09-Jan-2005 14:47:22 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, 67 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, 67 residues. - CANDID: candid peaks=n15no,c13no,c13noar prot=bc019267 calculation=ANNEAL ======================= Check ======================== - candid: peakcheck peaks=n15no,c13no,c13noar prot=bc019267 ------------------------------------------------------------ Peak list : n15no Proton list: bc019267 - peakcheck: read prot bc019267 unknown=warn Chemical shift list "bc019267.prot" read, 661 chemical shifts. - peakcheck: read peaks n15no Peak list "n15no.peaks" read, 1007 peaks, 589 assignments. - peakcheck: atom shift unusual Atom shift limit1 - limit2 HZ PHE 41 5.880 6.190 7.630 CB ARG+ 58 36.158 25.200 35.800 HZ PHE 60 5.889 6.190 7.630 HA LEU 66 2.860 3.130 5.790 CE1 HIS 69 141.656 126.600 140.400 NE ARG+ 94 111.868 78.960 89.300 6 shifts outside expected range. - peakcheck: atom shift check Atom Residue Shift Median Deviation Peaks HG3 PRO 37 1.914 1.883 0.038 2 HG3 GLU- 40 2.181 2.214 0.033 1 HB2 ASP- 44 2.736 2.704 0.038 2 HA LEU 45 4.548 4.587 0.039 1 HG LEU 45 1.311 1.303 0.038 2 HN LEU 50 7.288 7.282 0.039 15 HB3 LEU 50 1.265 1.304 0.039 1 HN HIS 51 8.792 8.792 0.035 19 HA HIS 51 4.888 4.889 0.037 4 HN ARG+ 52 8.680 8.665 0.034 17 HA ARG+ 52 5.088 5.055 0.037 2 HB3 LEU 54 1.857 1.628 0.229 1 HN ALA 55 8.374 8.368 0.031 13 HA CYS 56 4.201 4.169 0.034 3 HB2 CYS 56 2.638 2.657 0.039 4 HB3 CYS 56 3.245 3.223 0.032 3 HA ARG+ 58 4.521 4.552 0.033 2 HB3 ARG+ 58 1.331 1.363 0.032 1 N PHE 60 118.004 118.062 1.045 8 HN PHE 60 8.516 8.516 0.275 10 HB2 PHE 60 2.562 2.570 0.488 5 HN ASN 65 8.775 8.779 0.033 19 HA ASN 65 4.348 4.329 0.032 4 HA LEU 66 2.860 2.867 0.037 4 HG2 ARG+ 71 1.690 1.671 0.038 2 HA LYS+ 73 4.029 4.047 0.038 3 HG3 LYS+ 73 1.652 1.672 0.034 2 HB2 ASP- 74 2.762 2.732 0.035 2 HB2 ARG+ 78 1.890 1.873 0.038 3 HG3 ARG+ 78 2.029 2.026 0.033 4 HB2 LEU 79 1.437 1.402 0.035 1 HD3 LYS+ 80 1.707 1.705 0.039 2 HB3 LEU 82 1.789 1.754 0.035 3 QD2 LEU 82 0.931 0.907 0.031 2 HN VAL 84 7.736 7.742 0.032 10 HN GLU- 85 8.223 8.239 0.035 10 HB3 GLU- 85 1.752 1.785 0.033 1 QE TYR 87 6.952 6.862 0.091 4 HB3 GLN 89 2.099 2.106 0.034 2 HB3 GLU- 91 2.031 2.026 0.031 3 HA ALA 92 4.202 4.163 0.039 1 HA GLU- 93 4.169 4.155 0.031 2 HG2 GLU- 93 2.301 2.275 0.030 3 HN ARG+ 94 8.035 8.034 0.039 12 HA ARG+ 94 4.218 4.232 0.030 3 HA ALA 96 4.307 4.303 0.032 4 46 shifts with spread larger than tolerance. - peakcheck: peak deviations Peak Dim Deviation Atom Residue 18 2 0.035 HN GLU- 85 21 1 0.033 HB3 GLU- 85 21 2 0.035 HN GLU- 85 50 1 -0.039 HA ALA 92 69 2 -0.031 HN ALA 55 124 1 -0.032 HA ALA 96 174 1 -0.031 HA GLU- 93 205 1 0.034 HB3 GLN 89 267 1 0.031 HB3 GLU- 91 275 1 0.033 HG3 GLU- 40 299 1 -0.030 HG2 GLU- 93 310 1 0.034 HG3 LYS+ 73 400 1 -0.229 HB3 LEU 54 441 1 0.488 HB2 PHE 60 461 2 0.275 HN PHE 60 461 3 -1.045 N PHE 60 471 1 -0.034 HA CYS 56 476 1 -0.031 QD2 LEU 82 478 1 0.034 HB3 LEU 82 480 1 -0.039 HB2 CYS 56 516 1 0.035 HD3 LYS+ 80 524 1 -0.035 HB2 ASP- 74 532 1 -0.035 HB3 LEU 82 549 1 -0.039 HD3 LYS+ 80 554 1 0.032 HN VAL 84 569 1 0.037 HA LEU 66 572 1 0.033 HN ASN 65 578 1 -0.035 HB2 LEU 79 594 1 0.039 HB3 LEU 50 613 1 0.038 HA LYS+ 73 628 1 -0.038 HG2 ARG+ 71 651 1 0.032 HB3 ARG+ 58 655 1 0.033 HA ARG+ 58 658 1 -0.032 HA CYS 56 662 1 -0.032 HB3 CYS 56 667 1 -0.035 HB3 LEU 82 673 1 0.034 HN GLU- 85 700 1 0.039 HN LEU 50 717 1 0.036 HA LEU 66 723 1 -0.032 HA ASN 65 745 1 0.481 HB2 PHE 60 750 1 0.035 HN HIS 51 751 1 -0.037 HA ARG+ 52 759 1 0.037 HA HIS 51 759 2 0.034 HN ARG+ 52 774 1 -0.038 HB2 ARG+ 78 780 1 0.039 HA LEU 45 790 1 -0.038 HB2 ASP- 44 836 1 0.033 HG3 ARG+ 78 865 1 -0.038 HG LEU 45 937 1 -0.038 HG3 PRO 37 947 1 0.030 HA ARG+ 94 947 2 0.039 HN ARG+ 94 1151 1 -0.089 QE TYR 87 1151 2 -0.091 QE TYR 87 1297 1 -0.089 QE TYR 87 1297 2 -0.091 QE TYR 87 57 deviations larger than tolerance. ------------------------------------------------------------ Peak list : c13no Proton list: bc019267 - peakcheck: read prot bc019267 unknown=warn Chemical shift list "bc019267.prot" read, 661 chemical shifts. - peakcheck: read peaks c13no *** WARNING: Assignment of peak 1239 not found in chemical shift list. *** WARNING: Assignment of peak 2261 not found in chemical shift list. Peak list "c13no.peaks" read, 1799 peaks, 1133 assignments. - peakcheck: atom shift check Atom Residue Shift Median Deviation Peaks HN ASP- 36 8.455 8.444 0.034 4 HG2 PRO 37 2.026 2.028 0.030 7 HG3 PRO 37 1.914 1.944 0.030 6 HB3 PHE 41 3.058 3.067 0.039 4 HD2 PRO 43 3.844 3.846 0.039 14 HD3 PRO 43 3.676 3.676 0.039 20 HA ASP- 44 4.629 4.594 0.040 5 QD2 LEU 45 0.640 0.640 0.033 23 HA PRO 46 4.393 4.405 0.035 9 HB2 PRO 46 1.655 1.625 0.034 7 HG3 PRO 46 2.045 1.987 0.067 13 HB3 LEU 50 1.265 1.295 0.030 1 HN HIS 51 8.792 8.812 0.033 5 HB3 HIS 51 2.699 2.692 0.037 11 HN CYS 53 8.712 8.715 0.032 6 HB3 LEU 54 1.857 1.857 0.237 16 HA ARG+ 58 4.521 4.538 0.035 8 HB2 TYR 59 2.955 2.937 0.030 10 HB2 PHE 60 2.562 2.562 0.195 14 QE PHE 60 6.730 6.756 0.031 7 HN THR 64 7.904 7.896 0.030 5 CA THR 64 57.728 66.776 9.048 6 HA ASN 65 4.348 4.336 0.037 10 HB3 ASN 65 2.878 2.902 0.038 7 HB3 LEU 66 1.865 1.865 0.039 20 QD PHE 70 7.566 7.582 0.032 4 HG2 ARG+ 71 1.690 1.684 0.034 10 HA SER 72 4.457 4.452 0.036 4 HB3 SER 72 4.418 4.428 0.033 6 HA ASP- 74 4.393 4.400 0.036 7 HN HIS 75 7.522 7.532 0.038 5 HB3 LYS+ 77 1.895 1.921 0.033 4 HG LEU 79 1.355 1.357 0.035 17 HB2 LYS+ 80 1.910 1.914 0.033 8 HB3 GLN 81 2.241 2.247 0.036 8 HG2 GLN 81 2.400 2.400 0.034 15 HA LEU 82 4.289 4.319 0.039 6 HN VAL 84 7.736 7.756 0.031 4 HA VAL 84 4.240 4.257 0.037 9 QE TYR 87 6.952 6.896 0.161 4 HB3 GLN 89 2.099 2.120 0.035 8 HB3 GLU- 93 2.060 2.048 0.036 9 HG2 GLU- 93 2.301 2.300 0.031 11 HG3 MET 98 2.653 2.651 0.035 4 HB VAL 102 1.889 1.889 0.037 6 45 shifts with spread larger than tolerance. - peakcheck: peak deviations Peak Dim Deviation Atom Residue 39 1 -0.034 HB2 PRO 46 109 2 -0.037 HA VAL 84 275 1 -0.039 HB3 PHE 41 277 1 0.030 HG2 PRO 37 335 2 -0.040 HA ASP- 44 347 2 -0.035 HA ASP- 44 390 1 0.034 HD2 PRO 43 390 2 0.039 HD2 PRO 43 392 2 0.039 HD3 PRO 43 400 2 -0.035 HD2 PRO 43 477 1 -0.033 HG2 ARG+ 71 513 1 0.039 HA LEU 82 590 1 -0.036 HB3 GLN 81 593 1 0.035 HB3 GLN 89 593 2 0.030 HG2 GLN 81 607 2 -0.037 HB VAL 102 625 2 -0.035 HG3 MET 98 630 1 0.037 HD3 PRO 43 638 1 0.036 HA ASP- 74 638 2 0.033 HB3 LYS+ 77 655 2 0.033 HB2 LYS+ 80 659 2 -0.030 HB2 PRO 46 683 2 -0.036 HB3 GLU- 93 702 2 -0.032 HB3 GLU- 93 703 1 0.195 HB2 PHE 60 703 2 0.037 HB3 HIS 51 704 2 0.036 HB3 HIS 51 710 1 0.034 HG2 GLN 81 710 2 0.035 HB3 GLN 89 760 1 0.035 HA PRO 46 762 1 0.038 HD3 PRO 43 768 2 -0.067 HG3 PRO 46 792 2 -0.034 HG2 ARG+ 71 793 2 -0.032 HG2 ARG+ 71 822 2 -0.035 HG LEU 79 835 3 9.024 CA THR 64 837 3 9.048 CA THR 64 891 1 0.033 HB3 SER 72 907 1 -0.237 HB3 LEU 54 1114 2 -0.191 HB3 LEU 54 1135 1 -0.030 HG2 ARG+ 71 1228 2 -0.030 HB2 PRO 46 1309 1 -0.035 HA ASP- 44 1309 2 -0.040 HA ASP- 44 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 1341 1 0.030 HB3 LEU 50 1347 2 -0.187 HB3 LEU 54 1351 1 -0.194 HB3 LEU 54 1360 1 0.030 HA LEU 82 1416 3 9.024 CA THR 64 1431 1 -0.036 HA SER 72 1433 1 0.033 HB3 SER 72 1514 1 0.032 QD PHE 70 1526 1 0.031 QE PHE 60 1550 2 -0.030 HB2 PRO 46 1554 2 -0.030 HB2 PRO 46 1555 2 -0.030 HB2 PRO 46 1556 1 -0.066 HG3 PRO 46 1556 2 -0.030 HB2 PRO 46 1676 1 0.031 HA LEU 82 1677 1 0.031 HA LEU 82 1706 1 -0.033 QD2 LEU 45 1766 1 -0.058 HG3 PRO 46 1769 1 -0.058 HG3 PRO 46 1772 1 -0.030 HB2 TYR 59 1773 1 -0.030 HB2 TYR 59 1791 2 0.038 HB3 ASN 65 1803 1 -0.118 QE TYR 87 1820 1 -0.032 HN ASP- 36 1821 1 -0.034 HN ASP- 36 1839 2 -0.031 HG2 GLU- 93 1854 2 0.031 HB3 GLU- 93 1855 2 0.031 HB3 GLU- 93 1856 2 0.031 HB3 GLU- 93 1857 2 0.033 HB3 GLU- 93 1880 3 9.048 CA THR 64 1882 3 9.048 CA THR 64 1893 3 9.048 CA THR 64 1896 1 0.116 HB2 PHE 60 1953 1 0.035 HA ARG+ 58 2036 1 0.030 HN THR 64 2048 2 0.030 HG3 PRO 37 2049 2 0.030 HG3 PRO 37 2053 2 0.030 HG3 PRO 37 2054 2 0.030 HG3 PRO 37 2067 2 0.039 HD2 PRO 43 2137 1 0.033 HN HIS 51 2162 1 0.037 HA ASN 65 2180 1 -0.036 HA ASN 65 2185 1 0.038 HN HIS 75 2220 1 0.031 HN VAL 84 2237 1 -0.039 HB3 LEU 66 2249 1 0.032 HN CYS 53 2252 1 0.032 HN CYS 53 2260 1 -0.161 QE TYR 87 2263 2 0.033 HB3 LYS+ 77 100 deviations larger than tolerance. ------------------------------------------------------------ Peak list : c13noar Proton list: bc019267 - peakcheck: read prot bc019267 unknown=warn Chemical shift list "bc019267.prot" read, 661 chemical shifts. - peakcheck: read peaks c13noar Peak list "c13noar.peaks" read, 227 peaks, 92 assignments. - peakcheck: atom shift check Atom Residue Shift Median Deviation Peaks HG3 PRO 46 2.045 1.973 0.072 1 HD3 PRO 46 3.199 3.165 0.034 1 HN CYS 53 8.712 8.748 0.036 1 HB2 TYR 59 2.955 2.934 0.034 2 QD TYR 59 7.031 7.030 0.033 21 HB2 PHE 60 2.562 2.760 0.336 3 HB3 PHE 70 3.112 3.081 0.031 1 HB3 HIS 75 2.961 2.926 0.035 1 QE TYR 87 6.952 6.829 0.123 1 QB ALA 92 1.459 1.420 0.039 1 10 shifts with spread larger than tolerance. - peakcheck: peak deviations Peak Dim Deviation Atom Residue 12 1 0.033 QD TYR 59 12 2 0.033 QD TYR 59 52 1 -0.035 HB3 HIS 75 67 2 0.033 QD TYR 59 74 1 -0.123 QE TYR 87 81 1 -0.039 QB ALA 92 83 2 0.033 QD TYR 59 87 1 -0.034 HD3 PRO 46 88 1 -0.034 HB2 TYR 59 98 1 -0.072 HG3 PRO 46 107 1 0.336 HB2 PHE 60 108 1 0.159 HB2 PHE 60 116 1 0.036 HN CYS 53 153 1 0.198 HB2 PHE 60 171 1 -0.031 HB3 PHE 70 15 deviations larger than tolerance. cyana> LAM 6.5.9/MPI 2 C++/ROMIO - Indiana University 09-Jan-2005 14:48:37