___________________________________________________________________ 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, 101 residues. - at3g01050: peakcheck peaks=c13no_60a,n15no_61b,c13no_ar_60a prot=at3g01050_fina l ------------------------------------------------------------ Peak list : c13no_60a Proton list: at3g01050_final - peakcheck: read prot at3g01050_final unknown=warn Chemical shift list "at3g01050_final.prot" read, 1044 chemical shifts. - peakcheck: read peaks c13no_60a *** WARNING: Assignment of peak 2798 not found in chemical shift list. *** WARNING: Assignment of peak 3389 not found in chemical shift list. Peak list "c13no_60a.peaks" read, 2258 peaks, 1702 assignments. - peakcheck: atom shift unusual Atom shift limit1 - limit2 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 CG LYS+ 78 26.660 20.900 26.440 CG LYS+ 108 29.224 20.900 26.440 CD LYS+ 110 38.000 25.400 33.500 6 shifts outside expected range. - peakcheck: atom shift check Atom Residue Shift Median Deviation Peaks HN GLN 16 8.173 8.194 0.051 5 HN LEU 17 8.955 8.986 0.031 5 HN GLU- 18 8.482 8.509 0.042 8 HG13 ILE 19 1.685 1.673 0.039 6 HN PHE 21 8.939 8.963 0.042 5 HB3 PHE 21 2.724 2.737 0.038 11 HN LEU 23 9.288 9.312 0.034 10 QD1 LEU 23 0.586 0.586 0.032 32 HN ASP- 25 7.608 7.633 0.031 2 HA PRO 31 4.995 4.984 0.033 7 HD3 PRO 31 3.462 3.470 0.034 10 HN ALA 33 8.193 8.209 0.034 4 HA THR 39 4.712 4.789 0.080 2 HB THR 39 4.815 4.759 0.056 2 HN LYS+ 44 7.887 7.919 0.046 5 HA LYS+ 44 3.529 3.523 0.045 20 QG2 ILE 48 0.683 0.716 0.043 16 HG13 ILE 48 1.459 1.465 0.030 8 CB SER 49 63.546 63.538 0.996 5 HN LYS+ 55 7.811 7.837 0.038 5 HB3 LYS+ 55 1.946 1.776 0.170 7 CG LYS+ 55 25.848 25.250 0.598 3 HG3 LYS+ 55 1.430 1.398 0.032 5 HN GLU- 56 8.735 8.776 0.045 4 HA PRO 59 4.245 4.261 0.031 7 HN LYS+ 63 7.829 7.847 0.031 5 HB3 GLU- 64 2.023 2.025 0.337 6 HG3 GLU- 64 2.027 2.055 0.251 7 HA VAL 65 4.181 4.203 0.030 4 HB VAL 65 2.098 2.012 0.088 6 HB3 LYS+ 66 1.662 1.657 0.030 8 HN SER 69 8.785 8.814 0.036 5 HA GLU- 75 4.262 4.222 0.048 4 HG3 LYS+ 78 1.376 1.372 0.263 13 HG3 LYS+ 81 1.357 1.342 0.041 5 HA PRO 86 4.409 4.475 0.066 3 HD3 PRO 86 3.819 3.828 0.043 7 HN ASN 89 8.276 8.301 0.078 3 HD21 ASN 89 7.638 7.262 0.750 2 HG LEU 90 1.438 1.627 0.189 4 QD2 LEU 90 0.869 0.836 0.055 5 HA ALA 91 4.383 4.238 0.145 1 QB ALA 91 1.424 1.366 0.058 5 HN ALA 93 7.802 7.826 0.035 3 HG3 MET 97 2.215 2.198 0.036 10 QG2 VAL 99 0.958 0.952 0.032 18 HB ILE 101 2.070 2.064 0.031 13 QG2 ILE 101 0.701 0.716 0.037 16 HE22 GLN 102 7.310 7.339 0.038 2 HA ALA 103 4.535 4.545 0.033 3 HA LYS+ 108 4.238 4.270 0.033 5 HB3 LYS+ 108 1.795 1.791 0.197 5 52 shifts with spread larger than tolerance. - peakcheck: peak deviations Peak Dim Deviation Atom Residue 16 1 0.074 HA THR 39 78 2 0.032 QG2 VAL 99 364 3 -0.996 CB SER 49 673 2 -0.053 QB ALA 91 674 2 -0.058 QB ALA 91 679 1 -0.145 HA ALA 91 679 2 -0.058 QB ALA 91 733 1 -0.041 HG3 LYS+ 81 935 1 0.036 HG3 MET 97 940 1 -0.039 HG13 ILE 19 950 2 0.033 QG2 ILE 48 951 2 0.032 QG2 ILE 48 952 2 0.034 QG2 ILE 48 953 2 0.033 QG2 ILE 48 954 2 0.034 QG2 ILE 48 955 2 0.037 QG2 ILE 48 960 1 0.038 QG2 ILE 48 960 2 0.033 QG2 ILE 48 963 2 0.036 QG2 ILE 48 991 2 -0.038 HA GLU- 75 1005 2 0.032 HA LYS+ 108 1051 1 0.197 HB3 LYS+ 108 1051 2 0.032 HA LYS+ 108 1157 1 -0.033 QD2 LEU 90 1158 1 0.032 QG2 ILE 48 1268 1 0.030 HA VAL 65 1321 1 0.033 HA ALA 103 1374 1 0.031 HN LEU 17 1375 1 0.031 HN LEU 17 1757 1 0.038 HB3 PHE 21 1767 1 -0.078 HN ASN 89 1770 1 -0.750 HD21 ASN 89 1800 1 0.042 QG2 ILE 48 1801 2 0.032 HG3 GLU- 64 1805 2 0.251 HG3 GLU- 64 1938 2 -0.088 HB VAL 65 1952 2 -0.086 HB VAL 65 1963 1 0.032 HA LYS+ 108 2049 1 -0.170 HB3 LYS+ 55 2049 2 -0.170 HB3 LYS+ 55 2057 2 -0.170 HB3 LYS+ 55 2068 1 0.039 HD3 PRO 86 2105 2 0.337 HB3 GLU- 64 2154 1 0.043 HN GLU- 56 2155 1 0.035 HN GLU- 56 2533 1 0.064 HA PRO 86 2667 1 0.036 HN SER 69 2694 1 0.032 HN LYS+ 55 2694 2 -0.032 HG3 LYS+ 55 2694 3 -0.598 CG LYS+ 55 2851 1 0.037 QG2 ILE 48 2865 1 0.034 HN LEU 23 2896 1 -0.050 QD2 LEU 90 2896 2 -0.055 QD2 LEU 90 2991 1 -0.086 HB VAL 65 3302 1 -0.048 QB ALA 91 3302 2 -0.058 QB ALA 91 3459 1 0.031 HN LEU 17 3485 1 0.046 HN LYS+ 44 3491 2 0.189 HG LEU 90 3500 1 0.031 HN LEU 17 3514 1 0.030 HN GLU- 18 3571 1 0.032 HN LYS+ 44 3574 1 0.031 HA PRO 59 3614 1 0.038 HE22 GLN 102 3635 1 -0.033 HA PRO 31 3660 1 0.032 HD3 PRO 31 3682 1 0.042 HN PHE 21 3687 1 0.031 HN ASP- 25 3721 1 0.032 QD1 LEU 23 3735 1 0.255 HG3 LYS+ 78 3736 1 0.263 HG3 LYS+ 78 3751 1 0.042 HN GLU- 18 3805 2 0.033 QG2 ILE 48 3806 2 0.033 QG2 ILE 48 3926 1 0.030 HG13 ILE 48 3927 1 0.043 QG2 ILE 48 3934 1 0.039 HN GLU- 56 3972 1 -0.031 HB ILE 101 3974 1 -0.031 HB ILE 101 4028 1 0.030 HN GLU- 18 4030 1 0.031 HN LEU 17 4058 1 -0.078 HB VAL 65 4058 2 -0.086 HB VAL 65 4063 2 -0.088 HB VAL 65 4070 1 0.035 HN ALA 93 4135 2 0.332 HB3 GLU- 64 4140 1 -0.045 HA LYS+ 44 4142 1 0.032 HN LYS+ 44 4156 2 -0.032 HG3 LYS+ 55 4156 3 -0.598 CG LYS+ 55 4162 1 0.045 HN GLU- 56 4179 1 0.034 HN LEU 23 4268 1 0.051 HN GLN 16 4270 1 0.039 HD3 PRO 86 4272 1 0.066 HA PRO 86 4273 1 0.066 HA PRO 86 4279 1 0.043 HD3 PRO 86 4282 1 0.188 HG LEU 90 4282 2 0.189 HG LEU 90 4283 2 0.189 HG LEU 90 4315 1 -0.048 HA GLU- 75 4315 2 -0.042 HA GLU- 75 4319 2 -0.038 HA GLU- 75 4354 1 0.030 QG2 ILE 101 4360 1 0.037 QG2 ILE 101 4366 2 -0.170 HB3 LYS+ 55 4368 2 -0.032 HG3 LYS+ 55 4368 3 -0.598 CG LYS+ 55 4369 2 -0.170 HB3 LYS+ 55 4416 1 0.030 HB3 LYS+ 66 4419 1 -0.056 HB THR 39 4460 1 0.034 HN ALA 33 4466 2 -0.170 HB3 LYS+ 55 4470 1 0.038 HN LYS+ 55 4513 1 0.080 HA THR 39 4514 1 -0.056 HB THR 39 4532 1 0.036 HN ASN 89 4555 2 -0.170 HB3 LYS+ 55 4568 1 0.031 HN LYS+ 63 4570 1 0.032 HA LYS+ 108 4570 2 0.033 HA LYS+ 108 4590 1 0.034 HD3 PRO 31 123 deviations larger than tolerance. ------------------------------------------------------------ Peak list : n15no_61b Proton list: at3g01050_final - peakcheck: read prot at3g01050_final unknown=warn Chemical shift list "at3g01050_final.prot" read, 1044 chemical shifts. - peakcheck: read peaks n15no_61b *** WARNING: Assignment of peak 156 not found in chemical shift list. *** WARNING: Assignment of peak 495 not found in chemical shift list. Peak list "n15no_61b.peaks" read, 1141 peaks, 808 assignments. - peakcheck: atom shift check Atom Residue Shift Median Deviation Peaks QB ALA 11 1.366 1.338 0.030 3 HB VAL 13 1.964 1.935 0.030 2 QG2 VAL 13 0.844 0.815 0.037 2 HN ASN 15 8.057 8.419 0.362 4 HG3 GLN 16 2.239 2.208 0.031 3 QD1 LEU 17 0.934 0.905 0.036 2 HA GLU- 18 4.814 4.784 0.030 2 HB2 GLU- 18 2.009 1.986 0.031 3 HB3 GLU- 18 1.773 1.745 0.033 2 HA LYS+ 20 4.722 4.703 0.030 3 HB THR 24 4.433 4.413 0.032 2 HA PRO 31 4.995 4.956 0.039 1 QB ALA 33 1.146 1.125 0.032 5 HB2 PRO 35 1.953 1.949 0.031 3 HA LEU 43 3.738 3.700 0.038 2 HA GLU- 45 3.869 3.844 0.034 3 HA ILE 48 3.432 3.406 0.034 2 QG2 ILE 48 0.683 0.712 0.032 2 QD1 ILE 48 0.397 0.368 0.044 3 HA SER 49 4.231 4.206 0.038 2 HB2 GLU- 50 1.754 1.709 0.046 2 HB3 TRP 51 3.055 3.023 0.032 1 HB3 LYS+ 55 1.946 1.758 0.189 2 HB2 PRO 59 1.619 1.753 0.134 1 HB3 PRO 59 1.430 1.914 0.484 1 HA LYS+ 63 4.101 4.066 0.044 2 QG2 VAL 65 0.732 0.702 0.031 2 HA ILE 68 4.997 4.957 0.041 4 HA SER 69 4.984 4.957 0.084 3 QG2 VAL 73 0.947 0.920 0.036 2 HA GLU- 75 4.262 4.420 0.158 2 HB3 SER 77 3.862 3.920 0.058 1 HG2 LYS+ 78 1.651 1.617 0.036 2 HG3 LYS+ 81 1.357 1.329 0.051 2 HN ASP- 82 7.527 7.531 0.032 17 HA PRO 86 4.409 4.464 0.055 1 HB3 ASN 89 2.812 2.788 0.035 4 QD2 LEU 90 0.869 0.833 0.036 2 HA ALA 91 4.383 4.227 0.166 2 QB ALA 91 1.424 1.352 0.078 2 QB ALA 93 1.404 1.373 0.032 2 HB THR 95 4.002 3.978 0.032 2 HA MET 97 4.970 4.953 0.032 2 43 shifts with spread larger than tolerance. - peakcheck: peak deviations Peak Dim Deviation Atom Residue 31 1 -0.036 QG2 VAL 73 37 1 -0.041 HA ILE 68 71 1 -0.032 HA MET 97 89 1 -0.031 HB2 PRO 35 154 1 -0.078 QB ALA 91 161 1 -0.030 HA GLU- 18 171 1 -0.032 HB3 TRP 51 176 1 -0.034 HA ILE 48 195 1 -0.030 QB ALA 11 200 1 -0.033 HB3 GLU- 18 213 1 -0.036 QD1 LEU 17 301 1 -0.032 HG2 LYS+ 78 413 1 -0.189 HB3 LYS+ 55 517 1 -0.032 QB ALA 93 526 1 -0.039 HA PRO 31 527 1 -0.031 HB2 GLU- 18 562 1 -0.030 HB VAL 13 594 1 -0.038 HA LEU 43 634 1 0.362 HN ASN 15 634 2 0.362 HN ASN 15 636 2 0.362 HN ASN 15 665 1 -0.033 HA ILE 68 727 1 -0.044 HB2 GLU- 50 791 1 -0.031 QG2 VAL 65 800 1 -0.032 HB THR 24 870 1 0.055 HA PRO 86 884 1 -0.032 HN ASP- 82 952 1 0.032 QG2 ILE 48 1000 1 0.058 HB3 SER 77 1017 1 -0.166 HA ALA 91 1021 1 -0.066 QB ALA 91 1044 1 -0.044 QD1 ILE 48 1054 1 -0.036 HG2 LYS+ 78 1078 1 -0.084 HA SER 69 1116 1 0.484 HB3 PRO 59 1117 1 0.134 HB2 PRO 59 1150 1 -0.034 HA GLU- 45 1154 1 -0.044 HA LYS+ 63 1157 1 -0.040 HA ILE 68 1162 1 -0.032 HB THR 95 1163 1 -0.030 HA LYS+ 20 1171 1 -0.038 HA LEU 43 1208 1 -0.030 HA GLU- 18 1218 1 -0.031 HG3 GLN 16 1220 1 -0.031 HG3 GLN 16 1222 1 -0.032 QB ALA 33 1233 1 -0.036 QD2 LEU 90 1234 1 -0.036 QD2 LEU 90 1251 1 -0.040 HA ILE 68 1272 1 -0.038 HA SER 49 1280 1 -0.051 HG3 LYS+ 81 1296 1 -0.146 HA ALA 91 1307 1 -0.035 HB3 ASN 89 1316 1 -0.188 HB3 LYS+ 55 1319 1 -0.046 HB2 GLU- 50 1348 2 0.362 HN ASN 15 1388 1 -0.037 QG2 VAL 13 1396 1 0.158 HA GLU- 75 1397 1 0.158 HA GLU- 75 59 deviations larger than tolerance. ------------------------------------------------------------ Peak list : c13no_ar_60a Proton list: at3g01050_final - peakcheck: read prot at3g01050_final unknown=warn Chemical shift list "at3g01050_final.prot" read, 1044 chemical shifts. - peakcheck: read peaks c13no_ar_60a Peak list "c13no_ar_60a.peaks" read, 232 peaks, 112 assignments. - peakcheck: atom shift check Atom Residue Shift Median Deviation Peaks HB3 PHE 21 2.724 2.755 0.031 1 QG1 VAL 47 0.901 0.879 0.035 2 HB3 LYS+ 55 1.946 1.774 0.172 1 HB3 LYS+ 78 2.147 2.178 0.031 1 4 shifts with spread larger than tolerance. - peakcheck: peak deviations Peak Dim Deviation Atom Residue 300 1 0.031 HB3 PHE 21 342 1 -0.172 HB3 LYS+ 55 474 1 0.031 HB3 LYS+ 78 590 1 -0.035 QG1 VAL 47 4 deviations larger than tolerance. - at3g01050: read prot ./at3g01050_final.prot Chemical shift list "./at3g01050_final.prot" read, 1044 chemical shifts. - at3g01050: read peaks ./c13no_60a.peaks assigned integrated *** WARNING: Assignment of peak 2798 not found in chemical shift list. *** WARNING: Assignment of peak 3389 not found in chemical shift list. Peak list "./c13no_60a.peaks" read, 1702 peaks, 1702 assignments. - at3g01050: peaks set volume=abs(volume) Volume of 1702 peaks set. - at3g01050: atom shift check Atom Residue Shift Median Deviation Peaks HN GLN 16 8.173 8.194 0.051 5 HN LEU 17 8.955 8.986 0.031 3 HN GLU- 18 8.482 8.509 0.042 8 HG13 ILE 19 1.685 1.673 0.039 6 HN PHE 21 8.939 8.963 0.042 5 HB3 PHE 21 2.724 2.737 0.038 11 HN LEU 23 9.288 9.312 0.034 10 QD1 LEU 23 0.586 0.586 0.032 32 HN ASP- 25 7.608 7.633 0.031 2 HA PRO 31 4.995 4.984 0.033 7 HD3 PRO 31 3.462 3.470 0.034 10 HN ALA 33 8.193 8.209 0.034 4 HA THR 39 4.712 4.789 0.080 2 HB THR 39 4.815 4.759 0.056 2 HN LYS+ 44 7.887 7.919 0.046 5 HA LYS+ 44 3.529 3.523 0.045 18 QG2 ILE 48 0.683 0.716 0.043 16 HG13 ILE 48 1.459 1.465 0.030 8 CB SER 49 63.546 63.538 0.996 3 HN LYS+ 55 7.811 7.837 0.038 5 HB3 LYS+ 55 1.946 1.776 0.170 7 CG LYS+ 55 25.848 25.250 0.598 3 HG3 LYS+ 55 1.430 1.398 0.032 5 HN GLU- 56 8.735 8.776 0.045 4 HA PRO 59 4.245 4.261 0.031 7 HN LYS+ 63 7.829 7.847 0.031 5 HB3 GLU- 64 2.023 2.025 0.337 6 HG3 GLU- 64 2.027 2.055 0.251 7 HA VAL 65 4.181 4.203 0.030 4 HB VAL 65 2.098 2.012 0.088 6 HB3 LYS+ 66 1.662 1.657 0.030 8 HN SER 69 8.785 8.814 0.036 5 HA GLU- 75 4.262 4.222 0.048 4 HG3 LYS+ 78 1.376 1.372 0.263 12 HG3 LYS+ 81 1.357 1.342 0.041 5 HA PRO 86 4.409 4.475 0.066 3 HD3 PRO 86 3.819 3.828 0.043 7 HN ASN 89 8.276 8.301 0.078 3 HD21 ASN 89 7.638 7.262 0.750 2 HG LEU 90 1.438 1.627 0.189 4 QD2 LEU 90 0.869 0.827 0.055 4 HA ALA 91 4.383 4.238 0.145 1 QB ALA 91 1.424 1.366 0.058 5 HN ALA 93 7.802 7.826 0.035 3 HG3 MET 97 2.215 2.198 0.036 10 QG2 VAL 99 0.958 0.953 0.032 17 HB ILE 101 2.070 2.064 0.031 12 QG2 ILE 101 0.701 0.717 0.037 15 HE22 GLN 102 7.310 7.339 0.038 2 HA ALA 103 4.535 4.545 0.033 3 HA LYS+ 108 4.238 4.270 0.033 5 HB3 LYS+ 108 1.795 1.791 0.197 5 52 shifts with spread larger than tolerance. - at3g01050: caliba bb=2.0E+06 dmax=5.5 Calibration class: backbone 432 of 1702 peaks, 432 of 1702 assignments selected. Calibration function: 2.00E+06 * 1/d**6 382 upper limits added, 2 at lower, 0 at upper limit, average 3.27 A. Calibration class: side-chain 614 of 1702 peaks, 614 of 1702 assignments selected. 614 of 1702 peaks, 614 of 1702 assignments selected. Calibration function: 3.47E+05 * 1/d**4 429 upper limits added, 33 at lower, 16 at upper limit, average 3.88 A. Calibration class: methyl 656 of 1702 peaks, 656 of 1702 assignments selected. Calibration function: 1.16E+05 * 1/d**4 598 upper limits added, 28 at lower, 5 at upper limit, average 4.75 A. - at3g01050: write upl c13no_cal.upl Distance constraint file "c13no_cal.upl" written, 1409 upper limits, 1409 assignments. - at3g01050: distance delete 1409 distance constraints deleted. - at3g01050: read peaks ./n15no_61b.peaks assigned integrated *** WARNING: Assignment of peak 156 not found in chemical shift list. *** WARNING: Assignment of peak 495 not found in chemical shift list. Peak list "./n15no_61b.peaks" read, 808 peaks, 808 assignments. - at3g01050: peaks set volume=abs(volume) Volume of 808 peaks set. - at3g01050: atom shift check Atom Residue Shift Median Deviation Peaks QB ALA 11 1.366 1.338 0.030 3 HB VAL 13 1.964 1.935 0.030 2 QG2 VAL 13 0.844 0.815 0.037 2 HN ASN 15 8.057 8.419 0.362 4 HG3 GLN 16 2.239 2.208 0.031 3 QD1 LEU 17 0.934 0.905 0.036 2 HA GLU- 18 4.814 4.784 0.030 2 HB2 GLU- 18 2.009 1.986 0.031 3 HB3 GLU- 18 1.773 1.745 0.033 2 HA LYS+ 20 4.722 4.703 0.030 3 HB THR 24 4.433 4.413 0.032 2 HA PRO 31 4.995 4.956 0.039 1 QB ALA 33 1.146 1.125 0.032 5 HB2 PRO 35 1.953 1.949 0.031 3 HA LEU 43 3.738 3.700 0.038 2 HA GLU- 45 3.869 3.844 0.034 3 HA ILE 48 3.432 3.406 0.034 2 QG2 ILE 48 0.683 0.712 0.032 2 QD1 ILE 48 0.397 0.368 0.044 3 HA SER 49 4.231 4.206 0.038 2 HB2 GLU- 50 1.754 1.709 0.046 2 HB3 TRP 51 3.055 3.023 0.032 1 HB3 LYS+ 55 1.946 1.758 0.189 2 HB2 PRO 59 1.619 1.753 0.134 1 HB3 PRO 59 1.430 1.914 0.484 1 HA LYS+ 63 4.101 4.066 0.044 2 QG2 VAL 65 0.732 0.702 0.031 2 HA ILE 68 4.997 4.957 0.041 4 HA SER 69 4.984 4.957 0.084 3 QG2 VAL 73 0.947 0.920 0.036 2 HA GLU- 75 4.262 4.420 0.158 2 HB3 SER 77 3.862 3.920 0.058 1 HG2 LYS+ 78 1.651 1.617 0.036 2 HG3 LYS+ 81 1.357 1.329 0.051 2 HN ASP- 82 7.527 7.531 0.032 15 HA PRO 86 4.409 4.464 0.055 1 HB3 ASN 89 2.812 2.788 0.035 4 QD2 LEU 90 0.869 0.833 0.036 2 HA ALA 91 4.383 4.227 0.166 2 QB ALA 91 1.424 1.352 0.078 2 QB ALA 93 1.404 1.373 0.032 2 HB THR 95 4.002 3.978 0.032 2 HA MET 97 4.970 4.953 0.032 2 43 shifts with spread larger than tolerance. - at3g01050: caliba bb=1.0E+07 dmax=5.5 Calibration class: backbone 567 of 808 peaks, 567 of 808 assignments selected. Calibration function: 1.00E+07 * 1/d**6 472 upper limits added, 0 at lower, 0 at upper limit, average 3.97 A. Calibration class: side-chain 125 of 808 peaks, 125 of 808 assignments selected. 125 of 808 peaks, 125 of 808 assignments selected. Calibration function: 1.74E+06 * 1/d**4 112 upper limits added, 1 at lower, 61 at upper limit, average 5.20 A. Calibration class: methyl 116 of 808 peaks, 116 of 808 assignments selected. Calibration function: 5.79E+05 * 1/d**4 116 upper limits added, 0 at lower, 56 at upper limit, average 6.06 A. - at3g01050: write upl n15no_cal.upl Distance constraint file "n15no_cal.upl" written, 700 upper limits, 700 assignments. - at3g01050: distance delete 700 distance constraints deleted. - at3g01050: atom shift check Atom Residue Shift Median Deviation Peaks QB ALA 11 1.366 1.338 0.030 3 HB VAL 13 1.964 1.935 0.030 2 QG2 VAL 13 0.844 0.815 0.037 2 HN ASN 15 8.057 8.419 0.362 4 HG3 GLN 16 2.239 2.208 0.031 3 QD1 LEU 17 0.934 0.905 0.036 2 HA GLU- 18 4.814 4.784 0.030 2 HB2 GLU- 18 2.009 1.986 0.031 3 HB3 GLU- 18 1.773 1.745 0.033 2 HA LYS+ 20 4.722 4.703 0.030 3 HB THR 24 4.433 4.413 0.032 2 HA PRO 31 4.995 4.956 0.039 1 QB ALA 33 1.146 1.125 0.032 5 HB2 PRO 35 1.953 1.949 0.031 3 HA LEU 43 3.738 3.700 0.038 2 HA GLU- 45 3.869 3.844 0.034 3 HA ILE 48 3.432 3.406 0.034 2 QG2 ILE 48 0.683 0.712 0.032 2 QD1 ILE 48 0.397 0.368 0.044 3 HA SER 49 4.231 4.206 0.038 2 HB2 GLU- 50 1.754 1.709 0.046 2 HB3 TRP 51 3.055 3.023 0.032 1 HB3 LYS+ 55 1.946 1.758 0.189 2 HB2 PRO 59 1.619 1.753 0.134 1 HB3 PRO 59 1.430 1.914 0.484 1 HA LYS+ 63 4.101 4.066 0.044 2 QG2 VAL 65 0.732 0.702 0.031 2 HA ILE 68 4.997 4.957 0.041 4 HA SER 69 4.984 4.957 0.084 3 QG2 VAL 73 0.947 0.920 0.036 2 HA GLU- 75 4.262 4.420 0.158 2 HB3 SER 77 3.862 3.920 0.058 1 HG2 LYS+ 78 1.651 1.617 0.036 2 HG3 LYS+ 81 1.357 1.329 0.051 2 HN ASP- 82 7.527 7.531 0.032 15 HA PRO 86 4.409 4.464 0.055 1 HB3 ASN 89 2.812 2.788 0.035 4 QD2 LEU 90 0.869 0.833 0.036 2 HA ALA 91 4.383 4.227 0.166 2 QB ALA 91 1.424 1.352 0.078 2 QB ALA 93 1.404 1.373 0.032 2 HB THR 95 4.002 3.978 0.032 2 HA MET 97 4.970 4.953 0.032 2 43 shifts with spread larger than tolerance. - at3g01050: read peaks ./c13no_ar_60a.peaks assigned integrated Peak list "./c13no_ar_60a.peaks" read, 112 peaks, 112 assignments. - at3g01050: peaks set volume=abs(volume) Volume of 112 peaks set. - at3g01050: caliba bb=2.0E+06 dmax=6.0 Calibration class: backbone 1 of 112 peaks, 1 of 112 assignments selected. Calibration function: 2.00E+06 * 1/d**6 0 upper limits added. Calibration class: side-chain 72 of 112 peaks, 72 of 112 assignments selected. 72 of 112 peaks, 72 of 112 assignments selected. Calibration function: 3.47E+05 * 1/d**4 59 upper limits added, 0 at lower, 0 at upper limit, average 5.78 A. Calibration class: methyl 39 of 112 peaks, 39 of 112 assignments selected. Calibration function: 1.16E+05 * 1/d**4 39 upper limits added, 0 at lower, 0 at upper limit, average 6.99 A. - at3g01050: write upl c13no_ar_cal.upl Distance constraint file "c13no_ar_cal.upl" written, 98 upper limits, 98 assignments. - at3g01050: distance delete 98 distance constraints deleted. - at3g01050: read upl c13no_cal.upl Distance constraint file "c13no_cal.upl" read, 1409 upper limits, 1409 assignments. - at3g01050: read upl n15no_cal.upl append Distance constraint file "n15no_cal.upl" read, 700 upper limits, 700 assignments. - at3g01050: read upl c13no_ar_cal.upl append Distance constraint file "c13no_ar_cal.upl" read, 98 upper limits, 98 assignments. - at3g01050: distance modify Too restrictive distance constraints: limit dmin dmax Upper HA1 GLY 30 - HA PRO 31 3.36 4.34 4.77 Number of modified constraints: 1123 - at3g01050: distance check Distance constraint Score Upper HA ILE 68 - HA VAL 73 9.25 Upper HA ARG+ 22 - HA ASP- 28 3.25 Upper HB ILE 19 - QE PHE 34 15.75 Upper HB2 PHE 21 - HB ILE 29 10.75 Upper HA LEU 23 - HB VAL 99 9.50 Upper HB VAL 40 - HA ASN 76 3.00 Upper HG12 ILE 19 - HB THR 95 13.25 Upper HD3 LYS+ 20 - HB2 ASP- 28 11.25 Upper HG3 LYS+ 20 - HB2 ASP- 28 11.25 Upper HD3 LYS+ 20 - HB3 ASP- 28 11.25 Upper HG3 LYS+ 20 - HB3 ASP- 28 11.25 Upper QD PHE 21 - HB ILE 29 10.75 Upper HB3 SER 69 - HG3 MET 97 12.75 Upper HB3 SER 69 - HB3 MET 97 12.75 Upper HB2 SER 69 - HG3 MET 97 12.75 Upper HB2 SER 69 - HB3 MET 97 12.75 Upper HZ PHE 21 - HA VAL 47 3.00 Upper HB ILE 68 - HB2 HIS+ 98 16.75 Upper HG13 ILE 68 - HB2 HIS+ 98 16.75 Upper HB ILE 68 - HB3 HIS+ 98 16.75 Upper HG13 ILE 68 - HB3 HIS+ 98 16.75 Upper HB2 LYS+ 78 - QE TYR 83 6.75 Upper HA LYS+ 20 - HB3 PRO 31 10.75 Upper HB3 GLU- 18 - HB3 PRO 31 6.75 Upper HB3 GLU- 18 - HB2 PRO 31 6.75 Upper HN PHE 21 - HB ILE 29 10.75 Upper HZ PHE 21 - HB2 LEU 43 10.00 Upper HZ PHE 21 - HB3 LEU 43 10.00 Upper HB ILE 68 - HN HIS+ 98 16.75 Upper HG3 LYS+ 78 - HB3 ASP- 82 9.00 Upper HG3 LYS+ 78 - HB2 ASP- 82 9.00 Upper HB3 LYS+ 20 - HD3 PRO 31 10.75 Upper HB3 LYS+ 20 - HD2 PRO 31 10.75 Upper HB3 PHE 21 - HB ILE 29 10.75 Upper QD PHE 34 - HA LEU 43 9.00 Upper HG LEU 43 - HA LEU 67 7.00 Upper HE1 TRP 51 - HA1 GLY 58 5.00 Upper HB2 ARG+ 22 - HA HIS+ 98 8.75 Upper HB3 ARG+ 22 - HA HIS+ 98 8.75 Upper HB3 GLU- 18 - HN LYS+ 32 7.50 Upper HB2 GLU- 18 - HN LYS+ 32 7.50 Upper HE1 TRP 51 - HB3 LYS+ 55 6.75 Upper HB2 LYS+ 66 - HB ILE 100 5.50 Upper HB3 LYS+ 66 - HB ILE 100 5.50 Upper HG12 ILE 19 - QD PHE 34 15.75 Upper HE1 TRP 51 - HB2 LYS+ 55 6.75 Upper HB3 LYS+ 78 - QE TYR 83 6.75 Upper HD1 TRP 51 - HB2 LYS+ 55 6.75 Upper HG13 ILE 19 - HB THR 95 13.25 Upper HA LYS+ 20 - HB2 PRO 31 10.75 Upper HN SER 69 - QD1 LEU 74 9.25 Upper QD1 LEU 23 - HH2 TRP 51 11.00 Upper QG2 THR 39 - HB THR 79 6.50 Upper QG2 THR 39 - QG2 THR 79 6.50 Upper QD1 LEU 23 - QG2 VAL 99 9.50 Upper QG1 VAL 47 - HE3 TRP 51 6.00 Upper QG1 VAL 40 - HA ASN 76 3.00 Upper QD1 LEU 67 - QD1 LEU 74 10.75 Upper QE PHE 34 - QD1 LEU 43 9.00 Upper QE PHE 21 - QG2 THR 46 2.50 Upper QD1 ILE 68 - HA VAL 73 9.25 Upper QG2 ILE 68 - HN LYS+ 72 5.50 Upper QD PHE 21 - QG2 ILE 29 10.75 Upper QG2 ILE 29 - HB2 GLU- 50 6.00 Upper QG2 ILE 19 - QE PHE 34 15.75 Upper QG2 ILE 48 - HB THR 61 5.00 Upper QD1 ILE 29 - HA TRP 51 7.00 Upper QD1 ILE 29 - HA VAL 47 0.00 Upper QD1 ILE 48 - HN THR 61 5.00 Upper QD1 ILE 48 - HA THR 61 5.00 Upper QD1 ILE 48 - QG2 THR 61 5.00 Upper HA VAL 65 - QD1 ILE 101 2.50 Upper HB2 PHE 21 - QG2 VAL 99 8.50 Upper HB3 PHE 21 - QG2 VAL 99 8.50 Upper HG2 GLU- 45 - QG2 VAL 62 6.50 Upper HG3 GLU- 45 - QG2 VAL 62 6.50 Upper HB3 GLU- 18 - QG1 VAL 94 13.25 Upper QD2 LEU 67 - QD2 LEU 74 10.75 Upper QD2 LEU 67 - QD1 LEU 74 10.75 Upper QD PHE 21 - QD1 LEU 67 5.00 Upper HN SER 69 - QD2 LEU 74 9.25 Upper QD1 LEU 67 - QD2 LEU 74 10.75 Upper QD1 ILE 48 - HA VAL 62 5.00 Upper QG2 VAL 40 - QE TYR 83 3.00 Upper QD1 LEU 23 - QG1 VAL 99 9.50 Upper QD1 ILE 19 - HB THR 95 13.25 Upper QD2 LEU 43 - HB3 LEU 67 7.00 Upper QG2 VAL 47 - HE3 TRP 51 6.00 Upper QD2 LEU 23 - HZ2 TRP 51 11.00 Upper QD2 LEU 23 - HZ3 TRP 51 11.00 Upper HB3 SER 69 - QD2 LEU 74 9.25 Upper HB2 SER 69 - QD2 LEU 74 9.25 Upper HB2 SER 69 - QD1 LEU 74 9.25 Upper QD2 LEU 17 - HD3 ARG+ 84 5.00 Upper QD1 LEU 17 - HD3 ARG+ 84 5.00 Upper QE PHE 21 - QD2 LEU 67 5.00 Upper QD1 ILE 68 - HB2 HIS+ 98 16.75 Upper QD1 ILE 68 - HB3 HIS+ 98 16.75 Upper HB2 PRO 59 - QD1 ILE 101 10.00 Upper HB3 PRO 59 - QD1 ILE 101 10.00 Upper QG2 ILE 19 - HG3 MET 97 3.50 Upper HG2 GLU- 18 - QB ALA 33 8.75 Upper HG2 GLU- 18 - QG1 VAL 94 13.25 Upper HG2 GLU- 18 - QG2 VAL 94 13.25 Upper HB3 PRO 31 - QG2 VAL 94 6.00 Upper HB2 PRO 31 - QG2 VAL 94 6.00 Upper HH2 TRP 51 - QD1 ILE 101 3.00 Upper QD1 ILE 19 - HB3 PHE 34 15.75 Upper QD1 ILE 29 - HH2 TRP 51 7.00 Upper QD PHE 21 - QD1 ILE 29 10.75 Upper QD1 ILE 29 - HZ3 TRP 51 7.00 Upper QG2 ILE 19 - HB THR 95 13.25 Upper HA ILE 19 - QG2 THR 95 13.25 Upper QG2 THR 38 - HN LEU 43 2.75 Upper QG2 THR 38 - HN ALA 42 3.75 Upper QG2 THR 46 - HN GLU- 50 5.75 Upper QG2 THR 46 - HG2 GLU- 50 5.75 Upper HB2 GLU- 18 - QG1 VAL 94 13.25 Upper HB2 GLU- 18 - QG2 VAL 94 13.25 Upper QD PHE 21 - QG2 THR 46 2.50 Upper HB3 PHE 34 - QG2 THR 38 6.25 Upper QG2 VAL 40 - HA ASN 76 3.00 Upper QE PHE 34 - QD2 LEU 43 9.00 Upper QE PHE 21 - QD2 LEU 43 10.00 Upper HZ PHE 21 - QD2 LEU 43 10.00 Upper QD PHE 21 - QD2 LEU 67 5.00 Upper QG2 ILE 19 - QG2 THR 95 13.25 Upper QG2 ILE 19 - HG2 MET 97 3.50 Upper QG2 VAL 40 - QD1 LEU 74 4.00 Upper HB3 SER 69 - QD1 LEU 74 9.25 Upper HG3 GLU- 18 - QB ALA 33 8.75 Upper HB2 PHE 34 - QD1 LEU 43 9.00 Upper QG2 THR 38 - QB ALA 42 3.75 Upper HB3 PHE 34 - QD1 LEU 43 9.00 Upper HB2 ARG+ 22 - QG2 THR 96 3.50 Upper HB3 ARG+ 22 - QG2 THR 96 3.50 Upper QD1 ILE 29 - HD3 PRO 52 4.00 Upper QD1 ILE 29 - HD2 PRO 52 4.00 Upper HN GLN 16 - QB ALA 33 3.25 Upper QD1 ILE 19 - QE PHE 34 15.75 Upper QG2 ILE 19 - HN PHE 34 15.75 Upper HD3 PRO 59 - QG2 ILE 101 10.00 Upper HD3 PRO 59 - QD1 ILE 101 10.00 Upper HD2 PRO 59 - QG2 ILE 101 10.00 Upper HD2 PRO 59 - QD1 ILE 101 10.00 Upper HB2 PRO 59 - QG2 ILE 101 10.00 Upper HB3 PRO 59 - QG2 ILE 101 10.00 Upper QG2 THR 39 - HA THR 79 6.50 Upper HB THR 39 - QG2 THR 79 6.50 Upper QD1 ILE 48 - HB VAL 62 5.00 Upper HN VAL 40 - QG2 THR 79 5.25 Upper QE PHE 34 - QG2 THR 46 1.00 Upper QG1 VAL 40 - QD1 LEU 74 4.00 Upper HB2 PHE 34 - QG2 THR 38 6.25 Upper QD1 ILE 19 - HB2 PHE 34 15.75 Upper QG1 VAL 40 - QE TYR 83 3.00 Upper QD2 LEU 43 - HB2 LEU 67 7.00 Upper QG1 VAL 40 - QD2 LEU 74 4.00 Upper HB3 PRO 31 - QG1 VAL 94 6.00 Upper HB2 PRO 31 - QG1 VAL 94 6.00 Upper QD1 ILE 29 - HB3 GLU- 50 6.00 Upper QG2 ILE 29 - HB3 GLU- 50 6.00 Upper QD1 ILE 29 - HB2 GLU- 50 6.00 Upper QG2 THR 46 - HG3 GLU- 50 5.75 Upper HN LYS+ 66 - HN ILE 100 5.50 Upper HA ILE 68 - HN LEU 74 11.75 Upper HA VAL 65 - HN GLN 102 1.00 Upper HA PHE 21 - HN MET 97 4.50 Upper HN LYS+ 20 - HN MET 97 4.50 Upper HA ILE 19 - HN THR 95 13.25 Upper HN LYS+ 20 - HA THR 96 8.00 Upper HN ARG+ 22 - HN VAL 99 11.50 Upper HN ILE 68 - HN HIS+ 98 16.75 Upper HN PHE 21 - HN ILE 29 10.75 Upper HA LYS+ 20 - HN LYS+ 32 6.50 Upper HN ILE 19 - HN LYS+ 32 8.00 Upper HN THR 38 - HN VAL 80 4.50 Upper HN VAL 40 - HA THR 79 5.25 Upper HA LEU 67 - HN ILE 100 4.00 Upper HN LEU 23 - HN SER 27 1.00 Upper HN LEU 23 - HA ASP- 28 1.50 Upper HN LEU 67 - HN LEU 74 10.75 Upper HN SER 69 - HA VAL 73 7.25 Upper HN LYS+ 66 - HA ILE 101 4.25 Upper HA ILE 68 - HN LYS+ 72 5.50 Upper HN LYS+ 20 - HN THR 95 8.00 Upper HN ARG+ 22 - HA HIS+ 98 8.75 Upper HN LEU 17 - HN PHE 34 2.25 Upper HN LEU 17 - HA PRO 35 0.50 Upper HN ILE 19 - HA ALA 33 11.50 Upper HN THR 38 - HB VAL 80 4.50 Upper HE1 TRP 51 - HN GLY 58 5.00 Upper HE1 TRP 51 - HA2 GLY 58 5.00 Upper HE1 TRP 51 - HB3 PRO 59 5.00 Upper HE1 TRP 51 - HB2 PRO 59 5.00 Upper HN LYS+ 20 - HB THR 95 8.00 Upper HN ILE 19 - QD PHE 34 15.75 Upper HN ARG+ 22 - HB VAL 99 11.50 Upper HN LYS+ 66 - QD1 ILE 101 4.25 Upper HN ARG+ 22 - QG2 THR 96 3.50 Upper HN ILE 19 - QB ALA 33 11.50 Upper QG2 ILE 68 - HN HIS+ 98 16.75 Upper HE21 GLN 16 - QB ALA 33 3.25 Upper HE22 GLN 16 - QB ALA 33 3.25 Upper QG2 VAL 62 - HD21 ASN 76 4.00 Upper QG2 VAL 62 - HD22 ASN 76 4.00 Upper QD1 ILE 19 - HN PHE 34 15.75 Upper QD1 ILE 48 - HN VAL 62 5.00 Upper HB ILE 19 - QD PHE 34 15.75 Upper QE PHE 21 - QE PHE 34 0.00 Upper HB ILE 19 - HZ PHE 34 15.75 Upper HD1 TRP 51 - HB3 LYS+ 55 6.75 Upper HN GLU- 75 - QE TYR 83 3.50 Upper HA LEU 74 - QE TYR 83 6.50 Upper HG LEU 23 - HH2 TRP 51 11.00 Upper QE PHE 21 - HG LEU 43 10.00 Upper HN LYS+ 78 - QE TYR 83 6.75 Upper HG13 ILE 19 - QD PHE 34 15.75 Upper QD PHE 34 - QG2 THR 38 6.25 Upper QD1 ILE 19 - QD PHE 34 15.75 Upper QE PHE 34 - QG2 THR 38 6.25 Upper QE PHE 21 - QD1 LEU 67 5.00 Upper HZ2 TRP 51 - QD1 ILE 101 3.00 Upper QD2 LEU 74 - QE TYR 83 6.50 Upper QD1 LEU 74 - QE TYR 83 6.50 Upper QD2 LEU 74 - QD TYR 83 6.50 Upper QD1 LEU 74 - QD TYR 83 6.50 Upper QG2 ILE 19 - QD PHE 34 15.75 Upper QE PHE 21 - QD1 LEU 43 10.00 Upper HZ PHE 21 - QD1 LEU 43 10.00 Upper QD1 LEU 23 - HZ3 TRP 51 11.00 Upper QD2 LEU 23 - HH2 TRP 51 11.00 Upper HZ3 TRP 51 - QD1 ILE 101 3.00 Upper HZ PHE 34 - QG2 THR 46 1.00 Upper QD1 ILE 29 - HE3 TRP 51 7.00 Upper QD1 LEU 23 - HZ2 TRP 51 11.00 Upper QE2 GLN 16 - QB ALA 33 3.25 Upper QB LEU 17 - QD ARG+ 84 5.00 Upper QQD LEU 17 - QD ARG+ 84 5.00 Upper QD1 LEU 17 - HD2 ARG+ 84 5.00 Upper QD2 LEU 17 - HD2 ARG+ 84 5.00 Upper HA GLU- 18 - QQG VAL 94 13.25 Upper QB GLU- 18 - QB PRO 31 6.75 Upper HB2 GLU- 18 - HB2 PRO 31 6.75 Upper HB2 GLU- 18 - HB3 PRO 31 6.75 Upper QB GLU- 18 - HA VAL 94 13.25 Upper QB GLU- 18 - QQG VAL 94 13.25 Upper HB3 GLU- 18 - QG2 VAL 94 13.25 Upper QG GLU- 18 - QB PRO 31 6.75 Upper QG GLU- 18 - HA LYS+ 32 7.50 Upper QG GLU- 18 - QB ALA 33 8.75 Upper QG GLU- 18 - QQG VAL 94 13.25 Upper HG3 GLU- 18 - QG1 VAL 94 13.25 Upper HG3 GLU- 18 - QG2 VAL 94 13.25 Upper QG2 ILE 19 - QB MET 97 3.50 Upper QG1 ILE 19 - QD PHE 34 15.75 Upper QG1 ILE 19 - HB THR 95 13.25 Upper QG1 ILE 19 - QG2 THR 95 13.25 Upper HN LYS+ 20 - QQG VAL 94 3.25 Upper HA LYS+ 20 - QB PRO 31 10.75 Upper QB LYS+ 20 - HA PRO 31 10.75 Upper QB LYS+ 20 - QB PRO 31 10.75 Upper QB LYS+ 20 - QG PRO 31 10.75 Upper QB LYS+ 20 - QD PRO 31 10.75 Upper HB2 LYS+ 20 - HD2 PRO 31 10.75 Upper HB2 LYS+ 20 - HD3 PRO 31 10.75 Upper QB LYS+ 20 - QG2 THR 96 8.00 Upper QG LYS+ 20 - QB ASP- 28 11.25 Upper HG2 LYS+ 20 - HB2 ASP- 28 11.25 Upper HG2 LYS+ 20 - HB3 ASP- 28 11.25 Upper QG LYS+ 20 - HA THR 96 8.00 Upper QD LYS+ 20 - QB ASP- 28 11.25 Upper HD2 LYS+ 20 - HB2 ASP- 28 11.25 Upper HD2 LYS+ 20 - HB3 ASP- 28 11.25 Upper QE LYS+ 20 - QG2 THR 96 8.00 Upper HA PHE 21 - QQG VAL 99 8.50 Upper QB PHE 21 - HN ILE 29 10.75 Upper QB PHE 21 - HB ILE 29 10.75 Upper QB PHE 21 - QQG VAL 99 8.50 Upper HB2 PHE 21 - QG1 VAL 99 8.50 Upper HB3 PHE 21 - QG1 VAL 99 8.50 Upper QD PHE 21 - QQG VAL 47 3.00 Upper QD PHE 21 - QQD LEU 67 5.00 Upper QD PHE 21 - QB MET 97 4.50 Upper QD PHE 21 - QQG VAL 99 8.50 Upper QE PHE 21 - QB LEU 43 10.00 Upper QE PHE 21 - QQD LEU 43 10.00 Upper QE PHE 21 - QQG VAL 47 3.00 Upper QE PHE 21 - QQD LEU 67 5.00 Upper HZ PHE 21 - QB LEU 43 10.00 Upper HZ PHE 21 - QQD LEU 43 10.00 Upper HN ARG+ 22 - QQG VAL 99 11.50 Upper QB ARG+ 22 - QG2 THR 96 3.50 Upper QB ARG+ 22 - HA HIS+ 98 8.75 Upper QQD LEU 23 - QD1 ILE 29 0.75 Upper QQD LEU 23 - HE3 TRP 51 11.00 Upper QQD LEU 23 - HZ3 TRP 51 11.00 Upper QQD LEU 23 - HZ2 TRP 51 11.00 Upper QQD LEU 23 - HH2 TRP 51 11.00 Upper QQD LEU 23 - QG PRO 52 6.50 Upper QQD LEU 23 - QD PRO 52 6.50 Upper QQD LEU 23 - HN VAL 99 9.50 Upper QQD LEU 23 - HB VAL 99 9.50 Upper QQD LEU 23 - QQG VAL 99 9.50 Upper QD2 LEU 23 - QG1 VAL 99 9.50 Upper QD2 LEU 23 - QG2 VAL 99 9.50 Upper QD1 ILE 29 - QB GLU- 50 6.00 Upper QD1 ILE 29 - QD PRO 52 4.00 Upper HA PRO 31 - QQG VAL 94 6.00 Upper QB PRO 31 - QQG VAL 94 6.00 Upper QG PRO 31 - QQG VAL 94 6.00 Upper QB PHE 34 - QG2 THR 38 6.25 Upper QB PHE 34 - QQD LEU 43 9.00 Upper HB2 PHE 34 - QD2 LEU 43 9.00 Upper HB3 PHE 34 - QD2 LEU 43 9.00 Upper QD PHE 34 - QQD LEU 43 9.00 Upper QE PHE 34 - QQD LEU 43 9.00 Upper HN THR 38 - QQG VAL 80 4.50 Upper HB THR 38 - QQG VAL 80 4.50 Upper QG2 THR 38 - QQD LEU 43 2.75 Upper HA THR 39 - QQG VAL 80 5.25 Upper QQG VAL 40 - QQD LEU 74 4.00 Upper QG2 VAL 40 - QD2 LEU 74 4.00 Upper QQG VAL 40 - HA ASN 76 3.00 Upper QQG VAL 40 - HN LYS+ 78 2.50 Upper QQG VAL 40 - HA THR 79 5.25 Upper QQG VAL 40 - HA VAL 80 3.00 Upper QQG VAL 40 - QD TYR 83 3.00 Upper QQG VAL 40 - QE TYR 83 3.00 Upper HG LEU 43 - QQD LEU 67 7.00 Upper QQD LEU 43 - QB LEU 67 7.00 Upper QD1 LEU 43 - HB2 LEU 67 7.00 Upper QD1 LEU 43 - HB3 LEU 67 7.00 Upper QQD LEU 43 - QQD LEU 67 7.00 Upper QG LYS+ 44 - HB VAL 62 3.50 Upper HN GLU- 45 - QQG VAL 62 6.50 Upper HA GLU- 45 - QQG VAL 62 6.50 Upper QG GLU- 45 - QQG VAL 62 6.50 Upper HG2 GLU- 45 - QG1 VAL 62 6.50 Upper HG3 GLU- 45 - QG1 VAL 62 6.50 Upper QG2 THR 46 - QG GLU- 50 5.75 Upper HA VAL 47 - QB TRP 51 6.00 Upper HB VAL 47 - QQD LEU 67 1.00 Upper QQG VAL 47 - HE3 TRP 51 6.00 Upper QQG VAL 47 - HZ3 TRP 51 6.00 Upper QQG VAL 47 - QQD LEU 67 1.00 Upper QD1 ILE 48 - QQG VAL 62 5.00 Upper HD1 TRP 51 - QB LYS+ 55 6.75 Upper HE1 TRP 51 - QB LYS+ 55 6.75 Upper HE1 TRP 51 - QG LYS+ 55 6.75 Upper HE1 TRP 51 - QA GLY 58 5.00 Upper HE1 TRP 51 - QB PRO 59 5.00 Upper HE1 TRP 51 - QG PRO 59 5.00 Upper HZ3 TRP 51 - QQG VAL 99 1.00 Upper HH2 TRP 51 - QQG VAL 99 1.00 Upper HH2 TRP 51 - QG1 ILE 101 3.00 Upper QB PRO 59 - QG2 ILE 101 10.00 Upper QB PRO 59 - QD1 ILE 101 10.00 Upper QD PRO 59 - QD1 ILE 101 10.00 Upper HN LYS+ 60 - QQG VAL 65 1.00 Upper HN THR 61 - QQG VAL 65 2.50 Upper QQG VAL 62 - QD2 ASN 76 4.00 Upper QG1 VAL 62 - HD21 ASN 76 4.00 Upper QG1 VAL 62 - HD22 ASN 76 4.00 Upper QB LYS+ 66 - HB ILE 100 5.50 Upper QB LEU 67 - QB LEU 74 10.75 Upper QB LEU 67 - QQD LEU 74 10.75 Upper QQD LEU 67 - HA LEU 74 10.75 Upper QQD LEU 67 - QB LEU 74 10.75 Upper QQD LEU 67 - QQD LEU 74 10.75 Upper QQD LEU 67 - HA VAL 99 5.75 Upper QQD LEU 67 - HN ILE 100 4.00 Upper HN ILE 68 - QB HIS+ 98 16.75 Upper HA ILE 68 - QQD LEU 74 11.75 Upper HB ILE 68 - QB HIS+ 98 16.75 Upper QG1 ILE 68 - HA VAL 73 9.25 Upper QG1 ILE 68 - QB HIS+ 98 16.75 Upper HG12 ILE 68 - HB2 HIS+ 98 16.75 Upper HG12 ILE 68 - HB3 HIS+ 98 16.75 Upper QD1 ILE 68 - QB HIS+ 98 16.75 Upper HA SER 69 - QQD LEU 74 9.25 Upper QB SER 69 - QQD LEU 74 9.25 Upper QB SER 69 - QB MET 97 12.75 Upper HB2 SER 69 - HB2 MET 97 12.75 Upper HB3 SER 69 - HB2 MET 97 12.75 Upper QB SER 69 - QG MET 97 12.75 Upper HB2 SER 69 - HG2 MET 97 12.75 Upper HB3 SER 69 - HG2 MET 97 12.75 Upper QQD LEU 74 - QD TYR 83 6.50 Upper QQD LEU 74 - QE TYR 83 6.50 Upper HA LYS+ 78 - QB ASP- 82 9.00 Upper QB LYS+ 78 - QE TYR 83 6.75 Upper QG LYS+ 78 - QB ASP- 82 9.00 Upper HG2 LYS+ 78 - HB2 ASP- 82 9.00 Upper HG2 LYS+ 78 - HB3 ASP- 82 9.00 - at3g01050: write upl at3g01050.upl Distance constraint file "at3g01050.upl" written, 1123 upper limits, 1123 assignments. - at3g01050: read aco at3g01050_0101.aco Angle constraint file "at3g01050_0101.aco" read, 118 constraints for 118 angles. - at3g01050: distance stat Residue intra short med long Total 341 291 149 342 - at3g01050: calc_all 100 command=anneal steps=10000 100 structures selected. 100 random structures created (seed 35621). Structure annealed in 37 s, f = 1.64639. Structure annealed in 37 s, f = 1.61972. Structure annealed in 37 s, f = 1.60902. Structure annealed in 37 s, f = 2.67854. Structure annealed in 39 s, f = 1.09629. Structure annealed in 38 s, f = 1.55584. Structure annealed in 37 s, f = 1.70480. Structure annealed in 38 s, f = 1.40966. Structure annealed in 38 s, f = 1.37455. Structure annealed in 38 s, f = 1.53102. Structure annealed in 37 s, f = 1.10147. Structure annealed in 38 s, f = 1.34833. Structure annealed in 37 s, f = 1.15479. Structure annealed in 38 s, f = 1.22402. Structure annealed in 37 s, f = 1.88168. Structure annealed in 38 s, f = 1.05319. Structure annealed in 39 s, f = 1.17552. Structure annealed in 40 s, f = 1.11786. Structure annealed in 37 s, f = 1.70344. Structure annealed in 38 s, f = 3.03808. Structure annealed in 37 s, f = 1.35073. Structure annealed in 38 s, f = 1.98142. Structure annealed in 38 s, f = 2.06217. Structure annealed in 39 s, f = 0.954494. Structure annealed in 38 s, f = 1.38509. Structure annealed in 38 s, f = 1.28518. Structure annealed in 37 s, f = 1.41603. Structure annealed in 37 s, f = 1.61583. Structure annealed in 37 s, f = 2.19094. Structure annealed in 38 s, f = 1.45476. Structure annealed in 38 s, f = 1.86850. Structure annealed in 38 s, f = 1.24662. Structure annealed in 37 s, f = 1.24609. Structure annealed in 37 s, f = 0.938343. Structure annealed in 37 s, f = 1.65035. Structure annealed in 37 s, f = 1.51354. Structure annealed in 38 s, f = 1.16646. Structure annealed in 37 s, f = 1.41472. Structure annealed in 37 s, f = 1.25371. Structure annealed in 37 s, f = 1.29255. Structure annealed in 37 s, f = 0.915230. Structure annealed in 37 s, f = 0.997941. Structure annealed in 38 s, f = 1.07372. Structure annealed in 37 s, f = 2.29682. Structure annealed in 37 s, f = 1.29148. Structure annealed in 36 s, f = 1.34952. Structure annealed in 37 s, f = 2.20964. Structure annealed in 37 s, f = 1.28035. Structure annealed in 37 s, f = 1.13493. Structure annealed in 37 s, f = 1.65481. Structure annealed in 36 s, f = 1.77599. Structure annealed in 38 s, f = 1.16204. Structure annealed in 37 s, f = 2.67472. Structure annealed in 37 s, f = 1.08979. Structure annealed in 37 s, f = 1.28635. Structure annealed in 37 s, f = 1.26413. Structure annealed in 37 s, f = 2.45819. Structure annealed in 37 s, f = 1.30416. Structure annealed in 37 s, f = 2.33115. Structure annealed in 37 s, f = 1.13770. Structure annealed in 37 s, f = 1.51829. Structure annealed in 37 s, f = 2.20933. Structure annealed in 37 s, f = 1.14564. Structure annealed in 37 s, f = 1.35344. Structure annealed in 37 s, f = 1.10092. Structure annealed in 38 s, f = 1.24421. Structure annealed in 38 s, f = 0.812614. Structure annealed in 37 s, f = 2.08816. Structure annealed in 38 s, f = 1.28208. Structure annealed in 37 s, f = 1.35487. Structure annealed in 37 s, f = 1.64840. Structure annealed in 36 s, f = 1.30571. Structure annealed in 37 s, f = 1.88852. Structure annealed in 37 s, f = 1.07966. Structure annealed in 37 s, f = 4.40409. Structure annealed in 36 s, f = 1.22236. Structure annealed in 37 s, f = 1.79604. Structure annealed in 37 s, f = 0.917370. Structure annealed in 37 s, f = 1.39079. Structure annealed in 37 s, f = 1.56648. Structure annealed in 39 s, f = 0.811878. Structure annealed in 37 s, f = 1.59111. Structure annealed in 37 s, f = 1.31166. Structure annealed in 36 s, f = 1.91287. Structure annealed in 37 s, f = 1.33195. Structure annealed in 37 s, f = 1.58211. Structure annealed in 37 s, f = 1.24726. Structure annealed in 37 s, f = 0.817398. Structure annealed in 39 s, f = 0.927872. Structure annealed in 36 s, f = 1.53683. Structure annealed in 37 s, f = 3.25447. Structure annealed in 38 s, f = 1.06993. Structure annealed in 36 s, f = 1.48510. Structure annealed in 37 s, f = 1.22162. Structure annealed in 37 s, f = 2.02892. Structure annealed in 37 s, f = 1.02094. Structure annealed in 37 s, f = 2.08758. Structure annealed in 37 s, f = 1.71734. Structure annealed in 37 s, f = 1.99894. Structure annealed in 37 s, f = 1.76003. 100 structures finished in 1219 s (12 s/structure). - at3g01050: overview structures=20 range=15..84,90..104 cor full 20 structures selected. Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 0.81 2 3.8 0.45 0 2.0 0.10 0 31.3 2.54 2 0.81 2 3.5 0.45 0 1.8 0.11 0 30.2 2.51 3 0.82 2 3.3 0.46 0 1.3 0.11 0 28.0 3.78 4 0.92 3 3.6 0.46 0 1.7 0.11 0 29.6 4.03 5 0.92 3 3.9 0.45 0 1.5 0.11 0 25.4 3.98 6 0.93 3 3.9 0.46 0 1.5 0.11 0 32.2 4.02 7 0.94 5 3.9 0.45 0 1.4 0.15 0 24.4 3.68 8 0.95 3 3.9 0.45 0 2.4 0.10 0 26.9 4.60 9 1.00 2 4.1 0.47 0 1.9 0.11 0 29.3 4.14 10 1.02 4 4.1 0.45 0 2.1 0.13 0 35.1 3.13 11 1.05 4 4.2 0.45 0 2.0 0.17 0 36.8 4.36 12 1.07 4 4.2 0.42 0 2.2 0.16 1 28.5 6.36 13 1.07 5 4.4 0.45 0 2.5 0.14 0 40.5 2.89 14 1.08 4 4.2 0.48 0 1.7 0.11 0 25.9 4.32 15 1.09 4 4.0 0.45 0 2.3 0.15 0 33.7 4.53 16 1.10 4 4.6 0.44 0 2.2 0.13 0 28.5 4.46 17 1.10 4 4.4 0.45 0 1.9 0.11 0 38.2 4.74 18 1.10 5 3.7 0.50 0 1.7 0.12 0 26.2 3.63 19 1.12 5 4.0 0.44 0 1.9 0.11 0 31.0 3.96 20 1.13 3 4.5 0.45 0 2.0 0.11 0 33.9 3.99 Ave 1.00 4 4.0 0.45 0 1.9 0.12 0 30.8 3.98 +/- 0.10 1 0.3 0.02 0 0.3 0.02 0 4.3 0.83 Min 0.81 2 3.3 0.42 0 1.3 0.10 0 24.4 2.51 Max 1.13 5 4.6 0.50 0 2.5 0.17 1 40.5 6.36 Overview file "at3g01050.ovw" written. DG coordinate file "at3g01050.cor" written, 20 conformers. - at3g01050: ramachandran nobackground label Struct fav add gen dis ------ --- --- --- --- 1 67 20 0 1 (SER 27) 2 69 16 1 2 (SER 27, VAL 87) 3 69 15 2 2 (GLU- 12, LYS+ 108) 4 65 19 4 0 5 69 18 1 0 6 65 20 3 0 7 67 18 2 1 (THR 106) 8 65 20 2 1 (SER 27) 9 67 14 5 2 (SER 27, GLU- 107) 10 63 21 2 2 (VAL 87, SER 88) 11 65 20 1 2 (VAL 87, SER 88) 12 68 15 3 2 (ALA 11, VAL 87) 13 66 18 4 0 14 71 15 2 0 15 68 15 5 0 16 69 14 5 0 17 67 20 0 1 (LYS+ 108) 18 65 19 1 3 (GLU- 12, HIS+ 14, ASN 15) 19 68 15 4 1 (VAL 87) 20 67 14 4 3 (VAL 87, THR 106, LYS+ 108) all 76% 20% 3% 1% Postscript file "ramachandran.ps" written. cyana>