02-Sep-2004 09:16:58 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. ___________________________________________________________________ cyana> cyana> cyana> - at3g51030: 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. - at3g51030: read seq ./at3g51030.seq Sequence file "./at3g51030.seq" read, 124 residues. - at3g51030: peakcheck peaks=c13no,n15no,c13noar prot=at3g51030 ------------------------------------------------------------ Peak list : c13no Proton list: at3g51030 - peakcheck: read prot at3g51030 unknown=warn Chemical shift list "at3g51030.prot" read, 1256 chemical shifts. - peakcheck: read peaks c13no Peak list "c13no.peaks" read, 2813 peaks, 2602 assignments. - peakcheck: atom shift unusual Atom shift limit1 - limit2 HB3 ASP- 44 1.345 1.700 3.780 CE3 TRP 49 121.953 117.630 121.930 NE1 TRP 49 134.864 126.260 132.070 N GLY 51 121.378 99.100 120.100 CG PRO 52 28.730 24.100 28.600 N CYSS 53 110.833 111.200 132.300 CG1 ILE 56 31.788 16.500 30.870 CA ALA 57 57.398 47.150 57.300 QE PHE 60 7.630 5.560 7.510 HA ALA 64 2.841 2.940 6.160 HN VAL 83 6.591 6.680 10.150 HD1 TRP 87 7.750 5.930 7.430 HZ2 TRP 87 7.614 6.290 7.570 CA ILE 119 66.884 55.200 66.600 14 shifts outside expected range. - peakcheck: atom shift check Atom Residue Shift Median Deviation Peaks HA GLU- 14 4.333 4.307 0.046 8 HD1 TRP 27 7.192 7.189 0.043 3 HE1 TRP 27 10.195 10.225 0.031 3 HN GLU- 29 8.295 8.316 0.041 6 HA ALA 34 4.133 4.126 0.030 7 QE PHE 45 6.685 6.704 0.031 7 HN LYS+ 66 7.272 7.289 0.032 7 HN ASP- 76 9.104 9.124 0.033 5 QD1 LEU 80 0.548 0.562 0.043 7 HN VAL 83 6.591 6.611 0.031 5 HA ALA 84 3.680 3.684 0.031 10 HN TRP 87 7.686 7.716 0.030 4 HE3 TRP 87 7.714 7.680 0.034 1 HE1 TRP 87 10.560 10.600 0.040 1 HA ILE 89 3.867 3.867 0.032 12 QD PHE 97 7.129 7.148 0.030 8 HN GLU- 100 10.112 10.121 0.041 8 QG2 THR 118 0.230 0.237 0.032 17 18 shifts with spread larger than tolerance. - peakcheck: peak deviations Peak Dim Deviation Atom Residue 4 2 -0.046 HA GLU- 14 2419 1 0.036 QD1 LEU 80 2422 1 0.043 QD1 LEU 80 2433 1 0.041 HN GLU- 29 2441 1 0.031 HN GLU- 29 2949 1 0.030 HN TRP 87 2950 1 0.030 HN TRP 87 2951 1 0.030 HN TRP 87 2986 1 0.032 HA ILE 89 3280 1 0.032 QG2 THR 118 3418 1 -0.030 HA ALA 34 3445 1 0.030 QD PHE 97 3446 1 0.030 QD PHE 97 3481 1 0.033 HN ASP- 76 3485 1 0.031 HN VAL 83 3486 1 0.031 QE PHE 45 3499 1 -0.043 HD1 TRP 27 3514 1 -0.034 HE3 TRP 87 3528 1 0.032 HN LYS+ 66 3535 1 0.041 HN GLU- 100 3574 1 0.040 HE1 TRP 87 3575 1 0.031 HE1 TRP 27 3597 1 0.031 HA ALA 84 23 deviations larger than tolerance. ------------------------------------------------------------ Peak list : n15no Proton list: at3g51030 - peakcheck: read prot at3g51030 unknown=warn Chemical shift list "at3g51030.prot" read, 1256 chemical shifts. - peakcheck: read peaks n15no Peak list "n15no.peaks" read, 1128 peaks, 1000 assignments. - peakcheck: atom shift check Atom Residue Shift Median Deviation Peaks HA TRP 27 4.494 4.494 0.032 3 HN ASP- 62 7.855 7.855 0.032 11 HN PHE 95 9.873 9.873 0.033 11 HA PHE 97 5.363 5.354 0.037 3 HA SER 117 4.237 4.216 0.351 3 5 shifts with spread larger than tolerance. - peakcheck: peak deviations Peak Dim Deviation Atom Residue 344 1 -0.032 HA TRP 27 1011 1 -0.037 HA PHE 97 1344 1 0.032 HN ASP- 62 1350 1 -0.033 HN PHE 95 1360 1 -0.351 HA SER 117 5 deviations larger than tolerance. ------------------------------------------------------------ Peak list : c13noar Proton list: at3g51030 - peakcheck: read prot at3g51030 unknown=warn Chemical shift list "at3g51030.prot" read, 1256 chemical shifts. - peakcheck: read peaks c13noar *** WARNING: Assignment of peak 322 not found in chemical shift list. Peak list "c13noar.peaks" read, 298 peaks, 246 assignments. - peakcheck: atom shift check Atom Residue Shift Median Deviation Peaks QG1 VAL 42 0.366 0.388 0.036 3 1 shift with spread larger than tolerance. - peakcheck: peak deviations Peak Dim Deviation Atom Residue 139 1 0.036 QG1 VAL 42 1 deviations larger than tolerance. - at3g51030: read prot ./at3g51030.prot Chemical shift list "./at3g51030.prot" read, 1256 chemical shifts. - at3g51030: atom stereo HB3 22 27 49 *** ERROR: Illegal parameter "49". *** FATAL ERROR: Program aborted. LAM 6.5.9/MPI 2 C++/ROMIO - Indiana University 02-Sep-2004 09:17:26