Structure annealed in 11 s, f = 46.2026. Structure annealed in 11 s, f = 40.1423. Structure annealed in 11 s, f = 51.0933. Structure annealed in 11 s, f = 45.6814. Structure annealed in 11 s, f = 47.6180. Structure annealed in 11 s, f = 60.5424. Structure annealed in 11 s, f = 36.6756. Structure annealed in 11 s, f = 50.7443. Structure annealed in 11 s, f = 33.6605. Structure annealed in 11 s, f = 42.0940. Structure annealed in 11 s, f = 46.8555. Structure annealed in 11 s, f = 41.1792. Structure annealed in 11 s, f = 68.0429. Structure annealed in 11 s, f = 49.3328. Structure annealed in 11 s, f = 50.1134. Structure annealed in 11 s, f = 49.4733. Structure annealed in 11 s, f = 49.7601. Structure annealed in 11 s, f = 35.8553. Structure annealed in 11 s, f = 37.7580. Structure annealed in 11 s, f = 38.4544. Structure annealed in 11 s, f = 44.7937. Structure annealed in 11 s, f = 53.7533. Structure annealed in 11 s, f = 52.1060. Structure annealed in 11 s, f = 50.1330. Structure annealed in 11 s, f = 52.7093. Structure annealed in 11 s, f = 43.8987. Structure annealed in 11 s, f = 53.9109. Structure annealed in 11 s, f = 42.5234. Structure annealed in 11 s, f = 63.4427. Structure annealed in 11 s, f = 49.4957. Structure annealed in 11 s, f = 48.5800. Structure annealed in 11 s, f = 48.1386. Structure annealed in 11 s, f = 44.2628. Structure annealed in 11 s, f = 49.2421. Structure annealed in 11 s, f = 37.0274. Structure annealed in 11 s, f = 45.8077. Structure annealed in 11 s, f = 47.5812. Structure annealed in 11 s, f = 61.3033. Structure annealed in 11 s, f = 46.6778. Structure annealed in 11 s, f = 37.7745. Structure annealed in 11 s, f = 49.6006. Structure annealed in 11 s, f = 51.5984. Structure annealed in 11 s, f = 36.5596. Structure annealed in 11 s, f = 57.1733. Structure annealed in 11 s, f = 39.3835. Structure annealed in 11 s, f = 52.1378. Structure annealed in 11 s, f = 43.7907. Structure annealed in 11 s, f = 50.5028. Structure annealed in 11 s, f = 46.3473. Structure annealed in 11 s, f = 42.9994. Structure annealed in 11 s, f = 36.6538. Structure annealed in 11 s, f = 55.9259. Structure annealed in 11 s, f = 50.9659. Structure annealed in 11 s, f = 53.4787. Structure annealed in 11 s, f = 58.7828. Structure annealed in 11 s, f = 56.3450. Structure annealed in 11 s, f = 43.8259. Structure annealed in 11 s, f = 57.7731. Structure annealed in 11 s, f = 45.0769. Structure annealed in 11 s, f = 40.3142. Structure annealed in 11 s, f = 53.1088. Structure annealed in 11 s, f = 52.5691. Structure annealed in 11 s, f = 41.0336. Structure annealed in 11 s, f = 34.9414. Structure annealed in 11 s, f = 28.7066. Structure annealed in 11 s, f = 78.3828. Structure annealed in 11 s, f = 47.7191. Structure annealed in 11 s, f = 49.9748. Structure annealed in 11 s, f = 49.0341. Structure annealed in 11 s, f = 58.4387. Structure annealed in 11 s, f = 37.0718. Structure annealed in 11 s, f = 42.1140. Structure annealed in 11 s, f = 81.2708. Structure annealed in 11 s, f = 50.5542. Structure annealed in 11 s, f = 54.4169. Structure annealed in 11 s, f = 55.3100. Structure annealed in 11 s, f = 33.7655. Structure annealed in 11 s, f = 48.4294. Structure annealed in 11 s, f = 50.0576. Structure annealed in 11 s, f = 50.8416. Structure annealed in 11 s, f = 54.9578. Structure annealed in 11 s, f = 66.7105. Structure annealed in 11 s, f = 48.3224. Structure annealed in 11 s, f = 51.9126. Structure annealed in 11 s, f = 42.3896. Structure annealed in 11 s, f = 46.1220. Structure annealed in 11 s, f = 56.5661. Structure annealed in 11 s, f = 39.5332. Structure annealed in 11 s, f = 50.1559. Structure annealed in 11 s, f = 46.6388. Structure annealed in 11 s, f = 47.2379. Structure annealed in 10 s, f = 42.6573. Structure annealed in 11 s, f = 36.8202. Structure annealed in 11 s, f = 50.7514. Structure annealed in 11 s, f = 62.7520. 100 structures finished in 141 s (1 s/structure). - CANDID:ANNEAL: overview cycle2 structures=20 cor 20 structures selected. Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 28.71 5 31.8 1.28 18 17.2 0.47 19 253.1 43.82 2 33.66 7 35.6 1.70 11 12.3 0.39 12 261.5 62.18 3 33.76 8 34.8 1.65 19 16.9 0.56 21 246.4 28.65 4 34.94 4 36.5 1.59 14 16.8 0.33 19 313.8 63.04 5 35.86 6 36.4 1.69 19 16.7 0.48 23 343.3 42.38 6 36.49 9 37.3 1.74 23 18.8 0.46 21 250.6 32.63 7 36.56 8 38.6 1.61 22 18.0 0.43 23 280.9 27.82 8 36.65 4 34.3 1.56 29 20.5 0.65 17 303.8 39.71 9 36.68 9 39.7 1.45 22 18.1 0.53 16 221.7 38.37 10 36.82 7 37.3 1.62 24 19.3 0.44 25 357.1 33.36 11 37.03 8 37.5 1.47 15 15.5 0.58 22 312.0 49.17 12 37.07 8 39.8 1.68 18 17.5 0.56 16 231.9 26.35 13 37.76 8 38.3 1.56 22 17.4 0.47 24 325.3 33.34 14 37.77 5 37.7 1.53 26 22.5 0.63 25 308.0 33.06 15 38.45 6 40.3 1.76 20 19.7 0.42 18 280.4 41.67 16 39.38 6 42.0 1.37 19 19.7 0.46 25 327.7 38.15 17 39.53 9 39.2 1.84 27 18.2 0.33 17 281.3 38.23 18 40.14 11 39.4 1.71 31 20.7 0.48 19 258.5 28.95 19 40.31 9 41.5 1.60 26 21.8 0.56 24 286.0 32.61 20 41.03 12 41.5 1.62 29 21.6 0.47 21 270.9 29.67 Ave 36.93 7 38.0 1.60 22 18.5 0.49 20 285.7 38.16 +/- 2.73 2 2.6 0.13 5 2.3 0.08 4 36.4 10.02 Min 28.71 4 31.8 1.28 11 12.3 0.33 12 221.7 26.35 Max 41.03 12 42.0 1.84 31 22.5 0.65 25 357.1 63.04 Overview file "cycle2.ovw" written. DG coordinate file "cycle2.cor" written, 20 conformers. =================== CANDID cycle 3 =================== - candid: ./init - init: read lib /s/src/cyana-1.0.6/lib/cyana.lib Library file "/s/src/cyana-1.0.6/lib/cyana.lib" read, 50 residue types. - init: read seq bc019267.seq Sequence file "bc019267.seq" read, 46 residues. - candid: read cor cycle2.cor DG coordinate file "cycle2.cor" read, 20 conformers. - candid: read upl cycle2.upl Distance constraint file "cycle2.upl" read, 546 upper limits, 1560 assignments. - candid:loadlists: read prot bc019267.prot unknown=warn Chemical shift list "bc019267.prot" read, 463 chemical shifts. - candid:loadlists: read peaks n15no.peaks *** WARNING: Assignment of peak 1 not found in chemical shift list. *** WARNING: Assignment of peak 2 not found in chemical shift list. *** WARNING: Assignment of peak 3 not found in chemical shift list. *** WARNING: Assignment of peak 4 not found in chemical shift list. *** WARNING: Assignment of peak 5 not found in chemical shift list. *** WARNING: Assignment of peak 6 not found in chemical shift list. *** WARNING: Assignment of peak 7 not found in chemical shift list. *** WARNING: Assignment of peak 8 not found in chemical shift list. *** WARNING: Assignment of peak 9 not found in chemical shift list. *** WARNING: Assignment of peak 10 not found in chemical shift list. *** WARNING: Assignment of peak 11 not found in chemical shift list. *** WARNING: Assignment of peak 12 not found in chemical shift list. *** WARNING: Assignment of peak 13 not found in chemical shift list. *** WARNING: Assignment of peak 14 not found in chemical shift list. *** WARNING: Assignment of peak 15 not found in chemical shift list. *** WARNING: Assignment of peak 16 not found in chemical shift list. *** WARNING: Assignment of peak 17 not found in chemical shift list. *** WARNING: Assignment of peak 18 not found in chemical shift list. *** WARNING: Assignment of peak 19 not found in chemical shift list. *** WARNING: Assignment of peak 20 not found in chemical shift list. *** WARNING: Assignment of peak 21 not found in chemical shift list. *** WARNING: Assignment of peak 23 not found in chemical shift list. *** WARNING: Assignment of peak 24 not found in chemical shift list. *** WARNING: Assignment of peak 25 not found in chemical shift list. *** WARNING: Assignment of peak 26 not found in chemical shift list. *** WARNING: Assignment of peak 27 not found in chemical shift list. *** WARNING: Assignment of peak 28 not found in chemical shift list. *** WARNING: Assignment of peak 29 not found in chemical shift list. *** WARNING: Assignment of peak 30 not found in chemical shift list. *** WARNING: Assignment of peak 31 not found in chemical shift list. *** WARNING: Assignment of peak 39 not found in chemical shift list. *** WARNING: Assignment of peak 40 not found in chemical shift list. *** WARNING: Assignment of peak 41 not found in chemical shift list. *** WARNING: Assignment of peak 42 not found in chemical shift list. *** WARNING: Assignment of peak 43 not found in chemical shift list. *** WARNING: Assignment of peak 44 not found in chemical shift list. *** WARNING: Assignment of peak 45 not found in chemical shift list. *** WARNING: Assignment of peak 46 not found in chemical shift list. *** WARNING: Assignment of peak 47 not found in chemical shift list. *** WARNING: Assignment of peak 48 not found in chemical shift list. *** WARNING: Assignment of peak 49 not found in chemical shift list. *** WARNING: Assignment of peak 50 not found in chemical shift list. *** WARNING: Assignment of peak 51 not found in chemical shift list. *** WARNING: Assignment of peak 52 not found in chemical shift list. *** WARNING: Assignment of peak 53 not found in chemical shift list. *** WARNING: Assignment of peak 54 not found in chemical shift list. *** WARNING: Assignment of peak 55 not found in chemical shift list. *** WARNING: Assignment of peak 56 not found in chemical shift list. *** WARNING: Assignment of peak 57 not found in chemical shift list. *** WARNING: Assignment of peak 58 not found in chemical shift list. *** WARNING: Assignment of peak 59 not found in chemical shift list. *** WARNING: Assignment of peak 60 not found in chemical shift list. *** WARNING: Assignment of peak 61 not found in chemical shift list. *** WARNING: Assignment of peak 62 not found in chemical shift list. *** WARNING: Assignment of peak 63 not found in chemical shift list. *** WARNING: Assignment of peak 64 not found in chemical shift list. *** WARNING: Assignment of peak 65 not found in chemical shift list. *** WARNING: Assignment of peak 66 not found in chemical shift list. *** WARNING: Assignment of peak 67 not found in chemical shift list. *** WARNING: Assignment of peak 68 not found in chemical shift list. *** WARNING: Assignment of peak 69 not found in chemical shift list. *** WARNING: Assignment of peak 70 not found in chemical shift list. *** WARNING: Assignment of peak 71 not found in chemical shift list. *** WARNING: Assignment of peak 72 not found in chemical shift list. *** WARNING: Assignment of peak 73 not found in chemical shift list. *** WARNING: Assignment of peak 74 not found in chemical shift list. *** WARNING: Assignment of peak 75 not found in chemical shift list. *** WARNING: Assignment of peak 76 not found in chemical shift list. *** WARNING: Assignment of peak 77 not found in chemical shift list. *** WARNING: Assignment of peak 78 not found in chemical shift list. *** WARNING: Assignment of peak 79 not found in chemical shift list. *** WARNING: Assignment of peak 80 not found in chemical shift list. *** WARNING: Assignment of peak 81 not found in chemical shift list. *** WARNING: Assignment of peak 82 not found in chemical shift list. *** WARNING: Assignment of peak 83 not found in chemical shift list. *** WARNING: Assignment of peak 84 not found in chemical shift list. *** WARNING: Assignment of peak 85 not found in chemical shift list. *** WARNING: Assignment of peak 86 not found in chemical shift list. *** WARNING: Assignment of peak 87 not found in chemical shift list. *** WARNING: Assignment of peak 88 not found in chemical shift list. *** WARNING: Assignment of peak 89 not found in chemical shift list. *** WARNING: Assignment of peak 90 not found in chemical shift list. *** WARNING: Assignment of peak 91 not found in chemical shift list. *** WARNING: Assignment of peak 92 not found in chemical shift list. *** WARNING: Assignment of peak 93 not found in chemical shift list. *** WARNING: Assignment of peak 94 not found in chemical shift list. *** WARNING: Assignment of peak 95 not found in chemical shift list. *** WARNING: Assignment of peak 96 not found in chemical shift list. *** WARNING: Assignment of peak 98 not found in chemical shift list. *** WARNING: Assignment of peak 99 not found in chemical shift list. *** WARNING: Assignment of peak 100 not found in chemical shift list. *** WARNING: Assignment of peak 101 not found in chemical shift list. *** WARNING: Assignment of peak 102 not found in chemical shift list. *** WARNING: Assignment of peak 103 not found in chemical shift list. *** WARNING: Assignment of peak 106 not found in chemical shift list. *** WARNING: Assignment of peak 107 not found in chemical shift list. *** WARNING: Assignment of peak 108 not found in chemical shift list. *** WARNING: Assignment of peak 109 not found in chemical shift list. *** WARNING: Assignment of peak 110 not found in chemical shift list. *** WARNING: Assignment of peak 111 not found in chemical shift list. *** WARNING: Assignment of peak 112 not found in chemical shift list. *** WARNING: Assignment of peak 113 not found in chemical shift list. *** WARNING: Assignment of peak 114 not found in chemical shift list. *** WARNING: Assignment of peak 115 not found in chemical shift list. *** WARNING: Assignment of peak 116 not found in chemical shift list. *** WARNING: Assignment of peak 117 not found in chemical shift list. *** WARNING: Assignment of peak 118 not found in chemical shift list. *** WARNING: Assignment of peak 119 not found in chemical shift list. *** WARNING: Assignment of peak 121 not found in chemical shift list. *** WARNING: Assignment of peak 122 not found in chemical shift list. *** WARNING: Assignment of peak 123 not found in chemical shift list. *** WARNING: Assignment of peak 124 not found in chemical shift list. *** WARNING: Assignment of peak 125 not found in chemical shift list. *** WARNING: Assignment of peak 126 not found in chemical shift list. *** WARNING: Assignment of peak 127 not found in chemical shift list. *** WARNING: Assignment of peak 129 not found in chemical shift list. *** WARNING: Assignment of peak 130 not found in chemical shift list. *** WARNING: Assignment of peak 131 not found in chemical shift list. *** WARNING: Assignment of peak 132 not found in chemical shift list. *** WARNING: Assignment of peak 133 not found in chemical shift list. *** WARNING: Assignment of peak 134 not found in chemical shift list. *** WARNING: Assignment of peak 135 not found in chemical shift list. *** WARNING: Assignment of peak 136 not found in chemical shift list. *** WARNING: Assignment of peak 137 not found in chemical shift list. *** WARNING: Assignment of peak 138 not found in chemical shift list. *** WARNING: Assignment of peak 139 not found in chemical shift list. *** WARNING: Assignment of peak 140 not found in chemical shift list. *** WARNING: Assignment of peak 141 not found in chemical shift list. *** WARNING: Assignment of peak 142 not found in chemical shift list. *** WARNING: Assignment of peak 143 not found in chemical shift list. *** WARNING: Assignment of peak 144 not found in chemical shift list. *** WARNING: Assignment of peak 145 not found in chemical shift list. *** WARNING: Assignment of peak 146 not found in chemical shift list. *** WARNING: Assignment of peak 147 not found in chemical shift list. *** WARNING: Assignment of peak 148 not found in chemical shift list. *** WARNING: Assignment of peak 149 not found in chemical shift list. *** WARNING: Assignment of peak 150 not found in chemical shift list. *** WARNING: Assignment of peak 151 not found in chemical shift list. *** WARNING: Assignment of peak 152 not found in chemical shift list. *** WARNING: Assignment of peak 153 not found in chemical shift list. *** WARNING: Assignment of peak 154 not found in chemical shift list. *** WARNING: Assignment of peak 155 not found in chemical shift list. *** WARNING: Assignment of peak 157 not found in chemical shift list. *** WARNING: Assignment of peak 158 not found in chemical shift list. *** WARNING: Assignment of peak 159 not found in chemical shift list. *** WARNING: Assignment of peak 160 not found in chemical shift list. *** WARNING: Assignment of peak 161 not found in chemical shift list. *** WARNING: Assignment of peak 162 not found in chemical shift list. *** WARNING: Assignment of peak 163 not found in chemical shift list. *** WARNING: Assignment of peak 164 not found in chemical shift list. *** WARNING: Assignment of peak 165 not found in chemical shift list. *** WARNING: Assignment of peak 166 not found in chemical shift list. *** WARNING: Assignment of peak 167 not found in chemical shift list. *** WARNING: Assignment of peak 168 not found in chemical shift list. *** WARNING: Assignment of peak 170 not found in chemical shift list. *** WARNING: Assignment of peak 171 not found in chemical shift list. *** WARNING: Assignment of peak 172 not found in chemical shift list. *** WARNING: Assignment of peak 173 not found in chemical shift list. *** WARNING: Assignment of peak 174 not found in chemical shift list. *** WARNING: Assignment of peak 176 not found in chemical shift list. *** WARNING: Assignment of peak 177 not found in chemical shift list. *** WARNING: Assignment of peak 178 not found in chemical shift list. *** WARNING: Assignment of peak 180 not found in chemical shift list. *** WARNING: Assignment of peak 181 not found in chemical shift list. *** WARNING: Assignment of peak 182 not found in chemical shift list. *** WARNING: Assignment of peak 183 not found in chemical shift list. *** WARNING: Assignment of peak 184 not found in chemical shift list. *** WARNING: Assignment of peak 185 not found in chemical shift list. *** WARNING: Assignment of peak 186 not found in chemical shift list. *** WARNING: Assignment of peak 187 not found in chemical shift list. *** WARNING: Assignment of peak 188 not found in chemical shift list. *** WARNING: Assignment of peak 189 not found in chemical shift list. *** WARNING: Assignment of peak 191 not found in chemical shift list. *** WARNING: Assignment of peak 192 not found in chemical shift list. *** WARNING: Assignment of peak 193 not found in chemical shift list. *** WARNING: Assignment of peak 194 not found in chemical shift list. *** WARNING: Assignment of peak 196 not found in chemical shift list. *** WARNING: Assignment of peak 197 not found in chemical shift list. *** WARNING: Assignment of peak 199 not found in chemical shift list. *** WARNING: Assignment of peak 202 not found in chemical shift list. *** WARNING: Assignment of peak 203 not found in chemical shift list. *** WARNING: Assignment of peak 204 not found in chemical shift list. *** WARNING: Assignment of peak 205 not found in chemical shift list. *** WARNING: Assignment of peak 206 not found in chemical shift list. *** WARNING: Assignment of peak 207 not found in chemical shift list. *** WARNING: Assignment of peak 208 not found in chemical shift list. *** WARNING: Assignment of peak 209 not found in chemical shift list. *** WARNING: Assignment of peak 210 not found in chemical shift list. *** WARNING: Assignment of peak 211 not found in chemical shift list. *** WARNING: Assignment of peak 212 not found in chemical shift list. *** WARNING: Assignment of peak 213 not found in chemical shift list. *** WARNING: Assignment of peak 214 not found in chemical shift list. *** WARNING: Assignment of peak 216 not found in chemical shift list. *** WARNING: Assignment of peak 217 not found in chemical shift list. *** WARNING: Assignment of peak 218 not found in chemical shift list. *** WARNING: Assignment of peak 219 not found in chemical shift list. *** WARNING: Assignment of peak 220 not found in chemical shift list. *** WARNING: Assignment of peak 222 not found in chemical shift list. *** WARNING: Assignment of peak 223 not found in chemical shift list. *** WARNING: Assignment of peak 224 not found in chemical shift list. *** WARNING: Assignment of peak 225 not found in chemical shift list. *** WARNING: Assignment of peak 226 not found in chemical shift list. *** WARNING: Assignment of peak 227 not found in chemical shift list. *** WARNING: Assignment of peak 228 not found in chemical shift list. *** WARNING: Assignment of peak 229 not found in chemical shift list. *** WARNING: Assignment of peak 230 not found in chemical shift list. *** WARNING: Assignment of peak 231 not found in chemical shift list. *** WARNING: Assignment of peak 232 not found in chemical shift list. *** WARNING: Assignment of peak 233 not found in chemical shift list. *** WARNING: Assignment of peak 250 not found in chemical shift list. *** WARNING: Assignment of peak 251 not found in chemical shift list. *** WARNING: Assignment of peak 252 not found in chemical shift list. *** WARNING: Assignment of peak 253 not found in chemical shift list. *** WARNING: Assignment of peak 254 not found in chemical shift list. *** WARNING: Assignment of peak 255 not found in chemical shift list. *** WARNING: Assignment of peak 256 not found in chemical shift list. *** WARNING: Assignment of peak 257 not found in chemical shift list. *** WARNING: Assignment of peak 258 not found in chemical shift list. *** WARNING: Assignment of peak 259 not found in chemical shift list. *** WARNING: Assignment of peak 260 not found in chemical shift list. *** WARNING: Assignment of peak 261 not found in chemical shift list. *** WARNING: Assignment of peak 262 not found in chemical shift list. *** WARNING: Assignment of peak 263 not found in chemical shift list. *** WARNING: Assignment of peak 264 not found in chemical shift list. *** WARNING: Assignment of peak 265 not found in chemical shift list. *** WARNING: Assignment of peak 266 not found in chemical shift list. *** WARNING: Assignment of peak 267 not found in chemical shift list. *** WARNING: Assignment of peak 268 not found in chemical shift list. *** WARNING: Assignment of peak 269 not found in chemical shift list. *** WARNING: Assignment of peak 270 not found in chemical shift list. *** WARNING: Assignment of peak 278 not found in chemical shift list. *** WARNING: Assignment of peak 279 not found in chemical shift list. *** WARNING: Assignment of peak 280 not found in chemical shift list. *** WARNING: Assignment of peak 281 not found in chemical shift list. *** WARNING: Assignment of peak 282 not found in chemical shift list. *** WARNING: Assignment of peak 283 not found in chemical shift list. *** WARNING: Assignment of peak 284 not found in chemical shift list. *** WARNING: Assignment of peak 285 not found in chemical shift list. *** WARNING: Assignment of peak 286 not found in chemical shift list. *** WARNING: Assignment of peak 287 not found in chemical shift list. *** WARNING: Assignment of peak 288 not found in chemical shift list. *** WARNING: Assignment of peak 289 not found in chemical shift list. *** WARNING: Assignment of peak 290 not found in chemical shift list. *** WARNING: Assignment of peak 291 not found in chemical shift list. *** WARNING: Assignment of peak 292 not found in chemical shift list. *** WARNING: Assignment of peak 293 not found in chemical shift list. *** WARNING: Assignment of peak 294 not found in chemical shift list. *** WARNING: Assignment of peak 295 not found in chemical shift list. *** WARNING: Assignment of peak 296 not found in chemical shift list. *** WARNING: Assignment of peak 297 not found in chemical shift list. *** WARNING: Assignment of peak 298 not found in chemical shift list. *** WARNING: Assignment of peak 299 not found in chemical shift list. *** WARNING: Assignment of peak 300 not found in chemical shift list. *** WARNING: Assignment of peak 331 not found in chemical shift list. *** WARNING: Assignment of peak 335 not found in chemical shift list. *** WARNING: Assignment of peak 336 not found in chemical shift list. *** WARNING: Assignment of peak 337 not found in chemical shift list. *** WARNING: Assignment of peak 338 not found in chemical shift list. *** WARNING: Assignment of peak 340 not found in chemical shift list. *** WARNING: Assignment of peak 341 not found in chemical shift list. *** WARNING: Assignment of peak 342 not found in chemical shift list. *** WARNING: Assignment of peak 343 not found in chemical shift list. *** WARNING: Assignment of peak 345 not found in chemical shift list. *** WARNING: Assignment of peak 346 not found in chemical shift list. *** WARNING: Assignment of peak 347 not found in chemical shift list. *** WARNING: Assignment of peak 348 not found in chemical shift list. *** WARNING: Assignment of peak 349 not found in chemical shift list. *** WARNING: Assignment of peak 350 not found in chemical shift list. *** WARNING: Assignment of peak 351 not found in chemical shift list. *** WARNING: Assignment of peak 352 not found in chemical shift list. *** WARNING: Assignment of peak 353 not found in chemical shift list. *** WARNING: Assignment of peak 355 not found in chemical shift list. *** WARNING: Assignment of peak 356 not found in chemical shift list. *** WARNING: Assignment of peak 357 not found in chemical shift list. *** WARNING: Assignment of peak 358 not found in chemical shift list. *** WARNING: Assignment of peak 359 not found in chemical shift list. *** WARNING: Assignment of peak 360 not found in chemical shift list. *** WARNING: Assignment of peak 361 not found in chemical shift list. *** WARNING: Assignment of peak 362 not found in chemical shift list. *** WARNING: Assignment of peak 363 not found in chemical shift list. *** WARNING: Assignment of peak 364 not found in chemical shift list. *** WARNING: Assignment of peak 366 not found in chemical shift list. *** WARNING: Assignment of peak 367 not found in chemical shift list. *** WARNING: Assignment of peak 368 not found in chemical shift list. *** WARNING: Assignment of peak 371 not found in chemical shift list. *** WARNING: Assignment of peak 372 not found in chemical shift list. *** WARNING: Assignment of peak 373 not found in chemical shift list. *** WARNING: Assignment of peak 374 not found in chemical shift list. *** WARNING: Assignment of peak 375 not found in chemical shift list. *** WARNING: Assignment of peak 376 not found in chemical shift list. *** WARNING: Assignment of peak 377 not found in chemical shift list. *** WARNING: Assignment of peak 378 not found in chemical shift list. *** WARNING: Assignment of peak 379 not found in chemical shift list. *** WARNING: Assignment of peak 380 not found in chemical shift list. *** WARNING: Assignment of peak 381 not found in chemical shift list. *** WARNING: Assignment of peak 382 not found in chemical shift list. *** WARNING: Assignment of peak 383 not found in chemical shift list. *** WARNING: Assignment of peak 384 not found in chemical shift list. *** WARNING: Assignment of peak 385 not found in chemical shift list. *** WARNING: Assignment of peak 386 not found in chemical shift list. *** WARNING: Assignment of peak 388 not found in chemical shift list. *** WARNING: Assignment of peak 675 not found in chemical shift list. *** WARNING: Assignment of peak 676 not found in chemical shift list. *** WARNING: Assignment of peak 677 not found in chemical shift list. *** WARNING: Assignment of peak 678 not found in chemical shift list. *** WARNING: Assignment of peak 726 not found in chemical shift list. *** WARNING: Assignment of peak 728 not found in chemical shift list. *** WARNING: Assignment of peak 729 not found in chemical shift list. *** WARNING: Assignment of peak 730 not found in chemical shift list. *** WARNING: Assignment of peak 731 not found in chemical shift list. *** WARNING: Assignment of peak 732 not found in chemical shift list. *** WARNING: Assignment of peak 733 not found in chemical shift list. *** WARNING: Assignment of peak 734 not found in chemical shift list. *** WARNING: Assignment of peak 804 not found in chemical shift list. *** WARNING: Assignment of peak 805 not found in chemical shift list. *** WARNING: Assignment of peak 806 not found in chemical shift list. *** WARNING: Assignment of peak 807 not found in chemical shift list. *** WARNING: Assignment of peak 808 not found in chemical shift list. *** WARNING: Assignment of peak 809 not found in chemical shift list. *** WARNING: Assignment of peak 810 not found in chemical shift list. *** WARNING: Assignment of peak 889 not found in chemical shift list. *** WARNING: Assignment of peak 890 not found in chemical shift list. *** WARNING: Assignment of peak 891 not found in chemical shift list. *** WARNING: Assignment of peak 892 not found in chemical shift list. *** WARNING: Assignment of peak 910 not found in chemical shift list. *** WARNING: Assignment of peak 911 not found in chemical shift list. *** WARNING: Assignment of peak 912 not found in chemical shift list. *** WARNING: Assignment of peak 913 not found in chemical shift list. *** WARNING: Assignment of peak 914 not found in chemical shift list. *** WARNING: Assignment of peak 915 not found in chemical shift list. *** WARNING: Assignment of peak 916 not found in chemical shift list. *** WARNING: Assignment of peak 917 not found in chemical shift list. *** WARNING: Assignment of peak 918 not found in chemical shift list. *** WARNING: Assignment of peak 919 not found in chemical shift list. *** WARNING: Assignment of peak 939 not found in chemical shift list. *** WARNING: Assignment of peak 940 not found in chemical shift list. *** WARNING: Assignment of peak 941 not found in chemical shift list. *** WARNING: Assignment of peak 942 not found in chemical shift list. *** WARNING: Assignment of peak 943 not found in chemical shift list. *** WARNING: Assignment of peak 944 not found in chemical shift list. *** WARNING: Assignment of peak 972 not found in chemical shift list. *** WARNING: Assignment of peak 976 not found in chemical shift list. *** WARNING: Assignment of peak 978 not found in chemical shift list. *** WARNING: Assignment of peak 979 not found in chemical shift list. *** WARNING: Assignment of peak 980 not found in chemical shift list. *** WARNING: Assignment of peak 981 not found in chemical shift list. *** WARNING: Assignment of peak 982 not found in chemical shift list. *** WARNING: Assignment of peak 983 not found in chemical shift list. *** WARNING: Assignment of peak 984 not found in chemical shift list. *** WARNING: Assignment of peak 985 not found in chemical shift list. *** WARNING: Assignment of peak 989 not found in chemical shift list. *** WARNING: Assignment of peak 990 not found in chemical shift list. *** WARNING: Assignment of peak 991 not found in chemical shift list. *** WARNING: Assignment of peak 992 not found in chemical shift list. *** WARNING: Assignment of peak 993 not found in chemical shift list. *** WARNING: Assignment of peak 1503 not found in chemical shift list. *** WARNING: Assignment of peak 1504 not found in chemical shift list. *** WARNING: Assignment of peak 1505 not found in chemical shift list. *** WARNING: Assignment of peak 1516 not found in chemical shift list. *** WARNING: Assignment of peak 1517 not found in chemical shift list. Peak list "n15no.peaks" read, 1036 peaks, 0 assignments. - candid:loadlists: read prot bc019267.prot unknown=warn append Chemical shift list "bc019267.prot" read, 463 chemical shifts. - candid:loadlists: read peaks c13no.peaks append *** WARNING: Assignment of peak 11 not found in chemical shift list. *** WARNING: Assignment of peak 33 not found in chemical shift list. *** WARNING: Assignment of peak 34 not found in chemical shift list. *** WARNING: Assignment of peak 35 not found in chemical shift list. *** WARNING: Assignment of peak 37 not found in chemical shift list. *** WARNING: Assignment of peak 38 not found in chemical shift list. *** WARNING: Assignment of peak 42 not found in chemical shift list. *** WARNING: Assignment of peak 43 not found in chemical shift list. *** WARNING: Assignment of peak 44 not found in chemical shift list. *** WARNING: Assignment of peak 50 not found in chemical shift list. *** WARNING: Assignment of peak 51 not found in chemical shift list. *** WARNING: Assignment of peak 52 not found in chemical shift list. *** WARNING: Assignment of peak 58 not found in chemical shift list. *** WARNING: Assignment of peak 59 not found in chemical shift list. *** WARNING: Assignment of peak 60 not found in chemical shift list. *** WARNING: Assignment of peak 61 not found in chemical shift list. *** WARNING: Assignment of peak 70 not found in chemical shift list. *** WARNING: Assignment of peak 71 not found in chemical shift list. *** WARNING: Assignment of peak 73 not found in chemical shift list. *** WARNING: Assignment of peak 78 not found in chemical shift list. *** WARNING: Assignment of peak 79 not found in chemical shift list. *** WARNING: Assignment of peak 81 not found in chemical shift list. *** WARNING: Assignment of peak 83 not found in chemical shift list. *** WARNING: Assignment of peak 84 not found in chemical shift list. *** WARNING: Assignment of peak 92 not found in chemical shift list. *** WARNING: Assignment of peak 100 not found in chemical shift list. *** WARNING: Assignment of peak 101 not found in chemical shift list. *** WARNING: Assignment of peak 106 not found in chemical shift list. *** WARNING: Assignment of peak 107 not found in chemical shift list. *** WARNING: Assignment of peak 109 not found in chemical shift list. *** WARNING: Assignment of peak 112 not found in chemical shift list. *** WARNING: Assignment of peak 113 not found in chemical shift list. *** WARNING: Assignment of peak 114 not found in chemical shift list. *** WARNING: Assignment of peak 115 not found in chemical shift list. *** WARNING: Assignment of peak 117 not found in chemical shift list. *** WARNING: Assignment of peak 118 not found in chemical shift list. *** WARNING: Assignment of peak 120 not found in chemical shift list. *** WARNING: Assignment of peak 123 not found in chemical shift list. *** WARNING: Assignment of peak 124 not found in chemical shift list. *** WARNING: Assignment of peak 125 not found in chemical shift list. *** WARNING: Assignment of peak 126 not found in chemical shift list. *** WARNING: Assignment of peak 127 not found in chemical shift list. *** WARNING: Assignment of peak 132 not found in chemical shift list. *** WARNING: Assignment of peak 133 not found in chemical shift list. *** WARNING: Assignment of peak 134 not found in chemical shift list. *** WARNING: Assignment of peak 153 not found in chemical shift list. *** WARNING: Assignment of peak 155 not found in chemical shift list. *** WARNING: Assignment of peak 164 not found in chemical shift list. *** WARNING: Assignment of peak 166 not found in chemical shift list. *** WARNING: Assignment of peak 172 not found in chemical shift list. *** WARNING: Assignment of peak 175 not found in chemical shift list. *** WARNING: Assignment of peak 176 not found in chemical shift list. *** WARNING: Assignment of peak 177 not found in chemical shift list. *** WARNING: Assignment of peak 178 not found in chemical shift list. *** WARNING: Assignment of peak 198 not found in chemical shift list. *** WARNING: Assignment of peak 199 not found in chemical shift list. *** WARNING: Assignment of peak 200 not found in chemical shift list. *** WARNING: Assignment of peak 209 not found in chemical shift list. *** WARNING: Assignment of peak 211 not found in chemical shift list. *** WARNING: Assignment of peak 212 not found in chemical shift list. *** WARNING: Assignment of peak 213 not found in chemical shift list. *** WARNING: Assignment of peak 214 not found in chemical shift list. *** WARNING: Assignment of peak 215 not found in chemical shift list. *** WARNING: Assignment of peak 230 not found in chemical shift list. *** WARNING: Assignment of peak 231 not found in chemical shift list. *** WARNING: Assignment of peak 232 not found in chemical shift list. *** WARNING: Assignment of peak 233 not found in chemical shift list. *** WARNING: Assignment of peak 234 not found in chemical shift list. *** WARNING: Assignment of peak 236 not found in chemical shift list. *** WARNING: Assignment of peak 237 not found in chemical shift list. *** WARNING: Assignment of peak 238 not found in chemical shift list. *** WARNING: Assignment of peak 249 not found in chemical shift list. *** WARNING: Assignment of peak 251 not found in chemical shift list. *** WARNING: Assignment of peak 252 not found in chemical shift list. *** WARNING: Assignment of peak 260 not found in chemical shift list. *** WARNING: Assignment of peak 262 not found in chemical shift list. *** WARNING: Assignment of peak 263 not found in chemical shift list. *** WARNING: Assignment of peak 264 not found in chemical shift list. *** WARNING: Assignment of peak 265 not found in chemical shift list. *** WARNING: Assignment of peak 267 not found in chemical shift list. *** WARNING: Assignment of peak 274 not found in chemical shift list. *** WARNING: Assignment of peak 275 not found in chemical shift list. *** WARNING: Assignment of peak 276 not found in chemical shift list. *** WARNING: Assignment of peak 277 not found in chemical shift list. *** WARNING: Assignment of peak 278 not found in chemical shift list. *** WARNING: Assignment of peak 279 not found in chemical shift list. *** WARNING: Assignment of peak 280 not found in chemical shift list. *** WARNING: Assignment of peak 285 not found in chemical shift list. *** WARNING: Assignment of peak 286 not found in chemical shift list. *** WARNING: Assignment of peak 287 not found in chemical shift list. *** WARNING: Assignment of peak 288 not found in chemical shift list. *** WARNING: Assignment of peak 298 not found in chemical shift list. *** WARNING: Assignment of peak 299 not found in chemical shift list. *** WARNING: Assignment of peak 301 not found in chemical shift list. *** WARNING: Assignment of peak 302 not found in chemical shift list. *** WARNING: Assignment of peak 303 not found in chemical shift list. *** WARNING: Assignment of peak 304 not found in chemical shift list. *** WARNING: Assignment of peak 305 not found in chemical shift list. *** WARNING: Assignment of peak 306 not found in chemical shift list. *** WARNING: Assignment of peak 307 not found in chemical shift list. *** WARNING: Assignment of peak 308 not found in chemical shift list. *** WARNING: Assignment of peak 310 not found in chemical shift list. *** WARNING: Assignment of peak 320 not found in chemical shift list. *** WARNING: Assignment of peak 321 not found in chemical shift list. *** WARNING: Assignment of peak 322 not found in chemical shift list. *** WARNING: Assignment of peak 324 not found in chemical shift list. *** WARNING: Assignment of peak 334 not found in chemical shift list. *** WARNING: Assignment of peak 345 not found in chemical shift list. *** WARNING: Assignment of peak 349 not found in chemical shift list. *** WARNING: Assignment of peak 353 not found in chemical shift list. *** WARNING: Assignment of peak 355 not found in chemical shift list. *** WARNING: Assignment of peak 357 not found in chemical shift list. *** WARNING: Assignment of peak 358 not found in chemical shift list. *** WARNING: Assignment of peak 359 not found in chemical shift list. *** WARNING: Assignment of peak 360 not found in chemical shift list. *** WARNING: Assignment of peak 361 not found in chemical shift list. *** WARNING: Assignment of peak 364 not found in chemical shift list. *** WARNING: Assignment of peak 365 not found in chemical shift list. *** WARNING: Assignment of peak 366 not found in chemical shift list. *** WARNING: Assignment of peak 368 not found in chemical shift list. *** WARNING: Assignment of peak 372 not found in chemical shift list. *** WARNING: Assignment of peak 373 not found in chemical shift list. *** WARNING: Assignment of peak 380 not found in chemical shift list. *** WARNING: Assignment of peak 384 not found in chemical shift list. *** WARNING: Assignment of peak 385 not found in chemical shift list. *** WARNING: Assignment of peak 389 not found in chemical shift list. *** WARNING: Assignment of peak 390 not found in chemical shift list. *** WARNING: Assignment of peak 391 not found in chemical shift list. *** WARNING: Assignment of peak 392 not found in chemical shift list. *** WARNING: Assignment of peak 393 not found in chemical shift list. *** WARNING: Assignment of peak 398 not found in chemical shift list. *** WARNING: Assignment of peak 399 not found in chemical shift list. *** WARNING: Assignment of peak 400 not found in chemical shift list. *** WARNING: Assignment of peak 401 not found in chemical shift list. *** WARNING: Assignment of peak 404 not found in chemical shift list. *** WARNING: Assignment of peak 407 not found in chemical shift list. *** WARNING: Assignment of peak 408 not found in chemical shift list. *** WARNING: Assignment of peak 409 not found in chemical shift list. *** WARNING: Assignment of peak 410 not found in chemical shift list. *** WARNING: Assignment of peak 411 not found in chemical shift list. *** WARNING: Assignment of peak 413 not found in chemical shift list. *** WARNING: Assignment of peak 414 not found in chemical shift list. *** WARNING: Assignment of peak 415 not found in chemical shift list. *** WARNING: Assignment of peak 416 not found in chemical shift list. *** WARNING: Assignment of peak 417 not found in chemical shift list. *** WARNING: Assignment of peak 431 not found in chemical shift list. *** WARNING: Assignment of peak 435 not found in chemical shift list. *** WARNING: Assignment of peak 439 not found in chemical shift list. *** WARNING: Assignment of peak 440 not found in chemical shift list. *** WARNING: Assignment of peak 441 not found in chemical shift list. *** WARNING: Assignment of peak 444 not found in chemical shift list. *** WARNING: Assignment of peak 449 not found in chemical shift list. *** WARNING: Assignment of peak 453 not found in chemical shift list. *** WARNING: Assignment of peak 454 not found in chemical shift list. *** WARNING: Assignment of peak 455 not found in chemical shift list. *** WARNING: Assignment of peak 456 not found in chemical shift list. *** WARNING: Assignment of peak 457 not found in chemical shift list. *** WARNING: Assignment of peak 461 not found in chemical shift list. *** WARNING: Assignment of peak 463 not found in chemical shift list. *** WARNING: Assignment of peak 467 not found in chemical shift list. *** WARNING: Assignment of peak 475 not found in chemical shift list. *** WARNING: Assignment of peak 476 not found in chemical shift list. *** WARNING: Assignment of peak 477 not found in chemical shift list. *** WARNING: Assignment of peak 490 not found in chemical shift list. *** WARNING: Assignment of peak 493 not found in chemical shift list. *** WARNING: Assignment of peak 501 not found in chemical shift list. *** WARNING: Assignment of peak 510 not found in chemical shift list. *** WARNING: Assignment of peak 511 not found in chemical shift list. *** WARNING: Assignment of peak 512 not found in chemical shift list. *** WARNING: Assignment of peak 513 not found in chemical shift list. *** WARNING: Assignment of peak 514 not found in chemical shift list. *** WARNING: Assignment of peak 517 not found in chemical shift list. *** WARNING: Assignment of peak 519 not found in chemical shift list. *** WARNING: Assignment of peak 527 not found in chemical shift list. *** WARNING: Assignment of peak 541 not found in chemical shift list. *** WARNING: Assignment of peak 552 not found in chemical shift list. *** WARNING: Assignment of peak 553 not found in chemical shift list. *** WARNING: Assignment of peak 554 not found in chemical shift list. *** WARNING: Assignment of peak 560 not found in chemical shift list. *** WARNING: Assignment of peak 561 not found in chemical shift list. *** WARNING: Assignment of peak 562 not found in chemical shift list. *** WARNING: Assignment of peak 563 not found in chemical shift list. *** WARNING: Assignment of peak 564 not found in chemical shift list. *** WARNING: Assignment of peak 565 not found in chemical shift list. *** WARNING: Assignment of peak 567 not found in chemical shift list. *** WARNING: Assignment of peak 568 not found in chemical shift list. *** WARNING: Assignment of peak 569 not found in chemical shift list. *** WARNING: Assignment of peak 570 not found in chemical shift list. *** WARNING: Assignment of peak 571 not found in chemical shift list. *** WARNING: Assignment of peak 572 not found in chemical shift list. *** WARNING: Assignment of peak 573 not found in chemical shift list. *** WARNING: Assignment of peak 574 not found in chemical shift list. *** WARNING: Assignment of peak 576 not found in chemical shift list. *** WARNING: Assignment of peak 578 not found in chemical shift list. *** WARNING: Assignment of peak 579 not found in chemical shift list. *** WARNING: Assignment of peak 580 not found in chemical shift list. *** WARNING: Assignment of peak 581 not found in chemical shift list. *** WARNING: Assignment of peak 588 not found in chemical shift list. *** WARNING: Assignment of peak 590 not found in chemical shift list. *** WARNING: Assignment of peak 591 not found in chemical shift list. *** WARNING: Assignment of peak 592 not found in chemical shift list. *** WARNING: Assignment of peak 593 not found in chemical shift list. *** WARNING: Assignment of peak 595 not found in chemical shift list. *** WARNING: Assignment of peak 597 not found in chemical shift list. *** WARNING: Assignment of peak 600 not found in chemical shift list. *** WARNING: Assignment of peak 603 not found in chemical shift list. *** WARNING: Assignment of peak 605 not found in chemical shift list. *** WARNING: Assignment of peak 606 not found in chemical shift list. *** WARNING: Assignment of peak 607 not found in chemical shift list. *** WARNING: Assignment of peak 609 not found in chemical shift list. *** WARNING: Assignment of peak 611 not found in chemical shift list. *** WARNING: Assignment of peak 613 not found in chemical shift list. *** WARNING: Assignment of peak 614 not found in chemical shift list. *** WARNING: Assignment of peak 615 not found in chemical shift list. *** WARNING: Assignment of peak 618 not found in chemical shift list. *** WARNING: Assignment of peak 619 not found in chemical shift list. *** WARNING: Assignment of peak 620 not found in chemical shift list. *** WARNING: Assignment of peak 621 not found in chemical shift list. *** WARNING: Assignment of peak 622 not found in chemical shift list. *** WARNING: Assignment of peak 623 not found in chemical shift list. *** WARNING: Assignment of peak 624 not found in chemical shift list. *** WARNING: Assignment of peak 627 not found in chemical shift list. *** WARNING: Assignment of peak 628 not found in chemical shift list. *** WARNING: Assignment of peak 629 not found in chemical shift list. *** WARNING: Assignment of peak 630 not found in chemical shift list. *** WARNING: Assignment of peak 631 not found in chemical shift list. *** WARNING: Assignment of peak 632 not found in chemical shift list. *** WARNING: Assignment of peak 633 not found in chemical shift list. *** WARNING: Assignment of peak 635 not found in chemical shift list. *** WARNING: Assignment of peak 637 not found in chemical shift list. *** WARNING: Assignment of peak 638 not found in chemical shift list. *** WARNING: Assignment of peak 641 not found in chemical shift list. *** WARNING: Assignment of peak 643 not found in chemical shift list. *** WARNING: Assignment of peak 644 not found in chemical shift list. *** WARNING: Assignment of peak 647 not found in chemical shift list. *** WARNING: Assignment of peak 648 not found in chemical shift list. *** WARNING: Assignment of peak 649 not found in chemical shift list. *** WARNING: Assignment of peak 650 not found in chemical shift list. *** WARNING: Assignment of peak 652 not found in chemical shift list. *** WARNING: Assignment of peak 653 not found in chemical shift list. *** WARNING: Assignment of peak 656 not found in chemical shift list. *** WARNING: Assignment of peak 661 not found in chemical shift list. *** WARNING: Assignment of peak 662 not found in chemical shift list. *** WARNING: Assignment of peak 663 not found in chemical shift list. *** WARNING: Assignment of peak 664 not found in chemical shift list. *** WARNING: Assignment of peak 667 not found in chemical shift list. *** WARNING: Assignment of peak 668 not found in chemical shift list. *** WARNING: Assignment of peak 669 not found in chemical shift list. *** WARNING: Assignment of peak 671 not found in chemical shift list. *** WARNING: Assignment of peak 672 not found in chemical shift list. *** WARNING: Assignment of peak 673 not found in chemical shift list. *** WARNING: Assignment of peak 678 not found in chemical shift list. *** WARNING: Assignment of peak 681 not found in chemical shift list. *** WARNING: Assignment of peak 682 not found in chemical shift list. *** WARNING: Assignment of peak 683 not found in chemical shift list. *** WARNING: Assignment of peak 684 not found in chemical shift list. *** WARNING: Assignment of peak 685 not found in chemical shift list. *** WARNING: Assignment of peak 687 not found in chemical shift list. *** WARNING: Assignment of peak 697 not found in chemical shift list. *** WARNING: Assignment of peak 698 not found in chemical shift list. *** WARNING: Assignment of peak 699 not found in chemical shift list. *** WARNING: Assignment of peak 700 not found in chemical shift list. *** WARNING: Assignment of peak 701 not found in chemical shift list. *** WARNING: Assignment of peak 702 not found in chemical shift list. *** WARNING: Assignment of peak 703 not found in chemical shift list. *** WARNING: Assignment of peak 704 not found in chemical shift list. *** WARNING: Assignment of peak 705 not found in chemical shift list. *** WARNING: Assignment of peak 706 not found in chemical shift list. *** WARNING: Assignment of peak 707 not found in chemical shift list. *** WARNING: Assignment of peak 708 not found in chemical shift list. *** WARNING: Assignment of peak 710 not found in chemical shift list. *** WARNING: Assignment of peak 715 not found in chemical shift list. *** WARNING: Assignment of peak 721 not found in chemical shift list. *** WARNING: Assignment of peak 722 not found in chemical shift list. *** WARNING: Assignment of peak 727 not found in chemical shift list. *** WARNING: Assignment of peak 734 not found in chemical shift list. *** WARNING: Assignment of peak 739 not found in chemical shift list. *** WARNING: Assignment of peak 740 not found in chemical shift list. *** WARNING: Assignment of peak 741 not found in chemical shift list. *** WARNING: Assignment of peak 748 not found in chemical shift list. *** WARNING: Assignment of peak 757 not found in chemical shift list. *** WARNING: Assignment of peak 758 not found in chemical shift list. *** WARNING: Assignment of peak 759 not found in chemical shift list. *** WARNING: Assignment of peak 760 not found in chemical shift list. *** WARNING: Assignment of peak 761 not found in chemical shift list. *** WARNING: Assignment of peak 762 not found in chemical shift list. *** WARNING: Assignment of peak 763 not found in chemical shift list. *** WARNING: Assignment of peak 764 not found in chemical shift list. *** WARNING: Assignment of peak 765 not found in chemical shift list. *** WARNING: Assignment of peak 767 not found in chemical shift list. *** WARNING: Assignment of peak 775 not found in chemical shift list. *** WARNING: Assignment of peak 776 not found in chemical shift list. *** WARNING: Assignment of peak 777 not found in chemical shift list. *** WARNING: Assignment of peak 778 not found in chemical shift list. *** WARNING: Assignment of peak 782 not found in chemical shift list. *** WARNING: Assignment of peak 783 not found in chemical shift list. *** WARNING: Assignment of peak 784 not found in chemical shift list. *** WARNING: Assignment of peak 785 not found in chemical shift list. *** WARNING: Assignment of peak 791 not found in chemical shift list. *** WARNING: Assignment of peak 792 not found in chemical shift list. *** WARNING: Assignment of peak 793 not found in chemical shift list. *** WARNING: Assignment of peak 794 not found in chemical shift list. *** WARNING: Assignment of peak 797 not found in chemical shift list. *** WARNING: Assignment of peak 798 not found in chemical shift list. *** WARNING: Assignment of peak 799 not found in chemical shift list. *** WARNING: Assignment of peak 800 not found in chemical shift list. *** WARNING: Assignment of peak 801 not found in chemical shift list. *** WARNING: Assignment of peak 802 not found in chemical shift list. *** WARNING: Assignment of peak 803 not found in chemical shift list. *** WARNING: Assignment of peak 804 not found in chemical shift list. *** WARNING: Assignment of peak 805 not found in chemical shift list. *** WARNING: Assignment of peak 822 not found in chemical shift list. *** WARNING: Assignment of peak 858 not found in chemical shift list. *** WARNING: Assignment of peak 860 not found in chemical shift list. *** WARNING: Assignment of peak 861 not found in chemical shift list. *** WARNING: Assignment of peak 862 not found in chemical shift list. *** WARNING: Assignment of peak 864 not found in chemical shift list. *** WARNING: Assignment of peak 865 not found in chemical shift list. *** WARNING: Assignment of peak 867 not found in chemical shift list. *** WARNING: Assignment of peak 870 not found in chemical shift list. *** WARNING: Assignment of peak 871 not found in chemical shift list. *** WARNING: Assignment of peak 879 not found in chemical shift list. *** WARNING: Assignment of peak 880 not found in chemical shift list. *** WARNING: Assignment of peak 882 not found in chemical shift list. *** WARNING: Assignment of peak 883 not found in chemical shift list. *** WARNING: Assignment of peak 885 not found in chemical shift list. *** WARNING: Assignment of peak 906 not found in chemical shift list. *** WARNING: Assignment of peak 907 not found in chemical shift list. *** WARNING: Assignment of peak 908 not found in chemical shift list. *** WARNING: Assignment of peak 909 not found in chemical shift list. *** WARNING: Assignment of peak 910 not found in chemical shift list. *** WARNING: Assignment of peak 922 not found in chemical shift list. *** WARNING: Assignment of peak 926 not found in chemical shift list. *** WARNING: Assignment of peak 929 not found in chemical shift list. *** WARNING: Assignment of peak 930 not found in chemical shift list. *** WARNING: Assignment of peak 943 not found in chemical shift list. *** WARNING: Assignment of peak 950 not found in chemical shift list. *** WARNING: Assignment of peak 954 not found in chemical shift list. *** WARNING: Assignment of peak 968 not found in chemical shift list. *** WARNING: Assignment of peak 972 not found in chemical shift list. *** WARNING: Assignment of peak 973 not found in chemical shift list. *** WARNING: Assignment of peak 980 not found in chemical shift list. *** WARNING: Assignment of peak 981 not found in chemical shift list. *** WARNING: Assignment of peak 982 not found in chemical shift list. *** WARNING: Assignment of peak 983 not found in chemical shift list. *** WARNING: Assignment of peak 984 not found in chemical shift list. *** WARNING: Assignment of peak 1005 not found in chemical shift list. *** WARNING: Assignment of peak 1007 not found in chemical shift list. *** WARNING: Assignment of peak 1008 not found in chemical shift list. *** WARNING: Assignment of peak 1010 not found in chemical shift list. *** WARNING: Assignment of peak 1011 not found in chemical shift list. *** WARNING: Assignment of peak 1014 not found in chemical shift list. *** WARNING: Assignment of peak 1015 not found in chemical shift list. *** WARNING: Assignment of peak 1022 not found in chemical shift list. *** WARNING: Assignment of peak 1023 not found in chemical shift list. *** WARNING: Assignment of peak 1089 not found in chemical shift list. *** WARNING: Assignment of peak 1090 not found in chemical shift list. *** WARNING: Assignment of peak 1135 not found in chemical shift list. *** WARNING: Assignment of peak 1136 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 1137. *** WARNING: Assignment of peak 1138 not found in chemical shift list. *** WARNING: Assignment of peak 1176 not found in chemical shift list. *** WARNING: Assignment of peak 1177 not found in chemical shift list. *** WARNING: Assignment of peak 1178 not found in chemical shift list. *** WARNING: Assignment of peak 1179 not found in chemical shift list. *** WARNING: Assignment of peak 1180 not found in chemical shift list. *** WARNING: Assignment of peak 1181 not found in chemical shift list. *** WARNING: Assignment of peak 1182 not found in chemical shift list. *** WARNING: Assignment of peak 1183 not found in chemical shift list. *** WARNING: Assignment of peak 1184 not found in chemical shift list. *** WARNING: Assignment of peak 1185 not found in chemical shift list. *** WARNING: Assignment of peak 1186 not found in chemical shift list. *** WARNING: Assignment of peak 1187 not found in chemical shift list. *** WARNING: Assignment of peak 1188 not found in chemical shift list. *** WARNING: Assignment of peak 1243 not found in chemical shift list. *** WARNING: Assignment of peak 1244 not found in chemical shift list. *** WARNING: Assignment of peak 1245 not found in chemical shift list. *** WARNING: Assignment of peak 1246 not found in chemical shift list. *** WARNING: Assignment of peak 1247 not found in chemical shift list. *** WARNING: Assignment of peak 1248 not found in chemical shift list. *** WARNING: Assignment of peak 1249 not found in chemical shift list. *** WARNING: Assignment of peak 1250 not found in chemical shift list. *** WARNING: Assignment of peak 1251 not found in chemical shift list. *** WARNING: Assignment of peak 1283 not found in chemical shift list. *** WARNING: Assignment of peak 1284 not found in chemical shift list. *** WARNING: Assignment of peak 1285 not found in chemical shift list. *** WARNING: Assignment of peak 1477 not found in chemical shift list. *** WARNING: Assignment of peak 1499 not found in chemical shift list. *** WARNING: Assignment of peak 1500 not found in chemical shift list. *** WARNING: Assignment of peak 1501 not found in chemical shift list. *** WARNING: Assignment of peak 1502 not found in chemical shift list. *** WARNING: Assignment of peak 1503 not found in chemical shift list. *** WARNING: Assignment of peak 1531 not found in chemical shift list. *** WARNING: Assignment of peak 1534 not found in chemical shift list. *** WARNING: Assignment of peak 1535 not found in chemical shift list. *** WARNING: Assignment of peak 1536 not found in chemical shift list. *** WARNING: Assignment of peak 1537 not found in chemical shift list. *** WARNING: Assignment of peak 1538 not found in chemical shift list. *** WARNING: Assignment of peak 1595 not found in chemical shift list. *** WARNING: Assignment of peak 1596 not found in chemical shift list. *** WARNING: Assignment of peak 1631 not found in chemical shift list. *** WARNING: Assignment of peak 1632 not found in chemical shift list. *** WARNING: Assignment of peak 1633 not found in chemical shift list. *** WARNING: Assignment of peak 1634 not found in chemical shift list. *** WARNING: Assignment of peak 1635 not found in chemical shift list. *** WARNING: Assignment of peak 1636 not found in chemical shift list. *** WARNING: Assignment of peak 1667 not found in chemical shift list. *** WARNING: Assignment of peak 1668 not found in chemical shift list. *** WARNING: Assignment of peak 1669 not found in chemical shift list. *** WARNING: Assignment of peak 1670 not found in chemical shift list. *** WARNING: Assignment of peak 1687 not found in chemical shift list. *** WARNING: Assignment of peak 1688 not found in chemical shift list. *** WARNING: Assignment of peak 1689 not found in chemical shift list. *** WARNING: Assignment of peak 1690 not found in chemical shift list. *** WARNING: Assignment of peak 1691 not found in chemical shift list. *** WARNING: Assignment of peak 1692 not found in chemical shift list. *** WARNING: Assignment of peak 1693 not found in chemical shift list. *** WARNING: Assignment of peak 1694 not found in chemical shift list. *** WARNING: Assignment of peak 1727 not found in chemical shift list. *** WARNING: Assignment of peak 1728 not found in chemical shift list. *** WARNING: Assignment of peak 1765 not found in chemical shift list. *** WARNING: Assignment of peak 1817 not found in chemical shift list. *** WARNING: Assignment of peak 1818 not found in chemical shift list. Peak list "c13no.peaks" read, 1508 peaks, 447 assignments. - candid:loadlists: peaks set volume=abs(volume) Volume of 2544 peaks set. - candid:loadlists: peaks select none 0 of 2544 peaks, 0 of 2544 assignments selected. - candid:loadlists: peak unassign "! / **" Assignment of 2544 peaks deleted. - candid:loadlists: peaks select "! *, *" 2544 of 2544 peaks, 2544 of 2544 assignments selected. - candid: assign gamma=0.5 ambiguity=20 support=0.02..20.0 transposed=10.0 observ able=10.0 structure=0.75 smooth=1.0 volume=0.005 rsupport=0.5 tsupport=0.75 quality=0.2 Peaks: selected : 1036 with diagonal assignment : 56 without assignment possibility : 477 with one assignment possibility : 78 with multiple assignment possibilities : 425 with given assignment possibilities : 0 with unique volume contribution : 297 with multiple volume contributions : 206 eliminated by violation filter : 0 Peaks: selected : 1036 without assignment : 522 with assignment : 514 with unique assignment : 330 with multiple assignment : 184 with reference assignment : 0 with identical reference assignment : 0 with compatible reference assignment : 0 with incompatible reference assignment : 0 with additional reference assignment : 0 with additional assignment : 514 Atoms with eliminated volume contribution > 2.5: HN GLY 47 3.0 HN ALA 55 3.0 HN HIS 75 3.0 HN GLU- 85 4.0 Peaks: selected : 1508 with diagonal assignment : 146 without assignment possibility : 785 with one assignment possibility : 61 with multiple assignment possibilities : 516 with given assignment possibilities : 0 with unique volume contribution : 347 with multiple volume contributions : 230 eliminated by violation filter : 0 Peaks: selected : 1508 without assignment : 836 with assignment : 672 with unique assignment : 446 with multiple assignment : 226 with reference assignment : 447 with identical reference assignment : 248 with compatible reference assignment : 77 with incompatible reference assignment : 31 with additional reference assignment : 91 with additional assignment : 316 Atoms with eliminated volume contribution > 2.5: HB3 PRO 46 4.0 HG3 PRO 46 3.3 QB ALA 55 3.0 HB2 PHE 60 4.7 QG2 THR 64 6.0 HB3 ASN 65 5.0 HB VAL 84 3.0 - candid: peaks select " ** list=1" 1036 of 2544 peaks, 1285 of 3146 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 2.61E+07 set for 873 atoms. - candid: peaks select " ** list=2" 1508 of 2544 peaks, 1861 of 3146 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 1.63E+07 set for 873 atoms. - candid: peaks unassign ** Assignment of 3146 peaks deleted. - candid: peaks select ** 2544 of 2544 peaks, 2544 of 2544 assignments selected. - candid: peaks select " ** list=1" 1036 of 2544 peaks, 1239 of 3057 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 1.78E+07 set for 873 atoms. - candid: peaks calibrate " ** list=1" 425 upper limits added, 0/9 at lower/upper bound, average 4.39 A. - candid: write upl n15no-cycle3.upl Distance constraint file "n15no-cycle3.upl" written, 425 upper limits, 625 assignments. - candid: caltab Distance constraints: -2.99 A: 7 1.6% 3.00-3.99 A: 108 25.4% 4.00-4.99 A: 244 57.4% 5.00-5.99 A: 66 15.5% 6.00- A: 0 0.0% All: 425 100.0% - candid: peaks select " ** list=2" 1508 of 2544 peaks, 1818 of 3057 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 1.06E+07 set for 873 atoms. - candid: peaks calibrate " ** list=2" 495 upper limits added, 2/26 at lower/upper bound, average 4.22 A. - candid: write upl c13no-cycle3.upl Distance constraint file "c13no-cycle3.upl" written, 495 upper limits, 744 assignments. - candid: caltab Distance constraints: -2.99 A: 29 5.9% 3.00-3.99 A: 160 32.3% 4.00-4.99 A: 224 45.3% 5.00-5.99 A: 82 16.6% 6.00- A: 0 0.0% All: 495 100.0% - candid: distance delete 744 distance constraints deleted. - candid: read upl n15no-cycle3.upl append Distance constraint file "n15no-cycle3.upl" read, 425 upper limits, 625 assignments. - candid: read upl c13no-cycle3.upl append Distance constraint file "c13no-cycle3.upl" read, 495 upper limits, 744 assignments. - candid: distance unique 153 duplicate distance constraints deleted. - candid: distance multiple 277 distance constraints deleted. - candid: write upl cycle3.upl Distance constraint file "cycle3.upl" written, 490 upper limits, 820 assignments. - candid: caltab Distance constraints: -2.99 A: 15 3.1% 3.00-3.99 A: 110 22.4% 4.00-4.99 A: 256 52.2% 5.00-5.99 A: 109 22.2% 6.00- A: 0 0.0% All: 490 100.0% - CANDID:ANNEAL: ./init - init: read lib /s/src/cyana-1.0.6/lib/cyana.lib Library file "/s/src/cyana-1.0.6/lib/cyana.lib" read, 50 residue types. - init: read seq bc019267.seq Sequence file "bc019267.seq" read, 46 residues. - CANDID:ANNEAL: read upl cycle3.upl Distance constraint file "cycle3.upl" read, 490 upper limits, 820 assignments. - CANDID:ANNEAL: read aco bc019267.aco Angle constraint file "bc019267.aco" read, 55 constraints for 55 angles. - CANDID:ANNEAL: calc_all structures=n steps=10000 100 structures selected. 100 random structures created (seed 24827). Structure annealed in 9 s, f = 33.8666. Structure annealed in 9 s, f = 58.1584. Structure annealed in 9 s, f = 37.6518. Structure annealed in 9 s, f = 56.2076. Structure annealed in 9 s, f = 50.0416. Structure annealed in 9 s, f = 47.9739. Structure annealed in 9 s, f = 38.4339. Structure annealed in 9 s, f = 46.6056. Structure annealed in 9 s, f = 50.1984. Structure annealed in 9 s, f = 44.4952. Structure annealed in 9 s, f = 49.7871. Structure annealed in 9 s, f = 33.3759. Structure annealed in 9 s, f = 50.6543. Structure annealed in 9 s, f = 40.2128. Structure annealed in 9 s, f = 34.7699. Structure annealed in 9 s, f = 39.9161. Structure annealed in 9 s, f = 48.3831. Structure annealed in 9 s, f = 51.0243. Structure annealed in 9 s, f = 39.3667. Structure annealed in 9 s, f = 39.9464. Structure annealed in 9 s, f = 51.1429. Structure annealed in 9 s, f = 54.0719. Structure annealed in 9 s, f = 57.5501. Structure annealed in 9 s, f = 50.3914. Structure annealed in 9 s, f = 47.1092. Structure annealed in 9 s, f = 34.0371. Structure annealed in 9 s, f = 42.7713. Structure annealed in 9 s, f = 39.6475. Structure annealed in 9 s, f = 40.9520. Structure annealed in 9 s, f = 49.4250. Structure annealed in 9 s, f = 39.0657. Structure annealed in 9 s, f = 56.4133. Structure annealed in 9 s, f = 38.9444. Structure annealed in 9 s, f = 39.9165. Structure annealed in 9 s, f = 39.0507. Structure annealed in 9 s, f = 49.2853. Structure annealed in 9 s, f = 46.6343. Structure annealed in 9 s, f = 42.9345. Structure annealed in 9 s, f = 53.6023. Structure annealed in 9 s, f = 44.9520. Structure annealed in 9 s, f = 41.6123. Structure annealed in 9 s, f = 47.7949. Structure annealed in 9 s, f = 43.8755. Structure annealed in 9 s, f = 38.6966. Structure annealed in 9 s, f = 48.6675. Structure annealed in 9 s, f = 42.1570. Structure annealed in 9 s, f = 40.0990. Structure annealed in 9 s, f = 43.3962. Structure annealed in 9 s, f = 43.2668. Structure annealed in 9 s, f = 30.9130. Structure annealed in 9 s, f = 51.8457. Structure annealed in 9 s, f = 44.3385. Structure annealed in 9 s, f = 47.9591. Structure annealed in 9 s, f = 40.4101. Structure annealed in 9 s, f = 36.8027. Structure annealed in 9 s, f = 66.7676. Structure annealed in 9 s, f = 42.8215. Structure annealed in 9 s, f = 45.0249. Structure annealed in 9 s, f = 48.3622. Structure annealed in 9 s, f = 37.5511. Structure annealed in 9 s, f = 47.7609. Structure annealed in 9 s, f = 52.1873. Structure annealed in 9 s, f = 42.4419. Structure annealed in 9 s, f = 39.1029. Structure annealed in 9 s, f = 40.4181. Structure annealed in 9 s, f = 47.2916. Structure annealed in 9 s, f = 36.8223. Structure annealed in 9 s, f = 41.6643. Structure annealed in 9 s, f = 34.9852. Structure annealed in 9 s, f = 36.1321. Structure annealed in 9 s, f = 38.2937. Structure annealed in 9 s, f = 39.0587. Structure annealed in 9 s, f = 44.4340. Structure annealed in 9 s, f = 44.7849. Structure annealed in 9 s, f = 60.9704. Structure annealed in 9 s, f = 40.6915. Structure annealed in 9 s, f = 30.4857. Structure annealed in 9 s, f = 59.7150. Structure annealed in 9 s, f = 47.6968. Structure annealed in 9 s, f = 55.5084. Structure annealed in 9 s, f = 40.0462. Structure annealed in 9 s, f = 56.2525. Structure annealed in 9 s, f = 35.3611. Structure annealed in 9 s, f = 44.3867. Structure annealed in 9 s, f = 38.1205. Structure annealed in 9 s, f = 38.7590. Structure annealed in 9 s, f = 50.7641. Structure annealed in 9 s, f = 36.2985. Structure annealed in 9 s, f = 37.6845. Structure annealed in 9 s, f = 70.8570. Structure annealed in 9 s, f = 40.3602. Structure annealed in 9 s, f = 35.7072. Structure annealed in 9 s, f = 44.6698. Structure annealed in 9 s, f = 52.3774. Structure annealed in 9 s, f = 55.6466. Structure annealed in 9 s, f = 36.2384. Structure annealed in 9 s, f = 38.4367. Structure annealed in 9 s, f = 42.3016. Structure annealed in 9 s, f = 42.7771. Structure annealed in 9 s, f = 45.5428. 100 structures finished in 117 s (1 s/structure). - CANDID:ANNEAL: overview cycle3 structures=20 cor 20 structures selected. Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 30.49 18 34.7 1.30 20 19.0 0.38 15 211.6 23.76 2 30.91 17 33.9 1.51 25 18.7 0.47 17 234.9 15.25 3 33.38 23 37.4 1.50 21 19.2 0.46 18 227.6 22.66 4 33.87 21 34.5 2.06 17 16.0 0.40 19 261.0 23.54 5 34.04 19 34.6 2.01 22 19.3 0.38 23 290.5 21.81 6 34.77 22 38.3 1.40 25 19.7 0.43 21 243.0 22.93 7 34.99 21 38.9 1.65 22 21.5 0.66 16 185.9 15.93 8 35.36 19 39.8 1.59 32 23.4 0.75 18 217.9 20.80 9 35.71 26 39.4 1.58 19 18.3 0.41 25 265.5 18.20 10 36.13 20 38.3 1.49 29 23.2 0.87 15 214.8 22.53 11 36.24 18 35.4 1.70 25 22.9 0.52 20 289.3 20.66 12 36.30 21 41.0 1.84 23 19.2 0.44 19 255.5 23.11 13 36.80 22 39.1 1.64 22 21.5 0.44 27 340.0 21.05 14 36.82 21 39.1 1.33 24 24.0 0.70 17 219.5 22.36 15 37.55 24 40.8 1.49 26 22.0 0.41 20 234.4 21.11 16 37.65 20 41.3 1.42 41 26.8 0.64 17 221.0 18.86 17 37.68 21 39.0 1.36 29 23.7 0.45 16 260.8 33.42 18 38.12 20 39.9 1.59 25 20.6 0.45 26 266.4 17.59 19 38.29 21 38.7 1.44 37 23.9 0.48 19 248.3 20.76 20 38.43 22 39.3 1.53 32 21.6 0.45 26 307.7 22.51 Ave 35.68 21 38.2 1.57 26 21.2 0.51 20 249.8 21.44 +/- 2.21 2 2.3 0.20 6 2.5 0.13 4 36.1 3.64 Min 30.49 17 33.9 1.30 17 16.0 0.38 15 185.9 15.25 Max 38.43 26 41.3 2.06 41 26.8 0.87 27 340.0 33.42 Overview file "cycle3.ovw" written. DG coordinate file "cycle3.cor" written, 20 conformers. =================== CANDID cycle 4 =================== - candid: ./init - init: read lib /s/src/cyana-1.0.6/lib/cyana.lib Library file "/s/src/cyana-1.0.6/lib/cyana.lib" read, 50 residue types. - init: read seq bc019267.seq Sequence file "bc019267.seq" read, 46 residues. - candid: read cor cycle3.cor DG coordinate file "cycle3.cor" read, 20 conformers. - candid: read upl cycle3.upl Distance constraint file "cycle3.upl" read, 490 upper limits, 820 assignments. - candid:loadlists: read prot bc019267.prot unknown=warn Chemical shift list "bc019267.prot" read, 463 chemical shifts. - candid:loadlists: read peaks n15no.peaks *** WARNING: Assignment of peak 1 not found in chemical shift list. *** WARNING: Assignment of peak 2 not found in chemical shift list. *** WARNING: Assignment of peak 3 not found in chemical shift list. *** WARNING: Assignment of peak 4 not found in chemical shift list. *** WARNING: Assignment of peak 5 not found in chemical shift list. *** WARNING: Assignment of peak 6 not found in chemical shift list. *** WARNING: Assignment of peak 7 not found in chemical shift list. *** WARNING: Assignment of peak 8 not found in chemical shift list. *** WARNING: Assignment of peak 9 not found in chemical shift list. *** WARNING: Assignment of peak 10 not found in chemical shift list. *** WARNING: Assignment of peak 11 not found in chemical shift list. *** WARNING: Assignment of peak 12 not found in chemical shift list. *** WARNING: Assignment of peak 13 not found in chemical shift list. *** WARNING: Assignment of peak 14 not found in chemical shift list. *** WARNING: Assignment of peak 15 not found in chemical shift list. *** WARNING: Assignment of peak 16 not found in chemical shift list. *** WARNING: Assignment of peak 17 not found in chemical shift list. *** WARNING: Assignment of peak 18 not found in chemical shift list. *** WARNING: Assignment of peak 19 not found in chemical shift list. *** WARNING: Assignment of peak 20 not found in chemical shift list. *** WARNING: Assignment of peak 21 not found in chemical shift list. *** WARNING: Assignment of peak 23 not found in chemical shift list. *** WARNING: Assignment of peak 24 not found in chemical shift list. *** WARNING: Assignment of peak 25 not found in chemical shift list. *** WARNING: Assignment of peak 26 not found in chemical shift list. *** WARNING: Assignment of peak 27 not found in chemical shift list. *** WARNING: Assignment of peak 28 not found in chemical shift list. *** WARNING: Assignment of peak 29 not found in chemical shift list. *** WARNING: Assignment of peak 30 not found in chemical shift list. *** WARNING: Assignment of peak 31 not found in chemical shift list. *** WARNING: Assignment of peak 39 not found in chemical shift list. *** WARNING: Assignment of peak 40 not found in chemical shift list. *** WARNING: Assignment of peak 41 not found in chemical shift list. *** WARNING: Assignment of peak 42 not found in chemical shift list. *** WARNING: Assignment of peak 43 not found in chemical shift list. *** WARNING: Assignment of peak 44 not found in chemical shift list. *** WARNING: Assignment of peak 45 not found in chemical shift list. *** WARNING: Assignment of peak 46 not found in chemical shift list. *** WARNING: Assignment of peak 47 not found in chemical shift list. *** WARNING: Assignment of peak 48 not found in chemical shift list. *** WARNING: Assignment of peak 49 not found in chemical shift list. *** WARNING: Assignment of peak 50 not found in chemical shift list. *** WARNING: Assignment of peak 51 not found in chemical shift list. *** WARNING: Assignment of peak 52 not found in chemical shift list. *** WARNING: Assignment of peak 53 not found in chemical shift list. *** WARNING: Assignment of peak 54 not found in chemical shift list. *** WARNING: Assignment of peak 55 not found in chemical shift list. *** WARNING: Assignment of peak 56 not found in chemical shift list. *** WARNING: Assignment of peak 57 not found in chemical shift list. *** WARNING: Assignment of peak 58 not found in chemical shift list. *** WARNING: Assignment of peak 59 not found in chemical shift list. *** WARNING: Assignment of peak 60 not found in chemical shift list. *** WARNING: Assignment of peak 61 not found in chemical shift list. *** WARNING: Assignment of peak 62 not found in chemical shift list. *** WARNING: Assignment of peak 63 not found in chemical shift list. *** WARNING: Assignment of peak 64 not found in chemical shift list. *** WARNING: Assignment of peak 65 not found in chemical shift list. *** WARNING: Assignment of peak 66 not found in chemical shift list. *** WARNING: Assignment of peak 67 not found in chemical shift list. *** WARNING: Assignment of peak 68 not found in chemical shift list. *** WARNING: Assignment of peak 69 not found in chemical shift list. *** WARNING: Assignment of peak 70 not found in chemical shift list. *** WARNING: Assignment of peak 71 not found in chemical shift list. *** WARNING: Assignment of peak 72 not found in chemical shift list. *** WARNING: Assignment of peak 73 not found in chemical shift list. *** WARNING: Assignment of peak 74 not found in chemical shift list. *** WARNING: Assignment of peak 75 not found in chemical shift list. *** WARNING: Assignment of peak 76 not found in chemical shift list. *** WARNING: Assignment of peak 77 not found in chemical shift list. *** WARNING: Assignment of peak 78 not found in chemical shift list. *** WARNING: Assignment of peak 79 not found in chemical shift list. *** WARNING: Assignment of peak 80 not found in chemical shift list. *** WARNING: Assignment of peak 81 not found in chemical shift list. *** WARNING: Assignment of peak 82 not found in chemical shift list. *** WARNING: Assignment of peak 83 not found in chemical shift list. *** WARNING: Assignment of peak 84 not found in chemical shift list. *** WARNING: Assignment of peak 85 not found in chemical shift list. *** WARNING: Assignment of peak 86 not found in chemical shift list. *** WARNING: Assignment of peak 87 not found in chemical shift list. *** WARNING: Assignment of peak 88 not found in chemical shift list. *** WARNING: Assignment of peak 89 not found in chemical shift list. *** WARNING: Assignment of peak 90 not found in chemical shift list. *** WARNING: Assignment of peak 91 not found in chemical shift list. *** WARNING: Assignment of peak 92 not found in chemical shift list. *** WARNING: Assignment of peak 93 not found in chemical shift list. *** WARNING: Assignment of peak 94 not found in chemical shift list. *** WARNING: Assignment of peak 95 not found in chemical shift list. *** WARNING: Assignment of peak 96 not found in chemical shift list. *** WARNING: Assignment of peak 98 not found in chemical shift list. *** WARNING: Assignment of peak 99 not found in chemical shift list. *** WARNING: Assignment of peak 100 not found in chemical shift list. *** WARNING: Assignment of peak 101 not found in chemical shift list. *** WARNING: Assignment of peak 102 not found in chemical shift list. *** WARNING: Assignment of peak 103 not found in chemical shift list. *** WARNING: Assignment of peak 106 not found in chemical shift list. *** WARNING: Assignment of peak 107 not found in chemical shift list. *** WARNING: Assignment of peak 108 not found in chemical shift list. *** WARNING: Assignment of peak 109 not found in chemical shift list. *** WARNING: Assignment of peak 110 not found in chemical shift list. *** WARNING: Assignment of peak 111 not found in chemical shift list. *** WARNING: Assignment of peak 112 not found in chemical shift list. *** WARNING: Assignment of peak 113 not found in chemical shift list. *** WARNING: Assignment of peak 114 not found in chemical shift list. *** WARNING: Assignment of peak 115 not found in chemical shift list. *** WARNING: Assignment of peak 116 not found in chemical shift list. *** WARNING: Assignment of peak 117 not found in chemical shift list. *** WARNING: Assignment of peak 118 not found in chemical shift list. *** WARNING: Assignment of peak 119 not found in chemical shift list. *** WARNING: Assignment of peak 121 not found in chemical shift list. *** WARNING: Assignment of peak 122 not found in chemical shift list. *** WARNING: Assignment of peak 123 not found in chemical shift list. *** WARNING: Assignment of peak 124 not found in chemical shift list. *** WARNING: Assignment of peak 125 not found in chemical shift list. *** WARNING: Assignment of peak 126 not found in chemical shift list. *** WARNING: Assignment of peak 127 not found in chemical shift list. *** WARNING: Assignment of peak 129 not found in chemical shift list. *** WARNING: Assignment of peak 130 not found in chemical shift list. *** WARNING: Assignment of peak 131 not found in chemical shift list. *** WARNING: Assignment of peak 132 not found in chemical shift list. *** WARNING: Assignment of peak 133 not found in chemical shift list. *** WARNING: Assignment of peak 134 not found in chemical shift list. *** WARNING: Assignment of peak 135 not found in chemical shift list. *** WARNING: Assignment of peak 136 not found in chemical shift list. *** WARNING: Assignment of peak 137 not found in chemical shift list. *** WARNING: Assignment of peak 138 not found in chemical shift list. *** WARNING: Assignment of peak 139 not found in chemical shift list. *** WARNING: Assignment of peak 140 not found in chemical shift list. *** WARNING: Assignment of peak 141 not found in chemical shift list. *** WARNING: Assignment of peak 142 not found in chemical shift list. *** WARNING: Assignment of peak 143 not found in chemical shift list. *** WARNING: Assignment of peak 144 not found in chemical shift list. *** WARNING: Assignment of peak 145 not found in chemical shift list. *** WARNING: Assignment of peak 146 not found in chemical shift list. *** WARNING: Assignment of peak 147 not found in chemical shift list. *** WARNING: Assignment of peak 148 not found in chemical shift list. *** WARNING: Assignment of peak 149 not found in chemical shift list. *** WARNING: Assignment of peak 150 not found in chemical shift list. *** WARNING: Assignment of peak 151 not found in chemical shift list. *** WARNING: Assignment of peak 152 not found in chemical shift list. *** WARNING: Assignment of peak 153 not found in chemical shift list. *** WARNING: Assignment of peak 154 not found in chemical shift list. *** WARNING: Assignment of peak 155 not found in chemical shift list. *** WARNING: Assignment of peak 157 not found in chemical shift list. *** WARNING: Assignment of peak 158 not found in chemical shift list. *** WARNING: Assignment of peak 159 not found in chemical shift list. *** WARNING: Assignment of peak 160 not found in chemical shift list. *** WARNING: Assignment of peak 161 not found in chemical shift list. *** WARNING: Assignment of peak 162 not found in chemical shift list. *** WARNING: Assignment of peak 163 not found in chemical shift list. *** WARNING: Assignment of peak 164 not found in chemical shift list. *** WARNING: Assignment of peak 165 not found in chemical shift list. *** WARNING: Assignment of peak 166 not found in chemical shift list. *** WARNING: Assignment of peak 167 not found in chemical shift list. *** WARNING: Assignment of peak 168 not found in chemical shift list. *** WARNING: Assignment of peak 170 not found in chemical shift list. *** WARNING: Assignment of peak 171 not found in chemical shift list. *** WARNING: Assignment of peak 172 not found in chemical shift list. *** WARNING: Assignment of peak 173 not found in chemical shift list. *** WARNING: Assignment of peak 174 not found in chemical shift list. *** WARNING: Assignment of peak 176 not found in chemical shift list. *** WARNING: Assignment of peak 177 not found in chemical shift list. *** WARNING: Assignment of peak 178 not found in chemical shift list. *** WARNING: Assignment of peak 180 not found in chemical shift list. *** WARNING: Assignment of peak 181 not found in chemical shift list. *** WARNING: Assignment of peak 182 not found in chemical shift list. *** WARNING: Assignment of peak 183 not found in chemical shift list. *** WARNING: Assignment of peak 184 not found in chemical shift list. *** WARNING: Assignment of peak 185 not found in chemical shift list. *** WARNING: Assignment of peak 186 not found in chemical shift list. *** WARNING: Assignment of peak 187 not found in chemical shift list. *** WARNING: Assignment of peak 188 not found in chemical shift list. *** WARNING: Assignment of peak 189 not found in chemical shift list. *** WARNING: Assignment of peak 191 not found in chemical shift list. *** WARNING: Assignment of peak 192 not found in chemical shift list. *** WARNING: Assignment of peak 193 not found in chemical shift list. *** WARNING: Assignment of peak 194 not found in chemical shift list. *** WARNING: Assignment of peak 196 not found in chemical shift list. *** WARNING: Assignment of peak 197 not found in chemical shift list. *** WARNING: Assignment of peak 199 not found in chemical shift list. *** WARNING: Assignment of peak 202 not found in chemical shift list. *** WARNING: Assignment of peak 203 not found in chemical shift list. *** WARNING: Assignment of peak 204 not found in chemical shift list. *** WARNING: Assignment of peak 205 not found in chemical shift list. *** WARNING: Assignment of peak 206 not found in chemical shift list. *** WARNING: Assignment of peak 207 not found in chemical shift list. *** WARNING: Assignment of peak 208 not found in chemical shift list. *** WARNING: Assignment of peak 209 not found in chemical shift list. *** WARNING: Assignment of peak 210 not found in chemical shift list. *** WARNING: Assignment of peak 211 not found in chemical shift list. *** WARNING: Assignment of peak 212 not found in chemical shift list. *** WARNING: Assignment of peak 213 not found in chemical shift list. *** WARNING: Assignment of peak 214 not found in chemical shift list. *** WARNING: Assignment of peak 216 not found in chemical shift list. *** WARNING: Assignment of peak 217 not found in chemical shift list. *** WARNING: Assignment of peak 218 not found in chemical shift list. *** WARNING: Assignment of peak 219 not found in chemical shift list. *** WARNING: Assignment of peak 220 not found in chemical shift list. *** WARNING: Assignment of peak 222 not found in chemical shift list. *** WARNING: Assignment of peak 223 not found in chemical shift list. *** WARNING: Assignment of peak 224 not found in chemical shift list. *** WARNING: Assignment of peak 225 not found in chemical shift list. *** WARNING: Assignment of peak 226 not found in chemical shift list. *** WARNING: Assignment of peak 227 not found in chemical shift list. *** WARNING: Assignment of peak 228 not found in chemical shift list. *** WARNING: Assignment of peak 229 not found in chemical shift list. *** WARNING: Assignment of peak 230 not found in chemical shift list. *** WARNING: Assignment of peak 231 not found in chemical shift list. *** WARNING: Assignment of peak 232 not found in chemical shift list. *** WARNING: Assignment of peak 233 not found in chemical shift list. *** WARNING: Assignment of peak 250 not found in chemical shift list. *** WARNING: Assignment of peak 251 not found in chemical shift list. *** WARNING: Assignment of peak 252 not found in chemical shift list. *** WARNING: Assignment of peak 253 not found in chemical shift list. *** WARNING: Assignment of peak 254 not found in chemical shift list. *** WARNING: Assignment of peak 255 not found in chemical shift list. *** WARNING: Assignment of peak 256 not found in chemical shift list. *** WARNING: Assignment of peak 257 not found in chemical shift list. *** WARNING: Assignment of peak 258 not found in chemical shift list. *** WARNING: Assignment of peak 259 not found in chemical shift list. *** WARNING: Assignment of peak 260 not found in chemical shift list. *** WARNING: Assignment of peak 261 not found in chemical shift list. *** WARNING: Assignment of peak 262 not found in chemical shift list. *** WARNING: Assignment of peak 263 not found in chemical shift list. *** WARNING: Assignment of peak 264 not found in chemical shift list. *** WARNING: Assignment of peak 265 not found in chemical shift list. *** WARNING: Assignment of peak 266 not found in chemical shift list. *** WARNING: Assignment of peak 267 not found in chemical shift list. *** WARNING: Assignment of peak 268 not found in chemical shift list. *** WARNING: Assignment of peak 269 not found in chemical shift list. *** WARNING: Assignment of peak 270 not found in chemical shift list. *** WARNING: Assignment of peak 278 not found in chemical shift list. *** WARNING: Assignment of peak 279 not found in chemical shift list. *** WARNING: Assignment of peak 280 not found in chemical shift list. *** WARNING: Assignment of peak 281 not found in chemical shift list. *** WARNING: Assignment of peak 282 not found in chemical shift list. *** WARNING: Assignment of peak 283 not found in chemical shift list. *** WARNING: Assignment of peak 284 not found in chemical shift list. *** WARNING: Assignment of peak 285 not found in chemical shift list. *** WARNING: Assignment of peak 286 not found in chemical shift list. *** WARNING: Assignment of peak 287 not found in chemical shift list. *** WARNING: Assignment of peak 288 not found in chemical shift list. *** WARNING: Assignment of peak 289 not found in chemical shift list. *** WARNING: Assignment of peak 290 not found in chemical shift list. *** WARNING: Assignment of peak 291 not found in chemical shift list. *** WARNING: Assignment of peak 292 not found in chemical shift list. *** WARNING: Assignment of peak 293 not found in chemical shift list. *** WARNING: Assignment of peak 294 not found in chemical shift list. *** WARNING: Assignment of peak 295 not found in chemical shift list. *** WARNING: Assignment of peak 296 not found in chemical shift list. *** WARNING: Assignment of peak 297 not found in chemical shift list. *** WARNING: Assignment of peak 298 not found in chemical shift list. *** WARNING: Assignment of peak 299 not found in chemical shift list. *** WARNING: Assignment of peak 300 not found in chemical shift list. *** WARNING: Assignment of peak 331 not found in chemical shift list. *** WARNING: Assignment of peak 335 not found in chemical shift list. *** WARNING: Assignment of peak 336 not found in chemical shift list. *** WARNING: Assignment of peak 337 not found in chemical shift list. *** WARNING: Assignment of peak 338 not found in chemical shift list. *** WARNING: Assignment of peak 340 not found in chemical shift list. *** WARNING: Assignment of peak 341 not found in chemical shift list. *** WARNING: Assignment of peak 342 not found in chemical shift list. *** WARNING: Assignment of peak 343 not found in chemical shift list. *** WARNING: Assignment of peak 345 not found in chemical shift list. *** WARNING: Assignment of peak 346 not found in chemical shift list. *** WARNING: Assignment of peak 347 not found in chemical shift list. *** WARNING: Assignment of peak 348 not found in chemical shift list. *** WARNING: Assignment of peak 349 not found in chemical shift list. *** WARNING: Assignment of peak 350 not found in chemical shift list. *** WARNING: Assignment of peak 351 not found in chemical shift list. *** WARNING: Assignment of peak 352 not found in chemical shift list. *** WARNING: Assignment of peak 353 not found in chemical shift list. *** WARNING: Assignment of peak 355 not found in chemical shift list. *** WARNING: Assignment of peak 356 not found in chemical shift list. *** WARNING: Assignment of peak 357 not found in chemical shift list. *** WARNING: Assignment of peak 358 not found in chemical shift list. *** WARNING: Assignment of peak 359 not found in chemical shift list. *** WARNING: Assignment of peak 360 not found in chemical shift list. *** WARNING: Assignment of peak 361 not found in chemical shift list. *** WARNING: Assignment of peak 362 not found in chemical shift list. *** WARNING: Assignment of peak 363 not found in chemical shift list. *** WARNING: Assignment of peak 364 not found in chemical shift list. *** WARNING: Assignment of peak 366 not found in chemical shift list. *** WARNING: Assignment of peak 367 not found in chemical shift list. *** WARNING: Assignment of peak 368 not found in chemical shift list. *** WARNING: Assignment of peak 371 not found in chemical shift list. *** WARNING: Assignment of peak 372 not found in chemical shift list. *** WARNING: Assignment of peak 373 not found in chemical shift list. *** WARNING: Assignment of peak 374 not found in chemical shift list. *** WARNING: Assignment of peak 375 not found in chemical shift list. *** WARNING: Assignment of peak 376 not found in chemical shift list. *** WARNING: Assignment of peak 377 not found in chemical shift list. *** WARNING: Assignment of peak 378 not found in chemical shift list. *** WARNING: Assignment of peak 379 not found in chemical shift list. *** WARNING: Assignment of peak 380 not found in chemical shift list. *** WARNING: Assignment of peak 381 not found in chemical shift list. *** WARNING: Assignment of peak 382 not found in chemical shift list. *** WARNING: Assignment of peak 383 not found in chemical shift list. *** WARNING: Assignment of peak 384 not found in chemical shift list. *** WARNING: Assignment of peak 385 not found in chemical shift list. *** WARNING: Assignment of peak 386 not found in chemical shift list. *** WARNING: Assignment of peak 388 not found in chemical shift list. *** WARNING: Assignment of peak 675 not found in chemical shift list. *** WARNING: Assignment of peak 676 not found in chemical shift list. *** WARNING: Assignment of peak 677 not found in chemical shift list. *** WARNING: Assignment of peak 678 not found in chemical shift list. *** WARNING: Assignment of peak 726 not found in chemical shift list. *** WARNING: Assignment of peak 728 not found in chemical shift list. *** WARNING: Assignment of peak 729 not found in chemical shift list. *** WARNING: Assignment of peak 730 not found in chemical shift list. *** WARNING: Assignment of peak 731 not found in chemical shift list. *** WARNING: Assignment of peak 732 not found in chemical shift list. *** WARNING: Assignment of peak 733 not found in chemical shift list. *** WARNING: Assignment of peak 734 not found in chemical shift list. *** WARNING: Assignment of peak 804 not found in chemical shift list. *** WARNING: Assignment of peak 805 not found in chemical shift list. *** WARNING: Assignment of peak 806 not found in chemical shift list. *** WARNING: Assignment of peak 807 not found in chemical shift list. *** WARNING: Assignment of peak 808 not found in chemical shift list. *** WARNING: Assignment of peak 809 not found in chemical shift list. *** WARNING: Assignment of peak 810 not found in chemical shift list. *** WARNING: Assignment of peak 889 not found in chemical shift list. *** WARNING: Assignment of peak 890 not found in chemical shift list. *** WARNING: Assignment of peak 891 not found in chemical shift list. *** WARNING: Assignment of peak 892 not found in chemical shift list. *** WARNING: Assignment of peak 910 not found in chemical shift list. *** WARNING: Assignment of peak 911 not found in chemical shift list. *** WARNING: Assignment of peak 912 not found in chemical shift list. *** WARNING: Assignment of peak 913 not found in chemical shift list. *** WARNING: Assignment of peak 914 not found in chemical shift list. *** WARNING: Assignment of peak 915 not found in chemical shift list. *** WARNING: Assignment of peak 916 not found in chemical shift list. *** WARNING: Assignment of peak 917 not found in chemical shift list. *** WARNING: Assignment of peak 918 not found in chemical shift list. *** WARNING: Assignment of peak 919 not found in chemical shift list. *** WARNING: Assignment of peak 939 not found in chemical shift list. *** WARNING: Assignment of peak 940 not found in chemical shift list. *** WARNING: Assignment of peak 941 not found in chemical shift list. *** WARNING: Assignment of peak 942 not found in chemical shift list. *** WARNING: Assignment of peak 943 not found in chemical shift list. *** WARNING: Assignment of peak 944 not found in chemical shift list. *** WARNING: Assignment of peak 972 not found in chemical shift list. *** WARNING: Assignment of peak 976 not found in chemical shift list. *** WARNING: Assignment of peak 978 not found in chemical shift list. *** WARNING: Assignment of peak 979 not found in chemical shift list. *** WARNING: Assignment of peak 980 not found in chemical shift list. *** WARNING: Assignment of peak 981 not found in chemical shift list. *** WARNING: Assignment of peak 982 not found in chemical shift list. *** WARNING: Assignment of peak 983 not found in chemical shift list. *** WARNING: Assignment of peak 984 not found in chemical shift list. *** WARNING: Assignment of peak 985 not found in chemical shift list. *** WARNING: Assignment of peak 989 not found in chemical shift list. *** WARNING: Assignment of peak 990 not found in chemical shift list. *** WARNING: Assignment of peak 991 not found in chemical shift list. *** WARNING: Assignment of peak 992 not found in chemical shift list. *** WARNING: Assignment of peak 993 not found in chemical shift list. *** WARNING: Assignment of peak 1503 not found in chemical shift list. *** WARNING: Assignment of peak 1504 not found in chemical shift list. *** WARNING: Assignment of peak 1505 not found in chemical shift list. *** WARNING: Assignment of peak 1516 not found in chemical shift list. *** WARNING: Assignment of peak 1517 not found in chemical shift list. Peak list "n15no.peaks" read, 1036 peaks, 0 assignments. - candid:loadlists: read prot bc019267.prot unknown=warn append Chemical shift list "bc019267.prot" read, 463 chemical shifts. - candid:loadlists: read peaks c13no.peaks append *** WARNING: Assignment of peak 11 not found in chemical shift list. *** WARNING: Assignment of peak 33 not found in chemical shift list. *** WARNING: Assignment of peak 34 not found in chemical shift list. *** WARNING: Assignment of peak 35 not found in chemical shift list. *** WARNING: Assignment of peak 37 not found in chemical shift list. *** WARNING: Assignment of peak 38 not found in chemical shift list. *** WARNING: Assignment of peak 42 not found in chemical shift list. *** WARNING: Assignment of peak 43 not found in chemical shift list. *** WARNING: Assignment of peak 44 not found in chemical shift list. *** WARNING: Assignment of peak 50 not found in chemical shift list. *** WARNING: Assignment of peak 51 not found in chemical shift list. *** WARNING: Assignment of peak 52 not found in chemical shift list. *** WARNING: Assignment of peak 58 not found in chemical shift list. *** WARNING: Assignment of peak 59 not found in chemical shift list. *** WARNING: Assignment of peak 60 not found in chemical shift list. *** WARNING: Assignment of peak 61 not found in chemical shift list. *** WARNING: Assignment of peak 70 not found in chemical shift list. *** WARNING: Assignment of peak 71 not found in chemical shift list. *** WARNING: Assignment of peak 73 not found in chemical shift list. *** WARNING: Assignment of peak 78 not found in chemical shift list. *** WARNING: Assignment of peak 79 not found in chemical shift list. *** WARNING: Assignment of peak 81 not found in chemical shift list. *** WARNING: Assignment of peak 83 not found in chemical shift list. *** WARNING: Assignment of peak 84 not found in chemical shift list. *** WARNING: Assignment of peak 92 not found in chemical shift list. *** WARNING: Assignment of peak 100 not found in chemical shift list. *** WARNING: Assignment of peak 101 not found in chemical shift list. *** WARNING: Assignment of peak 106 not found in chemical shift list. *** WARNING: Assignment of peak 107 not found in chemical shift list. *** WARNING: Assignment of peak 109 not found in chemical shift list. *** WARNING: Assignment of peak 112 not found in chemical shift list. *** WARNING: Assignment of peak 113 not found in chemical shift list. *** WARNING: Assignment of peak 114 not found in chemical shift list. *** WARNING: Assignment of peak 115 not found in chemical shift list. *** WARNING: Assignment of peak 117 not found in chemical shift list. *** WARNING: Assignment of peak 118 not found in chemical shift list. *** WARNING: Assignment of peak 120 not found in chemical shift list. *** WARNING: Assignment of peak 123 not found in chemical shift list. *** WARNING: Assignment of peak 124 not found in chemical shift list. *** WARNING: Assignment of peak 125 not found in chemical shift list. *** WARNING: Assignment of peak 126 not found in chemical shift list. *** WARNING: Assignment of peak 127 not found in chemical shift list. *** WARNING: Assignment of peak 132 not found in chemical shift list. *** WARNING: Assignment of peak 133 not found in chemical shift list. *** WARNING: Assignment of peak 134 not found in chemical shift list. *** WARNING: Assignment of peak 153 not found in chemical shift list. *** WARNING: Assignment of peak 155 not found in chemical shift list. *** WARNING: Assignment of peak 164 not found in chemical shift list. *** WARNING: Assignment of peak 166 not found in chemical shift list. *** WARNING: Assignment of peak 172 not found in chemical shift list. *** WARNING: Assignment of peak 175 not found in chemical shift list. *** WARNING: Assignment of peak 176 not found in chemical shift list. *** WARNING: Assignment of peak 177 not found in chemical shift list. *** WARNING: Assignment of peak 178 not found in chemical shift list. *** WARNING: Assignment of peak 198 not found in chemical shift list. *** WARNING: Assignment of peak 199 not found in chemical shift list. *** WARNING: Assignment of peak 200 not found in chemical shift list. *** WARNING: Assignment of peak 209 not found in chemical shift list. *** WARNING: Assignment of peak 211 not found in chemical shift list. *** WARNING: Assignment of peak 212 not found in chemical shift list. *** WARNING: Assignment of peak 213 not found in chemical shift list. *** WARNING: Assignment of peak 214 not found in chemical shift list. *** WARNING: Assignment of peak 215 not found in chemical shift list. *** WARNING: Assignment of peak 230 not found in chemical shift list. *** WARNING: Assignment of peak 231 not found in chemical shift list. *** WARNING: Assignment of peak 232 not found in chemical shift list. *** WARNING: Assignment of peak 233 not found in chemical shift list. *** WARNING: Assignment of peak 234 not found in chemical shift list. *** WARNING: Assignment of peak 236 not found in chemical shift list. *** WARNING: Assignment of peak 237 not found in chemical shift list. *** WARNING: Assignment of peak 238 not found in chemical shift list. *** WARNING: Assignment of peak 249 not found in chemical shift list. *** WARNING: Assignment of peak 251 not found in chemical shift list. *** WARNING: Assignment of peak 252 not found in chemical shift list. *** WARNING: Assignment of peak 260 not found in chemical shift list. *** WARNING: Assignment of peak 262 not found in chemical shift list. *** WARNING: Assignment of peak 263 not found in chemical shift list. *** WARNING: Assignment of peak 264 not found in chemical shift list. *** WARNING: Assignment of peak 265 not found in chemical shift list. *** WARNING: Assignment of peak 267 not found in chemical shift list. *** WARNING: Assignment of peak 274 not found in chemical shift list. *** WARNING: Assignment of peak 275 not found in chemical shift list. *** WARNING: Assignment of peak 276 not found in chemical shift list. *** WARNING: Assignment of peak 277 not found in chemical shift list. *** WARNING: Assignment of peak 278 not found in chemical shift list. *** WARNING: Assignment of peak 279 not found in chemical shift list. *** WARNING: Assignment of peak 280 not found in chemical shift list. *** WARNING: Assignment of peak 285 not found in chemical shift list. *** WARNING: Assignment of peak 286 not found in chemical shift list. *** WARNING: Assignment of peak 287 not found in chemical shift list. *** WARNING: Assignment of peak 288 not found in chemical shift list. *** WARNING: Assignment of peak 298 not found in chemical shift list. *** WARNING: Assignment of peak 299 not found in chemical shift list. *** WARNING: Assignment of peak 301 not found in chemical shift list. *** WARNING: Assignment of peak 302 not found in chemical shift list. *** WARNING: Assignment of peak 303 not found in chemical shift list. *** WARNING: Assignment of peak 304 not found in chemical shift list. *** WARNING: Assignment of peak 305 not found in chemical shift list. *** WARNING: Assignment of peak 306 not found in chemical shift list. *** WARNING: Assignment of peak 307 not found in chemical shift list. *** WARNING: Assignment of peak 308 not found in chemical shift list. *** WARNING: Assignment of peak 310 not found in chemical shift list. *** WARNING: Assignment of peak 320 not found in chemical shift list. *** WARNING: Assignment of peak 321 not found in chemical shift list. *** WARNING: Assignment of peak 322 not found in chemical shift list. *** WARNING: Assignment of peak 324 not found in chemical shift list. *** WARNING: Assignment of peak 334 not found in chemical shift list. *** WARNING: Assignment of peak 345 not found in chemical shift list. *** WARNING: Assignment of peak 349 not found in chemical shift list. *** WARNING: Assignment of peak 353 not found in chemical shift list. *** WARNING: Assignment of peak 355 not found in chemical shift list. *** WARNING: Assignment of peak 357 not found in chemical shift list. *** WARNING: Assignment of peak 358 not found in chemical shift list. *** WARNING: Assignment of peak 359 not found in chemical shift list. *** WARNING: Assignment of peak 360 not found in chemical shift list. *** WARNING: Assignment of peak 361 not found in chemical shift list. *** WARNING: Assignment of peak 364 not found in chemical shift list. *** WARNING: Assignment of peak 365 not found in chemical shift list. *** WARNING: Assignment of peak 366 not found in chemical shift list. *** WARNING: Assignment of peak 368 not found in chemical shift list. *** WARNING: Assignment of peak 372 not found in chemical shift list. *** WARNING: Assignment of peak 373 not found in chemical shift list. *** WARNING: Assignment of peak 380 not found in chemical shift list. *** WARNING: Assignment of peak 384 not found in chemical shift list. *** WARNING: Assignment of peak 385 not found in chemical shift list. *** WARNING: Assignment of peak 389 not found in chemical shift list. *** WARNING: Assignment of peak 390 not found in chemical shift list. *** WARNING: Assignment of peak 391 not found in chemical shift list. *** WARNING: Assignment of peak 392 not found in chemical shift list. *** WARNING: Assignment of peak 393 not found in chemical shift list. *** WARNING: Assignment of peak 398 not found in chemical shift list. *** WARNING: Assignment of peak 399 not found in chemical shift list. *** WARNING: Assignment of peak 400 not found in chemical shift list. *** WARNING: Assignment of peak 401 not found in chemical shift list. *** WARNING: Assignment of peak 404 not found in chemical shift list. *** WARNING: Assignment of peak 407 not found in chemical shift list. *** WARNING: Assignment of peak 408 not found in chemical shift list. *** WARNING: Assignment of peak 409 not found in chemical shift list. *** WARNING: Assignment of peak 410 not found in chemical shift list. *** WARNING: Assignment of peak 411 not found in chemical shift list. *** WARNING: Assignment of peak 413 not found in chemical shift list. *** WARNING: Assignment of peak 414 not found in chemical shift list. *** WARNING: Assignment of peak 415 not found in chemical shift list. *** WARNING: Assignment of peak 416 not found in chemical shift list. *** WARNING: Assignment of peak 417 not found in chemical shift list. *** WARNING: Assignment of peak 431 not found in chemical shift list. *** WARNING: Assignment of peak 435 not found in chemical shift list. *** WARNING: Assignment of peak 439 not found in chemical shift list. *** WARNING: Assignment of peak 440 not found in chemical shift list. *** WARNING: Assignment of peak 441 not found in chemical shift list. *** WARNING: Assignment of peak 444 not found in chemical shift list. *** WARNING: Assignment of peak 449 not found in chemical shift list. *** WARNING: Assignment of peak 453 not found in chemical shift list. *** WARNING: Assignment of peak 454 not found in chemical shift list. *** WARNING: Assignment of peak 455 not found in chemical shift list. *** WARNING: Assignment of peak 456 not found in chemical shift list. *** WARNING: Assignment of peak 457 not found in chemical shift list. *** WARNING: Assignment of peak 461 not found in chemical shift list. *** WARNING: Assignment of peak 463 not found in chemical shift list. *** WARNING: Assignment of peak 467 not found in chemical shift list. *** WARNING: Assignment of peak 475 not found in chemical shift list. *** WARNING: Assignment of peak 476 not found in chemical shift list. *** WARNING: Assignment of peak 477 not found in chemical shift list. *** WARNING: Assignment of peak 490 not found in chemical shift list. *** WARNING: Assignment of peak 493 not found in chemical shift list. *** WARNING: Assignment of peak 501 not found in chemical shift list. *** WARNING: Assignment of peak 510 not found in chemical shift list. *** WARNING: Assignment of peak 511 not found in chemical shift list. *** WARNING: Assignment of peak 512 not found in chemical shift list. *** WARNING: Assignment of peak 513 not found in chemical shift list. *** WARNING: Assignment of peak 514 not found in chemical shift list. *** WARNING: Assignment of peak 517 not found in chemical shift list. *** WARNING: Assignment of peak 519 not found in chemical shift list. *** WARNING: Assignment of peak 527 not found in chemical shift list. *** WARNING: Assignment of peak 541 not found in chemical shift list. *** WARNING: Assignment of peak 552 not found in chemical shift list. *** WARNING: Assignment of peak 553 not found in chemical shift list. *** WARNING: Assignment of peak 554 not found in chemical shift list. *** WARNING: Assignment of peak 560 not found in chemical shift list. *** WARNING: Assignment of peak 561 not found in chemical shift list. *** WARNING: Assignment of peak 562 not found in chemical shift list. *** WARNING: Assignment of peak 563 not found in chemical shift list. *** WARNING: Assignment of peak 564 not found in chemical shift list. *** WARNING: Assignment of peak 565 not found in chemical shift list. *** WARNING: Assignment of peak 567 not found in chemical shift list. *** WARNING: Assignment of peak 568 not found in chemical shift list. *** WARNING: Assignment of peak 569 not found in chemical shift list. *** WARNING: Assignment of peak 570 not found in chemical shift list. *** WARNING: Assignment of peak 571 not found in chemical shift list. *** WARNING: Assignment of peak 572 not found in chemical shift list. *** WARNING: Assignment of peak 573 not found in chemical shift list. *** WARNING: Assignment of peak 574 not found in chemical shift list. *** WARNING: Assignment of peak 576 not found in chemical shift list. *** WARNING: Assignment of peak 578 not found in chemical shift list. *** WARNING: Assignment of peak 579 not found in chemical shift list. *** WARNING: Assignment of peak 580 not found in chemical shift list. *** WARNING: Assignment of peak 581 not found in chemical shift list. *** WARNING: Assignment of peak 588 not found in chemical shift list. *** WARNING: Assignment of peak 590 not found in chemical shift list. *** WARNING: Assignment of peak 591 not found in chemical shift list. *** WARNING: Assignment of peak 592 not found in chemical shift list. *** WARNING: Assignment of peak 593 not found in chemical shift list. *** WARNING: Assignment of peak 595 not found in chemical shift list. *** WARNING: Assignment of peak 597 not found in chemical shift list. *** WARNING: Assignment of peak 600 not found in chemical shift list. *** WARNING: Assignment of peak 603 not found in chemical shift list. *** WARNING: Assignment of peak 605 not found in chemical shift list. *** WARNING: Assignment of peak 606 not found in chemical shift list. *** WARNING: Assignment of peak 607 not found in chemical shift list. *** WARNING: Assignment of peak 609 not found in chemical shift list. *** WARNING: Assignment of peak 611 not found in chemical shift list. *** WARNING: Assignment of peak 613 not found in chemical shift list. *** WARNING: Assignment of peak 614 not found in chemical shift list. *** WARNING: Assignment of peak 615 not found in chemical shift list. *** WARNING: Assignment of peak 618 not found in chemical shift list. *** WARNING: Assignment of peak 619 not found in chemical shift list. *** WARNING: Assignment of peak 620 not found in chemical shift list. *** WARNING: Assignment of peak 621 not found in chemical shift list. *** WARNING: Assignment of peak 622 not found in chemical shift list. *** WARNING: Assignment of peak 623 not found in chemical shift list. *** WARNING: Assignment of peak 624 not found in chemical shift list. *** WARNING: Assignment of peak 627 not found in chemical shift list. *** WARNING: Assignment of peak 628 not found in chemical shift list. *** WARNING: Assignment of peak 629 not found in chemical shift list. *** WARNING: Assignment of peak 630 not found in chemical shift list. *** WARNING: Assignment of peak 631 not found in chemical shift list. *** WARNING: Assignment of peak 632 not found in chemical shift list. *** WARNING: Assignment of peak 633 not found in chemical shift list. *** WARNING: Assignment of peak 635 not found in chemical shift list. *** WARNING: Assignment of peak 637 not found in chemical shift list. *** WARNING: Assignment of peak 638 not found in chemical shift list. *** WARNING: Assignment of peak 641 not found in chemical shift list. *** WARNING: Assignment of peak 643 not found in chemical shift list. *** WARNING: Assignment of peak 644 not found in chemical shift list. *** WARNING: Assignment of peak 647 not found in chemical shift list. *** WARNING: Assignment of peak 648 not found in chemical shift list. *** WARNING: Assignment of peak 649 not found in chemical shift list. *** WARNING: Assignment of peak 650 not found in chemical shift list. *** WARNING: Assignment of peak 652 not found in chemical shift list. *** WARNING: Assignment of peak 653 not found in chemical shift list. *** WARNING: Assignment of peak 656 not found in chemical shift list. *** WARNING: Assignment of peak 661 not found in chemical shift list. *** WARNING: Assignment of peak 662 not found in chemical shift list. *** WARNING: Assignment of peak 663 not found in chemical shift list. *** WARNING: Assignment of peak 664 not found in chemical shift list. *** WARNING: Assignment of peak 667 not found in chemical shift list. *** WARNING: Assignment of peak 668 not found in chemical shift list. *** WARNING: Assignment of peak 669 not found in chemical shift list. *** WARNING: Assignment of peak 671 not found in chemical shift list. *** WARNING: Assignment of peak 672 not found in chemical shift list. *** WARNING: Assignment of peak 673 not found in chemical shift list. *** WARNING: Assignment of peak 678 not found in chemical shift list. *** WARNING: Assignment of peak 681 not found in chemical shift list. *** WARNING: Assignment of peak 682 not found in chemical shift list. *** WARNING: Assignment of peak 683 not found in chemical shift list. *** WARNING: Assignment of peak 684 not found in chemical shift list. *** WARNING: Assignment of peak 685 not found in chemical shift list. *** WARNING: Assignment of peak 687 not found in chemical shift list. *** WARNING: Assignment of peak 697 not found in chemical shift list. *** WARNING: Assignment of peak 698 not found in chemical shift list. *** WARNING: Assignment of peak 699 not found in chemical shift list. *** WARNING: Assignment of peak 700 not found in chemical shift list. *** WARNING: Assignment of peak 701 not found in chemical shift list. *** WARNING: Assignment of peak 702 not found in chemical shift list. *** WARNING: Assignment of peak 703 not found in chemical shift list. *** WARNING: Assignment of peak 704 not found in chemical shift list. *** WARNING: Assignment of peak 705 not found in chemical shift list. *** WARNING: Assignment of peak 706 not found in chemical shift list. *** WARNING: Assignment of peak 707 not found in chemical shift list. *** WARNING: Assignment of peak 708 not found in chemical shift list. *** WARNING: Assignment of peak 710 not found in chemical shift list. *** WARNING: Assignment of peak 715 not found in chemical shift list. *** WARNING: Assignment of peak 721 not found in chemical shift list. *** WARNING: Assignment of peak 722 not found in chemical shift list. *** WARNING: Assignment of peak 727 not found in chemical shift list. *** WARNING: Assignment of peak 734 not found in chemical shift list. *** WARNING: Assignment of peak 739 not found in chemical shift list. *** WARNING: Assignment of peak 740 not found in chemical shift list. *** WARNING: Assignment of peak 741 not found in chemical shift list. *** WARNING: Assignment of peak 748 not found in chemical shift list. *** WARNING: Assignment of peak 757 not found in chemical shift list. *** WARNING: Assignment of peak 758 not found in chemical shift list. *** WARNING: Assignment of peak 759 not found in chemical shift list. *** WARNING: Assignment of peak 760 not found in chemical shift list. *** WARNING: Assignment of peak 761 not found in chemical shift list. *** WARNING: Assignment of peak 762 not found in chemical shift list. *** WARNING: Assignment of peak 763 not found in chemical shift list. *** WARNING: Assignment of peak 764 not found in chemical shift list. *** WARNING: Assignment of peak 765 not found in chemical shift list. *** WARNING: Assignment of peak 767 not found in chemical shift list. *** WARNING: Assignment of peak 775 not found in chemical shift list. *** WARNING: Assignment of peak 776 not found in chemical shift list. *** WARNING: Assignment of peak 777 not found in chemical shift list. *** WARNING: Assignment of peak 778 not found in chemical shift list. *** WARNING: Assignment of peak 782 not found in chemical shift list. *** WARNING: Assignment of peak 783 not found in chemical shift list. *** WARNING: Assignment of peak 784 not found in chemical shift list. *** WARNING: Assignment of peak 785 not found in chemical shift list. *** WARNING: Assignment of peak 791 not found in chemical shift list. *** WARNING: Assignment of peak 792 not found in chemical shift list. *** WARNING: Assignment of peak 793 not found in chemical shift list. *** WARNING: Assignment of peak 794 not found in chemical shift list. *** WARNING: Assignment of peak 797 not found in chemical shift list. *** WARNING: Assignment of peak 798 not found in chemical shift list. *** WARNING: Assignment of peak 799 not found in chemical shift list. *** WARNING: Assignment of peak 800 not found in chemical shift list. *** WARNING: Assignment of peak 801 not found in chemical shift list. *** WARNING: Assignment of peak 802 not found in chemical shift list. *** WARNING: Assignment of peak 803 not found in chemical shift list. *** WARNING: Assignment of peak 804 not found in chemical shift list. *** WARNING: Assignment of peak 805 not found in chemical shift list. *** WARNING: Assignment of peak 822 not found in chemical shift list. *** WARNING: Assignment of peak 858 not found in chemical shift list. *** WARNING: Assignment of peak 860 not found in chemical shift list. *** WARNING: Assignment of peak 861 not found in chemical shift list. *** WARNING: Assignment of peak 862 not found in chemical shift list. *** WARNING: Assignment of peak 864 not found in chemical shift list. *** WARNING: Assignment of peak 865 not found in chemical shift list. *** WARNING: Assignment of peak 867 not found in chemical shift list. *** WARNING: Assignment of peak 870 not found in chemical shift list. *** WARNING: Assignment of peak 871 not found in chemical shift list. *** WARNING: Assignment of peak 879 not found in chemical shift list. *** WARNING: Assignment of peak 880 not found in chemical shift list. *** WARNING: Assignment of peak 882 not found in chemical shift list. *** WARNING: Assignment of peak 883 not found in chemical shift list. *** WARNING: Assignment of peak 885 not found in chemical shift list. *** WARNING: Assignment of peak 906 not found in chemical shift list. *** WARNING: Assignment of peak 907 not found in chemical shift list. *** WARNING: Assignment of peak 908 not found in chemical shift list. *** WARNING: Assignment of peak 909 not found in chemical shift list. *** WARNING: Assignment of peak 910 not found in chemical shift list. *** WARNING: Assignment of peak 922 not found in chemical shift list. *** WARNING: Assignment of peak 926 not found in chemical shift list. *** WARNING: Assignment of peak 929 not found in chemical shift list. *** WARNING: Assignment of peak 930 not found in chemical shift list. *** WARNING: Assignment of peak 943 not found in chemical shift list. *** WARNING: Assignment of peak 950 not found in chemical shift list. *** WARNING: Assignment of peak 954 not found in chemical shift list. *** WARNING: Assignment of peak 968 not found in chemical shift list. *** WARNING: Assignment of peak 972 not found in chemical shift list. *** WARNING: Assignment of peak 973 not found in chemical shift list. *** WARNING: Assignment of peak 980 not found in chemical shift list. *** WARNING: Assignment of peak 981 not found in chemical shift list. *** WARNING: Assignment of peak 982 not found in chemical shift list. *** WARNING: Assignment of peak 983 not found in chemical shift list. *** WARNING: Assignment of peak 984 not found in chemical shift list. *** WARNING: Assignment of peak 1005 not found in chemical shift list. *** WARNING: Assignment of peak 1007 not found in chemical shift list. *** WARNING: Assignment of peak 1008 not found in chemical shift list. *** WARNING: Assignment of peak 1010 not found in chemical shift list. *** WARNING: Assignment of peak 1011 not found in chemical shift list. *** WARNING: Assignment of peak 1014 not found in chemical shift list. *** WARNING: Assignment of peak 1015 not found in chemical shift list. *** WARNING: Assignment of peak 1022 not found in chemical shift list. *** WARNING: Assignment of peak 1023 not found in chemical shift list. *** WARNING: Assignment of peak 1089 not found in chemical shift list. *** WARNING: Assignment of peak 1090 not found in chemical shift list. *** WARNING: Assignment of peak 1135 not found in chemical shift list. *** WARNING: Assignment of peak 1136 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 1137. *** WARNING: Assignment of peak 1138 not found in chemical shift list. *** WARNING: Assignment of peak 1176 not found in chemical shift list. *** WARNING: Assignment of peak 1177 not found in chemical shift list. *** WARNING: Assignment of peak 1178 not found in chemical shift list. *** WARNING: Assignment of peak 1179 not found in chemical shift list. *** WARNING: Assignment of peak 1180 not found in chemical shift list. *** WARNING: Assignment of peak 1181 not found in chemical shift list. *** WARNING: Assignment of peak 1182 not found in chemical shift list. *** WARNING: Assignment of peak 1183 not found in chemical shift list. *** WARNING: Assignment of peak 1184 not found in chemical shift list. *** WARNING: Assignment of peak 1185 not found in chemical shift list. *** WARNING: Assignment of peak 1186 not found in chemical shift list. *** WARNING: Assignment of peak 1187 not found in chemical shift list. *** WARNING: Assignment of peak 1188 not found in chemical shift list. *** WARNING: Assignment of peak 1243 not found in chemical shift list. *** WARNING: Assignment of peak 1244 not found in chemical shift list. *** WARNING: Assignment of peak 1245 not found in chemical shift list. *** WARNING: Assignment of peak 1246 not found in chemical shift list. *** WARNING: Assignment of peak 1247 not found in chemical shift list. *** WARNING: Assignment of peak 1248 not found in chemical shift list. *** WARNING: Assignment of peak 1249 not found in chemical shift list. *** WARNING: Assignment of peak 1250 not found in chemical shift list. *** WARNING: Assignment of peak 1251 not found in chemical shift list. *** WARNING: Assignment of peak 1283 not found in chemical shift list. *** WARNING: Assignment of peak 1284 not found in chemical shift list. *** WARNING: Assignment of peak 1285 not found in chemical shift list. *** WARNING: Assignment of peak 1477 not found in chemical shift list. *** WARNING: Assignment of peak 1499 not found in chemical shift list. *** WARNING: Assignment of peak 1500 not found in chemical shift list. *** WARNING: Assignment of peak 1501 not found in chemical shift list. *** WARNING: Assignment of peak 1502 not found in chemical shift list. *** WARNING: Assignment of peak 1503 not found in chemical shift list. *** WARNING: Assignment of peak 1531 not found in chemical shift list. *** WARNING: Assignment of peak 1534 not found in chemical shift list. *** WARNING: Assignment of peak 1535 not found in chemical shift list. *** WARNING: Assignment of peak 1536 not found in chemical shift list. *** WARNING: Assignment of peak 1537 not found in chemical shift list. *** WARNING: Assignment of peak 1538 not found in chemical shift list. *** WARNING: Assignment of peak 1595 not found in chemical shift list. *** WARNING: Assignment of peak 1596 not found in chemical shift list. *** WARNING: Assignment of peak 1631 not found in chemical shift list. *** WARNING: Assignment of peak 1632 not found in chemical shift list. *** WARNING: Assignment of peak 1633 not found in chemical shift list. *** WARNING: Assignment of peak 1634 not found in chemical shift list. *** WARNING: Assignment of peak 1635 not found in chemical shift list. *** WARNING: Assignment of peak 1636 not found in chemical shift list. *** WARNING: Assignment of peak 1667 not found in chemical shift list. *** WARNING: Assignment of peak 1668 not found in chemical shift list. *** WARNING: Assignment of peak 1669 not found in chemical shift list. *** WARNING: Assignment of peak 1670 not found in chemical shift list. *** WARNING: Assignment of peak 1687 not found in chemical shift list. *** WARNING: Assignment of peak 1688 not found in chemical shift list. *** WARNING: Assignment of peak 1689 not found in chemical shift list. *** WARNING: Assignment of peak 1690 not found in chemical shift list. *** WARNING: Assignment of peak 1691 not found in chemical shift list. *** WARNING: Assignment of peak 1692 not found in chemical shift list. *** WARNING: Assignment of peak 1693 not found in chemical shift list. *** WARNING: Assignment of peak 1694 not found in chemical shift list. *** WARNING: Assignment of peak 1727 not found in chemical shift list. *** WARNING: Assignment of peak 1728 not found in chemical shift list. *** WARNING: Assignment of peak 1765 not found in chemical shift list. *** WARNING: Assignment of peak 1817 not found in chemical shift list. *** WARNING: Assignment of peak 1818 not found in chemical shift list. Peak list "c13no.peaks" read, 1508 peaks, 447 assignments. - candid:loadlists: peaks set volume=abs(volume) Volume of 2544 peaks set. - candid:loadlists: peaks select none 0 of 2544 peaks, 0 of 2544 assignments selected. - candid:loadlists: peak unassign "! / **" Assignment of 2544 peaks deleted. - candid:loadlists: peaks select "! *, *" 2544 of 2544 peaks, 2544 of 2544 assignments selected. - candid: assign gamma=0.5 ambiguity=20 support=0.02..20.0 transposed=10.0 observ able=1.0 structure=0.4 smooth=1.0 volume=0.01 rsupport=0.5 tsupport=0.75 qu ality=0.2 Peaks: selected : 1036 with diagonal assignment : 56 without assignment possibility : 477 with one assignment possibility : 78 with multiple assignment possibilities : 425 with given assignment possibilities : 0 with unique volume contribution : 319 with multiple volume contributions : 184 eliminated by violation filter : 0 Peaks: selected : 1036 without assignment : 523 with assignment : 513 with unique assignment : 350 with multiple assignment : 163 with reference assignment : 0 with identical reference assignment : 0 with compatible reference assignment : 0 with incompatible reference assignment : 0 with additional reference assignment : 0 with additional assignment : 513 Atoms with eliminated volume contribution > 2.5: HN GLY 47 3.0 HN ARG+ 52 3.0 HN ALA 55 3.0 HN HIS 75 3.0 HN GLU- 85 4.0 Peaks: selected : 1508 with diagonal assignment : 146 without assignment possibility : 785 with one assignment possibility : 61 with multiple assignment possibilities : 516 with given assignment possibilities : 0 with unique volume contribution : 377 with multiple volume contributions : 200 eliminated by violation filter : 0 Peaks: selected : 1508 without assignment : 835 with assignment : 673 with unique assignment : 473 with multiple assignment : 200 with reference assignment : 447 with identical reference assignment : 253 with compatible reference assignment : 73 with incompatible reference assignment : 30 with additional reference assignment : 91 with additional assignment : 317 Atoms with eliminated volume contribution > 2.5: HA PRO 46 3.0 HB3 PRO 46 4.0 HG3 PRO 46 2.9 QB ALA 55 3.0 HB2 PHE 60 4.6 QG2 THR 64 6.0 HA ASN 65 3.0 HB3 ASN 65 5.0 HB VAL 84 3.0 - candid: peaks select " ** list=1" 1036 of 2544 peaks, 1239 of 3057 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 2.74E+07 set for 873 atoms. - candid: peaks select " ** list=2" 1508 of 2544 peaks, 1818 of 3057 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 1.42E+07 set for 873 atoms. - candid: peaks unassign ** Assignment of 3057 peaks deleted. - candid: peaks select ** 2544 of 2544 peaks, 2544 of 2544 assignments selected. - candid: peaks select " ** list=1" 1036 of 2544 peaks, 1206 of 2984 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 1.64E+07 set for 873 atoms. - candid: peaks calibrate " ** list=1" 418 upper limits added, 0/4 at lower/upper bound, average 4.33 A. - candid: write upl n15no-cycle4.upl Distance constraint file "n15no-cycle4.upl" written, 418 upper limits, 585 assignments. - candid: caltab Distance constraints: -2.99 A: 7 1.7% 3.00-3.99 A: 119 28.5% 4.00-4.99 A: 236 56.5% 5.00-5.99 A: 56 13.4% 6.00- A: 0 0.0% All: 418 100.0% - candid: peaks select " ** list=2" 1508 of 2544 peaks, 1778 of 2984 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 7.71E+06 set for 873 atoms. - candid: peaks calibrate " ** list=2" 490 upper limits added, 5/9 at lower/upper bound, average 4.01 A. - candid: write upl c13no-cycle4.upl Distance constraint file "c13no-cycle4.upl" written, 490 upper limits, 699 assignments. - candid: caltab Distance constraints: -2.99 A: 37 7.6% 3.00-3.99 A: 208 42.4% 4.00-4.99 A: 200 40.8% 5.00-5.99 A: 45 9.2% 6.00- A: 0 0.0% All: 490 100.0% - candid: distance delete 699 distance constraints deleted. - candid: read upl n15no-cycle4.upl append Distance constraint file "n15no-cycle4.upl" read, 418 upper limits, 585 assignments. - candid: read upl c13no-cycle4.upl append Distance constraint file "c13no-cycle4.upl" read, 490 upper limits, 699 assignments. - candid: distance unique 163 duplicate distance constraints deleted. - candid: distance multiple 247 distance constraints deleted. - candid: write upl cycle4.upl Distance constraint file "cycle4.upl" written, 498 upper limits, 784 assignments. - candid: caltab Distance constraints: -2.99 A: 16 3.2% 3.00-3.99 A: 142 28.5% 4.00-4.99 A: 265 53.2% 5.00-5.99 A: 75 15.1% 6.00- A: 0 0.0% All: 498 100.0% - CANDID:ANNEAL: ./init - init: read lib /s/src/cyana-1.0.6/lib/cyana.lib Library file "/s/src/cyana-1.0.6/lib/cyana.lib" read, 50 residue types. - init: read seq bc019267.seq Sequence file "bc019267.seq" read, 46 residues. - CANDID:ANNEAL: read upl cycle4.upl Distance constraint file "cycle4.upl" read, 498 upper limits, 784 assignments. - CANDID:ANNEAL: read aco bc019267.aco Angle constraint file "bc019267.aco" read, 55 constraints for 55 angles. - CANDID:ANNEAL: calc_all structures=n steps=10000 100 structures selected. 100 random structures created (seed 24827). Structure annealed in 9 s, f = 33.5605. Structure annealed in 9 s, f = 25.9194. Structure annealed in 9 s, f = 41.8990. Structure annealed in 9 s, f = 28.8340. Structure annealed in 9 s, f = 33.4246. Structure annealed in 9 s, f = 28.0403. Structure annealed in 9 s, f = 34.2728. Structure annealed in 9 s, f = 27.4810. Structure annealed in 9 s, f = 37.3571. Structure annealed in 9 s, f = 29.4437. Structure annealed in 9 s, f = 37.3608. Structure annealed in 9 s, f = 23.9189. Structure annealed in 9 s, f = 21.3777. Structure annealed in 9 s, f = 44.0345. Structure annealed in 9 s, f = 46.0000. Structure annealed in 9 s, f = 48.6089. Structure annealed in 9 s, f = 32.9835. Structure annealed in 9 s, f = 34.8526. Structure annealed in 9 s, f = 42.8266. Structure annealed in 9 s, f = 29.7327. Structure annealed in 9 s, f = 35.5292. Structure annealed in 9 s, f = 31.9862. Structure annealed in 9 s, f = 23.2695. Structure annealed in 9 s, f = 18.9369. Structure annealed in 9 s, f = 31.4683. Structure annealed in 9 s, f = 43.6217. Structure annealed in 9 s, f = 44.7493. Structure annealed in 9 s, f = 32.6349. Structure annealed in 9 s, f = 26.9456. Structure annealed in 9 s, f = 27.7116. Structure annealed in 9 s, f = 34.4134. Structure annealed in 9 s, f = 40.6955. Structure annealed in 9 s, f = 43.3426. Structure annealed in 9 s, f = 29.4353. Structure annealed in 9 s, f = 38.4872. Structure annealed in 9 s, f = 35.0321. Structure annealed in 9 s, f = 27.0441. Structure annealed in 9 s, f = 32.1167. Structure annealed in 9 s, f = 34.2491. Structure annealed in 9 s, f = 35.4686. Structure annealed in 9 s, f = 39.2677. Structure annealed in 9 s, f = 33.2575. Structure annealed in 9 s, f = 35.1482. Structure annealed in 9 s, f = 29.4473. Structure annealed in 9 s, f = 23.3722. Structure annealed in 9 s, f = 34.6244. Structure annealed in 9 s, f = 24.2936. Structure annealed in 9 s, f = 29.6196. Structure annealed in 9 s, f = 46.1139. Structure annealed in 9 s, f = 53.0969. Structure annealed in 9 s, f = 28.8685. Structure annealed in 9 s, f = 26.6058. Structure annealed in 9 s, f = 20.5263. Structure annealed in 9 s, f = 31.5155. Structure annealed in 9 s, f = 35.1359. Structure annealed in 9 s, f = 24.2743. Structure annealed in 9 s, f = 38.1679. Structure annealed in 9 s, f = 31.7747. Structure annealed in 9 s, f = 36.0860. Structure annealed in 9 s, f = 31.1691. Structure annealed in 9 s, f = 38.1155. Structure annealed in 9 s, f = 23.0520. Structure annealed in 9 s, f = 27.0249. Structure annealed in 9 s, f = 27.4295. Structure annealed in 9 s, f = 32.0884. Structure annealed in 9 s, f = 44.6729. Structure annealed in 9 s, f = 27.2985. Structure annealed in 9 s, f = 30.5719. Structure annealed in 9 s, f = 43.0139. Structure annealed in 9 s, f = 23.5814. Structure annealed in 9 s, f = 28.4589. Structure annealed in 9 s, f = 24.2588. Structure annealed in 8 s, f = 24.1538. Structure annealed in 9 s, f = 44.6761. Structure annealed in 9 s, f = 27.8143. Structure annealed in 9 s, f = 30.6576. Structure annealed in 9 s, f = 34.0726. Structure annealed in 9 s, f = 46.3362. Structure annealed in 9 s, f = 33.9183. Structure annealed in 9 s, f = 27.1037. Structure annealed in 9 s, f = 29.7363. Structure annealed in 9 s, f = 39.0641. Structure annealed in 9 s, f = 27.6043. Structure annealed in 9 s, f = 27.0868. Structure annealed in 9 s, f = 41.0578. Structure annealed in 9 s, f = 31.5939. Structure annealed in 9 s, f = 30.6846. Structure annealed in 9 s, f = 31.9817. Structure annealed in 9 s, f = 42.3793. Structure annealed in 9 s, f = 26.4088. Structure annealed in 9 s, f = 45.3420. Structure annealed in 9 s, f = 35.7105. Structure annealed in 9 s, f = 25.9636. Structure annealed in 9 s, f = 26.2516. Structure annealed in 9 s, f = 44.7546. Structure annealed in 9 s, f = 30.6216. Structure annealed in 8 s, f = 23.3762. Structure annealed in 9 s, f = 22.3956. Structure annealed in 9 s, f = 25.0038. Structure annealed in 9 s, f = 41.1307. 100 structures finished in 113 s (1 s/structure). - CANDID:ANNEAL: overview cycle4 structures=20 cor 20 structures selected. Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 18.94 33 26.4 1.20 11 14.4 0.34 16 202.3 27.53 2 20.53 39 30.1 1.14 14 12.1 0.36 14 170.9 16.55 3 21.38 45 29.8 1.06 18 16.9 0.50 16 198.7 19.14 4 22.40 40 29.4 1.15 13 14.9 0.39 15 233.3 25.76 5 23.05 47 31.6 1.03 18 16.6 0.36 16 186.1 13.72 6 23.27 48 34.2 1.04 14 14.1 0.42 13 176.5 19.94 7 23.37 48 33.7 1.08 20 15.3 0.49 15 164.2 14.37 8 23.38 49 34.9 1.18 16 15.9 0.45 11 142.0 23.16 9 23.58 41 30.9 1.13 18 17.2 0.37 11 181.5 18.27 10 23.92 48 34.3 1.06 15 15.6 0.45 12 141.6 18.04 11 24.15 46 32.2 1.00 18 17.2 0.40 19 223.2 19.19 12 24.26 47 32.4 1.26 14 15.6 0.46 15 175.7 12.51 13 24.27 42 32.0 1.48 16 16.9 0.34 20 217.0 12.48 14 24.29 42 33.0 0.97 15 17.8 0.43 19 186.6 18.86 15 25.00 39 29.2 1.26 20 15.4 0.43 12 224.8 32.74 16 25.92 43 32.2 1.22 22 18.2 0.63 13 164.4 18.19 17 25.96 49 34.1 0.96 19 17.2 0.48 21 253.7 21.44 18 26.25 48 35.1 1.09 22 19.3 0.45 17 211.3 20.51 19 26.41 44 34.0 1.25 19 18.8 0.37 17 159.6 11.93 20 26.61 50 36.3 1.02 18 16.6 0.42 17 166.4 13.47 Ave 23.85 44 32.3 1.13 17 16.3 0.43 15 189.0 18.89 +/- 1.94 4 2.4 0.12 3 1.7 0.07 3 30.0 5.27 Min 18.94 33 26.4 0.96 11 12.1 0.34 11 141.6 11.93 Max 26.61 50 36.3 1.48 22 19.3 0.63 21 253.7 32.74 Overview file "cycle4.ovw" written. DG coordinate file "cycle4.cor" written, 20 conformers. =================== CANDID cycle 5 =================== - candid: ./init - init: read lib /s/src/cyana-1.0.6/lib/cyana.lib Library file "/s/src/cyana-1.0.6/lib/cyana.lib" read, 50 residue types. - init: read seq bc019267.seq Sequence file "bc019267.seq" read, 46 residues. - candid: read cor cycle4.cor DG coordinate file "cycle4.cor" read, 20 conformers. - candid: read upl cycle4.upl Distance constraint file "cycle4.upl" read, 498 upper limits, 784 assignments. - candid:loadlists: read prot bc019267.prot unknown=warn Chemical shift list "bc019267.prot" read, 463 chemical shifts. - candid:loadlists: read peaks n15no.peaks *** WARNING: Assignment of peak 1 not found in chemical shift list. *** WARNING: Assignment of peak 2 not found in chemical shift list. *** WARNING: Assignment of peak 3 not found in chemical shift list. *** WARNING: Assignment of peak 4 not found in chemical shift list. *** WARNING: Assignment of peak 5 not found in chemical shift list. *** WARNING: Assignment of peak 6 not found in chemical shift list. *** WARNING: Assignment of peak 7 not found in chemical shift list. *** WARNING: Assignment of peak 8 not found in chemical shift list. *** WARNING: Assignment of peak 9 not found in chemical shift list. *** WARNING: Assignment of peak 10 not found in chemical shift list. *** WARNING: Assignment of peak 11 not found in chemical shift list. *** WARNING: Assignment of peak 12 not found in chemical shift list. *** WARNING: Assignment of peak 13 not found in chemical shift list. *** WARNING: Assignment of peak 14 not found in chemical shift list. *** WARNING: Assignment of peak 15 not found in chemical shift list. *** WARNING: Assignment of peak 16 not found in chemical shift list. *** WARNING: Assignment of peak 17 not found in chemical shift list. *** WARNING: Assignment of peak 18 not found in chemical shift list. *** WARNING: Assignment of peak 19 not found in chemical shift list. *** WARNING: Assignment of peak 20 not found in chemical shift list. *** WARNING: Assignment of peak 21 not found in chemical shift list. *** WARNING: Assignment of peak 23 not found in chemical shift list. *** WARNING: Assignment of peak 24 not found in chemical shift list. *** WARNING: Assignment of peak 25 not found in chemical shift list. *** WARNING: Assignment of peak 26 not found in chemical shift list. *** WARNING: Assignment of peak 27 not found in chemical shift list. *** WARNING: Assignment of peak 28 not found in chemical shift list. *** WARNING: Assignment of peak 29 not found in chemical shift list. *** WARNING: Assignment of peak 30 not found in chemical shift list. *** WARNING: Assignment of peak 31 not found in chemical shift list. *** WARNING: Assignment of peak 39 not found in chemical shift list. *** WARNING: Assignment of peak 40 not found in chemical shift list. *** WARNING: Assignment of peak 41 not found in chemical shift list. *** WARNING: Assignment of peak 42 not found in chemical shift list. *** WARNING: Assignment of peak 43 not found in chemical shift list. *** WARNING: Assignment of peak 44 not found in chemical shift list. *** WARNING: Assignment of peak 45 not found in chemical shift list. *** WARNING: Assignment of peak 46 not found in chemical shift list. *** WARNING: Assignment of peak 47 not found in chemical shift list. *** WARNING: Assignment of peak 48 not found in chemical shift list. *** WARNING: Assignment of peak 49 not found in chemical shift list. *** WARNING: Assignment of peak 50 not found in chemical shift list. *** WARNING: Assignment of peak 51 not found in chemical shift list. *** WARNING: Assignment of peak 52 not found in chemical shift list. *** WARNING: Assignment of peak 53 not found in chemical shift list. *** WARNING: Assignment of peak 54 not found in chemical shift list. *** WARNING: Assignment of peak 55 not found in chemical shift list. *** WARNING: Assignment of peak 56 not found in chemical shift list. *** WARNING: Assignment of peak 57 not found in chemical shift list. *** WARNING: Assignment of peak 58 not found in chemical shift list. *** WARNING: Assignment of peak 59 not found in chemical shift list. *** WARNING: Assignment of peak 60 not found in chemical shift list. *** WARNING: Assignment of peak 61 not found in chemical shift list. *** WARNING: Assignment of peak 62 not found in chemical shift list. *** WARNING: Assignment of peak 63 not found in chemical shift list. *** WARNING: Assignment of peak 64 not found in chemical shift list. *** WARNING: Assignment of peak 65 not found in chemical shift list. *** WARNING: Assignment of peak 66 not found in chemical shift list. *** WARNING: Assignment of peak 67 not found in chemical shift list. *** WARNING: Assignment of peak 68 not found in chemical shift list. *** WARNING: Assignment of peak 69 not found in chemical shift list. *** WARNING: Assignment of peak 70 not found in chemical shift list. *** WARNING: Assignment of peak 71 not found in chemical shift list. *** WARNING: Assignment of peak 72 not found in chemical shift list. *** WARNING: Assignment of peak 73 not found in chemical shift list. *** WARNING: Assignment of peak 74 not found in chemical shift list. *** WARNING: Assignment of peak 75 not found in chemical shift list. *** WARNING: Assignment of peak 76 not found in chemical shift list. *** WARNING: Assignment of peak 77 not found in chemical shift list. *** WARNING: Assignment of peak 78 not found in chemical shift list. *** WARNING: Assignment of peak 79 not found in chemical shift list. *** WARNING: Assignment of peak 80 not found in chemical shift list. *** WARNING: Assignment of peak 81 not found in chemical shift list. *** WARNING: Assignment of peak 82 not found in chemical shift list. *** WARNING: Assignment of peak 83 not found in chemical shift list. *** WARNING: Assignment of peak 84 not found in chemical shift list. *** WARNING: Assignment of peak 85 not found in chemical shift list. *** WARNING: Assignment of peak 86 not found in chemical shift list. *** WARNING: Assignment of peak 87 not found in chemical shift list. *** WARNING: Assignment of peak 88 not found in chemical shift list. *** WARNING: Assignment of peak 89 not found in chemical shift list. *** WARNING: Assignment of peak 90 not found in chemical shift list. *** WARNING: Assignment of peak 91 not found in chemical shift list. *** WARNING: Assignment of peak 92 not found in chemical shift list. *** WARNING: Assignment of peak 93 not found in chemical shift list. *** WARNING: Assignment of peak 94 not found in chemical shift list. *** WARNING: Assignment of peak 95 not found in chemical shift list. *** WARNING: Assignment of peak 96 not found in chemical shift list. *** WARNING: Assignment of peak 98 not found in chemical shift list. *** WARNING: Assignment of peak 99 not found in chemical shift list. *** WARNING: Assignment of peak 100 not found in chemical shift list. *** WARNING: Assignment of peak 101 not found in chemical shift list. *** WARNING: Assignment of peak 102 not found in chemical shift list. *** WARNING: Assignment of peak 103 not found in chemical shift list. *** WARNING: Assignment of peak 106 not found in chemical shift list. *** WARNING: Assignment of peak 107 not found in chemical shift list. *** WARNING: Assignment of peak 108 not found in chemical shift list. *** WARNING: Assignment of peak 109 not found in chemical shift list. *** WARNING: Assignment of peak 110 not found in chemical shift list. *** WARNING: Assignment of peak 111 not found in chemical shift list. *** WARNING: Assignment of peak 112 not found in chemical shift list. *** WARNING: Assignment of peak 113 not found in chemical shift list. *** WARNING: Assignment of peak 114 not found in chemical shift list. *** WARNING: Assignment of peak 115 not found in chemical shift list. *** WARNING: Assignment of peak 116 not found in chemical shift list. *** WARNING: Assignment of peak 117 not found in chemical shift list. *** WARNING: Assignment of peak 118 not found in chemical shift list. *** WARNING: Assignment of peak 119 not found in chemical shift list. *** WARNING: Assignment of peak 121 not found in chemical shift list. *** WARNING: Assignment of peak 122 not found in chemical shift list. *** WARNING: Assignment of peak 123 not found in chemical shift list. *** WARNING: Assignment of peak 124 not found in chemical shift list. *** WARNING: Assignment of peak 125 not found in chemical shift list. *** WARNING: Assignment of peak 126 not found in chemical shift list. *** WARNING: Assignment of peak 127 not found in chemical shift list. *** WARNING: Assignment of peak 129 not found in chemical shift list. *** WARNING: Assignment of peak 130 not found in chemical shift list. *** WARNING: Assignment of peak 131 not found in chemical shift list. *** WARNING: Assignment of peak 132 not found in chemical shift list. *** WARNING: Assignment of peak 133 not found in chemical shift list. *** WARNING: Assignment of peak 134 not found in chemical shift list. *** WARNING: Assignment of peak 135 not found in chemical shift list. *** WARNING: Assignment of peak 136 not found in chemical shift list. *** WARNING: Assignment of peak 137 not found in chemical shift list. *** WARNING: Assignment of peak 138 not found in chemical shift list. *** WARNING: Assignment of peak 139 not found in chemical shift list. *** WARNING: Assignment of peak 140 not found in chemical shift list. *** WARNING: Assignment of peak 141 not found in chemical shift list. *** WARNING: Assignment of peak 142 not found in chemical shift list. *** WARNING: Assignment of peak 143 not found in chemical shift list. *** WARNING: Assignment of peak 144 not found in chemical shift list. *** WARNING: Assignment of peak 145 not found in chemical shift list. *** WARNING: Assignment of peak 146 not found in chemical shift list. *** WARNING: Assignment of peak 147 not found in chemical shift list. *** WARNING: Assignment of peak 148 not found in chemical shift list. *** WARNING: Assignment of peak 149 not found in chemical shift list. *** WARNING: Assignment of peak 150 not found in chemical shift list. *** WARNING: Assignment of peak 151 not found in chemical shift list. *** WARNING: Assignment of peak 152 not found in chemical shift list. *** WARNING: Assignment of peak 153 not found in chemical shift list. *** WARNING: Assignment of peak 154 not found in chemical shift list. *** WARNING: Assignment of peak 155 not found in chemical shift list. *** WARNING: Assignment of peak 157 not found in chemical shift list. *** WARNING: Assignment of peak 158 not found in chemical shift list. *** WARNING: Assignment of peak 159 not found in chemical shift list. *** WARNING: Assignment of peak 160 not found in chemical shift list. *** WARNING: Assignment of peak 161 not found in chemical shift list. *** WARNING: Assignment of peak 162 not found in chemical shift list. *** WARNING: Assignment of peak 163 not found in chemical shift list. *** WARNING: Assignment of peak 164 not found in chemical shift list. *** WARNING: Assignment of peak 165 not found in chemical shift list. *** WARNING: Assignment of peak 166 not found in chemical shift list. *** WARNING: Assignment of peak 167 not found in chemical shift list. *** WARNING: Assignment of peak 168 not found in chemical shift list. *** WARNING: Assignment of peak 170 not found in chemical shift list. *** WARNING: Assignment of peak 171 not found in chemical shift list. *** WARNING: Assignment of peak 172 not found in chemical shift list. *** WARNING: Assignment of peak 173 not found in chemical shift list. *** WARNING: Assignment of peak 174 not found in chemical shift list. *** WARNING: Assignment of peak 176 not found in chemical shift list. *** WARNING: Assignment of peak 177 not found in chemical shift list. *** WARNING: Assignment of peak 178 not found in chemical shift list. *** WARNING: Assignment of peak 180 not found in chemical shift list. *** WARNING: Assignment of peak 181 not found in chemical shift list. *** WARNING: Assignment of peak 182 not found in chemical shift list. *** WARNING: Assignment of peak 183 not found in chemical shift list. *** WARNING: Assignment of peak 184 not found in chemical shift list. *** WARNING: Assignment of peak 185 not found in chemical shift list. *** WARNING: Assignment of peak 186 not found in chemical shift list. *** WARNING: Assignment of peak 187 not found in chemical shift list. *** WARNING: Assignment of peak 188 not found in chemical shift list. *** WARNING: Assignment of peak 189 not found in chemical shift list. *** WARNING: Assignment of peak 191 not found in chemical shift list. *** WARNING: Assignment of peak 192 not found in chemical shift list. *** WARNING: Assignment of peak 193 not found in chemical shift list. *** WARNING: Assignment of peak 194 not found in chemical shift list. *** WARNING: Assignment of peak 196 not found in chemical shift list. *** WARNING: Assignment of peak 197 not found in chemical shift list. *** WARNING: Assignment of peak 199 not found in chemical shift list. *** WARNING: Assignment of peak 202 not found in chemical shift list. *** WARNING: Assignment of peak 203 not found in chemical shift list. *** WARNING: Assignment of peak 204 not found in chemical shift list. *** WARNING: Assignment of peak 205 not found in chemical shift list. *** WARNING: Assignment of peak 206 not found in chemical shift list. *** WARNING: Assignment of peak 207 not found in chemical shift list. *** WARNING: Assignment of peak 208 not found in chemical shift list. *** WARNING: Assignment of peak 209 not found in chemical shift list. *** WARNING: Assignment of peak 210 not found in chemical shift list. *** WARNING: Assignment of peak 211 not found in chemical shift list. *** WARNING: Assignment of peak 212 not found in chemical shift list. *** WARNING: Assignment of peak 213 not found in chemical shift list. *** WARNING: Assignment of peak 214 not found in chemical shift list. *** WARNING: Assignment of peak 216 not found in chemical shift list. *** WARNING: Assignment of peak 217 not found in chemical shift list. *** WARNING: Assignment of peak 218 not found in chemical shift list. *** WARNING: Assignment of peak 219 not found in chemical shift list. *** WARNING: Assignment of peak 220 not found in chemical shift list. *** WARNING: Assignment of peak 222 not found in chemical shift list. *** WARNING: Assignment of peak 223 not found in chemical shift list. *** WARNING: Assignment of peak 224 not found in chemical shift list. *** WARNING: Assignment of peak 225 not found in chemical shift list. *** WARNING: Assignment of peak 226 not found in chemical shift list. *** WARNING: Assignment of peak 227 not found in chemical shift list. *** WARNING: Assignment of peak 228 not found in chemical shift list. *** WARNING: Assignment of peak 229 not found in chemical shift list. *** WARNING: Assignment of peak 230 not found in chemical shift list. *** WARNING: Assignment of peak 231 not found in chemical shift list. *** WARNING: Assignment of peak 232 not found in chemical shift list. *** WARNING: Assignment of peak 233 not found in chemical shift list. *** WARNING: Assignment of peak 250 not found in chemical shift list. *** WARNING: Assignment of peak 251 not found in chemical shift list. *** WARNING: Assignment of peak 252 not found in chemical shift list. *** WARNING: Assignment of peak 253 not found in chemical shift list. *** WARNING: Assignment of peak 254 not found in chemical shift list. *** WARNING: Assignment of peak 255 not found in chemical shift list. *** WARNING: Assignment of peak 256 not found in chemical shift list. *** WARNING: Assignment of peak 257 not found in chemical shift list. *** WARNING: Assignment of peak 258 not found in chemical shift list. *** WARNING: Assignment of peak 259 not found in chemical shift list. *** WARNING: Assignment of peak 260 not found in chemical shift list. *** WARNING: Assignment of peak 261 not found in chemical shift list. *** WARNING: Assignment of peak 262 not found in chemical shift list. *** WARNING: Assignment of peak 263 not found in chemical shift list. *** WARNING: Assignment of peak 264 not found in chemical shift list. *** WARNING: Assignment of peak 265 not found in chemical shift list. *** WARNING: Assignment of peak 266 not found in chemical shift list. *** WARNING: Assignment of peak 267 not found in chemical shift list. *** WARNING: Assignment of peak 268 not found in chemical shift list. *** WARNING: Assignment of peak 269 not found in chemical shift list. *** WARNING: Assignment of peak 270 not found in chemical shift list. *** WARNING: Assignment of peak 278 not found in chemical shift list. *** WARNING: Assignment of peak 279 not found in chemical shift list. *** WARNING: Assignment of peak 280 not found in chemical shift list. *** WARNING: Assignment of peak 281 not found in chemical shift list. *** WARNING: Assignment of peak 282 not found in chemical shift list. *** WARNING: Assignment of peak 283 not found in chemical shift list. *** WARNING: Assignment of peak 284 not found in chemical shift list. *** WARNING: Assignment of peak 285 not found in chemical shift list. *** WARNING: Assignment of peak 286 not found in chemical shift list. *** WARNING: Assignment of peak 287 not found in chemical shift list. *** WARNING: Assignment of peak 288 not found in chemical shift list. *** WARNING: Assignment of peak 289 not found in chemical shift list. *** WARNING: Assignment of peak 290 not found in chemical shift list. *** WARNING: Assignment of peak 291 not found in chemical shift list. *** WARNING: Assignment of peak 292 not found in chemical shift list. *** WARNING: Assignment of peak 293 not found in chemical shift list. *** WARNING: Assignment of peak 294 not found in chemical shift list. *** WARNING: Assignment of peak 295 not found in chemical shift list. *** WARNING: Assignment of peak 296 not found in chemical shift list. *** WARNING: Assignment of peak 297 not found in chemical shift list. *** WARNING: Assignment of peak 298 not found in chemical shift list. *** WARNING: Assignment of peak 299 not found in chemical shift list. *** WARNING: Assignment of peak 300 not found in chemical shift list. *** WARNING: Assignment of peak 331 not found in chemical shift list. *** WARNING: Assignment of peak 335 not found in chemical shift list. *** WARNING: Assignment of peak 336 not found in chemical shift list. *** WARNING: Assignment of peak 337 not found in chemical shift list. *** WARNING: Assignment of peak 338 not found in chemical shift list. *** WARNING: Assignment of peak 340 not found in chemical shift list. *** WARNING: Assignment of peak 341 not found in chemical shift list. *** WARNING: Assignment of peak 342 not found in chemical shift list. *** WARNING: Assignment of peak 343 not found in chemical shift list. *** WARNING: Assignment of peak 345 not found in chemical shift list. *** WARNING: Assignment of peak 346 not found in chemical shift list. *** WARNING: Assignment of peak 347 not found in chemical shift list. *** WARNING: Assignment of peak 348 not found in chemical shift list. *** WARNING: Assignment of peak 349 not found in chemical shift list. *** WARNING: Assignment of peak 350 not found in chemical shift list. *** WARNING: Assignment of peak 351 not found in chemical shift list. *** WARNING: Assignment of peak 352 not found in chemical shift list. *** WARNING: Assignment of peak 353 not found in chemical shift list. *** WARNING: Assignment of peak 355 not found in chemical shift list. *** WARNING: Assignment of peak 356 not found in chemical shift list. *** WARNING: Assignment of peak 357 not found in chemical shift list. *** WARNING: Assignment of peak 358 not found in chemical shift list. *** WARNING: Assignment of peak 359 not found in chemical shift list. *** WARNING: Assignment of peak 360 not found in chemical shift list. *** WARNING: Assignment of peak 361 not found in chemical shift list. *** WARNING: Assignment of peak 362 not found in chemical shift list. *** WARNING: Assignment of peak 363 not found in chemical shift list. *** WARNING: Assignment of peak 364 not found in chemical shift list. *** WARNING: Assignment of peak 366 not found in chemical shift list. *** WARNING: Assignment of peak 367 not found in chemical shift list. *** WARNING: Assignment of peak 368 not found in chemical shift list. *** WARNING: Assignment of peak 371 not found in chemical shift list. *** WARNING: Assignment of peak 372 not found in chemical shift list. *** WARNING: Assignment of peak 373 not found in chemical shift list. *** WARNING: Assignment of peak 374 not found in chemical shift list. *** WARNING: Assignment of peak 375 not found in chemical shift list. *** WARNING: Assignment of peak 376 not found in chemical shift list. *** WARNING: Assignment of peak 377 not found in chemical shift list. *** WARNING: Assignment of peak 378 not found in chemical shift list. *** WARNING: Assignment of peak 379 not found in chemical shift list. *** WARNING: Assignment of peak 380 not found in chemical shift list. *** WARNING: Assignment of peak 381 not found in chemical shift list. *** WARNING: Assignment of peak 382 not found in chemical shift list. *** WARNING: Assignment of peak 383 not found in chemical shift list. *** WARNING: Assignment of peak 384 not found in chemical shift list. *** WARNING: Assignment of peak 385 not found in chemical shift list. *** WARNING: Assignment of peak 386 not found in chemical shift list. *** WARNING: Assignment of peak 388 not found in chemical shift list. *** WARNING: Assignment of peak 675 not found in chemical shift list. *** WARNING: Assignment of peak 676 not found in chemical shift list. *** WARNING: Assignment of peak 677 not found in chemical shift list. *** WARNING: Assignment of peak 678 not found in chemical shift list. *** WARNING: Assignment of peak 726 not found in chemical shift list. *** WARNING: Assignment of peak 728 not found in chemical shift list. *** WARNING: Assignment of peak 729 not found in chemical shift list. *** WARNING: Assignment of peak 730 not found in chemical shift list. *** WARNING: Assignment of peak 731 not found in chemical shift list. *** WARNING: Assignment of peak 732 not found in chemical shift list. *** WARNING: Assignment of peak 733 not found in chemical shift list. *** WARNING: Assignment of peak 734 not found in chemical shift list. *** WARNING: Assignment of peak 804 not found in chemical shift list. *** WARNING: Assignment of peak 805 not found in chemical shift list. *** WARNING: Assignment of peak 806 not found in chemical shift list. *** WARNING: Assignment of peak 807 not found in chemical shift list. *** WARNING: Assignment of peak 808 not found in chemical shift list. *** WARNING: Assignment of peak 809 not found in chemical shift list. *** WARNING: Assignment of peak 810 not found in chemical shift list. *** WARNING: Assignment of peak 889 not found in chemical shift list. *** WARNING: Assignment of peak 890 not found in chemical shift list. *** WARNING: Assignment of peak 891 not found in chemical shift list. *** WARNING: Assignment of peak 892 not found in chemical shift list. *** WARNING: Assignment of peak 910 not found in chemical shift list. *** WARNING: Assignment of peak 911 not found in chemical shift list. *** WARNING: Assignment of peak 912 not found in chemical shift list. *** WARNING: Assignment of peak 913 not found in chemical shift list. *** WARNING: Assignment of peak 914 not found in chemical shift list. *** WARNING: Assignment of peak 915 not found in chemical shift list. *** WARNING: Assignment of peak 916 not found in chemical shift list. *** WARNING: Assignment of peak 917 not found in chemical shift list. *** WARNING: Assignment of peak 918 not found in chemical shift list. *** WARNING: Assignment of peak 919 not found in chemical shift list. *** WARNING: Assignment of peak 939 not found in chemical shift list. *** WARNING: Assignment of peak 940 not found in chemical shift list. *** WARNING: Assignment of peak 941 not found in chemical shift list. *** WARNING: Assignment of peak 942 not found in chemical shift list. *** WARNING: Assignment of peak 943 not found in chemical shift list. *** WARNING: Assignment of peak 944 not found in chemical shift list. *** WARNING: Assignment of peak 972 not found in chemical shift list. *** WARNING: Assignment of peak 976 not found in chemical shift list. *** WARNING: Assignment of peak 978 not found in chemical shift list. *** WARNING: Assignment of peak 979 not found in chemical shift list. *** WARNING: Assignment of peak 980 not found in chemical shift list. *** WARNING: Assignment of peak 981 not found in chemical shift list. *** WARNING: Assignment of peak 982 not found in chemical shift list. *** WARNING: Assignment of peak 983 not found in chemical shift list. *** WARNING: Assignment of peak 984 not found in chemical shift list. *** WARNING: Assignment of peak 985 not found in chemical shift list. *** WARNING: Assignment of peak 989 not found in chemical shift list. *** WARNING: Assignment of peak 990 not found in chemical shift list. *** WARNING: Assignment of peak 991 not found in chemical shift list. *** WARNING: Assignment of peak 992 not found in chemical shift list. *** WARNING: Assignment of peak 993 not found in chemical shift list. *** WARNING: Assignment of peak 1503 not found in chemical shift list. *** WARNING: Assignment of peak 1504 not found in chemical shift list. *** WARNING: Assignment of peak 1505 not found in chemical shift list. *** WARNING: Assignment of peak 1516 not found in chemical shift list. *** WARNING: Assignment of peak 1517 not found in chemical shift list. Peak list "n15no.peaks" read, 1036 peaks, 0 assignments. - candid:loadlists: read prot bc019267.prot unknown=warn append Chemical shift list "bc019267.prot" read, 463 chemical shifts. - candid:loadlists: read peaks c13no.peaks append *** WARNING: Assignment of peak 11 not found in chemical shift list. *** WARNING: Assignment of peak 33 not found in chemical shift list. *** WARNING: Assignment of peak 34 not found in chemical shift list. *** WARNING: Assignment of peak 35 not found in chemical shift list. *** WARNING: Assignment of peak 37 not found in chemical shift list. *** WARNING: Assignment of peak 38 not found in chemical shift list. *** WARNING: Assignment of peak 42 not found in chemical shift list. *** WARNING: Assignment of peak 43 not found in chemical shift list. *** WARNING: Assignment of peak 44 not found in chemical shift list. *** WARNING: Assignment of peak 50 not found in chemical shift list. *** WARNING: Assignment of peak 51 not found in chemical shift list. *** WARNING: Assignment of peak 52 not found in chemical shift list. *** WARNING: Assignment of peak 58 not found in chemical shift list. *** WARNING: Assignment of peak 59 not found in chemical shift list. *** WARNING: Assignment of peak 60 not found in chemical shift list. *** WARNING: Assignment of peak 61 not found in chemical shift list. *** WARNING: Assignment of peak 70 not found in chemical shift list. *** WARNING: Assignment of peak 71 not found in chemical shift list. *** WARNING: Assignment of peak 73 not found in chemical shift list. *** WARNING: Assignment of peak 78 not found in chemical shift list. *** WARNING: Assignment of peak 79 not found in chemical shift list. *** WARNING: Assignment of peak 81 not found in chemical shift list. *** WARNING: Assignment of peak 83 not found in chemical shift list. *** WARNING: Assignment of peak 84 not found in chemical shift list. *** WARNING: Assignment of peak 92 not found in chemical shift list. *** WARNING: Assignment of peak 100 not found in chemical shift list. *** WARNING: Assignment of peak 101 not found in chemical shift list. *** WARNING: Assignment of peak 106 not found in chemical shift list. *** WARNING: Assignment of peak 107 not found in chemical shift list. *** WARNING: Assignment of peak 109 not found in chemical shift list. *** WARNING: Assignment of peak 112 not found in chemical shift list. *** WARNING: Assignment of peak 113 not found in chemical shift list. *** WARNING: Assignment of peak 114 not found in chemical shift list. *** WARNING: Assignment of peak 115 not found in chemical shift list. *** WARNING: Assignment of peak 117 not found in chemical shift list. *** WARNING: Assignment of peak 118 not found in chemical shift list. *** WARNING: Assignment of peak 120 not found in chemical shift list. *** WARNING: Assignment of peak 123 not found in chemical shift list. *** WARNING: Assignment of peak 124 not found in chemical shift list. *** WARNING: Assignment of peak 125 not found in chemical shift list. *** WARNING: Assignment of peak 126 not found in chemical shift list. *** WARNING: Assignment of peak 127 not found in chemical shift list. *** WARNING: Assignment of peak 132 not found in chemical shift list. *** WARNING: Assignment of peak 133 not found in chemical shift list. *** WARNING: Assignment of peak 134 not found in chemical shift list. *** WARNING: Assignment of peak 153 not found in chemical shift list. *** WARNING: Assignment of peak 155 not found in chemical shift list. *** WARNING: Assignment of peak 164 not found in chemical shift list. *** WARNING: Assignment of peak 166 not found in chemical shift list. *** WARNING: Assignment of peak 172 not found in chemical shift list. *** WARNING: Assignment of peak 175 not found in chemical shift list. *** WARNING: Assignment of peak 176 not found in chemical shift list. *** WARNING: Assignment of peak 177 not found in chemical shift list. *** WARNING: Assignment of peak 178 not found in chemical shift list. *** WARNING: Assignment of peak 198 not found in chemical shift list. *** WARNING: Assignment of peak 199 not found in chemical shift list. *** WARNING: Assignment of peak 200 not found in chemical shift list. *** WARNING: Assignment of peak 209 not found in chemical shift list. *** WARNING: Assignment of peak 211 not found in chemical shift list. *** WARNING: Assignment of peak 212 not found in chemical shift list. *** WARNING: Assignment of peak 213 not found in chemical shift list. *** WARNING: Assignment of peak 214 not found in chemical shift list. *** WARNING: Assignment of peak 215 not found in chemical shift list. *** WARNING: Assignment of peak 230 not found in chemical shift list. *** WARNING: Assignment of peak 231 not found in chemical shift list. *** WARNING: Assignment of peak 232 not found in chemical shift list. *** WARNING: Assignment of peak 233 not found in chemical shift list. *** WARNING: Assignment of peak 234 not found in chemical shift list. *** WARNING: Assignment of peak 236 not found in chemical shift list. *** WARNING: Assignment of peak 237 not found in chemical shift list. *** WARNING: Assignment of peak 238 not found in chemical shift list. *** WARNING: Assignment of peak 249 not found in chemical shift list. *** WARNING: Assignment of peak 251 not found in chemical shift list. *** WARNING: Assignment of peak 252 not found in chemical shift list. *** WARNING: Assignment of peak 260 not found in chemical shift list. *** WARNING: Assignment of peak 262 not found in chemical shift list. *** WARNING: Assignment of peak 263 not found in chemical shift list. *** WARNING: Assignment of peak 264 not found in chemical shift list. *** WARNING: Assignment of peak 265 not found in chemical shift list. *** WARNING: Assignment of peak 267 not found in chemical shift list. *** WARNING: Assignment of peak 274 not found in chemical shift list. *** WARNING: Assignment of peak 275 not found in chemical shift list. *** WARNING: Assignment of peak 276 not found in chemical shift list. *** WARNING: Assignment of peak 277 not found in chemical shift list. *** WARNING: Assignment of peak 278 not found in chemical shift list. *** WARNING: Assignment of peak 279 not found in chemical shift list. *** WARNING: Assignment of peak 280 not found in chemical shift list. *** WARNING: Assignment of peak 285 not found in chemical shift list. *** WARNING: Assignment of peak 286 not found in chemical shift list. *** WARNING: Assignment of peak 287 not found in chemical shift list. *** WARNING: Assignment of peak 288 not found in chemical shift list. *** WARNING: Assignment of peak 298 not found in chemical shift list. *** WARNING: Assignment of peak 299 not found in chemical shift list. *** WARNING: Assignment of peak 301 not found in chemical shift list. *** WARNING: Assignment of peak 302 not found in chemical shift list. *** WARNING: Assignment of peak 303 not found in chemical shift list. *** WARNING: Assignment of peak 304 not found in chemical shift list. *** WARNING: Assignment of peak 305 not found in chemical shift list. *** WARNING: Assignment of peak 306 not found in chemical shift list. *** WARNING: Assignment of peak 307 not found in chemical shift list. *** WARNING: Assignment of peak 308 not found in chemical shift list. *** WARNING: Assignment of peak 310 not found in chemical shift list. *** WARNING: Assignment of peak 320 not found in chemical shift list. *** WARNING: Assignment of peak 321 not found in chemical shift list. *** WARNING: Assignment of peak 322 not found in chemical shift list. *** WARNING: Assignment of peak 324 not found in chemical shift list. *** WARNING: Assignment of peak 334 not found in chemical shift list. *** WARNING: Assignment of peak 345 not found in chemical shift list. *** WARNING: Assignment of peak 349 not found in chemical shift list. *** WARNING: Assignment of peak 353 not found in chemical shift list. *** WARNING: Assignment of peak 355 not found in chemical shift list. *** WARNING: Assignment of peak 357 not found in chemical shift list. *** WARNING: Assignment of peak 358 not found in chemical shift list. *** WARNING: Assignment of peak 359 not found in chemical shift list. *** WARNING: Assignment of peak 360 not found in chemical shift list. *** WARNING: Assignment of peak 361 not found in chemical shift list. *** WARNING: Assignment of peak 364 not found in chemical shift list. *** WARNING: Assignment of peak 365 not found in chemical shift list. *** WARNING: Assignment of peak 366 not found in chemical shift list. *** WARNING: Assignment of peak 368 not found in chemical shift list. *** WARNING: Assignment of peak 372 not found in chemical shift list. *** WARNING: Assignment of peak 373 not found in chemical shift list. *** WARNING: Assignment of peak 380 not found in chemical shift list. *** WARNING: Assignment of peak 384 not found in chemical shift list. *** WARNING: Assignment of peak 385 not found in chemical shift list. *** WARNING: Assignment of peak 389 not found in chemical shift list. *** WARNING: Assignment of peak 390 not found in chemical shift list. *** WARNING: Assignment of peak 391 not found in chemical shift list. *** WARNING: Assignment of peak 392 not found in chemical shift list. *** WARNING: Assignment of peak 393 not found in chemical shift list. *** WARNING: Assignment of peak 398 not found in chemical shift list. *** WARNING: Assignment of peak 399 not found in chemical shift list. *** WARNING: Assignment of peak 400 not found in chemical shift list. *** WARNING: Assignment of peak 401 not found in chemical shift list. *** WARNING: Assignment of peak 404 not found in chemical shift list. *** WARNING: Assignment of peak 407 not found in chemical shift list. *** WARNING: Assignment of peak 408 not found in chemical shift list. *** WARNING: Assignment of peak 409 not found in chemical shift list. *** WARNING: Assignment of peak 410 not found in chemical shift list. *** WARNING: Assignment of peak 411 not found in chemical shift list. *** WARNING: Assignment of peak 413 not found in chemical shift list. *** WARNING: Assignment of peak 414 not found in chemical shift list. *** WARNING: Assignment of peak 415 not found in chemical shift list. *** WARNING: Assignment of peak 416 not found in chemical shift list. *** WARNING: Assignment of peak 417 not found in chemical shift list. *** WARNING: Assignment of peak 431 not found in chemical shift list. *** WARNING: Assignment of peak 435 not found in chemical shift list. *** WARNING: Assignment of peak 439 not found in chemical shift list. *** WARNING: Assignment of peak 440 not found in chemical shift list. *** WARNING: Assignment of peak 441 not found in chemical shift list. *** WARNING: Assignment of peak 444 not found in chemical shift list. *** WARNING: Assignment of peak 449 not found in chemical shift list. *** WARNING: Assignment of peak 453 not found in chemical shift list. *** WARNING: Assignment of peak 454 not found in chemical shift list. *** WARNING: Assignment of peak 455 not found in chemical shift list. *** WARNING: Assignment of peak 456 not found in chemical shift list. *** WARNING: Assignment of peak 457 not found in chemical shift list. *** WARNING: Assignment of peak 461 not found in chemical shift list. *** WARNING: Assignment of peak 463 not found in chemical shift list. *** WARNING: Assignment of peak 467 not found in chemical shift list. *** WARNING: Assignment of peak 475 not found in chemical shift list. *** WARNING: Assignment of peak 476 not found in chemical shift list. *** WARNING: Assignment of peak 477 not found in chemical shift list. *** WARNING: Assignment of peak 490 not found in chemical shift list. *** WARNING: Assignment of peak 493 not found in chemical shift list. *** WARNING: Assignment of peak 501 not found in chemical shift list. *** WARNING: Assignment of peak 510 not found in chemical shift list. *** WARNING: Assignment of peak 511 not found in chemical shift list. *** WARNING: Assignment of peak 512 not found in chemical shift list. *** WARNING: Assignment of peak 513 not found in chemical shift list. *** WARNING: Assignment of peak 514 not found in chemical shift list. *** WARNING: Assignment of peak 517 not found in chemical shift list. *** WARNING: Assignment of peak 519 not found in chemical shift list. *** WARNING: Assignment of peak 527 not found in chemical shift list. *** WARNING: Assignment of peak 541 not found in chemical shift list. *** WARNING: Assignment of peak 552 not found in chemical shift list. *** WARNING: Assignment of peak 553 not found in chemical shift list. *** WARNING: Assignment of peak 554 not found in chemical shift list. *** WARNING: Assignment of peak 560 not found in chemical shift list. *** WARNING: Assignment of peak 561 not found in chemical shift list. *** WARNING: Assignment of peak 562 not found in chemical shift list. *** WARNING: Assignment of peak 563 not found in chemical shift list. *** WARNING: Assignment of peak 564 not found in chemical shift list. *** WARNING: Assignment of peak 565 not found in chemical shift list. *** WARNING: Assignment of peak 567 not found in chemical shift list. *** WARNING: Assignment of peak 568 not found in chemical shift list. *** WARNING: Assignment of peak 569 not found in chemical shift list. *** WARNING: Assignment of peak 570 not found in chemical shift list. *** WARNING: Assignment of peak 571 not found in chemical shift list. *** WARNING: Assignment of peak 572 not found in chemical shift list. *** WARNING: Assignment of peak 573 not found in chemical shift list. *** WARNING: Assignment of peak 574 not found in chemical shift list. *** WARNING: Assignment of peak 576 not found in chemical shift list. *** WARNING: Assignment of peak 578 not found in chemical shift list. *** WARNING: Assignment of peak 579 not found in chemical shift list. *** WARNING: Assignment of peak 580 not found in chemical shift list. *** WARNING: Assignment of peak 581 not found in chemical shift list. *** WARNING: Assignment of peak 588 not found in chemical shift list. *** WARNING: Assignment of peak 590 not found in chemical shift list. *** WARNING: Assignment of peak 591 not found in chemical shift list. *** WARNING: Assignment of peak 592 not found in chemical shift list. *** WARNING: Assignment of peak 593 not found in chemical shift list. *** WARNING: Assignment of peak 595 not found in chemical shift list. *** WARNING: Assignment of peak 597 not found in chemical shift list. *** WARNING: Assignment of peak 600 not found in chemical shift list. *** WARNING: Assignment of peak 603 not found in chemical shift list. *** WARNING: Assignment of peak 605 not found in chemical shift list. *** WARNING: Assignment of peak 606 not found in chemical shift list. *** WARNING: Assignment of peak 607 not found in chemical shift list. *** WARNING: Assignment of peak 609 not found in chemical shift list. *** WARNING: Assignment of peak 611 not found in chemical shift list. *** WARNING: Assignment of peak 613 not found in chemical shift list. *** WARNING: Assignment of peak 614 not found in chemical shift list. *** WARNING: Assignment of peak 615 not found in chemical shift list. *** WARNING: Assignment of peak 618 not found in chemical shift list. *** WARNING: Assignment of peak 619 not found in chemical shift list. *** WARNING: Assignment of peak 620 not found in chemical shift list. *** WARNING: Assignment of peak 621 not found in chemical shift list. *** WARNING: Assignment of peak 622 not found in chemical shift list. *** WARNING: Assignment of peak 623 not found in chemical shift list. *** WARNING: Assignment of peak 624 not found in chemical shift list. *** WARNING: Assignment of peak 627 not found in chemical shift list. *** WARNING: Assignment of peak 628 not found in chemical shift list. *** WARNING: Assignment of peak 629 not found in chemical shift list. *** WARNING: Assignment of peak 630 not found in chemical shift list. *** WARNING: Assignment of peak 631 not found in chemical shift list. *** WARNING: Assignment of peak 632 not found in chemical shift list. *** WARNING: Assignment of peak 633 not found in chemical shift list. *** WARNING: Assignment of peak 635 not found in chemical shift list. *** WARNING: Assignment of peak 637 not found in chemical shift list. *** WARNING: Assignment of peak 638 not found in chemical shift list. *** WARNING: Assignment of peak 641 not found in chemical shift list. *** WARNING: Assignment of peak 643 not found in chemical shift list. *** WARNING: Assignment of peak 644 not found in chemical shift list. *** WARNING: Assignment of peak 647 not found in chemical shift list. *** WARNING: Assignment of peak 648 not found in chemical shift list. *** WARNING: Assignment of peak 649 not found in chemical shift list. *** WARNING: Assignment of peak 650 not found in chemical shift list. *** WARNING: Assignment of peak 652 not found in chemical shift list. *** WARNING: Assignment of peak 653 not found in chemical shift list. *** WARNING: Assignment of peak 656 not found in chemical shift list. *** WARNING: Assignment of peak 661 not found in chemical shift list. *** WARNING: Assignment of peak 662 not found in chemical shift list. *** WARNING: Assignment of peak 663 not found in chemical shift list. *** WARNING: Assignment of peak 664 not found in chemical shift list. *** WARNING: Assignment of peak 667 not found in chemical shift list. *** WARNING: Assignment of peak 668 not found in chemical shift list. *** WARNING: Assignment of peak 669 not found in chemical shift list. *** WARNING: Assignment of peak 671 not found in chemical shift list. *** WARNING: Assignment of peak 672 not found in chemical shift list. *** WARNING: Assignment of peak 673 not found in chemical shift list. *** WARNING: Assignment of peak 678 not found in chemical shift list. *** WARNING: Assignment of peak 681 not found in chemical shift list. *** WARNING: Assignment of peak 682 not found in chemical shift list. *** WARNING: Assignment of peak 683 not found in chemical shift list. *** WARNING: Assignment of peak 684 not found in chemical shift list. *** WARNING: Assignment of peak 685 not found in chemical shift list. *** WARNING: Assignment of peak 687 not found in chemical shift list. *** WARNING: Assignment of peak 697 not found in chemical shift list. *** WARNING: Assignment of peak 698 not found in chemical shift list. *** WARNING: Assignment of peak 699 not found in chemical shift list. *** WARNING: Assignment of peak 700 not found in chemical shift list. *** WARNING: Assignment of peak 701 not found in chemical shift list. *** WARNING: Assignment of peak 702 not found in chemical shift list. *** WARNING: Assignment of peak 703 not found in chemical shift list. *** WARNING: Assignment of peak 704 not found in chemical shift list. *** WARNING: Assignment of peak 705 not found in chemical shift list. *** WARNING: Assignment of peak 706 not found in chemical shift list. *** WARNING: Assignment of peak 707 not found in chemical shift list. *** WARNING: Assignment of peak 708 not found in chemical shift list. *** WARNING: Assignment of peak 710 not found in chemical shift list. *** WARNING: Assignment of peak 715 not found in chemical shift list. *** WARNING: Assignment of peak 721 not found in chemical shift list. *** WARNING: Assignment of peak 722 not found in chemical shift list. *** WARNING: Assignment of peak 727 not found in chemical shift list. *** WARNING: Assignment of peak 734 not found in chemical shift list. *** WARNING: Assignment of peak 739 not found in chemical shift list. *** WARNING: Assignment of peak 740 not found in chemical shift list. *** WARNING: Assignment of peak 741 not found in chemical shift list. *** WARNING: Assignment of peak 748 not found in chemical shift list. *** WARNING: Assignment of peak 757 not found in chemical shift list. *** WARNING: Assignment of peak 758 not found in chemical shift list. *** WARNING: Assignment of peak 759 not found in chemical shift list. *** WARNING: Assignment of peak 760 not found in chemical shift list. *** WARNING: Assignment of peak 761 not found in chemical shift list. *** WARNING: Assignment of peak 762 not found in chemical shift list. *** WARNING: Assignment of peak 763 not found in chemical shift list. *** WARNING: Assignment of peak 764 not found in chemical shift list. *** WARNING: Assignment of peak 765 not found in chemical shift list. *** WARNING: Assignment of peak 767 not found in chemical shift list. *** WARNING: Assignment of peak 775 not found in chemical shift list. *** WARNING: Assignment of peak 776 not found in chemical shift list. *** WARNING: Assignment of peak 777 not found in chemical shift list. *** WARNING: Assignment of peak 778 not found in chemical shift list. *** WARNING: Assignment of peak 782 not found in chemical shift list. *** WARNING: Assignment of peak 783 not found in chemical shift list. *** WARNING: Assignment of peak 784 not found in chemical shift list. *** WARNING: Assignment of peak 785 not found in chemical shift list. *** WARNING: Assignment of peak 791 not found in chemical shift list. *** WARNING: Assignment of peak 792 not found in chemical shift list. *** WARNING: Assignment of peak 793 not found in chemical shift list. *** WARNING: Assignment of peak 794 not found in chemical shift list. *** WARNING: Assignment of peak 797 not found in chemical shift list. *** WARNING: Assignment of peak 798 not found in chemical shift list. *** WARNING: Assignment of peak 799 not found in chemical shift list. *** WARNING: Assignment of peak 800 not found in chemical shift list. *** WARNING: Assignment of peak 801 not found in chemical shift list. *** WARNING: Assignment of peak 802 not found in chemical shift list. *** WARNING: Assignment of peak 803 not found in chemical shift list. *** WARNING: Assignment of peak 804 not found in chemical shift list. *** WARNING: Assignment of peak 805 not found in chemical shift list. *** WARNING: Assignment of peak 822 not found in chemical shift list. *** WARNING: Assignment of peak 858 not found in chemical shift list. *** WARNING: Assignment of peak 860 not found in chemical shift list. *** WARNING: Assignment of peak 861 not found in chemical shift list. *** WARNING: Assignment of peak 862 not found in chemical shift list. *** WARNING: Assignment of peak 864 not found in chemical shift list. *** WARNING: Assignment of peak 865 not found in chemical shift list. *** WARNING: Assignment of peak 867 not found in chemical shift list. *** WARNING: Assignment of peak 870 not found in chemical shift list. *** WARNING: Assignment of peak 871 not found in chemical shift list. *** WARNING: Assignment of peak 879 not found in chemical shift list. *** WARNING: Assignment of peak 880 not found in chemical shift list. *** WARNING: Assignment of peak 882 not found in chemical shift list. *** WARNING: Assignment of peak 883 not found in chemical shift list. *** WARNING: Assignment of peak 885 not found in chemical shift list. *** WARNING: Assignment of peak 906 not found in chemical shift list. *** WARNING: Assignment of peak 907 not found in chemical shift list. *** WARNING: Assignment of peak 908 not found in chemical shift list. *** WARNING: Assignment of peak 909 not found in chemical shift list. *** WARNING: Assignment of peak 910 not found in chemical shift list. *** WARNING: Assignment of peak 922 not found in chemical shift list. *** WARNING: Assignment of peak 926 not found in chemical shift list. *** WARNING: Assignment of peak 929 not found in chemical shift list. *** WARNING: Assignment of peak 930 not found in chemical shift list. *** WARNING: Assignment of peak 943 not found in chemical shift list. *** WARNING: Assignment of peak 950 not found in chemical shift list. *** WARNING: Assignment of peak 954 not found in chemical shift list. *** WARNING: Assignment of peak 968 not found in chemical shift list. *** WARNING: Assignment of peak 972 not found in chemical shift list. *** WARNING: Assignment of peak 973 not found in chemical shift list. *** WARNING: Assignment of peak 980 not found in chemical shift list. *** WARNING: Assignment of peak 981 not found in chemical shift list. *** WARNING: Assignment of peak 982 not found in chemical shift list. *** WARNING: Assignment of peak 983 not found in chemical shift list. *** WARNING: Assignment of peak 984 not found in chemical shift list. *** WARNING: Assignment of peak 1005 not found in chemical shift list. *** WARNING: Assignment of peak 1007 not found in chemical shift list. *** WARNING: Assignment of peak 1008 not found in chemical shift list. *** WARNING: Assignment of peak 1010 not found in chemical shift list. *** WARNING: Assignment of peak 1011 not found in chemical shift list. *** WARNING: Assignment of peak 1014 not found in chemical shift list. *** WARNING: Assignment of peak 1015 not found in chemical shift list. *** WARNING: Assignment of peak 1022 not found in chemical shift list. *** WARNING: Assignment of peak 1023 not found in chemical shift list. *** WARNING: Assignment of peak 1089 not found in chemical shift list. *** WARNING: Assignment of peak 1090 not found in chemical shift list. *** WARNING: Assignment of peak 1135 not found in chemical shift list. *** WARNING: Assignment of peak 1136 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 1137. *** WARNING: Assignment of peak 1138 not found in chemical shift list. *** WARNING: Assignment of peak 1176 not found in chemical shift list. *** WARNING: Assignment of peak 1177 not found in chemical shift list. *** WARNING: Assignment of peak 1178 not found in chemical shift list. *** WARNING: Assignment of peak 1179 not found in chemical shift list. *** WARNING: Assignment of peak 1180 not found in chemical shift list. *** WARNING: Assignment of peak 1181 not found in chemical shift list. *** WARNING: Assignment of peak 1182 not found in chemical shift list. *** WARNING: Assignment of peak 1183 not found in chemical shift list. *** WARNING: Assignment of peak 1184 not found in chemical shift list. *** WARNING: Assignment of peak 1185 not found in chemical shift list. *** WARNING: Assignment of peak 1186 not found in chemical shift list. *** WARNING: Assignment of peak 1187 not found in chemical shift list. *** WARNING: Assignment of peak 1188 not found in chemical shift list. *** WARNING: Assignment of peak 1243 not found in chemical shift list. *** WARNING: Assignment of peak 1244 not found in chemical shift list. *** WARNING: Assignment of peak 1245 not found in chemical shift list. *** WARNING: Assignment of peak 1246 not found in chemical shift list. *** WARNING: Assignment of peak 1247 not found in chemical shift list. *** WARNING: Assignment of peak 1248 not found in chemical shift list. *** WARNING: Assignment of peak 1249 not found in chemical shift list. *** WARNING: Assignment of peak 1250 not found in chemical shift list. *** WARNING: Assignment of peak 1251 not found in chemical shift list. *** WARNING: Assignment of peak 1283 not found in chemical shift list. *** WARNING: Assignment of peak 1284 not found in chemical shift list. *** WARNING: Assignment of peak 1285 not found in chemical shift list. *** WARNING: Assignment of peak 1477 not found in chemical shift list. *** WARNING: Assignment of peak 1499 not found in chemical shift list. *** WARNING: Assignment of peak 1500 not found in chemical shift list. *** WARNING: Assignment of peak 1501 not found in chemical shift list. *** WARNING: Assignment of peak 1502 not found in chemical shift list. *** WARNING: Assignment of peak 1503 not found in chemical shift list. *** WARNING: Assignment of peak 1531 not found in chemical shift list. *** WARNING: Assignment of peak 1534 not found in chemical shift list. *** WARNING: Assignment of peak 1535 not found in chemical shift list. *** WARNING: Assignment of peak 1536 not found in chemical shift list. *** WARNING: Assignment of peak 1537 not found in chemical shift list. *** WARNING: Assignment of peak 1538 not found in chemical shift list. *** WARNING: Assignment of peak 1595 not found in chemical shift list. *** WARNING: Assignment of peak 1596 not found in chemical shift list. *** WARNING: Assignment of peak 1631 not found in chemical shift list. *** WARNING: Assignment of peak 1632 not found in chemical shift list. *** WARNING: Assignment of peak 1633 not found in chemical shift list. *** WARNING: Assignment of peak 1634 not found in chemical shift list. *** WARNING: Assignment of peak 1635 not found in chemical shift list. *** WARNING: Assignment of peak 1636 not found in chemical shift list. *** WARNING: Assignment of peak 1667 not found in chemical shift list. *** WARNING: Assignment of peak 1668 not found in chemical shift list. *** WARNING: Assignment of peak 1669 not found in chemical shift list. *** WARNING: Assignment of peak 1670 not found in chemical shift list. *** WARNING: Assignment of peak 1687 not found in chemical shift list. *** WARNING: Assignment of peak 1688 not found in chemical shift list. *** WARNING: Assignment of peak 1689 not found in chemical shift list. *** WARNING: Assignment of peak 1690 not found in chemical shift list. *** WARNING: Assignment of peak 1691 not found in chemical shift list. *** WARNING: Assignment of peak 1692 not found in chemical shift list. *** WARNING: Assignment of peak 1693 not found in chemical shift list. *** WARNING: Assignment of peak 1694 not found in chemical shift list. *** WARNING: Assignment of peak 1727 not found in chemical shift list. *** WARNING: Assignment of peak 1728 not found in chemical shift list. *** WARNING: Assignment of peak 1765 not found in chemical shift list. *** WARNING: Assignment of peak 1817 not found in chemical shift list. *** WARNING: Assignment of peak 1818 not found in chemical shift list. Peak list "c13no.peaks" read, 1508 peaks, 447 assignments. - candid:loadlists: peaks set volume=abs(volume) Volume of 2544 peaks set. - candid:loadlists: peaks select none 0 of 2544 peaks, 0 of 2544 assignments selected. - candid:loadlists: peak unassign "! / **" Assignment of 2544 peaks deleted. - candid:loadlists: peaks select "! *, *" 2544 of 2544 peaks, 2544 of 2544 assignments selected. - candid: assign gamma=0.5 ambiguity=20 support=0.02..10.0 transposed=1.0 observa ble=1.0 structure=0.4 smooth=1.0 volume=0.025 rsupport=0.5 tsupport=0.75 qu ality=0.2 Peaks: selected : 1036 with diagonal assignment : 56 without assignment possibility : 477 with one assignment possibility : 78 with multiple assignment possibilities : 425 with given assignment possibilities : 0 with unique volume contribution : 354 with multiple volume contributions : 149 eliminated by violation filter : 0 Peaks: selected : 1036 without assignment : 525 with assignment : 511 with unique assignment : 380 with multiple assignment : 131 with reference assignment : 0 with identical reference assignment : 0 with compatible reference assignment : 0 with incompatible reference assignment : 0 with additional reference assignment : 0 with additional assignment : 511 Atoms with eliminated volume contribution > 2.5: HN GLY 47 3.0 HN ARG+ 52 3.0 HN ALA 55 3.0 HN ILE 61 3.0 HN LYS+ 67 2.9 HN HIS 75 3.0 HN GLU- 85 4.0 Peaks: selected : 1508 with diagonal assignment : 146 without assignment possibility : 785 with one assignment possibility : 61 with multiple assignment possibilities : 516 with given assignment possibilities : 0 with unique volume contribution : 405 with multiple volume contributions : 172 eliminated by violation filter : 0 Peaks: selected : 1508 without assignment : 839 with assignment : 669 with unique assignment : 498 with multiple assignment : 171 with reference assignment : 447 with identical reference assignment : 259 with compatible reference assignment : 66 with incompatible reference assignment : 32 with additional reference assignment : 90 with additional assignment : 312 Atoms with eliminated volume contribution > 2.5: HB3 PRO 46 4.0 HG3 PRO 46 3.0 QB ALA 55 3.0 HB2 PHE 60 4.2 QG2 THR 64 6.0 HA ASN 65 3.1 HB3 ASN 65 5.0 HA ASP- 74 2.7 HB VAL 84 3.0 - candid: peaks select " ** list=1" 1036 of 2544 peaks, 1198 of 2951 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 3.96E+07 set for 873 atoms. - candid: peaks select " ** list=2" 1508 of 2544 peaks, 1753 of 2951 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 1.79E+07 set for 873 atoms. - candid: peaks unassign ** Assignment of 2951 peaks deleted. - candid: peaks select ** 2544 of 2544 peaks, 2544 of 2544 assignments selected. - candid: peaks select " ** list=1" 1036 of 2544 peaks, 1168 of 2904 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 2.02E+07 set for 873 atoms. - candid: peaks calibrate " ** list=1" 413 upper limits added, 0/15 at lower/upper bound, average 4.48 A. - candid: write upl n15no-cycle5.upl Distance constraint file "n15no-cycle5.upl" written, 413 upper limits, 542 assignments. - candid: caltab Distance constraints: -2.99 A: 7 1.7% 3.00-3.99 A: 78 18.9% 4.00-4.99 A: 244 59.1% 5.00-5.99 A: 84 20.3% 6.00- A: 0 0.0% All: 413 100.0% - candid: peaks select " ** list=2" 1508 of 2544 peaks, 1736 of 2904 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 1.03E+07 set for 873 atoms. - candid: peaks calibrate " ** list=2" 487 upper limits added, 2/25 at lower/upper bound, average 4.21 A. - candid: write upl c13no-cycle5.upl Distance constraint file "c13no-cycle5.upl" written, 487 upper limits, 654 assignments. - candid: caltab Distance constraints: -2.99 A: 28 5.7% 3.00-3.99 A: 160 32.9% 4.00-4.99 A: 220 45.2% 5.00-5.99 A: 79 16.2% 6.00- A: 0 0.0% All: 487 100.0% - candid: distance delete 654 distance constraints deleted. - candid: read upl n15no-cycle5.upl append Distance constraint file "n15no-cycle5.upl" read, 413 upper limits, 542 assignments. - candid: read upl c13no-cycle5.upl append Distance constraint file "c13no-cycle5.upl" read, 487 upper limits, 654 assignments. - candid: distance unique 171 duplicate distance constraints deleted. - candid: distance multiple 265 distance constraints deleted. - candid: write upl cycle5.upl Distance constraint file "cycle5.upl" written, 464 upper limits, 656 assignments. - candid: caltab Distance constraints: -2.99 A: 14 3.0% 3.00-3.99 A: 88 19.0% 4.00-4.99 A: 241 51.9% 5.00-5.99 A: 121 26.1% 6.00- A: 0 0.0% All: 464 100.0% - CANDID:ANNEAL: ./init - init: read lib /s/src/cyana-1.0.6/lib/cyana.lib Library file "/s/src/cyana-1.0.6/lib/cyana.lib" read, 50 residue types. - init: read seq bc019267.seq Sequence file "bc019267.seq" read, 46 residues. - CANDID:ANNEAL: read upl cycle5.upl Distance constraint file "cycle5.upl" read, 464 upper limits, 656 assignments. - CANDID:ANNEAL: read aco bc019267.aco Angle constraint file "bc019267.aco" read, 55 constraints for 55 angles. - CANDID:ANNEAL: calc_all structures=n steps=10000 100 structures selected. 100 random structures created (seed 24827). Structure annealed in 8 s, f = 25.6320. Structure annealed in 8 s, f = 12.5178. Structure annealed in 8 s, f = 13.7212. Structure annealed in 8 s, f = 19.6280. Structure annealed in 8 s, f = 25.9515. Structure annealed in 8 s, f = 9.67231. Structure annealed in 8 s, f = 9.07051. Structure annealed in 8 s, f = 17.0596. Structure annealed in 8 s, f = 11.0668. Structure annealed in 8 s, f = 17.0534. Structure annealed in 8 s, f = 16.5897. Structure annealed in 8 s, f = 32.1763. Structure annealed in 8 s, f = 20.0960. Structure annealed in 8 s, f = 11.5706. Structure annealed in 8 s, f = 23.9939. Structure annealed in 9 s, f = 22.9518. Structure annealed in 8 s, f = 24.8009. Structure annealed in 8 s, f = 36.1742. Structure annealed in 8 s, f = 14.0245. Structure annealed in 8 s, f = 23.9938. Structure annealed in 8 s, f = 14.7861. Structure annealed in 8 s, f = 10.7566. Structure annealed in 8 s, f = 13.1221. Structure annealed in 8 s, f = 17.1933. Structure annealed in 8 s, f = 12.4682. Structure annealed in 8 s, f = 12.7488. Structure annealed in 8 s, f = 30.8960. Structure annealed in 8 s, f = 21.3140. Structure annealed in 8 s, f = 21.9734. Structure annealed in 8 s, f = 25.1853. Structure annealed in 8 s, f = 17.9129. Structure annealed in 8 s, f = 13.7263. Structure annealed in 8 s, f = 10.6743. Structure annealed in 8 s, f = 22.6891. Structure annealed in 8 s, f = 11.4178. Structure annealed in 8 s, f = 9.94475. Structure annealed in 8 s, f = 13.2570. Structure annealed in 8 s, f = 12.2051. Structure annealed in 8 s, f = 25.7609. Structure annealed in 8 s, f = 9.97690. Structure annealed in 8 s, f = 17.2725. Structure annealed in 8 s, f = 24.3474. Structure annealed in 8 s, f = 13.4353. Structure annealed in 8 s, f = 16.7538. Structure annealed in 8 s, f = 20.6688. Structure annealed in 8 s, f = 18.4390. Structure annealed in 8 s, f = 12.0341. Structure annealed in 8 s, f = 18.6340. Structure annealed in 8 s, f = 11.0672. Structure annealed in 8 s, f = 15.0578. Structure annealed in 8 s, f = 14.2115. Structure annealed in 8 s, f = 9.99086. Structure annealed in 8 s, f = 23.3005. Structure annealed in 8 s, f = 14.9642. Structure annealed in 8 s, f = 23.8070. Structure annealed in 9 s, f = 12.4912. Structure annealed in 8 s, f = 10.7431. Structure annealed in 8 s, f = 12.7870. Structure annealed in 8 s, f = 24.2190. Structure annealed in 8 s, f = 19.2873. Structure annealed in 8 s, f = 25.1570. Structure annealed in 8 s, f = 23.8703. Structure annealed in 8 s, f = 18.7309. Structure annealed in 8 s, f = 21.6620. Structure annealed in 8 s, f = 19.3110. Structure annealed in 8 s, f = 25.0871. Structure annealed in 8 s, f = 20.3638. Structure annealed in 8 s, f = 25.6466. Structure annealed in 8 s, f = 13.5263. Structure annealed in 8 s, f = 26.4427. Structure annealed in 8 s, f = 12.0393. Structure annealed in 8 s, f = 12.1991. Structure annealed in 8 s, f = 28.3833. Structure annealed in 8 s, f = 11.7380. Structure annealed in 8 s, f = 17.6287. Structure annealed in 8 s, f = 20.7191. Structure annealed in 8 s, f = 14.4193. Structure annealed in 8 s, f = 18.8813. Structure annealed in 8 s, f = 21.6271. Structure annealed in 8 s, f = 19.4988. Structure annealed in 8 s, f = 18.8005. Structure annealed in 8 s, f = 18.5207. Structure annealed in 8 s, f = 13.5761. Structure annealed in 8 s, f = 26.5127. Structure annealed in 8 s, f = 21.1991. Structure annealed in 8 s, f = 16.9294. Structure annealed in 8 s, f = 16.1584. Structure annealed in 8 s, f = 11.2758. Structure annealed in 8 s, f = 23.1134. Structure annealed in 8 s, f = 27.6347. Structure annealed in 8 s, f = 14.4602. Structure annealed in 8 s, f = 20.5136. Structure annealed in 8 s, f = 20.6333. Structure annealed in 8 s, f = 13.7998. Structure annealed in 8 s, f = 25.5782. Structure annealed in 8 s, f = 11.5082. Structure annealed in 8 s, f = 11.4608. Structure annealed in 8 s, f = 12.5113. Structure annealed in 8 s, f = 12.9924. Structure annealed in 8 s, f = 28.0033. 100 structures finished in 108 s (1 s/structure). - CANDID:ANNEAL: overview cycle5 structures=20 cor 20 structures selected. Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 9.07 57 16.6 0.81 7 10.8 0.32 6 119.3 15.53 2 9.67 62 16.8 0.92 5 11.6 0.49 9 110.1 18.21 3 9.94 61 17.6 0.80 11 12.8 0.27 10 116.8 13.07 4 9.98 56 17.3 0.80 9 11.1 0.32 9 111.5 15.30 5 9.99 51 14.0 0.67 9 11.6 0.36 10 164.9 25.51 6 10.67 57 17.6 0.82 7 10.4 0.35 12 148.3 19.93 7 10.74 54 16.9 0.80 10 11.8 0.35 10 144.5 16.87 8 10.76 59 17.4 0.65 12 11.5 0.53 11 115.8 12.81 9 11.07 49 17.6 0.86 7 10.3 0.33 10 127.9 16.45 10 11.07 56 16.2 0.69 8 12.9 0.43 11 167.0 16.99 11 11.28 56 18.2 0.83 9 12.8 0.34 11 137.6 11.61 12 11.42 57 18.7 0.80 8 10.9 0.37 8 111.2 13.23 13 11.46 63 19.4 0.83 10 12.2 0.30 11 131.3 12.71 14 11.51 55 18.4 0.87 12 10.7 0.38 9 121.9 16.76 15 11.57 65 18.9 1.12 8 12.4 0.33 10 132.8 18.25 16 11.74 62 19.4 0.92 10 12.5 0.43 7 111.6 11.04 17 12.03 51 18.2 0.83 10 13.5 0.40 9 143.9 16.16 18 12.04 50 16.3 0.84 15 12.8 0.40 13 161.2 14.31 19 12.20 51 16.3 0.66 11 12.2 0.41 9 170.5 23.58 20 12.21 51 16.2 0.74 11 10.9 0.43 15 187.2 19.60 Ave 11.02 56 17.4 0.81 9 11.8 0.38 10 136.8 16.40 +/- 0.88 5 1.3 0.10 2 0.9 0.06 2 22.8 3.68 Min 9.07 49 14.0 0.65 5 10.3 0.27 6 110.1 11.04 Max 12.21 65 19.4 1.12 15 13.5 0.53 15 187.2 25.51 Overview file "cycle5.ovw" written. DG coordinate file "cycle5.cor" written, 20 conformers. =================== CANDID cycle 6 =================== - candid: ./init - init: read lib /s/src/cyana-1.0.6/lib/cyana.lib Library file "/s/src/cyana-1.0.6/lib/cyana.lib" read, 50 residue types. - init: read seq bc019267.seq Sequence file "bc019267.seq" read, 46 residues. - candid: read cor cycle5.cor DG coordinate file "cycle5.cor" read, 20 conformers. - candid: read upl cycle5.upl Distance constraint file "cycle5.upl" read, 464 upper limits, 656 assignments. - candid:loadlists: read prot bc019267.prot unknown=warn Chemical shift list "bc019267.prot" read, 463 chemical shifts. - candid:loadlists: read peaks n15no.peaks *** WARNING: Assignment of peak 1 not found in chemical shift list. *** WARNING: Assignment of peak 2 not found in chemical shift list. *** WARNING: Assignment of peak 3 not found in chemical shift list. *** WARNING: Assignment of peak 4 not found in chemical shift list. *** WARNING: Assignment of peak 5 not found in chemical shift list. *** WARNING: Assignment of peak 6 not found in chemical shift list. *** WARNING: Assignment of peak 7 not found in chemical shift list. *** WARNING: Assignment of peak 8 not found in chemical shift list. *** WARNING: Assignment of peak 9 not found in chemical shift list. *** WARNING: Assignment of peak 10 not found in chemical shift list. *** WARNING: Assignment of peak 11 not found in chemical shift list. *** WARNING: Assignment of peak 12 not found in chemical shift list. *** WARNING: Assignment of peak 13 not found in chemical shift list. *** WARNING: Assignment of peak 14 not found in chemical shift list. *** WARNING: Assignment of peak 15 not found in chemical shift list. *** WARNING: Assignment of peak 16 not found in chemical shift list. *** WARNING: Assignment of peak 17 not found in chemical shift list. *** WARNING: Assignment of peak 18 not found in chemical shift list. *** WARNING: Assignment of peak 19 not found in chemical shift list. *** WARNING: Assignment of peak 20 not found in chemical shift list. *** WARNING: Assignment of peak 21 not found in chemical shift list. *** WARNING: Assignment of peak 23 not found in chemical shift list. *** WARNING: Assignment of peak 24 not found in chemical shift list. *** WARNING: Assignment of peak 25 not found in chemical shift list. *** WARNING: Assignment of peak 26 not found in chemical shift list. *** WARNING: Assignment of peak 27 not found in chemical shift list. *** WARNING: Assignment of peak 28 not found in chemical shift list. *** WARNING: Assignment of peak 29 not found in chemical shift list. *** WARNING: Assignment of peak 30 not found in chemical shift list. *** WARNING: Assignment of peak 31 not found in chemical shift list. *** WARNING: Assignment of peak 39 not found in chemical shift list. *** WARNING: Assignment of peak 40 not found in chemical shift list. *** WARNING: Assignment of peak 41 not found in chemical shift list. *** WARNING: Assignment of peak 42 not found in chemical shift list. *** WARNING: Assignment of peak 43 not found in chemical shift list. *** WARNING: Assignment of peak 44 not found in chemical shift list. *** WARNING: Assignment of peak 45 not found in chemical shift list. *** WARNING: Assignment of peak 46 not found in chemical shift list. *** WARNING: Assignment of peak 47 not found in chemical shift list. *** WARNING: Assignment of peak 48 not found in chemical shift list. *** WARNING: Assignment of peak 49 not found in chemical shift list. *** WARNING: Assignment of peak 50 not found in chemical shift list. *** WARNING: Assignment of peak 51 not found in chemical shift list. *** WARNING: Assignment of peak 52 not found in chemical shift list. *** WARNING: Assignment of peak 53 not found in chemical shift list. *** WARNING: Assignment of peak 54 not found in chemical shift list. *** WARNING: Assignment of peak 55 not found in chemical shift list. *** WARNING: Assignment of peak 56 not found in chemical shift list. *** WARNING: Assignment of peak 57 not found in chemical shift list. *** WARNING: Assignment of peak 58 not found in chemical shift list. *** WARNING: Assignment of peak 59 not found in chemical shift list. *** WARNING: Assignment of peak 60 not found in chemical shift list. *** WARNING: Assignment of peak 61 not found in chemical shift list. *** WARNING: Assignment of peak 62 not found in chemical shift list. *** WARNING: Assignment of peak 63 not found in chemical shift list. *** WARNING: Assignment of peak 64 not found in chemical shift list. *** WARNING: Assignment of peak 65 not found in chemical shift list. *** WARNING: Assignment of peak 66 not found in chemical shift list. *** WARNING: Assignment of peak 67 not found in chemical shift list. *** WARNING: Assignment of peak 68 not found in chemical shift list. *** WARNING: Assignment of peak 69 not found in chemical shift list. *** WARNING: Assignment of peak 70 not found in chemical shift list. *** WARNING: Assignment of peak 71 not found in chemical shift list. *** WARNING: Assignment of peak 72 not found in chemical shift list. *** WARNING: Assignment of peak 73 not found in chemical shift list. *** WARNING: Assignment of peak 74 not found in chemical shift list. *** WARNING: Assignment of peak 75 not found in chemical shift list. *** WARNING: Assignment of peak 76 not found in chemical shift list. *** WARNING: Assignment of peak 77 not found in chemical shift list. *** WARNING: Assignment of peak 78 not found in chemical shift list. *** WARNING: Assignment of peak 79 not found in chemical shift list. *** WARNING: Assignment of peak 80 not found in chemical shift list. *** WARNING: Assignment of peak 81 not found in chemical shift list. *** WARNING: Assignment of peak 82 not found in chemical shift list. *** WARNING: Assignment of peak 83 not found in chemical shift list. *** WARNING: Assignment of peak 84 not found in chemical shift list. *** WARNING: Assignment of peak 85 not found in chemical shift list. *** WARNING: Assignment of peak 86 not found in chemical shift list. *** WARNING: Assignment of peak 87 not found in chemical shift list. *** WARNING: Assignment of peak 88 not found in chemical shift list. *** WARNING: Assignment of peak 89 not found in chemical shift list. *** WARNING: Assignment of peak 90 not found in chemical shift list. *** WARNING: Assignment of peak 91 not found in chemical shift list. *** WARNING: Assignment of peak 92 not found in chemical shift list. *** WARNING: Assignment of peak 93 not found in chemical shift list. *** WARNING: Assignment of peak 94 not found in chemical shift list. *** WARNING: Assignment of peak 95 not found in chemical shift list. *** WARNING: Assignment of peak 96 not found in chemical shift list. *** WARNING: Assignment of peak 98 not found in chemical shift list. *** WARNING: Assignment of peak 99 not found in chemical shift list. *** WARNING: Assignment of peak 100 not found in chemical shift list. *** WARNING: Assignment of peak 101 not found in chemical shift list. *** WARNING: Assignment of peak 102 not found in chemical shift list. *** WARNING: Assignment of peak 103 not found in chemical shift list. *** WARNING: Assignment of peak 106 not found in chemical shift list. *** WARNING: Assignment of peak 107 not found in chemical shift list. *** WARNING: Assignment of peak 108 not found in chemical shift list. *** WARNING: Assignment of peak 109 not found in chemical shift list. *** WARNING: Assignment of peak 110 not found in chemical shift list. *** WARNING: Assignment of peak 111 not found in chemical shift list. *** WARNING: Assignment of peak 112 not found in chemical shift list. *** WARNING: Assignment of peak 113 not found in chemical shift list. *** WARNING: Assignment of peak 114 not found in chemical shift list. *** WARNING: Assignment of peak 115 not found in chemical shift list. *** WARNING: Assignment of peak 116 not found in chemical shift list. *** WARNING: Assignment of peak 117 not found in chemical shift list. *** WARNING: Assignment of peak 118 not found in chemical shift list. *** WARNING: Assignment of peak 119 not found in chemical shift list. *** WARNING: Assignment of peak 121 not found in chemical shift list. *** WARNING: Assignment of peak 122 not found in chemical shift list. *** WARNING: Assignment of peak 123 not found in chemical shift list. *** WARNING: Assignment of peak 124 not found in chemical shift list. *** WARNING: Assignment of peak 125 not found in chemical shift list. *** WARNING: Assignment of peak 126 not found in chemical shift list. *** WARNING: Assignment of peak 127 not found in chemical shift list. *** WARNING: Assignment of peak 129 not found in chemical shift list. *** WARNING: Assignment of peak 130 not found in chemical shift list. *** WARNING: Assignment of peak 131 not found in chemical shift list. *** WARNING: Assignment of peak 132 not found in chemical shift list. *** WARNING: Assignment of peak 133 not found in chemical shift list. *** WARNING: Assignment of peak 134 not found in chemical shift list. *** WARNING: Assignment of peak 135 not found in chemical shift list. *** WARNING: Assignment of peak 136 not found in chemical shift list. *** WARNING: Assignment of peak 137 not found in chemical shift list. *** WARNING: Assignment of peak 138 not found in chemical shift list. *** WARNING: Assignment of peak 139 not found in chemical shift list. *** WARNING: Assignment of peak 140 not found in chemical shift list. *** WARNING: Assignment of peak 141 not found in chemical shift list. *** WARNING: Assignment of peak 142 not found in chemical shift list. *** WARNING: Assignment of peak 143 not found in chemical shift list. *** WARNING: Assignment of peak 144 not found in chemical shift list. *** WARNING: Assignment of peak 145 not found in chemical shift list. *** WARNING: Assignment of peak 146 not found in chemical shift list. *** WARNING: Assignment of peak 147 not found in chemical shift list. *** WARNING: Assignment of peak 148 not found in chemical shift list. *** WARNING: Assignment of peak 149 not found in chemical shift list. *** WARNING: Assignment of peak 150 not found in chemical shift list. *** WARNING: Assignment of peak 151 not found in chemical shift list. *** WARNING: Assignment of peak 152 not found in chemical shift list. *** WARNING: Assignment of peak 153 not found in chemical shift list. *** WARNING: Assignment of peak 154 not found in chemical shift list. *** WARNING: Assignment of peak 155 not found in chemical shift list. *** WARNING: Assignment of peak 157 not found in chemical shift list. *** WARNING: Assignment of peak 158 not found in chemical shift list. *** WARNING: Assignment of peak 159 not found in chemical shift list. *** WARNING: Assignment of peak 160 not found in chemical shift list. *** WARNING: Assignment of peak 161 not found in chemical shift list. *** WARNING: Assignment of peak 162 not found in chemical shift list. *** WARNING: Assignment of peak 163 not found in chemical shift list. *** WARNING: Assignment of peak 164 not found in chemical shift list. *** WARNING: Assignment of peak 165 not found in chemical shift list. *** WARNING: Assignment of peak 166 not found in chemical shift list. *** WARNING: Assignment of peak 167 not found in chemical shift list. *** WARNING: Assignment of peak 168 not found in chemical shift list. *** WARNING: Assignment of peak 170 not found in chemical shift list. *** WARNING: Assignment of peak 171 not found in chemical shift list. *** WARNING: Assignment of peak 172 not found in chemical shift list. *** WARNING: Assignment of peak 173 not found in chemical shift list. *** WARNING: Assignment of peak 174 not found in chemical shift list. *** WARNING: Assignment of peak 176 not found in chemical shift list. *** WARNING: Assignment of peak 177 not found in chemical shift list. *** WARNING: Assignment of peak 178 not found in chemical shift list. *** WARNING: Assignment of peak 180 not found in chemical shift list. *** WARNING: Assignment of peak 181 not found in chemical shift list. *** WARNING: Assignment of peak 182 not found in chemical shift list. *** WARNING: Assignment of peak 183 not found in chemical shift list. *** WARNING: Assignment of peak 184 not found in chemical shift list. *** WARNING: Assignment of peak 185 not found in chemical shift list. *** WARNING: Assignment of peak 186 not found in chemical shift list. *** WARNING: Assignment of peak 187 not found in chemical shift list. *** WARNING: Assignment of peak 188 not found in chemical shift list. *** WARNING: Assignment of peak 189 not found in chemical shift list. *** WARNING: Assignment of peak 191 not found in chemical shift list. *** WARNING: Assignment of peak 192 not found in chemical shift list. *** WARNING: Assignment of peak 193 not found in chemical shift list. *** WARNING: Assignment of peak 194 not found in chemical shift list. *** WARNING: Assignment of peak 196 not found in chemical shift list. *** WARNING: Assignment of peak 197 not found in chemical shift list. *** WARNING: Assignment of peak 199 not found in chemical shift list. *** WARNING: Assignment of peak 202 not found in chemical shift list. *** WARNING: Assignment of peak 203 not found in chemical shift list. *** WARNING: Assignment of peak 204 not found in chemical shift list. *** WARNING: Assignment of peak 205 not found in chemical shift list. *** WARNING: Assignment of peak 206 not found in chemical shift list. *** WARNING: Assignment of peak 207 not found in chemical shift list. *** WARNING: Assignment of peak 208 not found in chemical shift list. *** WARNING: Assignment of peak 209 not found in chemical shift list. *** WARNING: Assignment of peak 210 not found in chemical shift list. *** WARNING: Assignment of peak 211 not found in chemical shift list. *** WARNING: Assignment of peak 212 not found in chemical shift list. *** WARNING: Assignment of peak 213 not found in chemical shift list. *** WARNING: Assignment of peak 214 not found in chemical shift list. *** WARNING: Assignment of peak 216 not found in chemical shift list. *** WARNING: Assignment of peak 217 not found in chemical shift list. *** WARNING: Assignment of peak 218 not found in chemical shift list. *** WARNING: Assignment of peak 219 not found in chemical shift list. *** WARNING: Assignment of peak 220 not found in chemical shift list. *** WARNING: Assignment of peak 222 not found in chemical shift list. *** WARNING: Assignment of peak 223 not found in chemical shift list. *** WARNING: Assignment of peak 224 not found in chemical shift list. *** WARNING: Assignment of peak 225 not found in chemical shift list. *** WARNING: Assignment of peak 226 not found in chemical shift list. *** WARNING: Assignment of peak 227 not found in chemical shift list. *** WARNING: Assignment of peak 228 not found in chemical shift list. *** WARNING: Assignment of peak 229 not found in chemical shift list. *** WARNING: Assignment of peak 230 not found in chemical shift list. *** WARNING: Assignment of peak 231 not found in chemical shift list. *** WARNING: Assignment of peak 232 not found in chemical shift list. *** WARNING: Assignment of peak 233 not found in chemical shift list. *** WARNING: Assignment of peak 250 not found in chemical shift list. *** WARNING: Assignment of peak 251 not found in chemical shift list. *** WARNING: Assignment of peak 252 not found in chemical shift list. *** WARNING: Assignment of peak 253 not found in chemical shift list. *** WARNING: Assignment of peak 254 not found in chemical shift list. *** WARNING: Assignment of peak 255 not found in chemical shift list. *** WARNING: Assignment of peak 256 not found in chemical shift list. *** WARNING: Assignment of peak 257 not found in chemical shift list. *** WARNING: Assignment of peak 258 not found in chemical shift list. *** WARNING: Assignment of peak 259 not found in chemical shift list. *** WARNING: Assignment of peak 260 not found in chemical shift list. *** WARNING: Assignment of peak 261 not found in chemical shift list. *** WARNING: Assignment of peak 262 not found in chemical shift list. *** WARNING: Assignment of peak 263 not found in chemical shift list. *** WARNING: Assignment of peak 264 not found in chemical shift list. *** WARNING: Assignment of peak 265 not found in chemical shift list. *** WARNING: Assignment of peak 266 not found in chemical shift list. *** WARNING: Assignment of peak 267 not found in chemical shift list. *** WARNING: Assignment of peak 268 not found in chemical shift list. *** WARNING: Assignment of peak 269 not found in chemical shift list. *** WARNING: Assignment of peak 270 not found in chemical shift list. *** WARNING: Assignment of peak 278 not found in chemical shift list. *** WARNING: Assignment of peak 279 not found in chemical shift list. *** WARNING: Assignment of peak 280 not found in chemical shift list. *** WARNING: Assignment of peak 281 not found in chemical shift list. *** WARNING: Assignment of peak 282 not found in chemical shift list. *** WARNING: Assignment of peak 283 not found in chemical shift list. *** WARNING: Assignment of peak 284 not found in chemical shift list. *** WARNING: Assignment of peak 285 not found in chemical shift list. *** WARNING: Assignment of peak 286 not found in chemical shift list. *** WARNING: Assignment of peak 287 not found in chemical shift list. *** WARNING: Assignment of peak 288 not found in chemical shift list. *** WARNING: Assignment of peak 289 not found in chemical shift list. *** WARNING: Assignment of peak 290 not found in chemical shift list. *** WARNING: Assignment of peak 291 not found in chemical shift list. *** WARNING: Assignment of peak 292 not found in chemical shift list. *** WARNING: Assignment of peak 293 not found in chemical shift list. *** WARNING: Assignment of peak 294 not found in chemical shift list. *** WARNING: Assignment of peak 295 not found in chemical shift list. *** WARNING: Assignment of peak 296 not found in chemical shift list. *** WARNING: Assignment of peak 297 not found in chemical shift list. *** WARNING: Assignment of peak 298 not found in chemical shift list. *** WARNING: Assignment of peak 299 not found in chemical shift list. *** WARNING: Assignment of peak 300 not found in chemical shift list. *** WARNING: Assignment of peak 331 not found in chemical shift list. *** WARNING: Assignment of peak 335 not found in chemical shift list. *** WARNING: Assignment of peak 336 not found in chemical shift list. *** WARNING: Assignment of peak 337 not found in chemical shift list. *** WARNING: Assignment of peak 338 not found in chemical shift list. *** WARNING: Assignment of peak 340 not found in chemical shift list. *** WARNING: Assignment of peak 341 not found in chemical shift list. *** WARNING: Assignment of peak 342 not found in chemical shift list. *** WARNING: Assignment of peak 343 not found in chemical shift list. *** WARNING: Assignment of peak 345 not found in chemical shift list. *** WARNING: Assignment of peak 346 not found in chemical shift list. *** WARNING: Assignment of peak 347 not found in chemical shift list. *** WARNING: Assignment of peak 348 not found in chemical shift list. *** WARNING: Assignment of peak 349 not found in chemical shift list. *** WARNING: Assignment of peak 350 not found in chemical shift list. *** WARNING: Assignment of peak 351 not found in chemical shift list. *** WARNING: Assignment of peak 352 not found in chemical shift list. *** WARNING: Assignment of peak 353 not found in chemical shift list. *** WARNING: Assignment of peak 355 not found in chemical shift list. *** WARNING: Assignment of peak 356 not found in chemical shift list. *** WARNING: Assignment of peak 357 not found in chemical shift list. *** WARNING: Assignment of peak 358 not found in chemical shift list. *** WARNING: Assignment of peak 359 not found in chemical shift list. *** WARNING: Assignment of peak 360 not found in chemical shift list. *** WARNING: Assignment of peak 361 not found in chemical shift list. *** WARNING: Assignment of peak 362 not found in chemical shift list. *** WARNING: Assignment of peak 363 not found in chemical shift list. *** WARNING: Assignment of peak 364 not found in chemical shift list. *** WARNING: Assignment of peak 366 not found in chemical shift list. *** WARNING: Assignment of peak 367 not found in chemical shift list. *** WARNING: Assignment of peak 368 not found in chemical shift list. *** WARNING: Assignment of peak 371 not found in chemical shift list. *** WARNING: Assignment of peak 372 not found in chemical shift list. *** WARNING: Assignment of peak 373 not found in chemical shift list. *** WARNING: Assignment of peak 374 not found in chemical shift list. *** WARNING: Assignment of peak 375 not found in chemical shift list. *** WARNING: Assignment of peak 376 not found in chemical shift list. *** WARNING: Assignment of peak 377 not found in chemical shift list. *** WARNING: Assignment of peak 378 not found in chemical shift list. *** WARNING: Assignment of peak 379 not found in chemical shift list. *** WARNING: Assignment of peak 380 not found in chemical shift list. *** WARNING: Assignment of peak 381 not found in chemical shift list. *** WARNING: Assignment of peak 382 not found in chemical shift list. *** WARNING: Assignment of peak 383 not found in chemical shift list. *** WARNING: Assignment of peak 384 not found in chemical shift list. *** WARNING: Assignment of peak 385 not found in chemical shift list. *** WARNING: Assignment of peak 386 not found in chemical shift list. *** WARNING: Assignment of peak 388 not found in chemical shift list. *** WARNING: Assignment of peak 675 not found in chemical shift list. *** WARNING: Assignment of peak 676 not found in chemical shift list. *** WARNING: Assignment of peak 677 not found in chemical shift list. *** WARNING: Assignment of peak 678 not found in chemical shift list. *** WARNING: Assignment of peak 726 not found in chemical shift list. *** WARNING: Assignment of peak 728 not found in chemical shift list. *** WARNING: Assignment of peak 729 not found in chemical shift list. *** WARNING: Assignment of peak 730 not found in chemical shift list. *** WARNING: Assignment of peak 731 not found in chemical shift list. *** WARNING: Assignment of peak 732 not found in chemical shift list. *** WARNING: Assignment of peak 733 not found in chemical shift list. *** WARNING: Assignment of peak 734 not found in chemical shift list. *** WARNING: Assignment of peak 804 not found in chemical shift list. *** WARNING: Assignment of peak 805 not found in chemical shift list. *** WARNING: Assignment of peak 806 not found in chemical shift list. *** WARNING: Assignment of peak 807 not found in chemical shift list. *** WARNING: Assignment of peak 808 not found in chemical shift list. *** WARNING: Assignment of peak 809 not found in chemical shift list. *** WARNING: Assignment of peak 810 not found in chemical shift list. *** WARNING: Assignment of peak 889 not found in chemical shift list. *** WARNING: Assignment of peak 890 not found in chemical shift list. *** WARNING: Assignment of peak 891 not found in chemical shift list. *** WARNING: Assignment of peak 892 not found in chemical shift list. *** WARNING: Assignment of peak 910 not found in chemical shift list. *** WARNING: Assignment of peak 911 not found in chemical shift list. *** WARNING: Assignment of peak 912 not found in chemical shift list. *** WARNING: Assignment of peak 913 not found in chemical shift list. *** WARNING: Assignment of peak 914 not found in chemical shift list. *** WARNING: Assignment of peak 915 not found in chemical shift list. *** WARNING: Assignment of peak 916 not found in chemical shift list. *** WARNING: Assignment of peak 917 not found in chemical shift list. *** WARNING: Assignment of peak 918 not found in chemical shift list. *** WARNING: Assignment of peak 919 not found in chemical shift list. *** WARNING: Assignment of peak 939 not found in chemical shift list. *** WARNING: Assignment of peak 940 not found in chemical shift list. *** WARNING: Assignment of peak 941 not found in chemical shift list. *** WARNING: Assignment of peak 942 not found in chemical shift list. *** WARNING: Assignment of peak 943 not found in chemical shift list. *** WARNING: Assignment of peak 944 not found in chemical shift list. *** WARNING: Assignment of peak 972 not found in chemical shift list. *** WARNING: Assignment of peak 976 not found in chemical shift list. *** WARNING: Assignment of peak 978 not found in chemical shift list. *** WARNING: Assignment of peak 979 not found in chemical shift list. *** WARNING: Assignment of peak 980 not found in chemical shift list. *** WARNING: Assignment of peak 981 not found in chemical shift list. *** WARNING: Assignment of peak 982 not found in chemical shift list. *** WARNING: Assignment of peak 983 not found in chemical shift list. *** WARNING: Assignment of peak 984 not found in chemical shift list. *** WARNING: Assignment of peak 985 not found in chemical shift list. *** WARNING: Assignment of peak 989 not found in chemical shift list. *** WARNING: Assignment of peak 990 not found in chemical shift list. *** WARNING: Assignment of peak 991 not found in chemical shift list. *** WARNING: Assignment of peak 992 not found in chemical shift list. *** WARNING: Assignment of peak 993 not found in chemical shift list. *** WARNING: Assignment of peak 1503 not found in chemical shift list. *** WARNING: Assignment of peak 1504 not found in chemical shift list. *** WARNING: Assignment of peak 1505 not found in chemical shift list. *** WARNING: Assignment of peak 1516 not found in chemical shift list. *** WARNING: Assignment of peak 1517 not found in chemical shift list. Peak list "n15no.peaks" read, 1036 peaks, 0 assignments. - candid:loadlists: read prot bc019267.prot unknown=warn append Chemical shift list "bc019267.prot" read, 463 chemical shifts. - candid:loadlists: read peaks c13no.peaks append *** WARNING: Assignment of peak 11 not found in chemical shift list. *** WARNING: Assignment of peak 33 not found in chemical shift list. *** WARNING: Assignment of peak 34 not found in chemical shift list. *** WARNING: Assignment of peak 35 not found in chemical shift list. *** WARNING: Assignment of peak 37 not found in chemical shift list. *** WARNING: Assignment of peak 38 not found in chemical shift list. *** WARNING: Assignment of peak 42 not found in chemical shift list. *** WARNING: Assignment of peak 43 not found in chemical shift list. *** WARNING: Assignment of peak 44 not found in chemical shift list. *** WARNING: Assignment of peak 50 not found in chemical shift list. *** WARNING: Assignment of peak 51 not found in chemical shift list. *** WARNING: Assignment of peak 52 not found in chemical shift list. *** WARNING: Assignment of peak 58 not found in chemical shift list. *** WARNING: Assignment of peak 59 not found in chemical shift list. *** WARNING: Assignment of peak 60 not found in chemical shift list. *** WARNING: Assignment of peak 61 not found in chemical shift list. *** WARNING: Assignment of peak 70 not found in chemical shift list. *** WARNING: Assignment of peak 71 not found in chemical shift list. *** WARNING: Assignment of peak 73 not found in chemical shift list. *** WARNING: Assignment of peak 78 not found in chemical shift list. *** WARNING: Assignment of peak 79 not found in chemical shift list. *** WARNING: Assignment of peak 81 not found in chemical shift list. *** WARNING: Assignment of peak 83 not found in chemical shift list. *** WARNING: Assignment of peak 84 not found in chemical shift list. *** WARNING: Assignment of peak 92 not found in chemical shift list. *** WARNING: Assignment of peak 100 not found in chemical shift list. *** WARNING: Assignment of peak 101 not found in chemical shift list. *** WARNING: Assignment of peak 106 not found in chemical shift list. *** WARNING: Assignment of peak 107 not found in chemical shift list. *** WARNING: Assignment of peak 109 not found in chemical shift list. *** WARNING: Assignment of peak 112 not found in chemical shift list. *** WARNING: Assignment of peak 113 not found in chemical shift list. *** WARNING: Assignment of peak 114 not found in chemical shift list. *** WARNING: Assignment of peak 115 not found in chemical shift list. *** WARNING: Assignment of peak 117 not found in chemical shift list. *** WARNING: Assignment of peak 118 not found in chemical shift list. *** WARNING: Assignment of peak 120 not found in chemical shift list. *** WARNING: Assignment of peak 123 not found in chemical shift list. *** WARNING: Assignment of peak 124 not found in chemical shift list. *** WARNING: Assignment of peak 125 not found in chemical shift list. *** WARNING: Assignment of peak 126 not found in chemical shift list. *** WARNING: Assignment of peak 127 not found in chemical shift list. *** WARNING: Assignment of peak 132 not found in chemical shift list. *** WARNING: Assignment of peak 133 not found in chemical shift list. *** WARNING: Assignment of peak 134 not found in chemical shift list. *** WARNING: Assignment of peak 153 not found in chemical shift list. *** WARNING: Assignment of peak 155 not found in chemical shift list. *** WARNING: Assignment of peak 164 not found in chemical shift list. *** WARNING: Assignment of peak 166 not found in chemical shift list. *** WARNING: Assignment of peak 172 not found in chemical shift list. *** WARNING: Assignment of peak 175 not found in chemical shift list. *** WARNING: Assignment of peak 176 not found in chemical shift list. *** WARNING: Assignment of peak 177 not found in chemical shift list. *** WARNING: Assignment of peak 178 not found in chemical shift list. *** WARNING: Assignment of peak 198 not found in chemical shift list. *** WARNING: Assignment of peak 199 not found in chemical shift list. *** WARNING: Assignment of peak 200 not found in chemical shift list. *** WARNING: Assignment of peak 209 not found in chemical shift list. *** WARNING: Assignment of peak 211 not found in chemical shift list. *** WARNING: Assignment of peak 212 not found in chemical shift list. *** WARNING: Assignment of peak 213 not found in chemical shift list. *** WARNING: Assignment of peak 214 not found in chemical shift list. *** WARNING: Assignment of peak 215 not found in chemical shift list. *** WARNING: Assignment of peak 230 not found in chemical shift list. *** WARNING: Assignment of peak 231 not found in chemical shift list. *** WARNING: Assignment of peak 232 not found in chemical shift list. *** WARNING: Assignment of peak 233 not found in chemical shift list. *** WARNING: Assignment of peak 234 not found in chemical shift list. *** WARNING: Assignment of peak 236 not found in chemical shift list. *** WARNING: Assignment of peak 237 not found in chemical shift list. *** WARNING: Assignment of peak 238 not found in chemical shift list. *** WARNING: Assignment of peak 249 not found in chemical shift list. *** WARNING: Assignment of peak 251 not found in chemical shift list. *** WARNING: Assignment of peak 252 not found in chemical shift list. *** WARNING: Assignment of peak 260 not found in chemical shift list. *** WARNING: Assignment of peak 262 not found in chemical shift list. *** WARNING: Assignment of peak 263 not found in chemical shift list. *** WARNING: Assignment of peak 264 not found in chemical shift list. *** WARNING: Assignment of peak 265 not found in chemical shift list. *** WARNING: Assignment of peak 267 not found in chemical shift list. *** WARNING: Assignment of peak 274 not found in chemical shift list. *** WARNING: Assignment of peak 275 not found in chemical shift list. *** WARNING: Assignment of peak 276 not found in chemical shift list. *** WARNING: Assignment of peak 277 not found in chemical shift list. *** WARNING: Assignment of peak 278 not found in chemical shift list. *** WARNING: Assignment of peak 279 not found in chemical shift list. *** WARNING: Assignment of peak 280 not found in chemical shift list. *** WARNING: Assignment of peak 285 not found in chemical shift list. *** WARNING: Assignment of peak 286 not found in chemical shift list. *** WARNING: Assignment of peak 287 not found in chemical shift list. *** WARNING: Assignment of peak 288 not found in chemical shift list. *** WARNING: Assignment of peak 298 not found in chemical shift list. *** WARNING: Assignment of peak 299 not found in chemical shift list. *** WARNING: Assignment of peak 301 not found in chemical shift list. *** WARNING: Assignment of peak 302 not found in chemical shift list. *** WARNING: Assignment of peak 303 not found in chemical shift list. *** WARNING: Assignment of peak 304 not found in chemical shift list. *** WARNING: Assignment of peak 305 not found in chemical shift list. *** WARNING: Assignment of peak 306 not found in chemical shift list. *** WARNING: Assignment of peak 307 not found in chemical shift list. *** WARNING: Assignment of peak 308 not found in chemical shift list. *** WARNING: Assignment of peak 310 not found in chemical shift list. *** WARNING: Assignment of peak 320 not found in chemical shift list. *** WARNING: Assignment of peak 321 not found in chemical shift list. *** WARNING: Assignment of peak 322 not found in chemical shift list. *** WARNING: Assignment of peak 324 not found in chemical shift list. *** WARNING: Assignment of peak 334 not found in chemical shift list. *** WARNING: Assignment of peak 345 not found in chemical shift list. *** WARNING: Assignment of peak 349 not found in chemical shift list. *** WARNING: Assignment of peak 353 not found in chemical shift list. *** WARNING: Assignment of peak 355 not found in chemical shift list. *** WARNING: Assignment of peak 357 not found in chemical shift list. *** WARNING: Assignment of peak 358 not found in chemical shift list. *** WARNING: Assignment of peak 359 not found in chemical shift list. *** WARNING: Assignment of peak 360 not found in chemical shift list. *** WARNING: Assignment of peak 361 not found in chemical shift list. *** WARNING: Assignment of peak 364 not found in chemical shift list. *** WARNING: Assignment of peak 365 not found in chemical shift list. *** WARNING: Assignment of peak 366 not found in chemical shift list. *** WARNING: Assignment of peak 368 not found in chemical shift list. *** WARNING: Assignment of peak 372 not found in chemical shift list. *** WARNING: Assignment of peak 373 not found in chemical shift list. *** WARNING: Assignment of peak 380 not found in chemical shift list. *** WARNING: Assignment of peak 384 not found in chemical shift list. *** WARNING: Assignment of peak 385 not found in chemical shift list. *** WARNING: Assignment of peak 389 not found in chemical shift list. *** WARNING: Assignment of peak 390 not found in chemical shift list. *** WARNING: Assignment of peak 391 not found in chemical shift list. *** WARNING: Assignment of peak 392 not found in chemical shift list. *** WARNING: Assignment of peak 393 not found in chemical shift list. *** WARNING: Assignment of peak 398 not found in chemical shift list. *** WARNING: Assignment of peak 399 not found in chemical shift list. *** WARNING: Assignment of peak 400 not found in chemical shift list. *** WARNING: Assignment of peak 401 not found in chemical shift list. *** WARNING: Assignment of peak 404 not found in chemical shift list. *** WARNING: Assignment of peak 407 not found in chemical shift list. *** WARNING: Assignment of peak 408 not found in chemical shift list. *** WARNING: Assignment of peak 409 not found in chemical shift list. *** WARNING: Assignment of peak 410 not found in chemical shift list. *** WARNING: Assignment of peak 411 not found in chemical shift list. *** WARNING: Assignment of peak 413 not found in chemical shift list. *** WARNING: Assignment of peak 414 not found in chemical shift list. *** WARNING: Assignment of peak 415 not found in chemical shift list. *** WARNING: Assignment of peak 416 not found in chemical shift list. *** WARNING: Assignment of peak 417 not found in chemical shift list. *** WARNING: Assignment of peak 431 not found in chemical shift list. *** WARNING: Assignment of peak 435 not found in chemical shift list. *** WARNING: Assignment of peak 439 not found in chemical shift list. *** WARNING: Assignment of peak 440 not found in chemical shift list. *** WARNING: Assignment of peak 441 not found in chemical shift list. *** WARNING: Assignment of peak 444 not found in chemical shift list. *** WARNING: Assignment of peak 449 not found in chemical shift list. *** WARNING: Assignment of peak 453 not found in chemical shift list. *** WARNING: Assignment of peak 454 not found in chemical shift list. *** WARNING: Assignment of peak 455 not found in chemical shift list. *** WARNING: Assignment of peak 456 not found in chemical shift list. *** WARNING: Assignment of peak 457 not found in chemical shift list. *** WARNING: Assignment of peak 461 not found in chemical shift list. *** WARNING: Assignment of peak 463 not found in chemical shift list. *** WARNING: Assignment of peak 467 not found in chemical shift list. *** WARNING: Assignment of peak 475 not found in chemical shift list. *** WARNING: Assignment of peak 476 not found in chemical shift list. *** WARNING: Assignment of peak 477 not found in chemical shift list. *** WARNING: Assignment of peak 490 not found in chemical shift list. *** WARNING: Assignment of peak 493 not found in chemical shift list. *** WARNING: Assignment of peak 501 not found in chemical shift list. *** WARNING: Assignment of peak 510 not found in chemical shift list. *** WARNING: Assignment of peak 511 not found in chemical shift list. *** WARNING: Assignment of peak 512 not found in chemical shift list. *** WARNING: Assignment of peak 513 not found in chemical shift list. *** WARNING: Assignment of peak 514 not found in chemical shift list. *** WARNING: Assignment of peak 517 not found in chemical shift list. *** WARNING: Assignment of peak 519 not found in chemical shift list. *** WARNING: Assignment of peak 527 not found in chemical shift list. *** WARNING: Assignment of peak 541 not found in chemical shift list. *** WARNING: Assignment of peak 552 not found in chemical shift list. *** WARNING: Assignment of peak 553 not found in chemical shift list. *** WARNING: Assignment of peak 554 not found in chemical shift list. *** WARNING: Assignment of peak 560 not found in chemical shift list. *** WARNING: Assignment of peak 561 not found in chemical shift list. *** WARNING: Assignment of peak 562 not found in chemical shift list. *** WARNING: Assignment of peak 563 not found in chemical shift list. *** WARNING: Assignment of peak 564 not found in chemical shift list. *** WARNING: Assignment of peak 565 not found in chemical shift list. *** WARNING: Assignment of peak 567 not found in chemical shift list. *** WARNING: Assignment of peak 568 not found in chemical shift list. *** WARNING: Assignment of peak 569 not found in chemical shift list. *** WARNING: Assignment of peak 570 not found in chemical shift list. *** WARNING: Assignment of peak 571 not found in chemical shift list. *** WARNING: Assignment of peak 572 not found in chemical shift list. *** WARNING: Assignment of peak 573 not found in chemical shift list. *** WARNING: Assignment of peak 574 not found in chemical shift list. *** WARNING: Assignment of peak 576 not found in chemical shift list. *** WARNING: Assignment of peak 578 not found in chemical shift list. *** WARNING: Assignment of peak 579 not found in chemical shift list. *** WARNING: Assignment of peak 580 not found in chemical shift list. *** WARNING: Assignment of peak 581 not found in chemical shift list. *** WARNING: Assignment of peak 588 not found in chemical shift list. *** WARNING: Assignment of peak 590 not found in chemical shift list. *** WARNING: Assignment of peak 591 not found in chemical shift list. *** WARNING: Assignment of peak 592 not found in chemical shift list. *** WARNING: Assignment of peak 593 not found in chemical shift list. *** WARNING: Assignment of peak 595 not found in chemical shift list. *** WARNING: Assignment of peak 597 not found in chemical shift list. *** WARNING: Assignment of peak 600 not found in chemical shift list. *** WARNING: Assignment of peak 603 not found in chemical shift list. *** WARNING: Assignment of peak 605 not found in chemical shift list. *** WARNING: Assignment of peak 606 not found in chemical shift list. *** WARNING: Assignment of peak 607 not found in chemical shift list. *** WARNING: Assignment of peak 609 not found in chemical shift list. *** WARNING: Assignment of peak 611 not found in chemical shift list. *** WARNING: Assignment of peak 613 not found in chemical shift list. *** WARNING: Assignment of peak 614 not found in chemical shift list. *** WARNING: Assignment of peak 615 not found in chemical shift list. *** WARNING: Assignment of peak 618 not found in chemical shift list. *** WARNING: Assignment of peak 619 not found in chemical shift list. *** WARNING: Assignment of peak 620 not found in chemical shift list. *** WARNING: Assignment of peak 621 not found in chemical shift list. *** WARNING: Assignment of peak 622 not found in chemical shift list. *** WARNING: Assignment of peak 623 not found in chemical shift list. *** WARNING: Assignment of peak 624 not found in chemical shift list. *** WARNING: Assignment of peak 627 not found in chemical shift list. *** WARNING: Assignment of peak 628 not found in chemical shift list. *** WARNING: Assignment of peak 629 not found in chemical shift list. *** WARNING: Assignment of peak 630 not found in chemical shift list. *** WARNING: Assignment of peak 631 not found in chemical shift list. *** WARNING: Assignment of peak 632 not found in chemical shift list. *** WARNING: Assignment of peak 633 not found in chemical shift list. *** WARNING: Assignment of peak 635 not found in chemical shift list. *** WARNING: Assignment of peak 637 not found in chemical shift list. *** WARNING: Assignment of peak 638 not found in chemical shift list. *** WARNING: Assignment of peak 641 not found in chemical shift list. *** WARNING: Assignment of peak 643 not found in chemical shift list. *** WARNING: Assignment of peak 644 not found in chemical shift list. *** WARNING: Assignment of peak 647 not found in chemical shift list. *** WARNING: Assignment of peak 648 not found in chemical shift list. *** WARNING: Assignment of peak 649 not found in chemical shift list. *** WARNING: Assignment of peak 650 not found in chemical shift list. *** WARNING: Assignment of peak 652 not found in chemical shift list. *** WARNING: Assignment of peak 653 not found in chemical shift list. *** WARNING: Assignment of peak 656 not found in chemical shift list. *** WARNING: Assignment of peak 661 not found in chemical shift list. *** WARNING: Assignment of peak 662 not found in chemical shift list. *** WARNING: Assignment of peak 663 not found in chemical shift list. *** WARNING: Assignment of peak 664 not found in chemical shift list. *** WARNING: Assignment of peak 667 not found in chemical shift list. *** WARNING: Assignment of peak 668 not found in chemical shift list. *** WARNING: Assignment of peak 669 not found in chemical shift list. *** WARNING: Assignment of peak 671 not found in chemical shift list. *** WARNING: Assignment of peak 672 not found in chemical shift list. *** WARNING: Assignment of peak 673 not found in chemical shift list. *** WARNING: Assignment of peak 678 not found in chemical shift list. *** WARNING: Assignment of peak 681 not found in chemical shift list. *** WARNING: Assignment of peak 682 not found in chemical shift list. *** WARNING: Assignment of peak 683 not found in chemical shift list. *** WARNING: Assignment of peak 684 not found in chemical shift list. *** WARNING: Assignment of peak 685 not found in chemical shift list. *** WARNING: Assignment of peak 687 not found in chemical shift list. *** WARNING: Assignment of peak 697 not found in chemical shift list. *** WARNING: Assignment of peak 698 not found in chemical shift list. *** WARNING: Assignment of peak 699 not found in chemical shift list. *** WARNING: Assignment of peak 700 not found in chemical shift list. *** WARNING: Assignment of peak 701 not found in chemical shift list. *** WARNING: Assignment of peak 702 not found in chemical shift list. *** WARNING: Assignment of peak 703 not found in chemical shift list. *** WARNING: Assignment of peak 704 not found in chemical shift list. *** WARNING: Assignment of peak 705 not found in chemical shift list. *** WARNING: Assignment of peak 706 not found in chemical shift list. *** WARNING: Assignment of peak 707 not found in chemical shift list. *** WARNING: Assignment of peak 708 not found in chemical shift list. *** WARNING: Assignment of peak 710 not found in chemical shift list. *** WARNING: Assignment of peak 715 not found in chemical shift list. *** WARNING: Assignment of peak 721 not found in chemical shift list. *** WARNING: Assignment of peak 722 not found in chemical shift list. *** WARNING: Assignment of peak 727 not found in chemical shift list. *** WARNING: Assignment of peak 734 not found in chemical shift list. *** WARNING: Assignment of peak 739 not found in chemical shift list. *** WARNING: Assignment of peak 740 not found in chemical shift list. *** WARNING: Assignment of peak 741 not found in chemical shift list. *** WARNING: Assignment of peak 748 not found in chemical shift list. *** WARNING: Assignment of peak 757 not found in chemical shift list. *** WARNING: Assignment of peak 758 not found in chemical shift list. *** WARNING: Assignment of peak 759 not found in chemical shift list. *** WARNING: Assignment of peak 760 not found in chemical shift list. *** WARNING: Assignment of peak 761 not found in chemical shift list. *** WARNING: Assignment of peak 762 not found in chemical shift list. *** WARNING: Assignment of peak 763 not found in chemical shift list. *** WARNING: Assignment of peak 764 not found in chemical shift list. *** WARNING: Assignment of peak 765 not found in chemical shift list. *** WARNING: Assignment of peak 767 not found in chemical shift list. *** WARNING: Assignment of peak 775 not found in chemical shift list. *** WARNING: Assignment of peak 776 not found in chemical shift list. *** WARNING: Assignment of peak 777 not found in chemical shift list. *** WARNING: Assignment of peak 778 not found in chemical shift list. *** WARNING: Assignment of peak 782 not found in chemical shift list. *** WARNING: Assignment of peak 783 not found in chemical shift list. *** WARNING: Assignment of peak 784 not found in chemical shift list. *** WARNING: Assignment of peak 785 not found in chemical shift list. *** WARNING: Assignment of peak 791 not found in chemical shift list. *** WARNING: Assignment of peak 792 not found in chemical shift list. *** WARNING: Assignment of peak 793 not found in chemical shift list. *** WARNING: Assignment of peak 794 not found in chemical shift list. *** WARNING: Assignment of peak 797 not found in chemical shift list. *** WARNING: Assignment of peak 798 not found in chemical shift list. *** WARNING: Assignment of peak 799 not found in chemical shift list. *** WARNING: Assignment of peak 800 not found in chemical shift list. *** WARNING: Assignment of peak 801 not found in chemical shift list. *** WARNING: Assignment of peak 802 not found in chemical shift list. *** WARNING: Assignment of peak 803 not found in chemical shift list. *** WARNING: Assignment of peak 804 not found in chemical shift list. *** WARNING: Assignment of peak 805 not found in chemical shift list. *** WARNING: Assignment of peak 822 not found in chemical shift list. *** WARNING: Assignment of peak 858 not found in chemical shift list. *** WARNING: Assignment of peak 860 not found in chemical shift list. *** WARNING: Assignment of peak 861 not found in chemical shift list. *** WARNING: Assignment of peak 862 not found in chemical shift list. *** WARNING: Assignment of peak 864 not found in chemical shift list. *** WARNING: Assignment of peak 865 not found in chemical shift list. *** WARNING: Assignment of peak 867 not found in chemical shift list. *** WARNING: Assignment of peak 870 not found in chemical shift list. *** WARNING: Assignment of peak 871 not found in chemical shift list. *** WARNING: Assignment of peak 879 not found in chemical shift list. *** WARNING: Assignment of peak 880 not found in chemical shift list. *** WARNING: Assignment of peak 882 not found in chemical shift list. *** WARNING: Assignment of peak 883 not found in chemical shift list. *** WARNING: Assignment of peak 885 not found in chemical shift list. *** WARNING: Assignment of peak 906 not found in chemical shift list. *** WARNING: Assignment of peak 907 not found in chemical shift list. *** WARNING: Assignment of peak 908 not found in chemical shift list. *** WARNING: Assignment of peak 909 not found in chemical shift list. *** WARNING: Assignment of peak 910 not found in chemical shift list. *** WARNING: Assignment of peak 922 not found in chemical shift list. *** WARNING: Assignment of peak 926 not found in chemical shift list. *** WARNING: Assignment of peak 929 not found in chemical shift list. *** WARNING: Assignment of peak 930 not found in chemical shift list. *** WARNING: Assignment of peak 943 not found in chemical shift list. *** WARNING: Assignment of peak 950 not found in chemical shift list. *** WARNING: Assignment of peak 954 not found in chemical shift list. *** WARNING: Assignment of peak 968 not found in chemical shift list. *** WARNING: Assignment of peak 972 not found in chemical shift list. *** WARNING: Assignment of peak 973 not found in chemical shift list. *** WARNING: Assignment of peak 980 not found in chemical shift list. *** WARNING: Assignment of peak 981 not found in chemical shift list. *** WARNING: Assignment of peak 982 not found in chemical shift list. *** WARNING: Assignment of peak 983 not found in chemical shift list. *** WARNING: Assignment of peak 984 not found in chemical shift list. *** WARNING: Assignment of peak 1005 not found in chemical shift list. *** WARNING: Assignment of peak 1007 not found in chemical shift list. *** WARNING: Assignment of peak 1008 not found in chemical shift list. *** WARNING: Assignment of peak 1010 not found in chemical shift list. *** WARNING: Assignment of peak 1011 not found in chemical shift list. *** WARNING: Assignment of peak 1014 not found in chemical shift list. *** WARNING: Assignment of peak 1015 not found in chemical shift list. *** WARNING: Assignment of peak 1022 not found in chemical shift list. *** WARNING: Assignment of peak 1023 not found in chemical shift list. *** WARNING: Assignment of peak 1089 not found in chemical shift list. *** WARNING: Assignment of peak 1090 not found in chemical shift list. *** WARNING: Assignment of peak 1135 not found in chemical shift list. *** WARNING: Assignment of peak 1136 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 1137. *** WARNING: Assignment of peak 1138 not found in chemical shift list. *** WARNING: Assignment of peak 1176 not found in chemical shift list. *** WARNING: Assignment of peak 1177 not found in chemical shift list. *** WARNING: Assignment of peak 1178 not found in chemical shift list. *** WARNING: Assignment of peak 1179 not found in chemical shift list. *** WARNING: Assignment of peak 1180 not found in chemical shift list. *** WARNING: Assignment of peak 1181 not found in chemical shift list. *** WARNING: Assignment of peak 1182 not found in chemical shift list. *** WARNING: Assignment of peak 1183 not found in chemical shift list. *** WARNING: Assignment of peak 1184 not found in chemical shift list. *** WARNING: Assignment of peak 1185 not found in chemical shift list. *** WARNING: Assignment of peak 1186 not found in chemical shift list. *** WARNING: Assignment of peak 1187 not found in chemical shift list. *** WARNING: Assignment of peak 1188 not found in chemical shift list. *** WARNING: Assignment of peak 1243 not found in chemical shift list. *** WARNING: Assignment of peak 1244 not found in chemical shift list. *** WARNING: Assignment of peak 1245 not found in chemical shift list. *** WARNING: Assignment of peak 1246 not found in chemical shift list. *** WARNING: Assignment of peak 1247 not found in chemical shift list. *** WARNING: Assignment of peak 1248 not found in chemical shift list. *** WARNING: Assignment of peak 1249 not found in chemical shift list. *** WARNING: Assignment of peak 1250 not found in chemical shift list. *** WARNING: Assignment of peak 1251 not found in chemical shift list. *** WARNING: Assignment of peak 1283 not found in chemical shift list. *** WARNING: Assignment of peak 1284 not found in chemical shift list. *** WARNING: Assignment of peak 1285 not found in chemical shift list. *** WARNING: Assignment of peak 1477 not found in chemical shift list. *** WARNING: Assignment of peak 1499 not found in chemical shift list. *** WARNING: Assignment of peak 1500 not found in chemical shift list. *** WARNING: Assignment of peak 1501 not found in chemical shift list. *** WARNING: Assignment of peak 1502 not found in chemical shift list. *** WARNING: Assignment of peak 1503 not found in chemical shift list. *** WARNING: Assignment of peak 1531 not found in chemical shift list. *** WARNING: Assignment of peak 1534 not found in chemical shift list. *** WARNING: Assignment of peak 1535 not found in chemical shift list. *** WARNING: Assignment of peak 1536 not found in chemical shift list. *** WARNING: Assignment of peak 1537 not found in chemical shift list. *** WARNING: Assignment of peak 1538 not found in chemical shift list. *** WARNING: Assignment of peak 1595 not found in chemical shift list. *** WARNING: Assignment of peak 1596 not found in chemical shift list. *** WARNING: Assignment of peak 1631 not found in chemical shift list. *** WARNING: Assignment of peak 1632 not found in chemical shift list. *** WARNING: Assignment of peak 1633 not found in chemical shift list. *** WARNING: Assignment of peak 1634 not found in chemical shift list. *** WARNING: Assignment of peak 1635 not found in chemical shift list. *** WARNING: Assignment of peak 1636 not found in chemical shift list. *** WARNING: Assignment of peak 1667 not found in chemical shift list. *** WARNING: Assignment of peak 1668 not found in chemical shift list. *** WARNING: Assignment of peak 1669 not found in chemical shift list. *** WARNING: Assignment of peak 1670 not found in chemical shift list. *** WARNING: Assignment of peak 1687 not found in chemical shift list. *** WARNING: Assignment of peak 1688 not found in chemical shift list. *** WARNING: Assignment of peak 1689 not found in chemical shift list. *** WARNING: Assignment of peak 1690 not found in chemical shift list. *** WARNING: Assignment of peak 1691 not found in chemical shift list. *** WARNING: Assignment of peak 1692 not found in chemical shift list. *** WARNING: Assignment of peak 1693 not found in chemical shift list. *** WARNING: Assignment of peak 1694 not found in chemical shift list. *** WARNING: Assignment of peak 1727 not found in chemical shift list. *** WARNING: Assignment of peak 1728 not found in chemical shift list. *** WARNING: Assignment of peak 1765 not found in chemical shift list. *** WARNING: Assignment of peak 1817 not found in chemical shift list. *** WARNING: Assignment of peak 1818 not found in chemical shift list. Peak list "c13no.peaks" read, 1508 peaks, 447 assignments. - candid:loadlists: peaks set volume=abs(volume) Volume of 2544 peaks set. - candid:loadlists: peaks select none 0 of 2544 peaks, 0 of 2544 assignments selected. - candid:loadlists: peak unassign "! / **" Assignment of 2544 peaks deleted. - candid:loadlists: peaks select "! *, *" 2544 of 2544 peaks, 2544 of 2544 assignments selected. - candid: assign gamma=0.5 ambiguity=20 support=0.02..10.0 transposed=1.0 observa ble=1.0 structure=0.4 smooth=1.0 modify volume=0.05 rsupport=0.5 tsupport=0 .75 quality=0.2 Peaks: selected : 1036 with diagonal assignment : 56 without assignment possibility : 477 with one assignment possibility : 78 with multiple assignment possibilities : 425 with given assignment possibilities : 0 with unique volume contribution : 379 with multiple volume contributions : 124 eliminated by violation filter : 0 Peaks: selected : 1036 without assignment : 522 with assignment : 514 with unique assignment : 402 with multiple assignment : 112 with reference assignment : 0 with identical reference assignment : 0 with compatible reference assignment : 0 with incompatible reference assignment : 0 with additional reference assignment : 0 with additional assignment : 514 Atoms with eliminated volume contribution > 2.5: HN GLY 47 3.0 HN ARG+ 52 3.0 HN ALA 55 3.0 HN ILE 61 3.0 HN LYS+ 67 3.0 HN HIS 75 3.0 HN GLU- 85 3.0 Peaks: selected : 1508 with diagonal assignment : 146 without assignment possibility : 785 with one assignment possibility : 61 with multiple assignment possibilities : 516 with given assignment possibilities : 0 with unique volume contribution : 437 with multiple volume contributions : 140 eliminated by violation filter : 0 Peaks: selected : 1508 without assignment : 837 with assignment : 671 with unique assignment : 524 with multiple assignment : 147 with reference assignment : 447 with identical reference assignment : 269 with compatible reference assignment : 55 with incompatible reference assignment : 34 with additional reference assignment : 89 with additional assignment : 313 Atoms with eliminated volume contribution > 2.5: HB3 PRO 46 3.0 HG3 PRO 46 3.1 QB ALA 55 3.0 HB2 PHE 60 3.1 QG2 THR 64 5.9 HA ASN 65 3.1 HB3 ASN 65 5.0 HA ASP- 74 2.8 HB VAL 84 3.0 - candid: peaks select " ** list=1" 1036 of 2544 peaks, 1171 of 2886 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 6.75E+08 set for 873 atoms. - candid: peaks select " ** list=2" 1508 of 2544 peaks, 1715 of 2886 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 2.78E+08 set for 873 atoms. - candid: peaks unassign ** Assignment of 2886 peaks deleted. - candid: peaks select ** 2544 of 2544 peaks, 2544 of 2544 assignments selected. - candid: peaks select " ** list=1" 1036 of 2544 peaks, 1151 of 2843 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 2.71E+07 set for 873 atoms. - candid: peaks calibrate " ** list=1" 414 upper limits added, 0/40 at lower/upper bound, average 4.67 A. - candid: write upl n15no-cycle6.upl Distance constraint file "n15no-cycle6.upl" written, 414 upper limits, 526 assignments. - candid: caltab Distance constraints: -2.99 A: 1 0.2% 3.00-3.99 A: 38 9.2% 4.00-4.99 A: 246 59.4% 5.00-5.99 A: 129 31.2% 6.00- A: 0 0.0% All: 414 100.0% - candid: peaks select " ** list=2" 1508 of 2544 peaks, 1692 of 2843 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 1.88E+07 set for 873 atoms. - candid: peaks calibrate " ** list=2" 486 upper limits added, 1/75 at lower/upper bound, average 4.56 A. - candid: write upl c13no-cycle6.upl Distance constraint file "c13no-cycle6.upl" written, 486 upper limits, 609 assignments. - candid: caltab Distance constraints: -2.99 A: 10 2.1% 3.00-3.99 A: 97 20.0% 4.00-4.99 A: 215 44.2% 5.00-5.99 A: 164 33.7% 6.00- A: 0 0.0% All: 486 100.0% - candid: distance delete 609 distance constraints deleted. - candid: read upl n15no-cycle6.upl append Distance constraint file "n15no-cycle6.upl" read, 414 upper limits, 526 assignments. - candid: read upl c13no-cycle6.upl append Distance constraint file "c13no-cycle6.upl" read, 486 upper limits, 609 assignments. - candid: distance unique 181 duplicate distance constraints deleted. - candid: distance multiple 292 distance constraints deleted. - candid: write upl cycle6.upl Distance constraint file "cycle6.upl" written, 427 upper limits, 569 assignments. - candid: caltab Distance constraints: -2.99 A: 4 0.9% 3.00-3.99 A: 44 10.3% 4.00-4.99 A: 186 43.6% 5.00-5.99 A: 193 45.2% 6.00- A: 0 0.0% All: 427 100.0% - CANDID:ANNEAL: ./init - init: read lib /s/src/cyana-1.0.6/lib/cyana.lib Library file "/s/src/cyana-1.0.6/lib/cyana.lib" read, 50 residue types. - init: read seq bc019267.seq Sequence file "bc019267.seq" read, 46 residues. - CANDID:ANNEAL: read upl cycle6.upl Distance constraint file "cycle6.upl" read, 427 upper limits, 569 assignments. - CANDID:ANNEAL: read aco bc019267.aco Angle constraint file "bc019267.aco" read, 55 constraints for 55 angles. - CANDID:ANNEAL: calc_all structures=n steps=10000 100 structures selected. 100 random structures created (seed 24827). Structure annealed in 8 s, f = 10.3201. Structure annealed in 8 s, f = 6.84132. Structure annealed in 8 s, f = 12.2163. Structure annealed in 8 s, f = 9.16967. Structure annealed in 8 s, f = 9.00588. Structure annealed in 8 s, f = 12.5104. Structure annealed in 8 s, f = 13.2368. Structure annealed in 8 s, f = 8.38125. Structure annealed in 8 s, f = 15.1086. Structure annealed in 8 s, f = 7.14767. Structure annealed in 8 s, f = 7.43280. Structure annealed in 8 s, f = 8.90276. Structure annealed in 8 s, f = 7.38923. Structure annealed in 8 s, f = 19.3420. Structure annealed in 8 s, f = 10.1634. Structure annealed in 8 s, f = 12.2990. Structure annealed in 8 s, f = 12.6475. Structure annealed in 8 s, f = 12.2411. Structure annealed in 8 s, f = 11.5997. Structure annealed in 8 s, f = 9.01404. Structure annealed in 8 s, f = 15.4388. Structure annealed in 8 s, f = 5.95079. Structure annealed in 8 s, f = 7.04537. Structure annealed in 8 s, f = 12.4543. Structure annealed in 8 s, f = 8.99430. Structure annealed in 8 s, f = 15.7050. Structure annealed in 8 s, f = 7.97266. Structure annealed in 8 s, f = 9.42916. Structure annealed in 8 s, f = 8.36153. Structure annealed in 8 s, f = 14.0065. Structure annealed in 8 s, f = 7.53799. Structure annealed in 8 s, f = 12.9554. Structure annealed in 8 s, f = 7.42812. Structure annealed in 8 s, f = 13.0314. Structure annealed in 8 s, f = 17.4206. Structure annealed in 8 s, f = 7.47854. Structure annealed in 8 s, f = 10.0999. Structure annealed in 8 s, f = 8.22516. Structure annealed in 8 s, f = 11.7364. Structure annealed in 8 s, f = 11.4356. Structure annealed in 8 s, f = 8.86330. Structure annealed in 8 s, f = 8.23276. Structure annealed in 8 s, f = 9.20186. Structure annealed in 8 s, f = 12.0613. Structure annealed in 8 s, f = 8.03146. Structure annealed in 8 s, f = 14.2561. Structure annealed in 8 s, f = 12.9250. Structure annealed in 8 s, f = 12.1240. Structure annealed in 8 s, f = 8.09139. Structure annealed in 8 s, f = 17.6343. Structure annealed in 8 s, f = 7.67998. Structure annealed in 8 s, f = 9.21235. Structure annealed in 8 s, f = 6.62704. Structure annealed in 8 s, f = 7.12999. Structure annealed in 8 s, f = 25.3628. Structure annealed in 8 s, f = 14.4409. Structure annealed in 8 s, f = 11.4394. Structure annealed in 8 s, f = 9.40267. Structure annealed in 8 s, f = 10.1550. Structure annealed in 8 s, f = 7.32044. Structure annealed in 8 s, f = 11.7921. Structure annealed in 8 s, f = 10.9687. Structure annealed in 8 s, f = 6.80028. Structure annealed in 8 s, f = 17.0443. Structure annealed in 8 s, f = 7.37180. Structure annealed in 8 s, f = 11.4655. Structure annealed in 8 s, f = 10.7685. Structure annealed in 8 s, f = 12.7402. Structure annealed in 9 s, f = 7.20027. Structure annealed in 9 s, f = 11.1385. Structure annealed in 8 s, f = 12.6478. Structure annealed in 8 s, f = 12.4240. Structure annealed in 8 s, f = 11.6557. Structure annealed in 8 s, f = 10.6856. Structure annealed in 8 s, f = 10.6392. Structure annealed in 8 s, f = 7.59924. Structure annealed in 9 s, f = 22.2934. Structure annealed in 9 s, f = 19.9347. Structure annealed in 8 s, f = 8.94288. Structure annealed in 8 s, f = 8.27824. Structure annealed in 8 s, f = 8.74292. Structure annealed in 8 s, f = 7.16376. Structure annealed in 8 s, f = 31.9950. Structure annealed in 8 s, f = 13.1819. Structure annealed in 8 s, f = 6.89733. Structure annealed in 9 s, f = 7.27663. Structure annealed in 9 s, f = 20.8597. Structure annealed in 8 s, f = 12.8081. Structure annealed in 8 s, f = 13.6731. Structure annealed in 8 s, f = 14.5795. Structure annealed in 8 s, f = 7.61831. Structure annealed in 8 s, f = 9.83738. Structure annealed in 8 s, f = 17.4692. Structure annealed in 9 s, f = 18.3186. Structure annealed in 9 s, f = 7.78545. Structure annealed in 8 s, f = 13.4081. Structure annealed in 8 s, f = 7.31722. Structure annealed in 8 s, f = 11.6044. Structure annealed in 8 s, f = 8.50166. Structure annealed in 8 s, f = 14.8952. 100 structures finished in 104 s (1 s/structure). - CANDID:ANNEAL: overview cycle6 structures=20 cor 20 structures selected. Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 5.95 27 9.5 1.49 3 4.9 0.26 7 92.7 10.63 2 6.63 40 11.6 1.50 2 5.7 0.24 5 94.8 13.57 3 6.80 25 9.8 1.52 3 6.4 0.28 4 90.7 11.21 4 6.84 35 11.5 1.50 2 6.0 0.23 6 97.2 12.31 5 6.90 37 11.5 1.47 2 6.2 0.27 7 109.0 10.45 6 7.05 31 11.2 1.49 4 5.9 0.34 6 102.9 12.01 7 7.13 23 9.6 1.53 2 4.1 0.27 5 74.9 9.73 8 7.15 37 11.2 1.47 3 6.4 0.46 5 85.9 9.83 9 7.16 29 9.9 1.52 4 6.9 0.29 7 85.8 8.60 10 7.20 30 10.4 1.51 3 6.2 0.30 6 91.5 12.14 11 7.28 39 11.2 1.49 3 6.7 0.27 6 82.3 13.30 12 7.32 36 11.9 1.47 6 6.9 0.29 6 84.5 10.60 13 7.32 35 10.8 1.46 3 7.1 0.29 10 118.9 13.17 14 7.37 35 11.9 1.51 2 6.4 0.28 7 91.8 9.69 15 7.39 38 11.9 1.49 3 6.7 0.35 8 111.6 10.85 16 7.43 31 11.3 1.50 3 7.0 0.28 9 114.9 10.45 17 7.43 37 12.2 1.52 3 6.1 0.24 4 79.6 11.71 18 7.48 32 10.4 1.48 4 6.7 0.32 9 111.2 11.18 19 7.54 35 12.2 1.56 3 5.8 0.25 7 91.2 10.38 20 7.60 33 12.1 1.48 1 5.5 0.26 7 106.8 10.09 Ave 7.15 33 11.1 1.50 3 6.2 0.29 7 95.9 11.10 +/- 0.37 5 0.9 0.02 1 0.7 0.05 2 12.3 1.30 Min 5.95 23 9.5 1.46 1 4.1 0.23 4 74.9 8.60 Max 7.60 40 12.2 1.56 6 7.1 0.46 10 118.9 13.57 Overview file "cycle6.ovw" written. DG coordinate file "cycle6.cor" written, 20 conformers. =================== CANDID cycle 7 =================== - candid: ./init - init: read lib /s/src/cyana-1.0.6/lib/cyana.lib Library file "/s/src/cyana-1.0.6/lib/cyana.lib" read, 50 residue types. - init: read seq bc019267.seq Sequence file "bc019267.seq" read, 46 residues. - candid: read cor cycle6.cor DG coordinate file "cycle6.cor" read, 20 conformers. - candid: read upl cycle6.upl Distance constraint file "cycle6.upl" read, 427 upper limits, 569 assignments. - candid:loadlists: read prot bc019267.prot unknown=warn Chemical shift list "bc019267.prot" read, 463 chemical shifts. - candid:loadlists: read peaks n15no.peaks *** WARNING: Assignment of peak 1 not found in chemical shift list. *** WARNING: Assignment of peak 2 not found in chemical shift list. *** WARNING: Assignment of peak 3 not found in chemical shift list. *** WARNING: Assignment of peak 4 not found in chemical shift list. *** WARNING: Assignment of peak 5 not found in chemical shift list. *** WARNING: Assignment of peak 6 not found in chemical shift list. *** WARNING: Assignment of peak 7 not found in chemical shift list. *** WARNING: Assignment of peak 8 not found in chemical shift list. *** WARNING: Assignment of peak 9 not found in chemical shift list. *** WARNING: Assignment of peak 10 not found in chemical shift list. *** WARNING: Assignment of peak 11 not found in chemical shift list. *** WARNING: Assignment of peak 12 not found in chemical shift list. *** WARNING: Assignment of peak 13 not found in chemical shift list. *** WARNING: Assignment of peak 14 not found in chemical shift list. *** WARNING: Assignment of peak 15 not found in chemical shift list. *** WARNING: Assignment of peak 16 not found in chemical shift list. *** WARNING: Assignment of peak 17 not found in chemical shift list. *** WARNING: Assignment of peak 18 not found in chemical shift list. *** WARNING: Assignment of peak 19 not found in chemical shift list. *** WARNING: Assignment of peak 20 not found in chemical shift list. *** WARNING: Assignment of peak 21 not found in chemical shift list. *** WARNING: Assignment of peak 23 not found in chemical shift list. *** WARNING: Assignment of peak 24 not found in chemical shift list. *** WARNING: Assignment of peak 25 not found in chemical shift list. *** WARNING: Assignment of peak 26 not found in chemical shift list. *** WARNING: Assignment of peak 27 not found in chemical shift list. *** WARNING: Assignment of peak 28 not found in chemical shift list. *** WARNING: Assignment of peak 29 not found in chemical shift list. *** WARNING: Assignment of peak 30 not found in chemical shift list. *** WARNING: Assignment of peak 31 not found in chemical shift list. *** WARNING: Assignment of peak 39 not found in chemical shift list. *** WARNING: Assignment of peak 40 not found in chemical shift list. *** WARNING: Assignment of peak 41 not found in chemical shift list. *** WARNING: Assignment of peak 42 not found in chemical shift list. *** WARNING: Assignment of peak 43 not found in chemical shift list. *** WARNING: Assignment of peak 44 not found in chemical shift list. *** WARNING: Assignment of peak 45 not found in chemical shift list. *** WARNING: Assignment of peak 46 not found in chemical shift list. *** WARNING: Assignment of peak 47 not found in chemical shift list. *** WARNING: Assignment of peak 48 not found in chemical shift list. *** WARNING: Assignment of peak 49 not found in chemical shift list. *** WARNING: Assignment of peak 50 not found in chemical shift list. *** WARNING: Assignment of peak 51 not found in chemical shift list. *** WARNING: Assignment of peak 52 not found in chemical shift list. *** WARNING: Assignment of peak 53 not found in chemical shift list. *** WARNING: Assignment of peak 54 not found in chemical shift list. *** WARNING: Assignment of peak 55 not found in chemical shift list. *** WARNING: Assignment of peak 56 not found in chemical shift list. *** WARNING: Assignment of peak 57 not found in chemical shift list. *** WARNING: Assignment of peak 58 not found in chemical shift list. *** WARNING: Assignment of peak 59 not found in chemical shift list. *** WARNING: Assignment of peak 60 not found in chemical shift list. *** WARNING: Assignment of peak 61 not found in chemical shift list. *** WARNING: Assignment of peak 62 not found in chemical shift list. *** WARNING: Assignment of peak 63 not found in chemical shift list. *** WARNING: Assignment of peak 64 not found in chemical shift list. *** WARNING: Assignment of peak 65 not found in chemical shift list. *** WARNING: Assignment of peak 66 not found in chemical shift list. *** WARNING: Assignment of peak 67 not found in chemical shift list. *** WARNING: Assignment of peak 68 not found in chemical shift list. *** WARNING: Assignment of peak 69 not found in chemical shift list. *** WARNING: Assignment of peak 70 not found in chemical shift list. *** WARNING: Assignment of peak 71 not found in chemical shift list. *** WARNING: Assignment of peak 72 not found in chemical shift list. *** WARNING: Assignment of peak 73 not found in chemical shift list. *** WARNING: Assignment of peak 74 not found in chemical shift list. *** WARNING: Assignment of peak 75 not found in chemical shift list. *** WARNING: Assignment of peak 76 not found in chemical shift list. *** WARNING: Assignment of peak 77 not found in chemical shift list. *** WARNING: Assignment of peak 78 not found in chemical shift list. *** WARNING: Assignment of peak 79 not found in chemical shift list. *** WARNING: Assignment of peak 80 not found in chemical shift list. *** WARNING: Assignment of peak 81 not found in chemical shift list. *** WARNING: Assignment of peak 82 not found in chemical shift list. *** WARNING: Assignment of peak 83 not found in chemical shift list. *** WARNING: Assignment of peak 84 not found in chemical shift list. *** WARNING: Assignment of peak 85 not found in chemical shift list. *** WARNING: Assignment of peak 86 not found in chemical shift list. *** WARNING: Assignment of peak 87 not found in chemical shift list. *** WARNING: Assignment of peak 88 not found in chemical shift list. *** WARNING: Assignment of peak 89 not found in chemical shift list. *** WARNING: Assignment of peak 90 not found in chemical shift list. *** WARNING: Assignment of peak 91 not found in chemical shift list. *** WARNING: Assignment of peak 92 not found in chemical shift list. *** WARNING: Assignment of peak 93 not found in chemical shift list. *** WARNING: Assignment of peak 94 not found in chemical shift list. *** WARNING: Assignment of peak 95 not found in chemical shift list. *** WARNING: Assignment of peak 96 not found in chemical shift list. *** WARNING: Assignment of peak 98 not found in chemical shift list. *** WARNING: Assignment of peak 99 not found in chemical shift list. *** WARNING: Assignment of peak 100 not found in chemical shift list. *** WARNING: Assignment of peak 101 not found in chemical shift list. *** WARNING: Assignment of peak 102 not found in chemical shift list. *** WARNING: Assignment of peak 103 not found in chemical shift list. *** WARNING: Assignment of peak 106 not found in chemical shift list. *** WARNING: Assignment of peak 107 not found in chemical shift list. *** WARNING: Assignment of peak 108 not found in chemical shift list. *** WARNING: Assignment of peak 109 not found in chemical shift list. *** WARNING: Assignment of peak 110 not found in chemical shift list. *** WARNING: Assignment of peak 111 not found in chemical shift list. *** WARNING: Assignment of peak 112 not found in chemical shift list. *** WARNING: Assignment of peak 113 not found in chemical shift list. *** WARNING: Assignment of peak 114 not found in chemical shift list. *** WARNING: Assignment of peak 115 not found in chemical shift list. *** WARNING: Assignment of peak 116 not found in chemical shift list. *** WARNING: Assignment of peak 117 not found in chemical shift list. *** WARNING: Assignment of peak 118 not found in chemical shift list. *** WARNING: Assignment of peak 119 not found in chemical shift list. *** WARNING: Assignment of peak 121 not found in chemical shift list. *** WARNING: Assignment of peak 122 not found in chemical shift list. *** WARNING: Assignment of peak 123 not found in chemical shift list. *** WARNING: Assignment of peak 124 not found in chemical shift list. *** WARNING: Assignment of peak 125 not found in chemical shift list. *** WARNING: Assignment of peak 126 not found in chemical shift list. *** WARNING: Assignment of peak 127 not found in chemical shift list. *** WARNING: Assignment of peak 129 not found in chemical shift list. *** WARNING: Assignment of peak 130 not found in chemical shift list. *** WARNING: Assignment of peak 131 not found in chemical shift list. *** WARNING: Assignment of peak 132 not found in chemical shift list. *** WARNING: Assignment of peak 133 not found in chemical shift list. *** WARNING: Assignment of peak 134 not found in chemical shift list. *** WARNING: Assignment of peak 135 not found in chemical shift list. *** WARNING: Assignment of peak 136 not found in chemical shift list. *** WARNING: Assignment of peak 137 not found in chemical shift list. *** WARNING: Assignment of peak 138 not found in chemical shift list. *** WARNING: Assignment of peak 139 not found in chemical shift list. *** WARNING: Assignment of peak 140 not found in chemical shift list. *** WARNING: Assignment of peak 141 not found in chemical shift list. *** WARNING: Assignment of peak 142 not found in chemical shift list. *** WARNING: Assignment of peak 143 not found in chemical shift list. *** WARNING: Assignment of peak 144 not found in chemical shift list. *** WARNING: Assignment of peak 145 not found in chemical shift list. *** WARNING: Assignment of peak 146 not found in chemical shift list. *** WARNING: Assignment of peak 147 not found in chemical shift list. *** WARNING: Assignment of peak 148 not found in chemical shift list. *** WARNING: Assignment of peak 149 not found in chemical shift list. *** WARNING: Assignment of peak 150 not found in chemical shift list. *** WARNING: Assignment of peak 151 not found in chemical shift list. *** WARNING: Assignment of peak 152 not found in chemical shift list. *** WARNING: Assignment of peak 153 not found in chemical shift list. *** WARNING: Assignment of peak 154 not found in chemical shift list. *** WARNING: Assignment of peak 155 not found in chemical shift list. *** WARNING: Assignment of peak 157 not found in chemical shift list. *** WARNING: Assignment of peak 158 not found in chemical shift list. *** WARNING: Assignment of peak 159 not found in chemical shift list. *** WARNING: Assignment of peak 160 not found in chemical shift list. *** WARNING: Assignment of peak 161 not found in chemical shift list. *** WARNING: Assignment of peak 162 not found in chemical shift list. *** WARNING: Assignment of peak 163 not found in chemical shift list. *** WARNING: Assignment of peak 164 not found in chemical shift list. *** WARNING: Assignment of peak 165 not found in chemical shift list. *** WARNING: Assignment of peak 166 not found in chemical shift list. *** WARNING: Assignment of peak 167 not found in chemical shift list. *** WARNING: Assignment of peak 168 not found in chemical shift list. *** WARNING: Assignment of peak 170 not found in chemical shift list. *** WARNING: Assignment of peak 171 not found in chemical shift list. *** WARNING: Assignment of peak 172 not found in chemical shift list. *** WARNING: Assignment of peak 173 not found in chemical shift list. *** WARNING: Assignment of peak 174 not found in chemical shift list. *** WARNING: Assignment of peak 176 not found in chemical shift list. *** WARNING: Assignment of peak 177 not found in chemical shift list. *** WARNING: Assignment of peak 178 not found in chemical shift list. *** WARNING: Assignment of peak 180 not found in chemical shift list. *** WARNING: Assignment of peak 181 not found in chemical shift list. *** WARNING: Assignment of peak 182 not found in chemical shift list. *** WARNING: Assignment of peak 183 not found in chemical shift list. *** WARNING: Assignment of peak 184 not found in chemical shift list. *** WARNING: Assignment of peak 185 not found in chemical shift list. *** WARNING: Assignment of peak 186 not found in chemical shift list. *** WARNING: Assignment of peak 187 not found in chemical shift list. *** WARNING: Assignment of peak 188 not found in chemical shift list. *** WARNING: Assignment of peak 189 not found in chemical shift list. *** WARNING: Assignment of peak 191 not found in chemical shift list. *** WARNING: Assignment of peak 192 not found in chemical shift list. *** WARNING: Assignment of peak 193 not found in chemical shift list. *** WARNING: Assignment of peak 194 not found in chemical shift list. *** WARNING: Assignment of peak 196 not found in chemical shift list. *** WARNING: Assignment of peak 197 not found in chemical shift list. *** WARNING: Assignment of peak 199 not found in chemical shift list. *** WARNING: Assignment of peak 202 not found in chemical shift list. *** WARNING: Assignment of peak 203 not found in chemical shift list. *** WARNING: Assignment of peak 204 not found in chemical shift list. *** WARNING: Assignment of peak 205 not found in chemical shift list. *** WARNING: Assignment of peak 206 not found in chemical shift list. *** WARNING: Assignment of peak 207 not found in chemical shift list. *** WARNING: Assignment of peak 208 not found in chemical shift list. *** WARNING: Assignment of peak 209 not found in chemical shift list. *** WARNING: Assignment of peak 210 not found in chemical shift list. *** WARNING: Assignment of peak 211 not found in chemical shift list. *** WARNING: Assignment of peak 212 not found in chemical shift list. *** WARNING: Assignment of peak 213 not found in chemical shift list. *** WARNING: Assignment of peak 214 not found in chemical shift list. *** WARNING: Assignment of peak 216 not found in chemical shift list. *** WARNING: Assignment of peak 217 not found in chemical shift list. *** WARNING: Assignment of peak 218 not found in chemical shift list. *** WARNING: Assignment of peak 219 not found in chemical shift list. *** WARNING: Assignment of peak 220 not found in chemical shift list. *** WARNING: Assignment of peak 222 not found in chemical shift list. *** WARNING: Assignment of peak 223 not found in chemical shift list. *** WARNING: Assignment of peak 224 not found in chemical shift list. *** WARNING: Assignment of peak 225 not found in chemical shift list. *** WARNING: Assignment of peak 226 not found in chemical shift list. *** WARNING: Assignment of peak 227 not found in chemical shift list. *** WARNING: Assignment of peak 228 not found in chemical shift list. *** WARNING: Assignment of peak 229 not found in chemical shift list. *** WARNING: Assignment of peak 230 not found in chemical shift list. *** WARNING: Assignment of peak 231 not found in chemical shift list. *** WARNING: Assignment of peak 232 not found in chemical shift list. *** WARNING: Assignment of peak 233 not found in chemical shift list. *** WARNING: Assignment of peak 250 not found in chemical shift list. *** WARNING: Assignment of peak 251 not found in chemical shift list. *** WARNING: Assignment of peak 252 not found in chemical shift list. *** WARNING: Assignment of peak 253 not found in chemical shift list. *** WARNING: Assignment of peak 254 not found in chemical shift list. *** WARNING: Assignment of peak 255 not found in chemical shift list. *** WARNING: Assignment of peak 256 not found in chemical shift list. *** WARNING: Assignment of peak 257 not found in chemical shift list. *** WARNING: Assignment of peak 258 not found in chemical shift list. *** WARNING: Assignment of peak 259 not found in chemical shift list. *** WARNING: Assignment of peak 260 not found in chemical shift list. *** WARNING: Assignment of peak 261 not found in chemical shift list. *** WARNING: Assignment of peak 262 not found in chemical shift list. *** WARNING: Assignment of peak 263 not found in chemical shift list. *** WARNING: Assignment of peak 264 not found in chemical shift list. *** WARNING: Assignment of peak 265 not found in chemical shift list. *** WARNING: Assignment of peak 266 not found in chemical shift list. *** WARNING: Assignment of peak 267 not found in chemical shift list. *** WARNING: Assignment of peak 268 not found in chemical shift list. *** WARNING: Assignment of peak 269 not found in chemical shift list. *** WARNING: Assignment of peak 270 not found in chemical shift list. *** WARNING: Assignment of peak 278 not found in chemical shift list. *** WARNING: Assignment of peak 279 not found in chemical shift list. *** WARNING: Assignment of peak 280 not found in chemical shift list. *** WARNING: Assignment of peak 281 not found in chemical shift list. *** WARNING: Assignment of peak 282 not found in chemical shift list. *** WARNING: Assignment of peak 283 not found in chemical shift list. *** WARNING: Assignment of peak 284 not found in chemical shift list. *** WARNING: Assignment of peak 285 not found in chemical shift list. *** WARNING: Assignment of peak 286 not found in chemical shift list. *** WARNING: Assignment of peak 287 not found in chemical shift list. *** WARNING: Assignment of peak 288 not found in chemical shift list. *** WARNING: Assignment of peak 289 not found in chemical shift list. *** WARNING: Assignment of peak 290 not found in chemical shift list. *** WARNING: Assignment of peak 291 not found in chemical shift list. *** WARNING: Assignment of peak 292 not found in chemical shift list. *** WARNING: Assignment of peak 293 not found in chemical shift list. *** WARNING: Assignment of peak 294 not found in chemical shift list. *** WARNING: Assignment of peak 295 not found in chemical shift list. *** WARNING: Assignment of peak 296 not found in chemical shift list. *** WARNING: Assignment of peak 297 not found in chemical shift list. *** WARNING: Assignment of peak 298 not found in chemical shift list. *** WARNING: Assignment of peak 299 not found in chemical shift list. *** WARNING: Assignment of peak 300 not found in chemical shift list. *** WARNING: Assignment of peak 331 not found in chemical shift list. *** WARNING: Assignment of peak 335 not found in chemical shift list. *** WARNING: Assignment of peak 336 not found in chemical shift list. *** WARNING: Assignment of peak 337 not found in chemical shift list. *** WARNING: Assignment of peak 338 not found in chemical shift list. *** WARNING: Assignment of peak 340 not found in chemical shift list. *** WARNING: Assignment of peak 341 not found in chemical shift list. *** WARNING: Assignment of peak 342 not found in chemical shift list. *** WARNING: Assignment of peak 343 not found in chemical shift list. *** WARNING: Assignment of peak 345 not found in chemical shift list. *** WARNING: Assignment of peak 346 not found in chemical shift list. *** WARNING: Assignment of peak 347 not found in chemical shift list. *** WARNING: Assignment of peak 348 not found in chemical shift list. *** WARNING: Assignment of peak 349 not found in chemical shift list. *** WARNING: Assignment of peak 350 not found in chemical shift list. *** WARNING: Assignment of peak 351 not found in chemical shift list. *** WARNING: Assignment of peak 352 not found in chemical shift list. *** WARNING: Assignment of peak 353 not found in chemical shift list. *** WARNING: Assignment of peak 355 not found in chemical shift list. *** WARNING: Assignment of peak 356 not found in chemical shift list. *** WARNING: Assignment of peak 357 not found in chemical shift list. *** WARNING: Assignment of peak 358 not found in chemical shift list. *** WARNING: Assignment of peak 359 not found in chemical shift list. *** WARNING: Assignment of peak 360 not found in chemical shift list. *** WARNING: Assignment of peak 361 not found in chemical shift list. *** WARNING: Assignment of peak 362 not found in chemical shift list. *** WARNING: Assignment of peak 363 not found in chemical shift list. *** WARNING: Assignment of peak 364 not found in chemical shift list. *** WARNING: Assignment of peak 366 not found in chemical shift list. *** WARNING: Assignment of peak 367 not found in chemical shift list. *** WARNING: Assignment of peak 368 not found in chemical shift list. *** WARNING: Assignment of peak 371 not found in chemical shift list. *** WARNING: Assignment of peak 372 not found in chemical shift list. *** WARNING: Assignment of peak 373 not found in chemical shift list. *** WARNING: Assignment of peak 374 not found in chemical shift list. *** WARNING: Assignment of peak 375 not found in chemical shift list. *** WARNING: Assignment of peak 376 not found in chemical shift list. *** WARNING: Assignment of peak 377 not found in chemical shift list. *** WARNING: Assignment of peak 378 not found in chemical shift list. *** WARNING: Assignment of peak 379 not found in chemical shift list. *** WARNING: Assignment of peak 380 not found in chemical shift list. *** WARNING: Assignment of peak 381 not found in chemical shift list. *** WARNING: Assignment of peak 382 not found in chemical shift list. *** WARNING: Assignment of peak 383 not found in chemical shift list. *** WARNING: Assignment of peak 384 not found in chemical shift list. *** WARNING: Assignment of peak 385 not found in chemical shift list. *** WARNING: Assignment of peak 386 not found in chemical shift list. *** WARNING: Assignment of peak 388 not found in chemical shift list. *** WARNING: Assignment of peak 675 not found in chemical shift list. *** WARNING: Assignment of peak 676 not found in chemical shift list. *** WARNING: Assignment of peak 677 not found in chemical shift list. *** WARNING: Assignment of peak 678 not found in chemical shift list. *** WARNING: Assignment of peak 726 not found in chemical shift list. *** WARNING: Assignment of peak 728 not found in chemical shift list. *** WARNING: Assignment of peak 729 not found in chemical shift list. *** WARNING: Assignment of peak 730 not found in chemical shift list. *** WARNING: Assignment of peak 731 not found in chemical shift list. *** WARNING: Assignment of peak 732 not found in chemical shift list. *** WARNING: Assignment of peak 733 not found in chemical shift list. *** WARNING: Assignment of peak 734 not found in chemical shift list. *** WARNING: Assignment of peak 804 not found in chemical shift list. *** WARNING: Assignment of peak 805 not found in chemical shift list. *** WARNING: Assignment of peak 806 not found in chemical shift list. *** WARNING: Assignment of peak 807 not found in chemical shift list. *** WARNING: Assignment of peak 808 not found in chemical shift list. *** WARNING: Assignment of peak 809 not found in chemical shift list. *** WARNING: Assignment of peak 810 not found in chemical shift list. *** WARNING: Assignment of peak 889 not found in chemical shift list. *** WARNING: Assignment of peak 890 not found in chemical shift list. *** WARNING: Assignment of peak 891 not found in chemical shift list. *** WARNING: Assignment of peak 892 not found in chemical shift list. *** WARNING: Assignment of peak 910 not found in chemical shift list. *** WARNING: Assignment of peak 911 not found in chemical shift list. *** WARNING: Assignment of peak 912 not found in chemical shift list. *** WARNING: Assignment of peak 913 not found in chemical shift list. *** WARNING: Assignment of peak 914 not found in chemical shift list. *** WARNING: Assignment of peak 915 not found in chemical shift list. *** WARNING: Assignment of peak 916 not found in chemical shift list. *** WARNING: Assignment of peak 917 not found in chemical shift list. *** WARNING: Assignment of peak 918 not found in chemical shift list. *** WARNING: Assignment of peak 919 not found in chemical shift list. *** WARNING: Assignment of peak 939 not found in chemical shift list. *** WARNING: Assignment of peak 940 not found in chemical shift list. *** WARNING: Assignment of peak 941 not found in chemical shift list. *** WARNING: Assignment of peak 942 not found in chemical shift list. *** WARNING: Assignment of peak 943 not found in chemical shift list. *** WARNING: Assignment of peak 944 not found in chemical shift list. *** WARNING: Assignment of peak 972 not found in chemical shift list. *** WARNING: Assignment of peak 976 not found in chemical shift list. *** WARNING: Assignment of peak 978 not found in chemical shift list. *** WARNING: Assignment of peak 979 not found in chemical shift list. *** WARNING: Assignment of peak 980 not found in chemical shift list. *** WARNING: Assignment of peak 981 not found in chemical shift list. *** WARNING: Assignment of peak 982 not found in chemical shift list. *** WARNING: Assignment of peak 983 not found in chemical shift list. *** WARNING: Assignment of peak 984 not found in chemical shift list. *** WARNING: Assignment of peak 985 not found in chemical shift list. *** WARNING: Assignment of peak 989 not found in chemical shift list. *** WARNING: Assignment of peak 990 not found in chemical shift list. *** WARNING: Assignment of peak 991 not found in chemical shift list. *** WARNING: Assignment of peak 992 not found in chemical shift list. *** WARNING: Assignment of peak 993 not found in chemical shift list. *** WARNING: Assignment of peak 1503 not found in chemical shift list. *** WARNING: Assignment of peak 1504 not found in chemical shift list. *** WARNING: Assignment of peak 1505 not found in chemical shift list. *** WARNING: Assignment of peak 1516 not found in chemical shift list. *** WARNING: Assignment of peak 1517 not found in chemical shift list. Peak list "n15no.peaks" read, 1036 peaks, 0 assignments. - candid:loadlists: read prot bc019267.prot unknown=warn append Chemical shift list "bc019267.prot" read, 463 chemical shifts. - candid:loadlists: read peaks c13no.peaks append *** WARNING: Assignment of peak 11 not found in chemical shift list. *** WARNING: Assignment of peak 33 not found in chemical shift list. *** WARNING: Assignment of peak 34 not found in chemical shift list. *** WARNING: Assignment of peak 35 not found in chemical shift list. *** WARNING: Assignment of peak 37 not found in chemical shift list. *** WARNING: Assignment of peak 38 not found in chemical shift list. *** WARNING: Assignment of peak 42 not found in chemical shift list. *** WARNING: Assignment of peak 43 not found in chemical shift list. *** WARNING: Assignment of peak 44 not found in chemical shift list. *** WARNING: Assignment of peak 50 not found in chemical shift list. *** WARNING: Assignment of peak 51 not found in chemical shift list. *** WARNING: Assignment of peak 52 not found in chemical shift list. *** WARNING: Assignment of peak 58 not found in chemical shift list. *** WARNING: Assignment of peak 59 not found in chemical shift list. *** WARNING: Assignment of peak 60 not found in chemical shift list. *** WARNING: Assignment of peak 61 not found in chemical shift list. *** WARNING: Assignment of peak 70 not found in chemical shift list. *** WARNING: Assignment of peak 71 not found in chemical shift list. *** WARNING: Assignment of peak 73 not found in chemical shift list. *** WARNING: Assignment of peak 78 not found in chemical shift list. *** WARNING: Assignment of peak 79 not found in chemical shift list. *** WARNING: Assignment of peak 81 not found in chemical shift list. *** WARNING: Assignment of peak 83 not found in chemical shift list. *** WARNING: Assignment of peak 84 not found in chemical shift list. *** WARNING: Assignment of peak 92 not found in chemical shift list. *** WARNING: Assignment of peak 100 not found in chemical shift list. *** WARNING: Assignment of peak 101 not found in chemical shift list. *** WARNING: Assignment of peak 106 not found in chemical shift list. *** WARNING: Assignment of peak 107 not found in chemical shift list. *** WARNING: Assignment of peak 109 not found in chemical shift list. *** WARNING: Assignment of peak 112 not found in chemical shift list. *** WARNING: Assignment of peak 113 not found in chemical shift list. *** WARNING: Assignment of peak 114 not found in chemical shift list. *** WARNING: Assignment of peak 115 not found in chemical shift list. *** WARNING: Assignment of peak 117 not found in chemical shift list. *** WARNING: Assignment of peak 118 not found in chemical shift list. *** WARNING: Assignment of peak 120 not found in chemical shift list. *** WARNING: Assignment of peak 123 not found in chemical shift list. *** WARNING: Assignment of peak 124 not found in chemical shift list. *** WARNING: Assignment of peak 125 not found in chemical shift list. *** WARNING: Assignment of peak 126 not found in chemical shift list. *** WARNING: Assignment of peak 127 not found in chemical shift list. *** WARNING: Assignment of peak 132 not found in chemical shift list. *** WARNING: Assignment of peak 133 not found in chemical shift list. *** WARNING: Assignment of peak 134 not found in chemical shift list. *** WARNING: Assignment of peak 153 not found in chemical shift list. *** WARNING: Assignment of peak 155 not found in chemical shift list. *** WARNING: Assignment of peak 164 not found in chemical shift list. *** WARNING: Assignment of peak 166 not found in chemical shift list. *** WARNING: Assignment of peak 172 not found in chemical shift list. *** WARNING: Assignment of peak 175 not found in chemical shift list. *** WARNING: Assignment of peak 176 not found in chemical shift list. *** WARNING: Assignment of peak 177 not found in chemical shift list. *** WARNING: Assignment of peak 178 not found in chemical shift list. *** WARNING: Assignment of peak 198 not found in chemical shift list. *** WARNING: Assignment of peak 199 not found in chemical shift list. *** WARNING: Assignment of peak 200 not found in chemical shift list. *** WARNING: Assignment of peak 209 not found in chemical shift list. *** WARNING: Assignment of peak 211 not found in chemical shift list. *** WARNING: Assignment of peak 212 not found in chemical shift list. *** WARNING: Assignment of peak 213 not found in chemical shift list. *** WARNING: Assignment of peak 214 not found in chemical shift list. *** WARNING: Assignment of peak 215 not found in chemical shift list. *** WARNING: Assignment of peak 230 not found in chemical shift list. *** WARNING: Assignment of peak 231 not found in chemical shift list. *** WARNING: Assignment of peak 232 not found in chemical shift list. *** WARNING: Assignment of peak 233 not found in chemical shift list. *** WARNING: Assignment of peak 234 not found in chemical shift list. *** WARNING: Assignment of peak 236 not found in chemical shift list. *** WARNING: Assignment of peak 237 not found in chemical shift list. *** WARNING: Assignment of peak 238 not found in chemical shift list. *** WARNING: Assignment of peak 249 not found in chemical shift list. *** WARNING: Assignment of peak 251 not found in chemical shift list. *** WARNING: Assignment of peak 252 not found in chemical shift list. *** WARNING: Assignment of peak 260 not found in chemical shift list. *** WARNING: Assignment of peak 262 not found in chemical shift list. *** WARNING: Assignment of peak 263 not found in chemical shift list. *** WARNING: Assignment of peak 264 not found in chemical shift list. *** WARNING: Assignment of peak 265 not found in chemical shift list. *** WARNING: Assignment of peak 267 not found in chemical shift list. *** WARNING: Assignment of peak 274 not found in chemical shift list. *** WARNING: Assignment of peak 275 not found in chemical shift list. *** WARNING: Assignment of peak 276 not found in chemical shift list. *** WARNING: Assignment of peak 277 not found in chemical shift list. *** WARNING: Assignment of peak 278 not found in chemical shift list. *** WARNING: Assignment of peak 279 not found in chemical shift list. *** WARNING: Assignment of peak 280 not found in chemical shift list. *** WARNING: Assignment of peak 285 not found in chemical shift list. *** WARNING: Assignment of peak 286 not found in chemical shift list. *** WARNING: Assignment of peak 287 not found in chemical shift list. *** WARNING: Assignment of peak 288 not found in chemical shift list. *** WARNING: Assignment of peak 298 not found in chemical shift list. *** WARNING: Assignment of peak 299 not found in chemical shift list. *** WARNING: Assignment of peak 301 not found in chemical shift list. *** WARNING: Assignment of peak 302 not found in chemical shift list. *** WARNING: Assignment of peak 303 not found in chemical shift list. *** WARNING: Assignment of peak 304 not found in chemical shift list. *** WARNING: Assignment of peak 305 not found in chemical shift list. *** WARNING: Assignment of peak 306 not found in chemical shift list. *** WARNING: Assignment of peak 307 not found in chemical shift list. *** WARNING: Assignment of peak 308 not found in chemical shift list. *** WARNING: Assignment of peak 310 not found in chemical shift list. *** WARNING: Assignment of peak 320 not found in chemical shift list. *** WARNING: Assignment of peak 321 not found in chemical shift list. *** WARNING: Assignment of peak 322 not found in chemical shift list. *** WARNING: Assignment of peak 324 not found in chemical shift list. *** WARNING: Assignment of peak 334 not found in chemical shift list. *** WARNING: Assignment of peak 345 not found in chemical shift list. *** WARNING: Assignment of peak 349 not found in chemical shift list. *** WARNING: Assignment of peak 353 not found in chemical shift list. *** WARNING: Assignment of peak 355 not found in chemical shift list. *** WARNING: Assignment of peak 357 not found in chemical shift list. *** WARNING: Assignment of peak 358 not found in chemical shift list. *** WARNING: Assignment of peak 359 not found in chemical shift list. *** WARNING: Assignment of peak 360 not found in chemical shift list. *** WARNING: Assignment of peak 361 not found in chemical shift list. *** WARNING: Assignment of peak 364 not found in chemical shift list. *** WARNING: Assignment of peak 365 not found in chemical shift list. *** WARNING: Assignment of peak 366 not found in chemical shift list. *** WARNING: Assignment of peak 368 not found in chemical shift list. *** WARNING: Assignment of peak 372 not found in chemical shift list. *** WARNING: Assignment of peak 373 not found in chemical shift list. *** WARNING: Assignment of peak 380 not found in chemical shift list. *** WARNING: Assignment of peak 384 not found in chemical shift list. *** WARNING: Assignment of peak 385 not found in chemical shift list. *** WARNING: Assignment of peak 389 not found in chemical shift list. *** WARNING: Assignment of peak 390 not found in chemical shift list. *** WARNING: Assignment of peak 391 not found in chemical shift list. *** WARNING: Assignment of peak 392 not found in chemical shift list. *** WARNING: Assignment of peak 393 not found in chemical shift list. *** WARNING: Assignment of peak 398 not found in chemical shift list. *** WARNING: Assignment of peak 399 not found in chemical shift list. *** WARNING: Assignment of peak 400 not found in chemical shift list. *** WARNING: Assignment of peak 401 not found in chemical shift list. *** WARNING: Assignment of peak 404 not found in chemical shift list. *** WARNING: Assignment of peak 407 not found in chemical shift list. *** WARNING: Assignment of peak 408 not found in chemical shift list. *** WARNING: Assignment of peak 409 not found in chemical shift list. *** WARNING: Assignment of peak 410 not found in chemical shift list. *** WARNING: Assignment of peak 411 not found in chemical shift list. *** WARNING: Assignment of peak 413 not found in chemical shift list. *** WARNING: Assignment of peak 414 not found in chemical shift list. *** WARNING: Assignment of peak 415 not found in chemical shift list. *** WARNING: Assignment of peak 416 not found in chemical shift list. *** WARNING: Assignment of peak 417 not found in chemical shift list. *** WARNING: Assignment of peak 431 not found in chemical shift list. *** WARNING: Assignment of peak 435 not found in chemical shift list. *** WARNING: Assignment of peak 439 not found in chemical shift list. *** WARNING: Assignment of peak 440 not found in chemical shift list. *** WARNING: Assignment of peak 441 not found in chemical shift list. *** WARNING: Assignment of peak 444 not found in chemical shift list. *** WARNING: Assignment of peak 449 not found in chemical shift list. *** WARNING: Assignment of peak 453 not found in chemical shift list. *** WARNING: Assignment of peak 454 not found in chemical shift list. *** WARNING: Assignment of peak 455 not found in chemical shift list. *** WARNING: Assignment of peak 456 not found in chemical shift list. *** WARNING: Assignment of peak 457 not found in chemical shift list. *** WARNING: Assignment of peak 461 not found in chemical shift list. *** WARNING: Assignment of peak 463 not found in chemical shift list. *** WARNING: Assignment of peak 467 not found in chemical shift list. *** WARNING: Assignment of peak 475 not found in chemical shift list. *** WARNING: Assignment of peak 476 not found in chemical shift list. *** WARNING: Assignment of peak 477 not found in chemical shift list. *** WARNING: Assignment of peak 490 not found in chemical shift list. *** WARNING: Assignment of peak 493 not found in chemical shift list. *** WARNING: Assignment of peak 501 not found in chemical shift list. *** WARNING: Assignment of peak 510 not found in chemical shift list. *** WARNING: Assignment of peak 511 not found in chemical shift list. *** WARNING: Assignment of peak 512 not found in chemical shift list. *** WARNING: Assignment of peak 513 not found in chemical shift list. *** WARNING: Assignment of peak 514 not found in chemical shift list. *** WARNING: Assignment of peak 517 not found in chemical shift list. *** WARNING: Assignment of peak 519 not found in chemical shift list. *** WARNING: Assignment of peak 527 not found in chemical shift list. *** WARNING: Assignment of peak 541 not found in chemical shift list. *** WARNING: Assignment of peak 552 not found in chemical shift list. *** WARNING: Assignment of peak 553 not found in chemical shift list. *** WARNING: Assignment of peak 554 not found in chemical shift list. *** WARNING: Assignment of peak 560 not found in chemical shift list. *** WARNING: Assignment of peak 561 not found in chemical shift list. *** WARNING: Assignment of peak 562 not found in chemical shift list. *** WARNING: Assignment of peak 563 not found in chemical shift list. *** WARNING: Assignment of peak 564 not found in chemical shift list. *** WARNING: Assignment of peak 565 not found in chemical shift list. *** WARNING: Assignment of peak 567 not found in chemical shift list. *** WARNING: Assignment of peak 568 not found in chemical shift list. *** WARNING: Assignment of peak 569 not found in chemical shift list. *** WARNING: Assignment of peak 570 not found in chemical shift list. *** WARNING: Assignment of peak 571 not found in chemical shift list. *** WARNING: Assignment of peak 572 not found in chemical shift list. *** WARNING: Assignment of peak 573 not found in chemical shift list. *** WARNING: Assignment of peak 574 not found in chemical shift list. *** WARNING: Assignment of peak 576 not found in chemical shift list. *** WARNING: Assignment of peak 578 not found in chemical shift list. *** WARNING: Assignment of peak 579 not found in chemical shift list. *** WARNING: Assignment of peak 580 not found in chemical shift list. *** WARNING: Assignment of peak 581 not found in chemical shift list. *** WARNING: Assignment of peak 588 not found in chemical shift list. *** WARNING: Assignment of peak 590 not found in chemical shift list. *** WARNING: Assignment of peak 591 not found in chemical shift list. *** WARNING: Assignment of peak 592 not found in chemical shift list. *** WARNING: Assignment of peak 593 not found in chemical shift list. *** WARNING: Assignment of peak 595 not found in chemical shift list. *** WARNING: Assignment of peak 597 not found in chemical shift list. *** WARNING: Assignment of peak 600 not found in chemical shift list. *** WARNING: Assignment of peak 603 not found in chemical shift list. *** WARNING: Assignment of peak 605 not found in chemical shift list. *** WARNING: Assignment of peak 606 not found in chemical shift list. *** WARNING: Assignment of peak 607 not found in chemical shift list. *** WARNING: Assignment of peak 609 not found in chemical shift list. *** WARNING: Assignment of peak 611 not found in chemical shift list. *** WARNING: Assignment of peak 613 not found in chemical shift list. *** WARNING: Assignment of peak 614 not found in chemical shift list. *** WARNING: Assignment of peak 615 not found in chemical shift list. *** WARNING: Assignment of peak 618 not found in chemical shift list. *** WARNING: Assignment of peak 619 not found in chemical shift list. *** WARNING: Assignment of peak 620 not found in chemical shift list. *** WARNING: Assignment of peak 621 not found in chemical shift list. *** WARNING: Assignment of peak 622 not found in chemical shift list. *** WARNING: Assignment of peak 623 not found in chemical shift list. *** WARNING: Assignment of peak 624 not found in chemical shift list. *** WARNING: Assignment of peak 627 not found in chemical shift list. *** WARNING: Assignment of peak 628 not found in chemical shift list. *** WARNING: Assignment of peak 629 not found in chemical shift list. *** WARNING: Assignment of peak 630 not found in chemical shift list. *** WARNING: Assignment of peak 631 not found in chemical shift list. *** WARNING: Assignment of peak 632 not found in chemical shift list. *** WARNING: Assignment of peak 633 not found in chemical shift list. *** WARNING: Assignment of peak 635 not found in chemical shift list. *** WARNING: Assignment of peak 637 not found in chemical shift list. *** WARNING: Assignment of peak 638 not found in chemical shift list. *** WARNING: Assignment of peak 641 not found in chemical shift list. *** WARNING: Assignment of peak 643 not found in chemical shift list. *** WARNING: Assignment of peak 644 not found in chemical shift list. *** WARNING: Assignment of peak 647 not found in chemical shift list. *** WARNING: Assignment of peak 648 not found in chemical shift list. *** WARNING: Assignment of peak 649 not found in chemical shift list. *** WARNING: Assignment of peak 650 not found in chemical shift list. *** WARNING: Assignment of peak 652 not found in chemical shift list. *** WARNING: Assignment of peak 653 not found in chemical shift list. *** WARNING: Assignment of peak 656 not found in chemical shift list. *** WARNING: Assignment of peak 661 not found in chemical shift list. *** WARNING: Assignment of peak 662 not found in chemical shift list. *** WARNING: Assignment of peak 663 not found in chemical shift list. *** WARNING: Assignment of peak 664 not found in chemical shift list. *** WARNING: Assignment of peak 667 not found in chemical shift list. *** WARNING: Assignment of peak 668 not found in chemical shift list. *** WARNING: Assignment of peak 669 not found in chemical shift list. *** WARNING: Assignment of peak 671 not found in chemical shift list. *** WARNING: Assignment of peak 672 not found in chemical shift list. *** WARNING: Assignment of peak 673 not found in chemical shift list. *** WARNING: Assignment of peak 678 not found in chemical shift list. *** WARNING: Assignment of peak 681 not found in chemical shift list. *** WARNING: Assignment of peak 682 not found in chemical shift list. *** WARNING: Assignment of peak 683 not found in chemical shift list. *** WARNING: Assignment of peak 684 not found in chemical shift list. *** WARNING: Assignment of peak 685 not found in chemical shift list. *** WARNING: Assignment of peak 687 not found in chemical shift list. *** WARNING: Assignment of peak 697 not found in chemical shift list. *** WARNING: Assignment of peak 698 not found in chemical shift list. *** WARNING: Assignment of peak 699 not found in chemical shift list. *** WARNING: Assignment of peak 700 not found in chemical shift list. *** WARNING: Assignment of peak 701 not found in chemical shift list. *** WARNING: Assignment of peak 702 not found in chemical shift list. *** WARNING: Assignment of peak 703 not found in chemical shift list. *** WARNING: Assignment of peak 704 not found in chemical shift list. *** WARNING: Assignment of peak 705 not found in chemical shift list. *** WARNING: Assignment of peak 706 not found in chemical shift list. *** WARNING: Assignment of peak 707 not found in chemical shift list. *** WARNING: Assignment of peak 708 not found in chemical shift list. *** WARNING: Assignment of peak 710 not found in chemical shift list. *** WARNING: Assignment of peak 715 not found in chemical shift list. *** WARNING: Assignment of peak 721 not found in chemical shift list. *** WARNING: Assignment of peak 722 not found in chemical shift list. *** WARNING: Assignment of peak 727 not found in chemical shift list. *** WARNING: Assignment of peak 734 not found in chemical shift list. *** WARNING: Assignment of peak 739 not found in chemical shift list. *** WARNING: Assignment of peak 740 not found in chemical shift list. *** WARNING: Assignment of peak 741 not found in chemical shift list. *** WARNING: Assignment of peak 748 not found in chemical shift list. *** WARNING: Assignment of peak 757 not found in chemical shift list. *** WARNING: Assignment of peak 758 not found in chemical shift list. *** WARNING: Assignment of peak 759 not found in chemical shift list. *** WARNING: Assignment of peak 760 not found in chemical shift list. *** WARNING: Assignment of peak 761 not found in chemical shift list. *** WARNING: Assignment of peak 762 not found in chemical shift list. *** WARNING: Assignment of peak 763 not found in chemical shift list. *** WARNING: Assignment of peak 764 not found in chemical shift list. *** WARNING: Assignment of peak 765 not found in chemical shift list. *** WARNING: Assignment of peak 767 not found in chemical shift list. *** WARNING: Assignment of peak 775 not found in chemical shift list. *** WARNING: Assignment of peak 776 not found in chemical shift list. *** WARNING: Assignment of peak 777 not found in chemical shift list. *** WARNING: Assignment of peak 778 not found in chemical shift list. *** WARNING: Assignment of peak 782 not found in chemical shift list. *** WARNING: Assignment of peak 783 not found in chemical shift list. *** WARNING: Assignment of peak 784 not found in chemical shift list. *** WARNING: Assignment of peak 785 not found in chemical shift list. *** WARNING: Assignment of peak 791 not found in chemical shift list. *** WARNING: Assignment of peak 792 not found in chemical shift list. *** WARNING: Assignment of peak 793 not found in chemical shift list. *** WARNING: Assignment of peak 794 not found in chemical shift list. *** WARNING: Assignment of peak 797 not found in chemical shift list. *** WARNING: Assignment of peak 798 not found in chemical shift list. *** WARNING: Assignment of peak 799 not found in chemical shift list. *** WARNING: Assignment of peak 800 not found in chemical shift list. *** WARNING: Assignment of peak 801 not found in chemical shift list. *** WARNING: Assignment of peak 802 not found in chemical shift list. *** WARNING: Assignment of peak 803 not found in chemical shift list. *** WARNING: Assignment of peak 804 not found in chemical shift list. *** WARNING: Assignment of peak 805 not found in chemical shift list. *** WARNING: Assignment of peak 822 not found in chemical shift list. *** WARNING: Assignment of peak 858 not found in chemical shift list. *** WARNING: Assignment of peak 860 not found in chemical shift list. *** WARNING: Assignment of peak 861 not found in chemical shift list. *** WARNING: Assignment of peak 862 not found in chemical shift list. *** WARNING: Assignment of peak 864 not found in chemical shift list. *** WARNING: Assignment of peak 865 not found in chemical shift list. *** WARNING: Assignment of peak 867 not found in chemical shift list. *** WARNING: Assignment of peak 870 not found in chemical shift list. *** WARNING: Assignment of peak 871 not found in chemical shift list. *** WARNING: Assignment of peak 879 not found in chemical shift list. *** WARNING: Assignment of peak 880 not found in chemical shift list. *** WARNING: Assignment of peak 882 not found in chemical shift list. *** WARNING: Assignment of peak 883 not found in chemical shift list. *** WARNING: Assignment of peak 885 not found in chemical shift list. *** WARNING: Assignment of peak 906 not found in chemical shift list. *** WARNING: Assignment of peak 907 not found in chemical shift list. *** WARNING: Assignment of peak 908 not found in chemical shift list. *** WARNING: Assignment of peak 909 not found in chemical shift list. *** WARNING: Assignment of peak 910 not found in chemical shift list. *** WARNING: Assignment of peak 922 not found in chemical shift list. *** WARNING: Assignment of peak 926 not found in chemical shift list. *** WARNING: Assignment of peak 929 not found in chemical shift list. *** WARNING: Assignment of peak 930 not found in chemical shift list. *** WARNING: Assignment of peak 943 not found in chemical shift list. *** WARNING: Assignment of peak 950 not found in chemical shift list. *** WARNING: Assignment of peak 954 not found in chemical shift list. *** WARNING: Assignment of peak 968 not found in chemical shift list. *** WARNING: Assignment of peak 972 not found in chemical shift list. *** WARNING: Assignment of peak 973 not found in chemical shift list. *** WARNING: Assignment of peak 980 not found in chemical shift list. *** WARNING: Assignment of peak 981 not found in chemical shift list. *** WARNING: Assignment of peak 982 not found in chemical shift list. *** WARNING: Assignment of peak 983 not found in chemical shift list. *** WARNING: Assignment of peak 984 not found in chemical shift list. *** WARNING: Assignment of peak 1005 not found in chemical shift list. *** WARNING: Assignment of peak 1007 not found in chemical shift list. *** WARNING: Assignment of peak 1008 not found in chemical shift list. *** WARNING: Assignment of peak 1010 not found in chemical shift list. *** WARNING: Assignment of peak 1011 not found in chemical shift list. *** WARNING: Assignment of peak 1014 not found in chemical shift list. *** WARNING: Assignment of peak 1015 not found in chemical shift list. *** WARNING: Assignment of peak 1022 not found in chemical shift list. *** WARNING: Assignment of peak 1023 not found in chemical shift list. *** WARNING: Assignment of peak 1089 not found in chemical shift list. *** WARNING: Assignment of peak 1090 not found in chemical shift list. *** WARNING: Assignment of peak 1135 not found in chemical shift list. *** WARNING: Assignment of peak 1136 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 1137. *** WARNING: Assignment of peak 1138 not found in chemical shift list. *** WARNING: Assignment of peak 1176 not found in chemical shift list. *** WARNING: Assignment of peak 1177 not found in chemical shift list. *** WARNING: Assignment of peak 1178 not found in chemical shift list. *** WARNING: Assignment of peak 1179 not found in chemical shift list. *** WARNING: Assignment of peak 1180 not found in chemical shift list. *** WARNING: Assignment of peak 1181 not found in chemical shift list. *** WARNING: Assignment of peak 1182 not found in chemical shift list. *** WARNING: Assignment of peak 1183 not found in chemical shift list. *** WARNING: Assignment of peak 1184 not found in chemical shift list. *** WARNING: Assignment of peak 1185 not found in chemical shift list. *** WARNING: Assignment of peak 1186 not found in chemical shift list. *** WARNING: Assignment of peak 1187 not found in chemical shift list. *** WARNING: Assignment of peak 1188 not found in chemical shift list. *** WARNING: Assignment of peak 1243 not found in chemical shift list. *** WARNING: Assignment of peak 1244 not found in chemical shift list. *** WARNING: Assignment of peak 1245 not found in chemical shift list. *** WARNING: Assignment of peak 1246 not found in chemical shift list. *** WARNING: Assignment of peak 1247 not found in chemical shift list. *** WARNING: Assignment of peak 1248 not found in chemical shift list. *** WARNING: Assignment of peak 1249 not found in chemical shift list. *** WARNING: Assignment of peak 1250 not found in chemical shift list. *** WARNING: Assignment of peak 1251 not found in chemical shift list. *** WARNING: Assignment of peak 1283 not found in chemical shift list. *** WARNING: Assignment of peak 1284 not found in chemical shift list. *** WARNING: Assignment of peak 1285 not found in chemical shift list. *** WARNING: Assignment of peak 1477 not found in chemical shift list. *** WARNING: Assignment of peak 1499 not found in chemical shift list. *** WARNING: Assignment of peak 1500 not found in chemical shift list. *** WARNING: Assignment of peak 1501 not found in chemical shift list. *** WARNING: Assignment of peak 1502 not found in chemical shift list. *** WARNING: Assignment of peak 1503 not found in chemical shift list. *** WARNING: Assignment of peak 1531 not found in chemical shift list. *** WARNING: Assignment of peak 1534 not found in chemical shift list. *** WARNING: Assignment of peak 1535 not found in chemical shift list. *** WARNING: Assignment of peak 1536 not found in chemical shift list. *** WARNING: Assignment of peak 1537 not found in chemical shift list. *** WARNING: Assignment of peak 1538 not found in chemical shift list. *** WARNING: Assignment of peak 1595 not found in chemical shift list. *** WARNING: Assignment of peak 1596 not found in chemical shift list. *** WARNING: Assignment of peak 1631 not found in chemical shift list. *** WARNING: Assignment of peak 1632 not found in chemical shift list. *** WARNING: Assignment of peak 1633 not found in chemical shift list. *** WARNING: Assignment of peak 1634 not found in chemical shift list. *** WARNING: Assignment of peak 1635 not found in chemical shift list. *** WARNING: Assignment of peak 1636 not found in chemical shift list. *** WARNING: Assignment of peak 1667 not found in chemical shift list. *** WARNING: Assignment of peak 1668 not found in chemical shift list. *** WARNING: Assignment of peak 1669 not found in chemical shift list. *** WARNING: Assignment of peak 1670 not found in chemical shift list. *** WARNING: Assignment of peak 1687 not found in chemical shift list. *** WARNING: Assignment of peak 1688 not found in chemical shift list. *** WARNING: Assignment of peak 1689 not found in chemical shift list. *** WARNING: Assignment of peak 1690 not found in chemical shift list. *** WARNING: Assignment of peak 1691 not found in chemical shift list. *** WARNING: Assignment of peak 1692 not found in chemical shift list. *** WARNING: Assignment of peak 1693 not found in chemical shift list. *** WARNING: Assignment of peak 1694 not found in chemical shift list. *** WARNING: Assignment of peak 1727 not found in chemical shift list. *** WARNING: Assignment of peak 1728 not found in chemical shift list. *** WARNING: Assignment of peak 1765 not found in chemical shift list. *** WARNING: Assignment of peak 1817 not found in chemical shift list. *** WARNING: Assignment of peak 1818 not found in chemical shift list. Peak list "c13no.peaks" read, 1508 peaks, 447 assignments. - candid:loadlists: peaks set volume=abs(volume) Volume of 2544 peaks set. - candid:loadlists: peaks select none 0 of 2544 peaks, 0 of 2544 assignments selected. - candid:loadlists: peak unassign "! / **" Assignment of 2544 peaks deleted. - candid:loadlists: peaks select "! *, *" 2544 of 2544 peaks, 2544 of 2544 assignments selected. - candid: assign gamma=0.5 ambiguity=1 support=0.02..10.0 transposed=1.0 observab le=1.0 structure=0.4 smooth=1.0 modify tendency volume=0.33 rsupport=0.5 ts upport=0.75 quality=0.2 Peaks: selected : 1036 with diagonal assignment : 56 without assignment possibility : 477 with one assignment possibility : 78 with multiple assignment possibilities : 425 with given assignment possibilities : 0 with unique volume contribution : 501 with multiple volume contributions : 0 eliminated by violation filter : 2 Peaks: selected : 1036 without assignment : 539 with assignment : 497 with unique assignment : 497 with multiple assignment : 0 with reference assignment : 0 with identical reference assignment : 0 with compatible reference assignment : 0 with incompatible reference assignment : 0 with additional reference assignment : 0 with additional assignment : 497 Atoms with eliminated volume contribution > 2.5: HN PHE 41 2.7 HN ASP- 42 2.5 HN GLY 47 3.0 HN ARG+ 52 4.0 HN ALA 55 3.0 HN ILE 61 3.0 HN LYS+ 67 3.0 HG3 ARG+ 71 3.0 HN LYS+ 77 2.8 HN LYS+ 80 2.9 HN GLU- 85 4.0 Peaks: selected : 1508 with diagonal assignment : 146 without assignment possibility : 785 with one assignment possibility : 61 with multiple assignment possibilities : 516 with given assignment possibilities : 0 with unique volume contribution : 573 with multiple volume contributions : 0 eliminated by violation filter : 4 Peaks: selected : 1508 without assignment : 844 with assignment : 664 with unique assignment : 664 with multiple assignment : 0 with reference assignment : 447 with identical reference assignment : 306 with compatible reference assignment : 0 with incompatible reference assignment : 51 with additional reference assignment : 90 with additional assignment : 307 Atoms with eliminated volume contribution > 2.5: HG3 PRO 46 3.0 QG2 THR 64 2.9 HA ASN 65 3.0 HB3 ASN 65 4.9 HA ASP- 74 3.0 HB VAL 84 2.5 - candid: peaks select " ** list=1" 1036 of 2544 peaks, 1036 of 2544 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 3.77E+08 set for 873 atoms. - candid: peaks select " ** list=2" 1508 of 2544 peaks, 1508 of 2544 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 1.44E+08 set for 873 atoms. - candid: peaks unassign ** Assignment of 2544 peaks deleted. - candid: peaks select ** 2544 of 2544 peaks, 2544 of 2544 assignments selected. - candid: peaks select " ** list=1" 1036 of 2544 peaks, 1036 of 2544 assignments selected. - candid: write peaks n15no-cycle7.peaks Peak list "n15no-cycle7.peaks" written, 1036 peaks, 453 assignments. - candid: write peaks n15no-cycle7-ref.peaks reference Peak list "n15no-cycle7-ref.peaks" written, 1036 peaks, 0 assignments. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 3.09E+07 set for 873 atoms. - candid: peaks calibrate " ** list=1" 397 upper limits added, 0/51 at lower/upper bound, average 4.74 A. - candid: write upl n15no-cycle7.upl Distance constraint file "n15no-cycle7.upl" written, 397 upper limits, 397 assignments. - candid: caltab Distance constraints: -2.99 A: 1 0.3% 3.00-3.99 A: 27 6.8% 4.00-4.99 A: 224 56.4% 5.00-5.99 A: 145 36.5% 6.00- A: 0 0.0% All: 397 100.0% - candid: peaks select " ** list=2" 1508 of 2544 peaks, 1508 of 2544 assignments selected. - candid: write peaks c13no-cycle7.peaks Peak list "c13no-cycle7.peaks" written, 1508 peaks, 623 assignments. - candid: write peaks c13no-cycle7-ref.peaks reference Peak list "c13no-cycle7-ref.peaks" written, 1508 peaks, 447 assignments. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 2.96E+07 set for 873 atoms. - candid: peaks calibrate " ** list=2" 477 upper limits added, 0/139 at lower/upper bound, average 4.83 A. - candid: write upl c13no-cycle7.upl Distance constraint file "c13no-cycle7.upl" written, 477 upper limits, 477 assignments. - candid: caltab Distance constraints: -2.99 A: 5 1.0% 3.00-3.99 A: 61 12.8% 4.00-4.99 A: 179 37.5% 5.00-5.99 A: 232 48.6% 6.00- A: 0 0.0% All: 477 100.0% - candid: distance delete 477 distance constraints deleted. - candid: read upl n15no-cycle7.upl append Distance constraint file "n15no-cycle7.upl" read, 397 upper limits, 397 assignments. - candid: read upl c13no-cycle7.upl append Distance constraint file "c13no-cycle7.upl" read, 477 upper limits, 477 assignments. - candid: distance unique 204 duplicate distance constraints deleted. - candid: distance multiple 290 distance constraints deleted. - candid: write upl cycle7.upl Distance constraint file "cycle7.upl" written, 380 upper limits, 380 assignments. - candid: caltab Distance constraints: -2.99 A: 3 0.8% 3.00-3.99 A: 28 7.4% 4.00-4.99 A: 148 38.9% 5.00-5.99 A: 201 52.9% 6.00- A: 0 0.0% All: 380 100.0% - CANDID:ANNEAL: ./init - init: read lib /s/src/cyana-1.0.6/lib/cyana.lib Library file "/s/src/cyana-1.0.6/lib/cyana.lib" read, 50 residue types. - init: read seq bc019267.seq Sequence file "bc019267.seq" read, 46 residues. - CANDID:ANNEAL: read upl cycle7.upl Distance constraint file "cycle7.upl" read, 380 upper limits, 380 assignments. - CANDID:ANNEAL: read aco bc019267.aco Angle constraint file "bc019267.aco" read, 55 constraints for 55 angles. - CANDID:ANNEAL: calc_all structures=n steps=10000 100 structures selected. 100 random structures created (seed 24827). Structure annealed in 7 s, f = 22.4228. Structure annealed in 7 s, f = 2.17428. Structure annealed in 7 s, f = 2.77378. Structure annealed in 7 s, f = 24.1306. Structure annealed in 7 s, f = 14.9202. Structure annealed in 7 s, f = 4.62368. Structure annealed in 7 s, f = 6.41321. Structure annealed in 7 s, f = 8.06942. Structure annealed in 7 s, f = 3.18907. Structure annealed in 7 s, f = 3.96727. Structure annealed in 7 s, f = 9.35748. Structure annealed in 7 s, f = 2.21169. Structure annealed in 7 s, f = 1.92221. Structure annealed in 7 s, f = 2.83587. Structure annealed in 7 s, f = 16.2153. Structure annealed in 7 s, f = 3.42829. Structure annealed in 7 s, f = 3.35969. Structure annealed in 7 s, f = 12.8214. Structure annealed in 7 s, f = 2.63564. Structure annealed in 7 s, f = 2.18514. Structure annealed in 7 s, f = 6.43188. Structure annealed in 7 s, f = 8.66515. Structure annealed in 7 s, f = 28.3922. Structure annealed in 7 s, f = 2.71320. Structure annealed in 7 s, f = 2.52965. Structure annealed in 7 s, f = 2.24545. Structure annealed in 7 s, f = 12.5421. Structure annealed in 8 s, f = 5.41570. Structure annealed in 8 s, f = 2.93928. Structure annealed in 7 s, f = 7.22980. Structure annealed in 7 s, f = 5.36044. Structure annealed in 7 s, f = 2.17214. Structure annealed in 7 s, f = 1.89298. Structure annealed in 7 s, f = 3.34561. Structure annealed in 7 s, f = 8.89912. Structure annealed in 7 s, f = 11.5470. Structure annealed in 8 s, f = 2.28649. Structure annealed in 8 s, f = 20.2734. Structure annealed in 7 s, f = 14.2696. Structure annealed in 7 s, f = 1.98642. Structure annealed in 7 s, f = 5.18472. Structure annealed in 7 s, f = 2.21401. Structure annealed in 7 s, f = 4.85242. Structure annealed in 7 s, f = 10.9282. Structure annealed in 8 s, f = 12.3519. Structure annealed in 8 s, f = 13.2372. Structure annealed in 7 s, f = 2.52183. Structure annealed in 7 s, f = 13.8533. Structure annealed in 7 s, f = 2.02323. Structure annealed in 7 s, f = 2.41097. Structure annealed in 7 s, f = 17.3467. Structure annealed in 7 s, f = 2.46572. Structure annealed in 7 s, f = 23.6129. Structure annealed in 8 s, f = 21.1785. Structure annealed in 8 s, f = 4.90991. Structure annealed in 7 s, f = 2.09875. Structure annealed in 7 s, f = 6.17971. Structure annealed in 7 s, f = 10.0837. Structure annealed in 7 s, f = 1.74735. Structure annealed in 7 s, f = 6.16652. Structure annealed in 7 s, f = 5.85972. Structure annealed in 7 s, f = 4.89197. Structure annealed in 8 s, f = 24.0433. Structure annealed in 8 s, f = 21.9612. Structure annealed in 7 s, f = 1.86269. Structure annealed in 7 s, f = 2.53889. Structure annealed in 7 s, f = 12.1616. Structure annealed in 7 s, f = 16.9478. Structure annealed in 7 s, f = 2.57389. Structure annealed in 7 s, f = 2.42385. Structure annealed in 9 s, f = 20.7754. Structure annealed in 9 s, f = 2.72448. Structure annealed in 7 s, f = 2.57057. Structure annealed in 7 s, f = 3.20520. Structure annealed in 7 s, f = 11.7223. Structure annealed in 7 s, f = 11.2474. Structure annealed in 7 s, f = 6.05965. Structure annealed in 7 s, f = 1.85751. Structure annealed in 7 s, f = 1.84062. Structure annealed in 9 s, f = 2.82461. Structure annealed in 9 s, f = 19.9599. Structure annealed in 7 s, f = 6.89073. Structure annealed in 7 s, f = 2.25640. Structure annealed in 7 s, f = 12.9130. Structure annealed in 7 s, f = 1.79041. Structure annealed in 7 s, f = 5.84684. Structure annealed in 7 s, f = 1.89850. Structure annealed in 7 s, f = 2.87932. Structure annealed in 7 s, f = 4.87401. Structure annealed in 9 s, f = 6.29075. Structure annealed in 9 s, f = 1.88203. Structure annealed in 7 s, f = 2.08854. Structure annealed in 7 s, f = 2.73307. Structure annealed in 7 s, f = 10.7644. Structure annealed in 7 s, f = 2.16397. Structure annealed in 7 s, f = 2.70784. Structure annealed in 7 s, f = 3.99679. Structure annealed in 7 s, f = 2.21520. Structure annealed in 7 s, f = 6.65069. Structure annealed in 9 s, f = 28.5541. 100 structures finished in 99 s (0 s/structure). - CANDID:ANNEAL: overview cycle7 structures=20 cor 20 structures selected. Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 1.75 17 4.6 0.39 0 2.8 0.19 3 72.0 8.29 2 1.79 12 4.3 0.41 2 3.6 0.23 3 64.5 9.07 3 1.84 17 5.0 0.41 1 2.9 0.21 2 69.1 7.78 4 1.86 20 5.1 0.39 1 3.4 0.21 2 60.2 8.18 5 1.86 14 4.2 0.40 1 3.4 0.24 5 70.1 9.01 6 1.88 16 4.9 0.36 2 3.2 0.26 4 62.6 7.95 7 1.89 20 4.8 0.36 1 3.7 0.20 4 68.6 7.21 8 1.90 17 5.0 0.38 2 3.4 0.23 2 68.2 7.72 9 1.92 18 4.9 0.39 1 3.9 0.21 4 75.2 8.86 10 1.99 19 5.2 0.42 1 4.2 0.24 1 60.3 8.39 11 2.02 23 5.3 0.36 0 3.6 0.20 3 71.0 10.85 12 2.09 12 4.3 0.59 3 3.7 0.22 4 75.0 9.72 13 2.10 21 5.3 0.37 2 4.0 0.24 5 76.0 9.09 14 2.16 24 5.8 0.38 1 4.0 0.21 3 63.1 7.13 15 2.17 23 5.7 0.42 0 3.4 0.19 3 71.1 7.22 16 2.17 17 5.2 0.63 1 3.7 0.28 4 67.3 8.13 17 2.19 16 5.6 0.43 2 3.8 0.29 3 57.6 6.82 18 2.21 27 6.2 0.39 2 4.2 0.28 1 66.5 7.04 19 2.21 13 3.7 0.64 4 4.0 0.28 4 73.9 8.52 20 2.22 24 5.7 0.38 2 4.1 0.22 2 67.4 9.77 Ave 2.01 19 5.0 0.42 1 3.6 0.23 3 68.0 8.34 +/- 0.16 4 0.6 0.09 1 0.4 0.03 1 5.2 1.02 Min 1.75 12 3.7 0.36 0 2.8 0.19 1 57.6 6.82 Max 2.22 27 6.2 0.64 4 4.2 0.29 5 76.0 10.85 Overview file "cycle7.ovw" written. DG coordinate file "cycle7.cor" written, 20 conformers. cyana> LAM 6.5.9/MPI 2 C++/ROMIO - Indiana University 29-Dec-2004 11:52:19