___________________________________________________________________ CYANA 1.0.6 (pgi) Copyright (c) 2002 Peter Guntert Contains CANDID, copyright (c) 2002 Peter Guntert, Torsten Herrmann All rights reserved. ___________________________________________________________________ Library file "/usr/local/lib/cyana/lib/cyana.lib" read, 50 residue types. Sequence file "celeg.seq" read, 120 residues. cyana> - CANDID: candid peaks=n15no_ed,c13no_ed,c13noar_ed prot=celeg_final calculation= ANNEAL ======================= Check ======================== - candid: peakcheck peaks=n15no_ed,c13no_ed,c13noar_ed prot=celeg_final ------------------------------------------------------------ Peak list : n15no_ed Proton list: celeg_final - peakcheck: read prot celeg_final unknown=warn Chemical shift list "celeg_final.prot" read, 1204 chemical shifts. - peakcheck: read peaks n15no_ed Peak list "n15no_ed.peaks" read, 1739 peaks, 0 assignments. - peakcheck: atom shift unusual Atom shift limit1 - limit2 HB2 GLU- 8 0.000 0.720 2.900 HB3 GLU- 8 0.000 0.720 2.900 CB THR 10 60.097 64.700 75.700 N GLY 25 131.974 99.100 120.100 CG LYS+ 32 26.711 20.900 26.440 CG2 VAL 38 62.899 15.300 26.200 CD2 LEU 57 63.223 18.400 28.700 CB THR 62 61.893 64.700 75.700 CD2 LEU 68 62.575 18.400 28.700 QD1 LEU 71 1.756 -1.030 1.310 CG1 VAL 73 63.870 15.300 26.200 CB THR 85 63.895 64.700 75.700 CA VAL 97 176.216 52.000 69.900 CA GLU- 98 176.216 50.100 66.700 CA LYS+ 99 176.187 50.900 62.920 QB MET 102 2.632 1.200 2.570 CA VAL 114 176.320 52.000 69.900 17 shifts outside expected range. - peakcheck: atom shift check Atom Residue Shift Median Deviation Peaks HN MET 1 8.613 8.575 0.038 1 N PHE 51 127.065 127.151 4.208 51 HN PHE 51 9.779 8.377 1.402 51 3 shifts with spread larger than tolerance. - peakcheck: peak deviations Peak Dim Deviation Atom Residue 384 2 -0.038 HN MET 1 1349 2 -1.402 HN PHE 51 1350 2 -1.402 HN PHE 51 1351 2 -1.402 HN PHE 51 1352 2 -1.402 HN PHE 51 1353 2 -1.402 HN PHE 51 1354 2 -1.402 HN PHE 51 1355 2 -1.402 HN PHE 51 1356 2 -1.402 HN PHE 51 1357 2 -1.402 HN PHE 51 1358 2 -1.402 HN PHE 51 1359 2 -1.402 HN PHE 51 1360 2 -1.402 HN PHE 51 1361 2 -1.402 HN PHE 51 1362 2 -1.402 HN PHE 51 1363 2 -1.402 HN PHE 51 1501 2 -1.402 HN PHE 51 1501 3 -4.208 N PHE 51 1502 2 -1.402 HN PHE 51 1502 3 -4.208 N PHE 51 1503 2 -1.402 HN PHE 51 1503 3 -4.208 N PHE 51 1504 2 -1.402 HN PHE 51 1504 3 -4.208 N PHE 51 1505 2 -1.402 HN PHE 51 1505 3 -4.208 N PHE 51 1506 2 -1.402 HN PHE 51 1506 3 -4.208 N PHE 51 1507 2 -1.402 HN PHE 51 1507 3 -4.208 N PHE 51 1508 2 -1.402 HN PHE 51 1508 3 -4.208 N PHE 51 1509 2 -1.402 HN PHE 51 1509 3 -4.208 N PHE 51 1510 2 -1.402 HN PHE 51 1510 3 -4.208 N PHE 51 1511 2 -1.402 HN PHE 51 1511 3 -4.208 N PHE 51 1512 2 -1.402 HN PHE 51 1512 3 -4.208 N PHE 51 1514 2 -1.402 HN PHE 51 1514 3 -4.208 N PHE 51 1515 2 -1.402 HN PHE 51 1515 3 -4.208 N PHE 51 1793 2 -1.402 HN PHE 51 1793 3 -4.208 N PHE 51 1794 2 -1.402 HN PHE 51 1794 3 -4.208 N PHE 51 48 deviations larger than tolerance. ------------------------------------------------------------ Peak list : c13no_ed Proton list: celeg_final - peakcheck: read prot celeg_final unknown=warn Chemical shift list "celeg_final.prot" read, 1204 chemical shifts. - peakcheck: read peaks c13no_ed *** WARNING: Inconsistent heavy atom assignment for peak 161. *** WARNING: Inconsistent heavy atom assignment for peak 162. *** WARNING: Inconsistent heavy atom assignment for peak 339. *** WARNING: Inconsistent heavy atom assignment for peak 341. *** WARNING: Inconsistent heavy atom assignment for peak 365. *** WARNING: Inconsistent heavy atom assignment for peak 366. *** WARNING: Inconsistent heavy atom assignment for peak 508. *** WARNING: Inconsistent heavy atom assignment for peak 511. *** WARNING: Inconsistent heavy atom assignment for peak 512. *** WARNING: Inconsistent heavy atom assignment for peak 515. *** WARNING: Inconsistent heavy atom assignment for peak 516. *** WARNING: Inconsistent heavy atom assignment for peak 517. *** WARNING: Inconsistent heavy atom assignment for peak 2203. *** WARNING: Inconsistent heavy atom assignment for peak 2204. *** WARNING: Inconsistent heavy atom assignment for peak 2205. *** WARNING: Inconsistent heavy atom assignment for peak 2206. *** WARNING: Inconsistent heavy atom assignment for peak 2207. *** WARNING: Inconsistent heavy atom assignment for peak 2625. *** WARNING: Inconsistent heavy atom assignment for peak 2626. *** WARNING: Inconsistent heavy atom assignment for peak 2638. *** WARNING: Inconsistent heavy atom assignment for peak 2639. Peak list "c13no_ed.peaks" read, 2499 peaks, 372 assignments. - peakcheck: atom shift check Atom Residue Shift Median Deviation Peaks CB THR 2 69.576 28.278 41.298 6 CG2 THR 2 21.615 63.223 41.608 4 HG3 GLU- 3 2.190 1.891 0.299 7 QG1 VAL 4 0.710 0.632 0.078 11 CG1 VAL 4 21.416 62.899 41.483 10 CG2 VAL 4 20.616 61.605 40.989 10 CB ASP- 6 41.299 40.897 0.402 8 CG LEU 7 26.142 26.660 0.518 5 CD1 LEU 7 24.908 26.337 1.429 14 CD2 LEU 7 19.500 25.042 5.542 15 CG2 ILE 9 17.819 59.340 41.521 11 CD1 ILE 9 12.423 53.839 41.416 11 CB THR 10 60.097 29.896 30.201 3 QG2 THR 10 1.434 1.016 0.418 8 CB THR 11 72.365 30.866 41.499 5 CG2 THR 11 21.216 62.575 41.359 12 CB ALA 13 20.816 62.252 41.436 8 CB THR 14 71.146 29.572 41.574 6 CG2 THR 14 21.732 63.223 41.491 4 CB ASP- 15 41.699 41.220 0.479 5 CB ALA 24 18.918 60.310 41.392 19 CB SER 27 65.401 23.748 41.653 15 CG LEU 28 25.512 27.307 1.795 6 CD1 LEU 28 24.413 25.366 0.953 14 HA ASP- 30 4.438 4.388 0.050 6 CG LEU 31 26.511 27.307 0.796 8 CD1 LEU 31 23.414 26.337 2.923 9 HE2 LYS+ 32 2.633 2.983 0.350 4 HE3 LYS+ 32 2.983 2.633 0.350 4 HD3 LYS+ 33 2.940 1.624 1.316 6 CD1 LEU 35 22.714 26.013 3.299 10 CA VAL 38 64.459 22.777 41.682 8 CG1 VAL 38 21.615 63.223 41.608 7 CB THR 41 69.875 28.602 41.273 10 CG2 THR 41 19.217 60.311 41.094 13 CB THR 42 66.388 29.572 36.816 6 CG2 THR 42 22.515 63.546 41.031 5 CA VAL 43 66.307 25.042 41.265 8 CG1 VAL 43 22.415 63.870 41.455 7 CG2 VAL 43 20.117 61.281 41.164 12 CB SER 45 64.680 23.101 41.579 20 CG2 ILE 48 18.718 59.987 41.269 13 CD1 ILE 48 10.724 52.221 41.497 17 CG LEU 50 27.564 26.337 1.227 17 CD1 LEU 50 26.212 25.690 0.522 7 CD1 LEU 57 21.815 26.337 4.522 14 HB3 LYS+ 58 1.654 1.445 0.209 7 CD2 LEU 61 22.615 63.870 41.255 7 CB THR 62 61.893 29.572 32.321 5 CG2 THR 62 21.915 63.223 41.308 3 CB ALA 65 19.817 60.958 41.141 8 HG2 LYS+ 66 1.420 1.535 0.115 8 CB SER 67 65.979 24.395 41.584 16 CD1 LEU 68 21.515 26.013 4.498 6 CD1 LEU 71 27.111 26.660 0.451 5 CA VAL 73 64.240 22.777 41.463 8 CG2 ILE 79 12.523 59.016 46.493 12 CD1 ILE 79 17.619 53.839 36.220 10 CB ALA 81 22.315 63.546 41.231 3 CB VAL 82 36.203 35.720 0.483 7 CG1 VAL 82 21.316 62.575 41.259 11 CG1 VAL 84 22.215 63.546 41.331 5 CG2 VAL 84 19.517 60.634 41.117 6 CB THR 85 63.895 28.278 35.617 3 CG2 THR 85 21.915 63.546 41.631 6 CA VAL 97 176.216 62.575 113.641 2 CG1 VAL 97 21.316 62.575 41.259 3 CB THR 106 71.303 28.278 43.025 2 CG2 THR 106 21.732 63.223 41.491 2 CB SER 113 64.287 63.870 0.417 1 CA VAL 114 176.320 62.899 113.421 2 CB VAL 114 32.706 33.131 0.425 1 CB ALA 116 19.417 60.634 41.217 2 73 shifts with spread larger than tolerance. - peakcheck: peak deviations Peak Dim Deviation Atom Residue 4 3 41.392 CB ALA 24 6 3 41.392 CB ALA 24 9 3 41.436 CB ALA 13 10 3 41.436 CB ALA 13 18 3 41.217 CB ALA 116 19 3 41.217 CB ALA 116 20 3 41.231 CB ALA 81 21 3 41.231 CB ALA 81 22 3 41.141 CB ALA 65 23 3 41.141 CB ALA 65 31 3 -41.273 CB THR 41 32 3 -41.273 CB THR 41 33 3 -41.273 CB THR 41 55 3 41.497 CD1 ILE 48 56 3 41.497 CD1 ILE 48 57 3 41.497 CD1 ILE 48 59 3 41.497 CD1 ILE 48 60 3 41.497 CD1 ILE 48 61 3 36.220 CD1 ILE 79 62 3 41.416 CD1 ILE 9 64 3 41.416 CD1 ILE 9 65 3 41.416 CD1 ILE 9 66 3 41.416 CD1 ILE 9 67 3 36.220 CD1 ILE 79 68 3 36.220 CD1 ILE 79 69 3 36.220 CD1 ILE 79 70 3 36.220 CD1 ILE 79 71 3 41.416 CD1 ILE 9 110 3 41.269 CG2 ILE 48 111 3 41.269 CG2 ILE 48 112 3 41.269 CG2 ILE 48 113 3 41.269 CG2 ILE 48 114 3 41.269 CG2 ILE 48 115 3 41.269 CG2 ILE 48 116 3 41.521 CG2 ILE 9 117 3 46.493 CG2 ILE 79 118 3 46.493 CG2 ILE 79 181 3 -41.579 CB SER 45 182 3 -41.579 CB SER 45 183 3 -41.579 CB SER 45 184 3 -41.579 CB SER 45 185 3 -41.653 CB SER 27 186 3 -41.653 CB SER 27 187 3 -41.584 CB SER 67 188 3 -41.584 CB SER 67 190 3 -0.417 CB SER 113 266 1 -0.078 QG1 VAL 4 266 2 -0.078 QG1 VAL 4 266 3 41.483 CG1 VAL 4 267 2 -0.078 QG1 VAL 4 267 3 41.483 CG1 VAL 4 268 2 -0.078 QG1 VAL 4 268 3 41.483 CG1 VAL 4 269 2 -0.078 QG1 VAL 4 269 3 41.483 CG1 VAL 4 270 3 40.989 CG2 VAL 4 271 3 40.989 CG2 VAL 4 272 3 40.989 CG2 VAL 4 273 3 40.989 CG2 VAL 4 274 3 -41.682 CA VAL 38 275 3 -41.682 CA VAL 38 276 3 -41.682 CA VAL 38 277 3 -41.682 CA VAL 38 296 3 41.608 CG1 VAL 38 297 3 41.608 CG1 VAL 38 298 3 41.608 CG1 VAL 38 299 3 41.608 CG1 VAL 38 311 3 -41.265 CA VAL 43 312 3 -41.265 CA VAL 43 316 3 41.455 CG1 VAL 43 317 3 41.455 CG1 VAL 43 318 3 41.455 CG1 VAL 43 319 3 41.164 CG2 VAL 43 320 3 41.164 CG2 VAL 43 321 3 41.164 CG2 VAL 43 323 3 41.164 CG2 VAL 43 327 3 -41.463 CA VAL 73 328 3 -41.463 CA VAL 73 329 3 -41.463 CA VAL 73 330 3 -41.463 CA VAL 73 343 3 -0.483 CB VAL 82 344 3 -0.483 CB VAL 82 350 3 41.259 CG1 VAL 82 351 3 41.259 CG1 VAL 82 352 3 41.259 CG1 VAL 82 353 3 41.117 CG2 VAL 84 354 3 41.331 CG1 VAL 84 355 3 41.331 CG1 VAL 84 356 3 41.331 CG1 VAL 84 357 3 41.117 CG2 VAL 84 358 3 41.117 CG2 VAL 84 359 3 -113.641 CA VAL 97 360 3 -113.641 CA VAL 97 362 3 41.259 CG1 VAL 97 363 3 41.259 CG1 VAL 97 364 3 41.259 CG1 VAL 97 365 3 -113.421 CA VAL 114 366 3 -113.421 CA VAL 114 367 3 0.425 CB VAL 114 398 3 5.542 CD2 LEU 7 404 3 41.521 CG2 ILE 9 405 3 41.521 CG2 ILE 9 406 3 41.521 CG2 ILE 9 407 3 41.521 CG2 ILE 9 408 3 41.521 CG2 ILE 9 423 3 0.796 CG LEU 31 424 3 0.796 CG LEU 31 425 3 0.796 CG LEU 31 426 3 0.796 CG LEU 31 427 3 0.796 CG LEU 31 428 3 2.923 CD1 LEU 31 429 3 2.923 CD1 LEU 31 430 3 2.923 CD1 LEU 31 431 3 2.923 CD1 LEU 31 432 3 2.923 CD1 LEU 31 459 3 3.299 CD1 LEU 35 460 3 3.299 CD1 LEU 35 461 3 3.299 CD1 LEU 35 462 3 3.299 CD1 LEU 35 463 3 3.299 CD1 LEU 35 525 3 4.522 CD1 LEU 57 526 3 4.522 CD1 LEU 57 527 3 4.522 CD1 LEU 57 528 3 4.522 CD1 LEU 57 529 3 4.522 CD1 LEU 57 531 3 4.522 CD1 LEU 57 559 3 41.255 CD2 LEU 61 560 3 41.255 CD2 LEU 61 561 3 41.255 CD2 LEU 61 562 3 41.255 CD2 LEU 61 591 3 -0.451 CD1 LEU 71 592 3 -0.451 CD1 LEU 71 593 3 -0.451 CD1 LEU 71 594 3 -0.451 CD1 LEU 71 603 3 4.498 CD1 LEU 68 604 3 4.498 CD1 LEU 68 608 3 4.498 CD1 LEU 68 609 3 4.498 CD1 LEU 68 643 3 0.953 CD1 LEU 28 644 3 0.953 CD1 LEU 28 645 3 0.953 CD1 LEU 28 646 3 0.953 CD1 LEU 28 647 3 0.953 CD1 LEU 28 653 3 1.795 CG LEU 28 654 3 1.795 CG LEU 28 655 3 1.795 CG LEU 28 656 3 0.518 CG LEU 7 657 3 4.498 CD1 LEU 68 658 3 1.429 CD1 LEU 7 659 3 1.429 CD1 LEU 7 660 3 1.429 CD1 LEU 7 661 3 1.429 CD1 LEU 7 662 3 5.542 CD2 LEU 7 663 3 5.542 CD2 LEU 7 664 3 5.542 CD2 LEU 7 665 3 -1.227 CG LEU 50 666 3 -1.227 CG LEU 50 667 3 -1.227 CG LEU 50 668 3 -1.227 CG LEU 50 669 3 -1.227 CG LEU 50 670 3 -0.522 CD1 LEU 50 671 3 -0.522 CD1 LEU 50 672 3 -0.522 CD1 LEU 50 673 3 -0.522 CD1 LEU 50 674 3 -0.522 CD1 LEU 50 862 1 -0.299 HG3 GLU- 3 862 2 -0.299 HG3 GLU- 3 864 2 -0.299 HG3 GLU- 3 865 2 -0.299 HG3 GLU- 3 915 3 -30.201 CB THR 10 916 3 -30.201 CB THR 10 917 3 -41.499 CB THR 11 918 3 -41.499 CB THR 11 919 3 -41.499 CB THR 11 923 3 41.359 CG2 THR 11 924 3 41.359 CG2 THR 11 925 1 -0.418 QG2 THR 10 925 2 -0.418 QG2 THR 10 929 3 -41.574 CB THR 14 930 3 -41.574 CB THR 14 931 3 -41.574 CB THR 14 932 3 41.491 CG2 THR 14 933 3 41.491 CG2 THR 14 937 3 -36.816 CB THR 42 938 3 -36.816 CB THR 42 939 3 -36.816 CB THR 42 940 3 41.031 CG2 THR 42 941 3 41.031 CG2 THR 42 945 3 -32.321 CB THR 62 946 3 -32.321 CB THR 62 947 3 -32.321 CB THR 62 948 3 41.308 CG2 THR 62 949 3 41.308 CG2 THR 62 950 3 41.308 CG2 THR 62 954 3 -35.617 CB THR 85 955 3 -35.617 CB THR 85 956 3 41.631 CG2 THR 85 957 3 41.631 CG2 THR 85 958 3 -41.298 CB THR 2 959 3 -41.298 CB THR 2 964 3 -43.025 CB THR 106 966 3 -43.025 CB THR 106 972 3 41.491 CG2 THR 106 976 3 41.491 CG2 THR 106 977 3 41.608 CG2 THR 2 978 3 41.608 CG2 THR 2 979 3 41.608 CG2 THR 2 984 1 -0.050 HA ASP- 30 984 2 -0.050 HA ASP- 30 993 3 -0.402 CB ASP- 6 994 3 -0.402 CB ASP- 6 995 3 -0.479 CB ASP- 15 997 2 -0.050 HA ASP- 30 998 2 -0.050 HA ASP- 30 1062 1 -1.316 HD3 LYS+ 33 1062 2 -1.316 HD3 LYS+ 33 1065 1 -0.350 HE3 LYS+ 32 1065 2 -0.350 HE3 LYS+ 32 1066 1 0.350 HE2 LYS+ 32 1066 2 0.350 HE2 LYS+ 32 1074 1 -0.209 HB3 LYS+ 58 1074 2 -0.209 HB3 LYS+ 58 1090 1 0.115 HG2 LYS+ 66 1090 2 0.115 HG2 LYS+ 66 1111 3 4.498 CD1 LEU 68 1116 3 -41.584 CB SER 67 1117 3 -41.584 CB SER 67 1118 3 -41.584 CB SER 67 1119 3 -41.584 CB SER 67 1120 3 -41.584 CB SER 67 1121 3 -41.584 CB SER 67 1122 3 -41.584 CB SER 67 1123 3 -41.584 CB SER 67 1124 3 -41.584 CB SER 67 1125 3 -41.584 CB SER 67 1126 3 -41.584 CB SER 67 1127 3 -41.584 CB SER 67 1128 3 -41.584 CB SER 67 1129 3 -41.584 CB SER 67 1141 3 -35.617 CB THR 85 1142 3 -41.298 CB THR 2 1143 3 -41.298 CB THR 2 1144 3 -41.298 CB THR 2 1145 3 41.608 CG2 THR 2 1147 3 -41.298 CB THR 2 1151 2 -0.299 HG3 GLU- 3 1153 2 -0.299 HG3 GLU- 3 1162 2 -0.299 HG3 GLU- 3 1165 2 -0.078 QG1 VAL 4 1165 3 41.483 CG1 VAL 4 1166 3 40.989 CG2 VAL 4 1167 3 40.989 CG2 VAL 4 1168 3 40.989 CG2 VAL 4 1169 3 40.989 CG2 VAL 4 1170 2 -0.078 QG1 VAL 4 1170 3 41.483 CG1 VAL 4 1175 2 -0.078 QG1 VAL 4 1175 3 41.483 CG1 VAL 4 1176 2 -0.078 QG1 VAL 4 1176 3 41.483 CG1 VAL 4 1178 2 -0.078 QG1 VAL 4 1178 3 41.483 CG1 VAL 4 1179 2 -0.078 QG1 VAL 4 1179 3 41.483 CG1 VAL 4 1180 3 40.989 CG2 VAL 4 1181 3 40.989 CG2 VAL 4 1202 3 -0.402 CB ASP- 6 1203 3 -0.402 CB ASP- 6 1204 3 -0.402 CB ASP- 6 1205 3 -0.402 CB ASP- 6 1207 3 -0.402 CB ASP- 6 1208 3 -0.402 CB ASP- 6 1209 3 0.518 CG LEU 7 1210 3 0.518 CG LEU 7 1211 3 1.429 CD1 LEU 7 1212 3 1.429 CD1 LEU 7 1213 3 5.542 CD2 LEU 7 1214 3 5.542 CD2 LEU 7 1215 3 5.542 CD2 LEU 7 1216 3 5.542 CD2 LEU 7 1217 3 1.429 CD1 LEU 7 1218 3 1.429 CD1 LEU 7 1219 3 5.542 CD2 LEU 7 1220 3 0.518 CG LEU 7 1225 3 0.518 CG LEU 7 1232 3 5.542 CD2 LEU 7 1233 3 5.542 CD2 LEU 7 1234 3 5.542 CD2 LEU 7 1235 3 5.542 CD2 LEU 7 1236 3 5.542 CD2 LEU 7 1237 3 5.542 CD2 LEU 7 1238 3 1.429 CD1 LEU 7 1240 3 1.429 CD1 LEU 7 1241 3 1.429 CD1 LEU 7 1242 3 1.429 CD1 LEU 7 1243 3 1.429 CD1 LEU 7 1244 3 1.429 CD1 LEU 7 1246 3 41.521 CG2 ILE 9 1247 3 41.521 CG2 ILE 9 1257 3 41.521 CG2 ILE 9 1258 3 41.521 CG2 ILE 9 1259 3 41.521 CG2 ILE 9 1264 3 41.416 CD1 ILE 9 1265 3 41.416 CD1 ILE 9 1266 3 41.416 CD1 ILE 9 1267 3 41.416 CD1 ILE 9 1268 3 41.416 CD1 ILE 9 1269 3 41.416 CD1 ILE 9 1272 2 -0.418 QG2 THR 10 1273 2 -0.418 QG2 THR 10 1274 3 -30.201 CB THR 10 1275 2 -0.418 QG2 THR 10 1276 3 -41.499 CB THR 11 1277 3 41.359 CG2 THR 11 1278 3 41.359 CG2 THR 11 1279 3 41.359 CG2 THR 11 1280 3 41.359 CG2 THR 11 1281 3 41.359 CG2 THR 11 1282 2 -0.418 QG2 THR 10 1283 2 -0.418 QG2 THR 10 1284 2 -0.418 QG2 THR 10 1288 3 -41.499 CB THR 11 1289 3 41.359 CG2 THR 11 1290 3 41.359 CG2 THR 11 1291 3 41.359 CG2 THR 11 1292 3 41.359 CG2 THR 11 1293 3 41.359 CG2 THR 11 1306 3 41.436 CB ALA 13 1307 3 41.436 CB ALA 13 1308 3 41.436 CB ALA 13 1309 3 41.436 CB ALA 13 1311 3 41.436 CB ALA 13 1312 3 41.436 CB ALA 13 1318 3 -41.574 CB THR 14 1319 3 -41.574 CB THR 14 1320 3 -41.574 CB THR 14 1321 3 41.491 CG2 THR 14 1322 3 41.491 CG2 THR 14 1323 3 -0.479 CB ASP- 15 1325 3 -0.479 CB ASP- 15 1326 3 -0.479 CB ASP- 15 1327 3 -0.479 CB ASP- 15 1518 3 41.392 CB ALA 24 1519 3 41.392 CB ALA 24 1520 3 41.392 CB ALA 24 1521 3 41.392 CB ALA 24 1522 3 41.392 CB ALA 24 1523 3 41.392 CB ALA 24 1524 3 41.392 CB ALA 24 1525 3 41.392 CB ALA 24 1526 3 41.392 CB ALA 24 1537 3 41.392 CB ALA 24 1538 3 41.392 CB ALA 24 1539 3 41.392 CB ALA 24 1540 3 41.392 CB ALA 24 1541 3 41.392 CB ALA 24 1542 3 41.392 CB ALA 24 1543 3 41.392 CB ALA 24 1544 3 41.392 CB ALA 24 1591 3 -41.653 CB SER 27 1592 3 -41.653 CB SER 27 1593 3 -41.653 CB SER 27 1594 3 -41.653 CB SER 27 1595 3 -41.653 CB SER 27 1596 3 -41.653 CB SER 27 1597 3 -41.653 CB SER 27 1598 3 -41.653 CB SER 27 1599 3 -41.653 CB SER 27 1600 3 -41.653 CB SER 27 1601 3 -41.653 CB SER 27 1602 3 -41.653 CB SER 27 1603 3 -41.653 CB SER 27 1607 3 1.795 CG LEU 28 1608 3 0.953 CD1 LEU 28 1622 3 1.795 CG LEU 28 1623 3 1.795 CG LEU 28 1624 3 0.953 CD1 LEU 28 1625 3 0.953 CD1 LEU 28 1626 3 0.953 CD1 LEU 28 1627 3 0.953 CD1 LEU 28 1628 3 0.953 CD1 LEU 28 1629 3 0.953 CD1 LEU 28 1630 3 0.953 CD1 LEU 28 1631 3 0.953 CD1 LEU 28 1647 2 -0.050 HA ASP- 30 1648 2 -0.050 HA ASP- 30 1657 3 0.796 CG LEU 31 1658 3 0.796 CG LEU 31 1659 3 2.923 CD1 LEU 31 1660 3 2.923 CD1 LEU 31 1661 3 2.923 CD1 LEU 31 1670 3 2.923 CD1 LEU 31 1671 3 0.796 CG LEU 31 1687 2 -0.350 HE3 LYS+ 32 1688 2 0.350 HE2 LYS+ 32 1705 2 0.350 HE2 LYS+ 32 1706 2 -0.350 HE3 LYS+ 32 1730 2 -1.316 HD3 LYS+ 33 1731 2 -1.316 HD3 LYS+ 33 1732 2 -1.316 HD3 LYS+ 33 1733 2 -1.316 HD3 LYS+ 33 1784 3 3.299 CD1 LEU 35 1785 3 3.299 CD1 LEU 35 1788 3 3.299 CD1 LEU 35 1789 3 3.299 CD1 LEU 35 1800 3 3.299 CD1 LEU 35 1853 3 -41.682 CA VAL 38 1856 3 -41.682 CA VAL 38 1857 3 -41.682 CA VAL 38 1858 3 -41.682 CA VAL 38 1865 3 41.608 CG1 VAL 38 1866 3 41.608 CG1 VAL 38 1867 3 41.608 CG1 VAL 38 1891 3 -41.273 CB THR 41 1892 3 -41.273 CB THR 41 1893 3 -41.273 CB THR 41 1894 3 -41.273 CB THR 41 1895 3 -41.273 CB THR 41 1896 3 -41.273 CB THR 41 1897 3 -41.273 CB THR 41 1909 3 -36.816 CB THR 42 1910 3 -36.816 CB THR 42 1911 3 41.031 CG2 THR 42 1912 3 41.031 CG2 THR 42 1913 3 41.031 CG2 THR 42 1915 3 41.094 CG2 THR 41 1917 3 41.094 CG2 THR 41 1918 3 41.094 CG2 THR 41 1919 3 41.094 CG2 THR 41 1920 3 41.094 CG2 THR 41 1921 3 41.094 CG2 THR 41 1922 3 41.094 CG2 THR 41 1923 3 41.094 CG2 THR 41 1924 3 41.094 CG2 THR 41 1925 3 41.094 CG2 THR 41 1926 3 41.094 CG2 THR 41 1927 3 41.094 CG2 THR 41 1928 3 41.094 CG2 THR 41 1929 3 -36.816 CB THR 42 1930 3 -41.265 CA VAL 43 1931 3 -41.265 CA VAL 43 1932 3 -41.265 CA VAL 43 1935 3 41.164 CG2 VAL 43 1936 3 41.164 CG2 VAL 43 1937 3 41.164 CG2 VAL 43 1938 3 41.164 CG2 VAL 43 1939 3 41.455 CG1 VAL 43 1940 3 -41.265 CA VAL 43 1941 3 -41.265 CA VAL 43 1942 3 -41.265 CA VAL 43 1945 3 41.455 CG1 VAL 43 1946 3 41.455 CG1 VAL 43 1947 3 41.164 CG2 VAL 43 1948 3 41.164 CG2 VAL 43 1949 3 41.455 CG1 VAL 43 1950 3 41.164 CG2 VAL 43 1951 3 41.164 CG2 VAL 43 1968 3 -41.579 CB SER 45 1969 3 -41.579 CB SER 45 1970 3 -41.579 CB SER 45 1971 3 -41.579 CB SER 45 1972 3 -41.579 CB SER 45 1973 3 -41.579 CB SER 45 1974 3 -41.579 CB SER 45 1975 3 -41.579 CB SER 45 1977 3 -41.579 CB SER 45 1978 3 -41.579 CB SER 45 1979 3 -41.579 CB SER 45 1980 3 -41.579 CB SER 45 1981 3 -41.579 CB SER 45 1982 3 -41.579 CB SER 45 1983 3 -41.579 CB SER 45 1984 3 -41.579 CB SER 45 2062 3 41.497 CD1 ILE 48 2063 3 41.497 CD1 ILE 48 2064 3 41.497 CD1 ILE 48 2065 3 41.497 CD1 ILE 48 2066 3 41.497 CD1 ILE 48 2067 3 41.497 CD1 ILE 48 2068 3 41.497 CD1 ILE 48 2075 3 41.269 CG2 ILE 48 2076 3 41.269 CG2 ILE 48 2079 3 41.269 CG2 ILE 48 2080 3 41.497 CD1 ILE 48 2081 3 41.497 CD1 ILE 48 2082 3 41.497 CD1 ILE 48 2083 3 41.497 CD1 ILE 48 2084 3 41.497 CD1 ILE 48 2087 3 41.269 CG2 ILE 48 2088 3 41.269 CG2 ILE 48 2089 3 41.269 CG2 ILE 48 2090 3 41.269 CG2 ILE 48 2122 3 -1.227 CG LEU 50 2123 3 -1.227 CG LEU 50 2124 3 -1.227 CG LEU 50 2125 3 -1.227 CG LEU 50 2126 3 -1.227 CG LEU 50 2127 3 -1.227 CG LEU 50 2130 3 -0.522 CD1 LEU 50 2133 3 -1.227 CG LEU 50 2134 3 -1.227 CG LEU 50 2135 3 -1.227 CG LEU 50 2136 3 -1.227 CG LEU 50 2137 3 -1.227 CG LEU 50 2138 3 -1.227 CG LEU 50 2140 3 -0.522 CD1 LEU 50 2213 3 4.522 CD1 LEU 57 2214 3 4.522 CD1 LEU 57 2215 3 4.522 CD1 LEU 57 2216 3 4.522 CD1 LEU 57 2217 3 4.522 CD1 LEU 57 2218 3 4.522 CD1 LEU 57 2219 3 4.522 CD1 LEU 57 2220 3 4.522 CD1 LEU 57 2242 2 -0.209 HB3 LYS+ 58 2243 2 -0.209 HB3 LYS+ 58 2246 2 -0.209 HB3 LYS+ 58 2281 2 -0.209 HB3 LYS+ 58 2282 2 -0.209 HB3 LYS+ 58 2329 3 41.255 CD2 LEU 61 2330 3 41.255 CD2 LEU 61 2331 3 41.255 CD2 LEU 61 2333 3 -32.321 CB THR 62 2335 3 -32.321 CB THR 62 2361 3 41.141 CB ALA 65 2362 3 41.141 CB ALA 65 2366 3 41.141 CB ALA 65 2367 3 41.141 CB ALA 65 2368 3 41.141 CB ALA 65 2369 3 41.141 CB ALA 65 2376 2 0.115 HG2 LYS+ 66 2377 2 0.115 HG2 LYS+ 66 2378 2 0.115 HG2 LYS+ 66 2379 2 0.115 HG2 LYS+ 66 2380 2 0.115 HG2 LYS+ 66 2391 2 0.115 HG2 LYS+ 66 2443 3 -0.451 CD1 LEU 71 2457 3 -41.463 CA VAL 73 2460 3 -41.463 CA VAL 73 2461 3 -41.463 CA VAL 73 2462 3 -41.463 CA VAL 73 2572 3 46.493 CG2 ILE 79 2574 3 46.493 CG2 ILE 79 2575 3 46.493 CG2 ILE 79 2576 3 46.493 CG2 ILE 79 2577 3 46.493 CG2 ILE 79 2578 3 46.493 CG2 ILE 79 2579 3 46.493 CG2 ILE 79 2586 3 36.220 CD1 ILE 79 2587 3 36.220 CD1 ILE 79 2591 3 46.493 CG2 ILE 79 2592 3 46.493 CG2 ILE 79 2593 3 46.493 CG2 ILE 79 2597 3 36.220 CD1 ILE 79 2598 3 36.220 CD1 ILE 79 2599 3 36.220 CD1 ILE 79 2627 3 -0.483 CB VAL 82 2628 3 -0.483 CB VAL 82 2629 3 -0.483 CB VAL 82 2630 3 41.259 CG1 VAL 82 2631 3 41.259 CG1 VAL 82 2632 3 41.259 CG1 VAL 82 2637 3 41.231 CB ALA 81 2640 3 -0.483 CB VAL 82 2641 3 -0.483 CB VAL 82 2642 3 41.259 CG1 VAL 82 2643 3 41.259 CG1 VAL 82 2644 3 41.259 CG1 VAL 82 2645 3 41.259 CG1 VAL 82 2646 3 41.259 CG1 VAL 82 2663 3 41.331 CG1 VAL 84 2664 3 41.117 CG2 VAL 84 2666 3 41.331 CG1 VAL 84 2667 3 41.117 CG2 VAL 84 2668 3 41.117 CG2 VAL 84 2669 3 41.631 CG2 THR 85 2670 3 41.631 CG2 THR 85 2671 3 41.631 CG2 THR 85 2672 3 41.631 CG2 THR 85 579 deviations larger than tolerance. ------------------------------------------------------------ Peak list : c13noar_ed Proton list: celeg_final - peakcheck: read prot celeg_final unknown=warn Chemical shift list "celeg_final.prot" read, 1204 chemical shifts. - peakcheck: read peaks c13noar_ed Peak list "c13noar_ed.peaks" read, 220 peaks, 21 assignments. - peakcheck: atom shift check Atom Residue Shift Median Deviation Peaks 0 shifts with spread larger than tolerance. - peakcheck: peak deviations Peak Dim Deviation Atom Residue 0 deviations larger than tolerance. =================== CANDID cycle 1 =================== - candid: ./init - init: read lib /usr/local/lib/cyana/lib/cyana.lib Library file "/usr/local/lib/cyana/lib/cyana.lib" read, 50 residue types. - init: read seq celeg.seq Sequence file "celeg.seq" read, 120 residues. - candid:loadlists: read prot celeg_final.prot unknown=warn Chemical shift list "celeg_final.prot" read, 1204 chemical shifts. - candid:loadlists: read peaks n15no_ed.peaks Peak list "n15no_ed.peaks" read, 1739 peaks, 0 assignments. - candid:loadlists: read prot celeg_final.prot unknown=warn append Chemical shift list "celeg_final.prot" read, 1204 chemical shifts. - candid:loadlists: read peaks c13no_ed.peaks append *** WARNING: Inconsistent heavy atom assignment for peak 161. *** WARNING: Inconsistent heavy atom assignment for peak 162. *** WARNING: Inconsistent heavy atom assignment for peak 339. *** WARNING: Inconsistent heavy atom assignment for peak 341. *** WARNING: Inconsistent heavy atom assignment for peak 365. *** WARNING: Inconsistent heavy atom assignment for peak 366. *** WARNING: Inconsistent heavy atom assignment for peak 508. *** WARNING: Inconsistent heavy atom assignment for peak 511. *** WARNING: Inconsistent heavy atom assignment for peak 512. *** WARNING: Inconsistent heavy atom assignment for peak 515. *** WARNING: Inconsistent heavy atom assignment for peak 516. *** WARNING: Inconsistent heavy atom assignment for peak 517. *** WARNING: Inconsistent heavy atom assignment for peak 2203. *** WARNING: Inconsistent heavy atom assignment for peak 2204. *** WARNING: Inconsistent heavy atom assignment for peak 2205. *** WARNING: Inconsistent heavy atom assignment for peak 2206. *** WARNING: Inconsistent heavy atom assignment for peak 2207. *** WARNING: Inconsistent heavy atom assignment for peak 2625. *** WARNING: Inconsistent heavy atom assignment for peak 2626. *** WARNING: Inconsistent heavy atom assignment for peak 2638. *** WARNING: Inconsistent heavy atom assignment for peak 2639. Peak list "c13no_ed.peaks" read, 2499 peaks, 372 assignments. - candid:loadlists: read prot celeg_final.prot unknown=warn append Chemical shift list "celeg_final.prot" read, 1204 chemical shifts. - candid:loadlists: read peaks c13noar_ed.peaks append Peak list "c13noar_ed.peaks" read, 220 peaks, 21 assignments. - candid:loadlists: peaks set volume=abs(volume) Volume of 4458 peaks set. - candid:loadlists: peaks select none 0 of 4458 peaks, 0 of 4458 assignments selected. - candid:loadlists: peak unassign "! / **" Assignment of 4458 peaks deleted. - candid:loadlists: peaks select "! *, *" 4458 of 4458 peaks, 4458 of 4458 assignments selected. - candid: peaks select " ** list=1" 1739 of 4458 peaks, 5659 of 12465 assignments selected. - candid:standard: atom calibrate * peaklist=1 dref=4.0 Calibration constant 1.27E+07 set for 2190 atoms. - candid: peaks calibrate " ** list=1" 1414 upper limits added, 6/6 at lower/upper bound, average 4.00 A. - candid: write upl n15no_ed-cycle1.upl Distance constraint file "n15no_ed-cycle1.upl" written, 1414 upper limits, 5312 assignments. - candid: caltab Distance constraints: -2.99 A: 122 8.6% 3.00-3.99 A: 586 41.4% 4.00-4.99 A: 582 41.2% 5.00-5.99 A: 124 8.8% 6.00- A: 0 0.0% All: 1414 100.0% - candid: peaks select " ** list=2" 2499 of 4458 peaks, 6099 of 12465 assignments selected. - candid:standard: atom calibrate * peaklist=2 dref=4.0 Calibration constant 9.12E+06 set for 2190 atoms. - candid: peaks calibrate " ** list=2" 1662 upper limits added, 27/7 at lower/upper bound, average 3.82 A. - candid: write upl c13no_ed-cycle1.upl Distance constraint file "c13no_ed-cycle1.upl" written, 1662 upper limits, 5145 assignments. - candid: caltab Distance constraints: -2.99 A: 171 10.3% 3.00-3.99 A: 844 50.8% 4.00-4.99 A: 593 35.7% 5.00-5.99 A: 54 3.2% 6.00- A: 0 0.0% All: 1662 100.0% - candid: peaks select " ** list=3" 220 of 4458 peaks, 707 of 12465 assignments selected. - candid:standard: atom calibrate * peaklist=3 dref=4.0 Calibration constant 5.64E+06 set for 2190 atoms. - candid: peaks calibrate " ** list=3" 179 upper limits added, 11/0 at lower/upper bound, average 3.59 A. - candid: write upl c13noar_ed-cycle1.upl Distance constraint file "c13noar_ed-cycle1.upl" written, 179 upper limits, 662 assignments. - candid: caltab Distance constraints: -2.99 A: 26 14.5% 3.00-3.99 A: 111 62.0% 4.00-4.99 A: 41 22.9% 5.00-5.99 A: 1 0.6% 6.00- A: 0 0.0% All: 179 100.0% - candid: distance delete 662 distance constraints deleted. - candid: read upl n15no_ed-cycle1.upl append Distance constraint file "n15no_ed-cycle1.upl" read, 1414 upper limits, 5312 assignments. - candid: read upl c13no_ed-cycle1.upl append Distance constraint file "c13no_ed-cycle1.upl" read, 1662 upper limits, 5145 assignments. - candid: distance unique 97 duplicate distance constraints deleted. - candid: read upl c13noar_ed-cycle1.upl append Distance constraint file "c13noar_ed-cycle1.upl" read, 179 upper limits, 662 assignments. - candid: distance unique 5 duplicate distance constraints deleted. - candid: distance select "*, * levels=4.. multiple=ifall" 669 of 3153 distance constraints, 2476 of 10926 assignments selected. - candid: distance combine support=0.0..10000.0 combination=advanced 669 constraints: 1 unchanged, 668 combined, 0 deleted. - candid: distance select "*, *" 3153 of 3153 distance constraints, 13568 of 13568 assignments selected. - candid: distance multiple 737 distance constraints deleted. - candid: write upl cycle1.upl Distance constraint file "cycle1.upl" written, 2416 upper limits, 11607 assignments. - candid: caltab Distance constraints: -2.99 A: 180 7.5% 3.00-3.99 A: 1318 54.6% 4.00-4.99 A: 817 33.8% 5.00-5.99 A: 101 4.2% 6.00- A: 0 0.0% All: 2416 100.0% - CANDID:ANNEAL: ./init - init: read lib /usr/local/lib/cyana/lib/cyana.lib Library file "/usr/local/lib/cyana/lib/cyana.lib" read, 50 residue types. - init: read seq celeg.seq Sequence file "celeg.seq" read, 120 residues. - CANDID:ANNEAL: read upl cycle1.upl Distance constraint file "cycle1.upl" read, 2416 upper limits, 11607 assignments. - CANDID:ANNEAL: read aco celeg.aco *** WARNING: Wrong name "HIST" for residue HIS 80. Angle constraint file "celeg.aco" read, 132 constraints for 132 angles. - CANDID:ANNEAL: calc_all structures=n steps=10000 100 structures selected. 100 random structures created (seed 5671).