___________________________________________________________________ CYANA 1.0.6 (pgi) Copyright (c) 2002 Peter Guntert Contains CANDID, copyright (c) 2002 Peter Guntert, Torsten Herrmann All rights reserved. ___________________________________________________________________ cyana> - at3g01050: read lib /usr/local/lib/cyana/lib/cyana.lib Library file "/usr/local/lib/cyana/lib/cyana.lib" read, 50 residue types. - at3g01050: read seq ./at3g01050.seq Sequence file "./at3g01050.seq" read, 99 residues. - at3g01050: peakcheck peaks=c13no_unfold2-cycle7,n15no_candid9edit,c13no_ar-cycl e7 prot=at3g01050 ------------------------------------------------------------ Peak list : c13no_unfold2-cycle7 Proton list: at3g01050 - peakcheck: read prot at3g01050 unknown=warn Chemical shift list "at3g01050.prot" read, 992 chemical shifts. - peakcheck: read peaks c13no_unfold2-cycle7 Peak list "c13no_unfold2-cycle7.peaks" read, 1897 peaks, 884 assignments. - peakcheck: atom shift unusual Atom shift limit1 - limit2 HB3 HIS+ 14 4.210 1.200 3.990 HE3 LYS+ 63 3.282 1.310 3.230 N ALA 70 134.559 113.700 133.900 HB2 LYS+ 78 2.383 0.780 2.300 HB3 LYS+ 81 2.494 0.780 2.300 5 shifts outside expected range. - peakcheck: atom shift check Atom Residue Shift Median Deviation Peaks HA ALA 11 4.213 4.237 0.030 2 QG2 VAL 13 0.844 0.839 0.030 7 QD1 LEU 17 0.934 0.906 0.039 6 HB3 GLU- 18 1.773 1.765 0.036 9 HG2 LYS+ 20 1.000 1.033 0.034 5 HB3 SER 27 3.760 3.728 0.037 2 HB3 ASP- 36 2.581 2.635 0.054 2 HA LYS+ 44 3.985 3.940 0.139 4 HA ILE 48 3.688 3.433 0.261 11 HA SER 49 4.231 4.236 0.032 4 HG3 LYS+ 55 1.430 1.418 0.032 2 HA GLU- 56 4.256 4.268 0.035 4 HA1 GLY 58 2.644 2.553 0.525 30 HB3 SER 69 3.500 3.539 0.039 1 HA VAL 73 4.367 4.265 0.189 18 HG LEU 74 1.127 1.161 0.410 39 QD1 LEU 74 -0.059 -0.031 0.037 17 QD2 LEU 74 0.449 0.466 0.031 13 HB2 GLU- 75 1.941 1.904 0.037 2 HB3 GLU- 75 2.094 2.063 0.084 5 HB3 SER 77 3.977 4.053 0.112 3 HB3 SER 85 4.044 4.072 0.030 3 HB VAL 87 2.097 2.122 0.035 6 CB SER 88 61.902 62.604 2.095 12 HB3 SER 88 3.861 3.866 0.034 10 HA ASN 89 4.056 4.235 0.775 40 HB3 ASN 89 2.787 2.798 0.036 6 QD2 LEU 90 0.815 0.836 0.032 7 QG2 VAL 94 0.686 0.692 0.039 16 HB ILE 100 1.625 1.639 0.038 3 HG12 ILE 100 0.767 0.730 0.038 3 QG2 ILE 101 0.709 0.710 0.031 8 HG3 GLN 102 2.140 2.108 0.034 4 QB ALA 103 1.314 1.315 0.038 22 CB ALA 103 23.463 21.788 5.265 17 HB2 PRO 104 1.851 1.850 0.037 8 HD2 PRO 104 3.582 3.610 0.034 6 HB THR 106 4.117 4.123 0.030 2 HA LYS+ 108 4.246 4.255 0.033 8 39 shifts with spread larger than tolerance. - peakcheck: peak deviations Peak Dim Deviation Atom Residue 15 1 0.775 HA ASN 89 15 3 1.928 CB SER 88 21 2 0.034 HB3 SER 88 21 3 1.955 CB SER 88 33 1 -0.094 HB3 SER 77 33 2 0.076 HB3 SER 77 34 3 1.936 CB SER 88 37 1 -0.462 HA ASN 89 37 3 1.964 CB SER 88 57 1 0.355 HG LEU 74 75 1 -0.399 HG LEU 74 107 2 0.112 HB3 SER 77 110 1 -0.111 HA VAL 73 110 2 0.039 QG2 VAL 94 116 1 0.153 HA ILE 48 147 1 0.060 HG LEU 74 150 1 -0.227 HG LEU 74 155 2 0.033 QG2 VAL 94 165 3 -1.675 CB ALA 103 173 1 0.462 HA ASN 89 173 3 -1.674 CB ALA 103 187 1 0.054 HA ASN 89 187 3 -1.679 CB ALA 103 227 3 -1.669 CB ALA 103 286 2 -0.189 HA VAL 73 290 2 -0.030 QG2 VAL 13 295 1 -0.087 HA VAL 73 367 3 0.707 CB SER 88 372 1 0.276 HA ASN 89 374 3 0.696 CB SER 88 390 3 0.585 CB SER 88 409 3 0.741 CB SER 88 425 1 -0.399 HG LEU 74 425 2 -0.182 HA VAL 73 440 1 0.740 HA ASN 89 526 1 -0.170 HA VAL 73 558 2 0.032 HA SER 49 567 3 -0.528 CB SER 88 588 3 -0.931 CB SER 88 641 3 -0.879 CB SER 88 679 1 0.182 HA ASN 89 716 3 -5.249 CB ALA 103 719 1 0.475 HA ASN 89 719 3 -5.252 CB ALA 103 722 3 -2.095 CB SER 88 723 1 -0.299 HA ASN 89 723 3 -5.265 CB ALA 103 725 1 -0.449 HA ASN 89 725 3 -5.254 CB ALA 103 734 3 -5.249 CB ALA 103 756 1 0.488 HA ASN 89 796 2 -0.031 QG2 ILE 101 953 1 -0.253 HA ILE 48 972 1 -0.130 HA1 GLY 58 972 2 0.035 HA GLU- 56 991 1 -0.354 HA1 GLY 58 992 2 -0.030 HA LYS+ 108 1006 2 -0.033 HA LYS+ 108 1012 2 0.032 HA LYS+ 108 1053 1 0.273 HG LEU 74 1054 1 -0.237 HG LEU 74 1087 1 -0.043 HA LYS+ 44 1087 2 -0.048 HA LYS+ 44 1096 1 -0.395 HG LEU 74 1097 2 -0.051 HA LYS+ 44 1145 1 0.181 HA ILE 48 1239 2 0.030 HA ALA 11 1313 2 0.034 HD2 PRO 104 1320 1 0.489 HA ASN 89 1321 1 0.512 HA ASN 89 1325 1 -0.438 HA ASN 89 1451 2 0.146 HA1 GLY 58 1452 2 -0.427 HA1 GLY 58 1458 1 0.525 HA1 GLY 58 1458 2 -0.041 HA1 GLY 58 1459 1 0.152 HA1 GLY 58 1459 2 -0.422 HA1 GLY 58 1461 1 -0.049 HA1 GLY 58 1461 2 -0.214 HA1 GLY 58 1464 1 -0.203 HA1 GLY 58 1464 2 -0.053 HA1 GLY 58 1466 1 -0.420 HA1 GLY 58 1466 2 0.146 HA1 GLY 58 1467 1 -0.419 HA1 GLY 58 1467 2 -0.424 HA1 GLY 58 1748 1 0.096 HG LEU 74 1748 2 0.038 HB ILE 100 1771 1 0.667 HA ASN 89 1779 2 -0.036 HB3 ASN 89 1879 1 -0.084 HB3 GLU- 75 1940 1 0.636 HA ASN 89 1940 2 -0.034 HG3 GLN 102 1965 1 0.139 HA LYS+ 44 2028 2 0.035 HB VAL 87 2031 2 0.035 HB VAL 87 2033 1 -0.440 HA ASN 89 2033 2 0.037 HB2 PRO 104 2060 2 0.034 HB VAL 87 2066 1 0.332 HA ASN 89 2070 1 -0.297 HA ASN 89 2071 1 -0.437 HA ASN 89 2144 2 -0.036 HB3 GLU- 18 2148 1 0.394 HG LEU 74 2148 2 -0.031 HB3 GLU- 18 2157 1 0.417 HA ASN 89 2181 1 0.175 HA ASN 89 2245 2 -0.037 HB2 GLU- 75 2441 2 0.030 HB THR 106 2531 2 0.038 HG12 ILE 100 2532 2 -0.410 HG LEU 74 2536 1 -0.157 HA ASN 89 2538 1 -0.443 HA ASN 89 2540 1 -0.765 HA ASN 89 2557 1 -0.056 HB3 GLU- 75 2558 2 0.169 HG LEU 74 2569 2 0.335 HG LEU 74 2572 2 0.153 HG LEU 74 2576 1 0.309 HG LEU 74 2576 2 -0.317 HG LEU 74 2578 1 0.039 HG LEU 74 2578 2 0.320 HG LEU 74 2581 1 -0.309 HG LEU 74 2581 2 0.319 HG LEU 74 2582 1 -0.287 HG LEU 74 2582 2 0.030 HG LEU 74 2583 1 -0.401 HG LEU 74 2583 2 0.145 HG LEU 74 2586 2 -0.408 HG LEU 74 2605 1 0.321 HG LEU 74 2605 2 0.034 HG LEU 74 2614 1 -0.231 HG LEU 74 2614 2 -0.211 HG LEU 74 2618 1 -0.051 HA VAL 73 2618 2 -0.134 HG LEU 74 2674 2 0.031 QD2 LEU 74 2677 1 0.328 HG LEU 74 2679 1 0.060 HG LEU 74 2683 1 -0.237 HG LEU 74 2695 2 -0.038 QD1 LEU 17 2708 2 0.033 HG2 LYS+ 20 2712 2 -0.033 QD1 LEU 17 2714 1 0.447 HA ASN 89 2714 2 -0.038 QB ALA 103 2714 3 1.594 CB ALA 103 2716 1 0.304 HA ASN 89 2716 3 1.578 CB ALA 103 2717 1 0.241 HA ASN 89 2720 1 -0.603 HA ASN 89 2720 2 -0.039 QD1 LEU 17 2783 2 0.034 HG2 LYS+ 20 2851 2 -0.259 HA ILE 48 2867 1 0.725 HA ASN 89 2941 2 0.032 QD2 LEU 90 2976 1 0.321 HA ASN 89 2980 2 0.030 HB3 SER 85 2983 2 -0.037 HB3 SER 27 3304 1 -0.031 HB3 GLU- 75 3355 2 -0.255 HA ILE 48 3374 1 -0.461 HA1 GLY 58 3375 1 0.113 HA1 GLY 58 3379 1 0.283 HA1 GLY 58 3389 2 0.032 QD2 LEU 90 3390 1 -0.243 HA ASN 89 3390 2 0.032 QD2 LEU 90 3392 1 -0.474 HA1 GLY 58 3393 1 0.115 HA1 GLY 58 3394 1 0.261 HA1 GLY 58 3411 2 0.039 HB3 SER 69 3413 2 -0.259 HA ILE 48 3414 2 -0.259 HA ILE 48 3415 2 -0.261 HA ILE 48 3430 1 -0.357 HA ASN 89 3430 3 1.532 CB ALA 103 3431 1 -0.357 HA ASN 89 3431 3 1.464 CB ALA 103 3438 1 -0.173 HA VAL 73 3460 2 0.033 HG2 LYS+ 20 3462 1 0.724 HA ASN 89 3462 2 -0.038 QB ALA 103 3462 3 1.594 CB ALA 103 3463 2 -0.032 HG3 LYS+ 55 3465 2 0.331 HG LEU 74 3472 2 -0.037 HG12 ILE 100 3473 1 0.263 HG LEU 74 3473 2 -0.037 HG12 ILE 100 3511 2 -0.037 HB2 GLU- 75 3598 1 -0.450 HA ASN 89 3599 1 -0.294 HA ASN 89 3616 2 -0.032 HG3 GLN 102 3618 2 -0.032 HG3 GLN 102 3620 2 -0.032 HG3 GLN 102 3673 1 0.184 HA ILE 48 3674 1 -0.260 HA ILE 48 3688 2 0.054 HB3 ASP- 36 3691 2 0.054 HB3 ASP- 36 3732 2 -0.182 HA1 GLY 58 3733 1 -0.184 HA1 GLY 58 3733 2 -0.182 HA1 GLY 58 3734 1 -0.177 HA1 GLY 58 3765 1 -0.444 HA ASN 89 3805 1 0.183 HA ILE 48 3834 1 -0.107 HA VAL 73 3835 1 0.747 HA ASN 89 3839 3 -1.707 CB ALA 103 3840 3 -1.707 CB ALA 103 3844 2 0.037 QD1 LEU 74 3846 3 -1.669 CB ALA 103 3853 1 0.232 HG LEU 74 3858 1 -0.098 HA VAL 73 3882 1 0.120 HA VAL 73 3882 2 -0.186 HA VAL 73 3883 1 -0.188 HA VAL 73 3883 2 -0.186 HA VAL 73 213 deviations larger than tolerance. ------------------------------------------------------------ Peak list : n15no_candid9edit Proton list: at3g01050 - peakcheck: read prot at3g01050 unknown=warn Chemical shift list "at3g01050.prot" read, 992 chemical shifts. - peakcheck: read peaks n15no_candid9edit *** WARNING: Assignment of peak 783 not found in chemical shift list. *** WARNING: Assignment of peak 930 not found in chemical shift list. Peak list "n15no_candid9edit.peaks" read, 1125 peaks, 687 assignments. - peakcheck: atom shift check Atom Residue Shift Median Deviation Peaks HN LEU 17 8.965 8.966 0.036 15 HA ILE 19 4.875 4.376 0.998 2 HB3 ASP- 36 2.581 2.635 0.058 2 HA THR 39 3.426 4.734 1.314 2 HA VAL 40 4.752 3.430 1.326 2 HA LEU 43 3.738 3.700 0.038 2 HA LYS+ 44 3.985 3.500 0.490 2 HA GLU- 45 3.810 3.844 0.057 3 HA ILE 48 3.688 3.406 0.290 2 HA1 GLY 58 2.644 2.831 0.436 8 HA VAL 65 4.271 4.241 0.033 3 HA ILE 68 4.997 4.957 0.040 1 HA SER 69 4.881 4.966 0.086 2 HA VAL 73 4.367 4.297 0.201 5 HG LEU 74 1.127 1.201 0.420 8 HB3 GLU- 75 2.094 2.034 0.078 4 HA ASN 89 4.056 4.763 0.846 7 HN ALA 91 8.298 8.292 0.031 8 HN VAL 94 8.217 8.218 0.038 14 HA VAL 94 4.338 4.267 0.075 2 HB VAL 94 1.756 1.776 0.040 2 HA THR 96 3.910 4.840 0.930 1 HA MET 97 4.822 4.944 0.122 3 HA HIS+ 98 4.919 4.862 0.115 2 HA ILE 100 4.462 4.573 0.221 2 25 shifts with spread larger than tolerance. - peakcheck: peak deviations Peak Dim Deviation Atom Residue 5 1 0.122 HA MET 97 7 1 0.221 HA ILE 100 30 1 -0.201 HA VAL 73 31 1 -0.216 HG LEU 74 34 1 0.101 HG LEU 74 45 1 -0.033 HA VAL 65 51 1 -0.034 HB3 GLU- 75 61 1 0.707 HA ASN 89 67 1 0.930 HA THR 96 71 1 0.116 HA MET 97 84 1 0.058 HB3 ASP- 36 91 1 -0.075 HA VAL 94 159 2 0.031 HN ALA 91 160 2 0.031 HN ALA 91 176 1 -0.290 HA ILE 48 178 1 0.122 HA MET 97 183 1 -0.115 HA HIS+ 98 185 2 -0.036 HN LEU 17 192 2 -0.036 HN LEU 17 220 1 -0.193 HA VAL 73 228 1 -0.322 HA1 GLY 58 382 1 1.302 HA THR 39 383 1 -1.326 HA VAL 40 392 1 0.420 HG LEU 74 393 1 -0.078 HB3 GLU- 75 394 1 0.269 HG LEU 74 396 1 -0.306 HG LEU 74 405 1 -0.076 HB3 GLU- 75 406 1 -0.301 HG LEU 74 407 1 -0.070 HA VAL 73 411 1 -0.044 HB3 GLU- 75 469 2 0.038 HN VAL 94 507 1 -0.068 HA VAL 94 510 1 0.040 HB VAL 94 522 1 0.187 HA VAL 73 555 1 0.326 HA ASN 89 585 1 0.779 HA ASN 89 589 1 0.645 HA ASN 89 594 1 -0.038 HA LEU 43 595 1 -1.318 HA VAL 40 665 1 0.083 HA SER 69 716 1 0.057 HA GLU- 45 746 1 -0.030 HA VAL 65 770 1 0.724 HA ASN 89 772 1 0.846 HA ASN 89 777 1 -0.490 HA LYS+ 44 808 1 1.314 HA THR 39 839 1 0.049 HB3 ASP- 36 942 1 0.236 HA1 GLY 58 946 1 -0.326 HA1 GLY 58 953 1 -0.274 HA ILE 48 955 1 0.034 HA GLU- 45 960 1 0.250 HA1 GLY 58 964 1 0.257 HA1 GLY 58 1061 1 -0.436 HA1 GLY 58 1062 1 0.138 HA1 GLY 58 1067 1 0.251 HA1 GLY 58 1107 1 0.046 HG LEU 74 1108 1 0.157 HG LEU 74 1130 1 0.312 HA ASN 89 1157 1 -0.040 HA ILE 68 1161 1 0.086 HA SER 69 1170 1 -0.481 HA LYS+ 44 1171 1 -0.038 HA LEU 43 1176 1 -0.998 HA ILE 19 65 deviations larger than tolerance. ------------------------------------------------------------ Peak list : c13no_ar-cycle7 Proton list: at3g01050 - peakcheck: read prot at3g01050 unknown=warn Chemical shift list "at3g01050.prot" read, 992 chemical shifts. - peakcheck: read peaks c13no_ar-cycle7 Peak list "c13no_ar-cycle7.peaks" read, 241 peaks, 77 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. - at3g01050: read prot ./at3g01050.prot Chemical shift list "./at3g01050.prot" read, 992 chemical shifts. - at3g01050: read peaks ./c13no_unfold2-cycle7.peaks assigned integrated Peak list "./c13no_unfold2-cycle7.peaks" read, 884 peaks, 884 assignments. - at3g01050: peaks set volume=abs(volume) Volume of 884 peaks set. - at3g01050: atom shift check Atom Residue Shift Median Deviation Peaks HA ALA 11 4.213 4.237 0.030 2 QG2 VAL 13 0.844 0.839 0.030 7 QD1 LEU 17 0.934 0.906 0.039 6 HB3 GLU- 18 1.773 1.765 0.036 9 HG2 LYS+ 20 1.000 1.033 0.034 5 HB3 SER 27 3.760 3.728 0.037 2 HB3 ASP- 36 2.581 2.635 0.054 2 HA LYS+ 44 3.985 3.940 0.139 4 HA ILE 48 3.688 3.433 0.261 11 HA SER 49 4.231 4.236 0.032 4 HG3 LYS+ 55 1.430 1.418 0.032 2 HA GLU- 56 4.256 4.268 0.035 4 HA1 GLY 58 2.644 2.553 0.525 30 HB3 SER 69 3.500 3.539 0.039 1 HA VAL 73 4.367 4.265 0.189 18 HG LEU 74 1.127 1.161 0.410 39 QD1 LEU 74 -0.059 -0.031 0.037 17 QD2 LEU 74 0.449 0.466 0.031 13 HB2 GLU- 75 1.941 1.904 0.037 2 HB3 GLU- 75 2.094 2.063 0.084 5 HB3 SER 77 3.977 4.053 0.112 3 HB3 SER 85 4.044 4.072 0.030 3 HB VAL 87 2.097 2.122 0.035 6 CB SER 88 61.902 62.604 2.095 12 HB3 SER 88 3.861 3.866 0.034 10 HA ASN 89 4.056 4.235 0.775 40 HB3 ASN 89 2.787 2.798 0.036 6 QD2 LEU 90 0.815 0.836 0.032 7 QG2 VAL 94 0.686 0.692 0.039 16 HB ILE 100 1.625 1.639 0.038 3 HG12 ILE 100 0.767 0.730 0.038 3 QG2 ILE 101 0.709 0.710 0.031 8 HG3 GLN 102 2.140 2.108 0.034 4 QB ALA 103 1.314 1.315 0.038 22 CB ALA 103 23.463 21.788 5.265 17 HB2 PRO 104 1.851 1.850 0.037 8 HD2 PRO 104 3.582 3.610 0.034 6 HB THR 106 4.117 4.123 0.030 2 HA LYS+ 108 4.246 4.255 0.033 8 39 shifts with spread larger than tolerance. - at3g01050: caliba Calibration class: backbone 220 of 884 peaks, 220 of 884 assignments selected. Calibration function: 3.14E+06 * 1/d**6 183 upper limits added, 0 at lower, 0 at upper limit, average 3.41 A. Calibration class: side-chain 300 of 884 peaks, 300 of 884 assignments selected. 300 of 884 peaks, 300 of 884 assignments selected. Calibration function: 5.45E+05 * 1/d**4 210 upper limits added, 16 at lower, 8 at upper limit, average 3.85 A. Calibration class: methyl 364 of 884 peaks, 364 of 884 assignments selected. Calibration function: 1.82E+05 * 1/d**4 321 upper limits added, 5 at lower, 7 at upper limit, average 4.93 A. - at3g01050: write upl c13no_cal.upl Distance constraint file "c13no_cal.upl" written, 714 upper limits, 714 assignments. - at3g01050: distance delete 714 distance constraints deleted. - at3g01050: read peaks ./n15no_candid9edit.peaks assigned integrated *** WARNING: Assignment of peak 783 not found in chemical shift list. *** WARNING: Assignment of peak 930 not found in chemical shift list. Peak list "./n15no_candid9edit.peaks" read, 687 peaks, 687 assignments. - at3g01050: peaks set volume=abs(volume) Volume of 687 peaks set. - at3g01050: atom shift check Atom Residue Shift Median Deviation Peaks HN LEU 17 8.965 8.966 0.036 15 HA ILE 19 4.875 4.376 0.998 2 HB3 ASP- 36 2.581 2.635 0.058 2 HA THR 39 3.426 4.734 1.314 2 HA VAL 40 4.752 3.430 1.326 2 HA LEU 43 3.738 3.700 0.038 2 HA LYS+ 44 3.985 3.500 0.490 2 HA GLU- 45 3.810 3.844 0.057 3 HA ILE 48 3.688 3.406 0.290 2 HA1 GLY 58 2.644 2.831 0.436 8 HA VAL 65 4.271 4.241 0.033 3 HA ILE 68 4.997 4.957 0.040 1 HA SER 69 4.881 4.966 0.086 2 HA VAL 73 4.367 4.297 0.201 5 HG LEU 74 1.127 1.201 0.420 8 HB3 GLU- 75 2.094 2.034 0.078 4 HA ASN 89 4.056 4.763 0.846 7 HN ALA 91 8.298 8.292 0.031 8 HN VAL 94 8.217 8.218 0.038 14 HA VAL 94 4.338 4.267 0.075 2 HB VAL 94 1.756 1.776 0.040 2 HA THR 96 3.910 4.840 0.930 1 HA MET 97 4.822 4.944 0.122 3 HA HIS+ 98 4.919 4.862 0.115 2 HA ILE 100 4.462 4.573 0.221 2 25 shifts with spread larger than tolerance. - at3g01050: caliba Calibration class: backbone 509 of 687 peaks, 509 of 687 assignments selected. Calibration function: 3.86E+06 * 1/d**6 412 upper limits added, 1 at lower, 0 at upper limit, average 3.41 A. Calibration class: side-chain 101 of 687 peaks, 101 of 687 assignments selected. 101 of 687 peaks, 101 of 687 assignments selected. Calibration function: 6.71E+05 * 1/d**4 92 upper limits added, 4 at lower, 4 at upper limit, average 4.25 A. Calibration class: methyl 77 of 687 peaks, 77 of 687 assignments selected. Calibration function: 2.24E+05 * 1/d**4 77 upper limits added, 0 at lower, 1 at upper limit, average 5.05 A. - at3g01050: write upl n15no_cal.upl Distance constraint file "n15no_cal.upl" written, 581 upper limits, 581 assignments. - at3g01050: distance delete 581 distance constraints deleted. - at3g01050: atom shift check Atom Residue Shift Median Deviation Peaks HN LEU 17 8.965 8.966 0.036 15 HA ILE 19 4.875 4.376 0.998 2 HB3 ASP- 36 2.581 2.635 0.058 2 HA THR 39 3.426 4.734 1.314 2 HA VAL 40 4.752 3.430 1.326 2 HA LEU 43 3.738 3.700 0.038 2 HA LYS+ 44 3.985 3.500 0.490 2 HA GLU- 45 3.810 3.844 0.057 3 HA ILE 48 3.688 3.406 0.290 2 HA1 GLY 58 2.644 2.831 0.436 8 HA VAL 65 4.271 4.241 0.033 3 HA ILE 68 4.997 4.957 0.040 1 HA SER 69 4.881 4.966 0.086 2 HA VAL 73 4.367 4.297 0.201 5 HG LEU 74 1.127 1.201 0.420 8 HB3 GLU- 75 2.094 2.034 0.078 4 HA ASN 89 4.056 4.763 0.846 7 HN ALA 91 8.298 8.292 0.031 8 HN VAL 94 8.217 8.218 0.038 14 HA VAL 94 4.338 4.267 0.075 2 HB VAL 94 1.756 1.776 0.040 2 HA THR 96 3.910 4.840 0.930 1 HA MET 97 4.822 4.944 0.122 3 HA HIS+ 98 4.919 4.862 0.115 2 HA ILE 100 4.462 4.573 0.221 2 25 shifts with spread larger than tolerance. - at3g01050: read peaks ./c13no_ar-cycle7.peaks assigned integrated Peak list "./c13no_ar-cycle7.peaks" read, 77 peaks, 77 assignments. - at3g01050: peaks set volume=abs(volume) Volume of 77 peaks set. - at3g01050: caliba bb=3.0E+06 dmax=6.0 Calibration class: backbone 1 of 77 peaks, 1 of 77 assignments selected. Calibration function: 3.00E+06 * 1/d**6 0 upper limits added. Calibration class: side-chain 57 of 77 peaks, 57 of 77 assignments selected. 57 of 77 peaks, 57 of 77 assignments selected. Calibration function: 5.21E+05 * 1/d**4 44 upper limits added, 0 at lower, 2 at upper limit, average 5.96 A. Calibration class: methyl 19 of 77 peaks, 19 of 77 assignments selected. Calibration function: 1.74E+05 * 1/d**4 19 upper limits added, 0 at lower, 1 at upper limit, average 7.75 A. - at3g01050: write upl c13no_ar_cal.upl Distance constraint file "c13no_ar_cal.upl" written, 63 upper limits, 63 assignments. - at3g01050: distance delete 63 distance constraints deleted. - at3g01050: read upl c13no_cal.upl Distance constraint file "c13no_cal.upl" read, 714 upper limits, 714 assignments. - at3g01050: read upl n15no_cal.upl append Distance constraint file "n15no_cal.upl" read, 581 upper limits, 581 assignments. - at3g01050: read upl c13no_ar_cal.upl append Distance constraint file "c13no_ar_cal.upl" read, 63 upper limits, 63 assignments. - at3g01050: distance modify Too restrictive distance constraints: limit dmin dmax Upper HA1 GLY 30 - HG3 PRO 31 3.55 4.20 6.04 Number of modified constraints: 789 - at3g01050: write upl at3g01050.upl Distance constraint file "at3g01050.upl" written, 789 upper limits, 789 assignments. - at3g01050: read aco at3g01050.aco Angle constraint file "at3g01050.aco" read, 112 constraints for 112 angles. - at3g01050: distance stat Residue intra short med long Total 199 289 78 223 - at3g01050: calc_all 100 command=anneal steps=10000 100 structures selected. 100 random structures created (seed 35621). Structure annealed in 36 s, f = 185.802. Structure annealed in 35 s, f = 159.796. Structure annealed in 36 s, f = 146.223. Structure annealed in 36 s, f = 167.968. Structure annealed in 35 s, f = 159.520. Structure annealed in 36 s, f = 203.143. Structure annealed in 35 s, f = 171.232. Structure annealed in 35 s, f = 155.775. Structure annealed in 35 s, f = 198.333. Structure annealed in 35 s, f = 155.127. Structure annealed in 36 s, f = 128.111. Structure annealed in 36 s, f = 172.463. Structure annealed in 36 s, f = 182.573. Structure annealed in 36 s, f = 120.582. Structure annealed in 36 s, f = 220.300. Structure annealed in 35 s, f = 140.058. Structure annealed in 35 s, f = 158.485. Structure annealed in 35 s, f = 169.290. Structure annealed in 35 s, f = 155.381. Structure annealed in 36 s, f = 194.785. Structure annealed in 35 s, f = 191.506. Structure annealed in 35 s, f = 126.914. Structure annealed in 35 s, f = 150.106. Structure annealed in 36 s, f = 151.585. Structure annealed in 36 s, f = 224.415. Structure annealed in 36 s, f = 143.969. Structure annealed in 36 s, f = 181.254. Structure annealed in 35 s, f = 130.375. Structure annealed in 36 s, f = 132.922. Structure annealed in 35 s, f = 226.070. Structure annealed in 36 s, f = 157.318. Structure annealed in 35 s, f = 178.799. Structure annealed in 36 s, f = 189.591. Structure annealed in 36 s, f = 167.636. Structure annealed in 36 s, f = 154.265. Structure annealed in 35 s, f = 184.954. Structure annealed in 36 s, f = 349.780. Structure annealed in 35 s, f = 191.657. Structure annealed in 36 s, f = 215.181. Structure annealed in 37 s, f = 140.035. Structure annealed in 35 s, f = 145.119. Structure annealed in 35 s, f = 180.097. Structure annealed in 36 s, f = 146.211. Structure annealed in 36 s, f = 165.863. Structure annealed in 35 s, f = 149.184. Structure annealed in 35 s, f = 172.154. Structure annealed in 36 s, f = 199.412. Structure annealed in 35 s, f = 121.410. Structure annealed in 36 s, f = 167.287. Structure annealed in 36 s, f = 199.487. Structure annealed in 35 s, f = 163.084. Structure annealed in 36 s, f = 150.640. Structure annealed in 36 s, f = 163.192. Structure annealed in 35 s, f = 158.486. Structure annealed in 36 s, f = 149.040. Structure annealed in 36 s, f = 219.346. Structure annealed in 35 s, f = 157.632. Structure annealed in 36 s, f = 147.255. Structure annealed in 37 s, f = 156.617. Structure annealed in 37 s, f = 174.092. Structure annealed in 35 s, f = 169.626. Structure annealed in 35 s, f = 181.336. Structure annealed in 37 s, f = 203.386. Structure annealed in 36 s, f = 160.851. Structure annealed in 35 s, f = 164.209. Structure annealed in 36 s, f = 141.847. Structure annealed in 35 s, f = 175.816. Structure annealed in 36 s, f = 184.012. Structure annealed in 36 s, f = 148.176. Structure annealed in 36 s, f = 130.646. Structure annealed in 36 s, f = 248.491. Structure annealed in 35 s, f = 130.671. Structure annealed in 36 s, f = 177.268. Structure annealed in 35 s, f = 138.055. Structure annealed in 36 s, f = 175.653. Structure annealed in 35 s, f = 147.660. Structure annealed in 35 s, f = 153.420. Structure annealed in 36 s, f = 166.850. Structure annealed in 37 s, f = 191.246. Structure annealed in 36 s, f = 165.984. Structure annealed in 36 s, f = 177.825. Structure annealed in 36 s, f = 204.038. Structure annealed in 36 s, f = 187.045. Structure annealed in 36 s, f = 176.672. Structure annealed in 36 s, f = 267.386. Structure annealed in 36 s, f = 215.294. Structure annealed in 36 s, f = 283.300. Structure annealed in 35 s, f = 174.770. Structure annealed in 36 s, f = 273.657. Structure annealed in 35 s, f = 202.657. Structure annealed in 36 s, f = 279.524. Structure annealed in 36 s, f = 144.098. Structure annealed in 35 s, f = 167.491. Structure annealed in 36 s, f = 239.592. Structure annealed in 36 s, f = 214.910. Structure annealed in 36 s, f = 199.961. Structure annealed in 36 s, f = 120.040. Structure annealed in 36 s, f = 166.348. Structure annealed in 36 s, f = 179.221. Structure annealed in 36 s, f = 265.561. 100 structures finished in 899 s (8 s/structure). - at3g01050: overview structures=20 range=10..108 cor full 20 structures selected. Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 120.04 133 88.0 2.66 79 53.9 0.64 38 673.6 48.81 2 120.58 133 91.0 2.45 65 51.6 1.06 38 660.0 51.62 3 121.41 128 86.3 2.86 80 56.1 0.66 43 775.6 50.57 4 126.91 129 86.2 2.55 85 55.1 0.78 45 857.9 51.79 5 128.11 140 97.4 2.42 83 55.6 0.64 48 794.4 50.95 6 130.37 126 85.2 2.74 70 54.1 0.80 45 841.0 47.84 7 130.65 134 92.5 2.67 83 59.3 0.72 35 642.9 66.38 8 130.67 136 95.5 2.90 78 54.7 0.72 40 700.1 61.35 9 132.92 119 84.9 2.29 99 64.6 0.80 42 793.3 49.47 10 138.05 121 84.2 2.25 97 63.1 0.89 47 821.5 60.44 11 140.03 127 90.0 3.47 97 64.1 0.73 40 781.7 68.28 12 140.06 115 85.3 3.38 114 64.8 0.79 38 731.9 49.62 13 141.85 137 96.9 3.27 81 59.8 0.74 48 954.7 50.01 14 143.97 128 92.4 2.59 73 53.9 0.83 48 894.2 48.32 15 144.10 118 82.9 2.62 103 65.5 0.91 58 982.3 57.69 16 145.12 112 84.1 2.24 105 71.1 0.99 45 817.1 75.15 17 146.21 127 90.0 3.41 80 55.9 0.90 41 839.9 42.50 18 146.22 128 91.6 3.04 87 58.4 0.83 34 848.1 70.10 19 147.25 126 89.9 2.48 117 72.2 1.10 45 799.7 64.55 20 147.66 124 90.0 3.51 72 53.7 0.86 43 929.3 54.04 Ave 136.11 127 89.2 2.79 87 59.4 0.82 43 807.0 55.97 +/- 9.23 7 4.2 0.41 14 5.9 0.13 5 91.5 8.73 Min 120.04 112 82.9 2.24 65 51.6 0.64 34 642.9 42.50 Max 147.66 140 97.4 3.51 117 72.2 1.10 58 982.3 75.15 Overview file "at3g01050.ovw" written. DG coordinate file "at3g01050.cor" written, 20 conformers. cyana>