___________________________________________________________________ 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_53b,n15no_53b,c13no_ar_53 prot=at3g01050_final ------------------------------------------------------------ Peak list : c13no_53b Proton list: at3g01050_final - peakcheck: read prot at3g01050_final unknown=warn Chemical shift list "at3g01050_final.prot" read, 1043 chemical shifts. - peakcheck: read peaks c13no_53b Peak list "c13no_53b.peaks" read, 2239 peaks, 1675 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 27.188 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 HA LYS+ 20 4.722 4.757 0.035 3 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 4.986 0.033 5 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 HB3 GLU- 45 2.237 2.239 0.200 10 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 CG GLU- 50 37.014 36.708 0.411 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 CG LYS+ 78 27.188 26.764 0.458 15 HG3 LYS+ 78 1.376 1.372 0.263 13 HG3 LYS+ 81 1.357 1.342 0.041 5 CB ARG+ 84 31.938 31.565 0.490 9 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 0.815 0.836 0.032 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 8 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 HB VAL 105 2.122 2.026 0.096 1 HA LYS+ 108 4.238 4.270 0.033 5 HB3 LYS+ 108 1.795 1.791 0.197 5 57 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 49 389 1 -0.096 HB VAL 105 673 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 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 1836 3 -0.411 CG GLU- 50 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 2124 3 -0.490 CB ARG+ 84 2128 3 -0.413 CB ARG+ 84 2154 1 0.043 HN GLU- 56 2155 1 0.035 HN GLU- 56 2533 1 0.064 HA PRO 86 2636 3 -0.458 CG LYS+ 78 2641 3 -0.442 CG LYS+ 78 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 2941 2 0.032 QD2 LEU 90 2991 1 -0.086 HB VAL 65 3302 1 -0.048 QB ALA 91 3302 2 -0.058 QB ALA 91 3389 2 0.032 QD2 LEU 90 3448 3 -0.424 CG LYS+ 78 3449 3 -0.424 CG LYS+ 78 3450 3 -0.424 CG LYS+ 78 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 3560 2 -0.200 HB3 GLU- 45 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 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 4305 3 -0.413 CB ARG+ 84 4306 3 -0.413 CB ARG+ 84 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 4420 3 -0.458 CG LYS+ 78 4421 3 -0.458 CG LYS+ 78 4423 3 -0.424 CG LYS+ 78 4424 3 -0.424 CG LYS+ 78 4425 3 -0.424 CG LYS+ 78 4426 3 -0.424 CG LYS+ 78 4427 3 -0.424 CG LYS+ 78 4428 3 -0.424 CG LYS+ 78 4429 3 -0.424 CG LYS+ 78 4460 1 0.034 HN ALA 33 4462 1 0.035 HA LYS+ 20 4463 1 0.035 HA LYS+ 20 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+ 108 143 deviations larger than tolerance. ------------------------------------------------------------ Peak list : n15no_53b Proton list: at3g01050_final - peakcheck: read prot at3g01050_final unknown=warn Chemical shift list "at3g01050_final.prot" read, 1043 chemical shifts. - peakcheck: read peaks n15no_53b Peak list "n15no_53b.peaks" read, 1139 peaks, 811 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 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 HB3 GLU- 50 2.375 1.709 0.667 2 HB3 TRP 51 3.055 3.023 0.032 1 HB2 PRO 52 2.226 2.219 0.037 3 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 4 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 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 1.372 0.038 3 HA MET 97 4.970 4.953 0.032 2 HB VAL 105 2.122 2.008 0.114 1 QG2 VAL 105 0.933 0.915 0.039 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 91 171 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+ 55 418 1 -0.037 HB2 PRO 52 517 1 -0.032 QB ALA 93 526 1 -0.039 HA PRO 31 527 1 -0.031 HB2 GLU- 18 556 1 -0.039 QG2 VAL 105 562 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 -0.665 HB3 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 1163 1 -0.030 HA LYS+ 20 1171 1 -0.038 HA LEU 43 1218 1 -0.031 HG3 GLN 16 1220 1 -0.031 HG3 GLN 16 1222 1 -0.032 QB ALA 33 1251 1 -0.040 HA ILE 68 1272 1 -0.038 HA SER 49 1280 1 -0.051 HG3 LYS+ 81 1293 1 -0.038 QB ALA 93 1296 1 -0.146 HA ALA 91 1307 1 -0.035 HB3 ASN 89 1316 1 -0.188 HB3 LYS+ 55 1319 1 -0.667 HB3 GLU- 50 1348 2 0.362 HN ASN 15 1365 1 -0.114 HB VAL 105 1388 1 -0.037 QG2 VAL 13 1396 1 0.158 HA GLU- 75 1397 1 0.158 HA GLU- 75 58 deviations larger than tolerance. ------------------------------------------------------------ Peak list : c13no_ar_53 Proton list: at3g01050_final - peakcheck: read prot at3g01050_final unknown=warn Chemical shift list "at3g01050_final.prot" read, 1043 chemical shifts. - peakcheck: read peaks c13no_ar_53 Peak list "c13no_ar_53.peaks" read, 226 peaks, 108 assignments. - peakcheck: atom shift check Atom Residue Shift Median Deviation Peaks HB3 PHE 21 2.724 2.755 0.031 1 HB3 LYS+ 55 1.946 1.774 0.172 1 HB3 LYS+ 78 2.147 2.178 0.031 1 3 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 3 deviations larger than tolerance. - at3g01050: read prot ./at3g01050_final.prot Chemical shift list "./at3g01050_final.prot" read, 1043 chemical shifts. - at3g01050: read peaks ./c13no_53b.peaks assigned integrated Peak list "./c13no_53b.peaks" read, 1675 peaks, 1675 assignments. - at3g01050: peaks set volume=abs(volume) Volume of 1675 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 5 HN GLU- 18 8.482 8.509 0.042 8 HG13 ILE 19 1.685 1.673 0.039 6 HA LYS+ 20 4.722 4.757 0.035 3 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 4.986 0.033 4 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 HB3 GLU- 45 2.237 2.239 0.200 10 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 CG GLU- 50 37.014 36.708 0.411 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 CG LYS+ 78 27.188 26.764 0.458 14 HG3 LYS+ 78 1.376 1.372 0.263 12 HG3 LYS+ 81 1.357 1.342 0.041 5 CB ARG+ 84 31.938 31.565 0.490 7 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 0.815 0.836 0.032 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 8 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 HB VAL 105 2.122 2.026 0.096 1 HA LYS+ 108 4.238 4.270 0.033 5 HB3 LYS+ 108 1.795 1.791 0.197 5 57 shifts with spread larger than tolerance. - at3g01050: caliba bb=2.0E+06 dmax=5.5 Calibration class: backbone 427 of 1675 peaks, 427 of 1675 assignments selected. Calibration function: 2.00E+06 * 1/d**6 376 upper limits added, 2 at lower, 0 at upper limit, average 3.26 A. Calibration class: side-chain 599 of 1675 peaks, 599 of 1675 assignments selected. 599 of 1675 peaks, 599 of 1675 assignments selected. Calibration function: 3.47E+05 * 1/d**4 416 upper limits added, 33 at lower, 17 at upper limit, average 3.89 A. Calibration class: methyl 649 of 1675 peaks, 649 of 1675 assignments selected. Calibration function: 1.16E+05 * 1/d**4 590 upper limits added, 29 at lower, 6 at upper limit, average 4.76 A. - at3g01050: write upl c13no_cal.upl Distance constraint file "c13no_cal.upl" written, 1382 upper limits, 1382 assignments. - at3g01050: distance delete 1382 distance constraints deleted. - at3g01050: read peaks ./n15no_53b.peaks assigned integrated Peak list "./n15no_53b.peaks" read, 811 peaks, 811 assignments. - at3g01050: peaks set volume=abs(volume) Volume of 811 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 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 HB3 GLU- 50 2.375 1.709 0.667 2 HB3 TRP 51 3.055 3.023 0.032 1 HB2 PRO 52 2.226 2.219 0.037 3 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 4 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 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 1.372 0.038 3 HA MET 97 4.970 4.953 0.032 2 HB VAL 105 2.122 2.008 0.114 1 QG2 VAL 105 0.933 0.915 0.039 2 43 shifts with spread larger than tolerance. - at3g01050: caliba bb=1.0E+07 dmax=5.5 Calibration class: backbone 570 of 811 peaks, 570 of 811 assignments selected. Calibration function: 1.00E+07 * 1/d**6 475 upper limits added, 0 at lower, 0 at upper limit, average 3.97 A. Calibration class: side-chain 122 of 811 peaks, 122 of 811 assignments selected. 122 of 811 peaks, 122 of 811 assignments selected. Calibration function: 1.74E+06 * 1/d**4 109 upper limits added, 1 at lower, 59 at upper limit, average 5.19 A. Calibration class: methyl 119 of 811 peaks, 119 of 811 assignments selected. Calibration function: 5.79E+05 * 1/d**4 119 upper limits added, 0 at lower, 59 at upper limit, average 6.07 A. - at3g01050: write upl n15no_cal.upl Distance constraint file "n15no_cal.upl" written, 703 upper limits, 703 assignments. - at3g01050: distance delete 703 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 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 HB3 GLU- 50 2.375 1.709 0.667 2 HB3 TRP 51 3.055 3.023 0.032 1 HB2 PRO 52 2.226 2.219 0.037 3 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 4 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 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 1.372 0.038 3 HA MET 97 4.970 4.953 0.032 2 HB VAL 105 2.122 2.008 0.114 1 QG2 VAL 105 0.933 0.915 0.039 2 43 shifts with spread larger than tolerance. - at3g01050: read peaks ./c13no_ar_53.peaks assigned integrated Peak list "./c13no_ar_53.peaks" read, 108 peaks, 108 assignments. - at3g01050: peaks set volume=abs(volume) Volume of 108 peaks set. - at3g01050: caliba bb=6.0E+06 dmax=6.0 Calibration class: backbone 1 of 108 peaks, 1 of 108 assignments selected. Calibration function: 6.00E+06 * 1/d**6 0 upper limits added. Calibration class: side-chain 70 of 108 peaks, 70 of 108 assignments selected. 70 of 108 peaks, 70 of 108 assignments selected. Calibration function: 1.04E+06 * 1/d**4 57 upper limits added, 0 at lower, 19 at upper limit, average 6.94 A. Calibration class: methyl 37 of 108 peaks, 37 of 108 assignments selected. Calibration function: 3.47E+05 * 1/d**4 37 upper limits added, 0 at lower, 21 at upper limit, average 8.07 A. - at3g01050: write upl c13no_ar_cal.upl Distance constraint file "c13no_ar_cal.upl" written, 94 upper limits, 94 assignments. - at3g01050: distance delete 94 distance constraints deleted. - at3g01050: read upl c13no_cal.upl Distance constraint file "c13no_cal.upl" read, 1382 upper limits, 1382 assignments. - at3g01050: read upl n15no_cal.upl append Distance constraint file "n15no_cal.upl" read, 703 upper limits, 703 assignments. - at3g01050: read upl c13no_ar_cal.upl append Distance constraint file "c13no_ar_cal.upl" read, 94 upper limits, 94 assignments. - at3g01050: distance modify Number of modified constraints: 1097 - at3g01050: distance check Distance constraint Score Upper HA ILE 68 - HA VAL 73 10.25 Upper HA ARG+ 22 - HA ASP- 28 3.25 Upper HB ILE 19 - QE PHE 34 15.75 Upper HA LEU 23 - HB VAL 99 9.50 Upper HB VAL 40 - HA ASN 76 3.00 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 HZ PHE 21 - HA VAL 47 3.00 Upper HG12 ILE 19 - HB THR 95 12.75 Upper HB ILE 68 - HB2 HIS+ 98 14.25 Upper HG13 ILE 68 - HB2 HIS+ 98 14.25 Upper HB ILE 68 - HB3 HIS+ 98 14.25 Upper HG13 ILE 68 - HB3 HIS+ 98 14.25 Upper HB2 LYS+ 78 - QE TYR 83 5.75 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 14.25 Upper HG3 LYS+ 78 - HB3 ASP- 82 8.50 Upper HG3 LYS+ 78 - HB2 ASP- 82 8.50 Upper HB3 LYS+ 20 - HD3 PRO 31 8.25 Upper HB3 LYS+ 20 - HD2 PRO 31 8.25 Upper HB3 PHE 21 - HB ILE 29 10.75 Upper HB2 PHE 21 - HB ILE 29 10.75 Upper QD PHE 34 - HA LEU 43 9.00 Upper HE1 TRP 51 - HA1 GLY 58 5.00 Upper HB2 ARG+ 22 - HA HIS+ 98 8.50 Upper HB3 ARG+ 22 - HA HIS+ 98 8.50 Upper HB2 GLU- 18 - HN LYS+ 32 4.25 Upper HE1 TRP 51 - HB3 LYS+ 55 8.25 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 HA LYS+ 20 - HG3 LYS+ 32 7.25 Upper HA LYS+ 20 - HG2 LYS+ 32 7.25 Upper HE1 TRP 51 - HB2 LYS+ 55 8.25 Upper HB3 LYS+ 78 - QE TYR 83 5.75 Upper HD1 TRP 51 - HB3 LYS+ 55 8.25 Upper HG13 ILE 19 - HB THR 95 12.75 Upper QD1 LEU 23 - HH2 TRP 51 15.00 Upper QD1 LEU 23 - HZ3 TRP 51 15.00 Upper QG2 THR 39 - HB THR 79 6.25 Upper HB2 SER 69 - QD1 LEU 74 9.25 Upper QG2 THR 39 - QG2 THR 79 6.25 Upper QG1 VAL 40 - HA ASN 76 3.00 Upper QD1 LEU 67 - QD1 LEU 74 14.75 Upper HZ PHE 21 - QD1 LEU 43 10.00 Upper HG2 GLU- 18 - QB ALA 33 8.75 Upper QG2 ILE 19 - QE PHE 34 15.75 Upper QG2 ILE 19 - HG3 MET 97 3.50 Upper QG2 ILE 19 - QG2 THR 95 12.75 Upper QG2 ILE 48 - HB THR 61 5.00 Upper QD1 ILE 29 - HE3 TRP 51 4.50 Upper QD1 ILE 29 - HA TRP 51 4.50 Upper QD1 ILE 29 - HA VAL 47 0.00 Upper QD1 ILE 19 - QD PHE 34 15.75 Upper QD1 ILE 68 - HA VAL 73 10.25 Upper QD1 ILE 48 - HN VAL 62 5.00 Upper QD1 ILE 48 - HA THR 61 5.00 Upper QD1 ILE 48 - HB VAL 62 5.00 Upper QD1 ILE 48 - QG2 THR 61 5.00 Upper HZ3 TRP 51 - QD1 ILE 101 3.00 Upper HA VAL 65 - QD1 ILE 101 2.50 Upper QD1 LEU 17 - HD3 ARG+ 84 5.00 Upper HB2 PHE 21 - QG2 VAL 99 8.50 Upper HG2 GLU- 45 - QG2 VAL 62 6.50 Upper HB3 GLU- 18 - QG1 VAL 94 13.25 Upper QD2 LEU 67 - QD2 LEU 74 14.75 Upper QD2 LEU 67 - QD1 LEU 74 14.75 Upper QD PHE 21 - QD1 LEU 67 5.00 Upper HN SER 69 - QD2 LEU 74 9.25 Upper HB3 LEU 67 - QD2 LEU 74 14.75 Upper QD1 LEU 67 - QD2 LEU 74 14.75 Upper QD1 ILE 48 - HA VAL 62 5.00 Upper QD1 LEU 23 - QG1 VAL 99 9.50 Upper QD1 ILE 19 - HB THR 95 12.75 Upper HB2 LEU 67 - QD2 LEU 74 14.75 Upper QG2 VAL 47 - HE3 TRP 51 5.50 Upper QD1 LEU 23 - QG2 VAL 99 9.50 Upper QD1 LEU 23 - HZ2 TRP 51 15.00 Upper QD2 LEU 23 - HD2 PRO 52 11.50 Upper QD2 LEU 23 - HZ2 TRP 51 15.00 Upper QD2 LEU 23 - HH2 TRP 51 15.00 Upper QD2 LEU 23 - HZ3 TRP 51 15.00 Upper HB3 SER 69 - QD2 LEU 74 9.25 Upper HB2 SER 69 - QD2 LEU 74 9.25 Upper QD1 ILE 68 - HB2 HIS+ 98 14.25 Upper QD1 ILE 68 - HB3 HIS+ 98 14.25 Upper HB2 PRO 59 - QD1 ILE 101 10.00 Upper HB3 PRO 59 - QD1 ILE 101 10.00 Upper HG2 GLU- 18 - QG1 VAL 94 13.25 Upper HG2 GLU- 18 - QG2 VAL 94 13.25 Upper HG3 GLU- 45 - QG2 VAL 62 6.50 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 4.50 Upper QD PHE 21 - QD1 ILE 29 10.75 Upper QD1 ILE 29 - HZ3 TRP 51 4.50 Upper QG2 ILE 19 - HB THR 95 12.75 Upper HE22 GLN 16 - QB ALA 33 3.25 Upper HA ILE 19 - QG2 THR 95 12.75 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 3.75 Upper HB2 GLU- 18 - QG1 VAL 94 13.25 Upper HB2 GLU- 18 - QG2 VAL 94 13.25 Upper QD1 LEU 74 - QE TYR 83 6.50 Upper QD PHE 21 - QG2 THR 46 2.50 Upper HB3 PHE 21 - QG2 VAL 99 8.50 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 - HG2 MET 97 3.50 Upper HG3 GLU- 18 - QB ALA 33 8.75 Upper QG2 VAL 40 - QD1 LEU 74 4.00 Upper HB3 SER 69 - QD1 LEU 74 9.25 Upper HB2 PHE 34 - QD1 LEU 43 9.00 Upper QG2 THR 38 - QB ALA 42 3.75 Upper HB3 PHE 34 - QG2 THR 38 6.25 Upper HB3 PHE 34 - QD1 LEU 43 9.00 Upper HB2 ARG+ 22 - QG2 THR 96 3.25 Upper HB3 ARG+ 22 - QG2 THR 96 3.25 Upper QD2 LEU 23 - HD3 PRO 52 11.50 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 QD2 LEU 17 - HD3 ARG+ 84 5.00 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 6.25 Upper HB THR 39 - QG2 THR 79 6.25 Upper HZ PHE 34 - QG2 THR 46 1.00 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 HN LYS+ 66 - HN ILE 100 5.50 Upper HA ILE 68 - HN LEU 74 13.75 Upper HA VAL 65 - HN GLN 102 1.00 Upper HA ILE 19 - HN THR 95 12.75 Upper HN LYS+ 20 - HA THR 96 7.25 Upper HN PHE 21 - HN ILE 29 10.75 Upper HN ILE 68 - HN HIS+ 98 14.25 Upper HA LYS+ 20 - HN LYS+ 32 7.25 Upper HN ILE 19 - HN LYS+ 32 6.50 Upper HN VAL 40 - HA THR 79 5.25 Upper HA LEU 67 - HN ILE 100 4.00 Upper HN LYS+ 20 - HN MET 97 4.00 Upper HN LEU 23 - HN SER 27 1.00 Upper HN LEU 23 - HA ASP- 28 1.50 Upper HN ILE 19 - HN PHE 34 15.75 Upper HN LEU 67 - HN LEU 74 14.75 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 7.00 Upper HN ARG+ 22 - HA HIS+ 98 8.50 Upper HN ARG+ 22 - HN VAL 99 11.50 Upper HN LEU 17 - HN PHE 34 2.75 Upper HN LEU 17 - HA PRO 35 0.75 Upper HA GLU- 18 - HN PHE 34 10.00 Upper HN LYS+ 78 - QE TYR 83 5.75 Upper HN THR 38 - HB VAL 80 3.50 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 PHE 21 - HB ILE 29 10.75 Upper HN ILE 19 - QD PHE 34 15.75 Upper HN ARG+ 22 - HB VAL 99 11.50 Upper HB3 GLU- 18 - HN LYS+ 32 4.25 Upper HN LYS+ 66 - QD1 ILE 101 4.25 Upper HN ARG+ 22 - QG2 THR 96 3.25 Upper HN ILE 19 - QB ALA 33 11.50 Upper QG2 ILE 68 - HN HIS+ 98 14.25 Upper QG2 ILE 68 - HN LYS+ 72 5.50 Upper QD1 ILE 48 - HN THR 61 5.00 Upper HE21 GLN 16 - QB ALA 33 3.25 Upper HN VAL 40 - QG2 THR 79 5.25 Upper HN SER 69 - QD1 LEU 74 9.25 Upper QD1 ILE 19 - HN PHE 34 15.75 Upper HB ILE 19 - QD PHE 34 15.75 Upper QE PHE 21 - QE PHE 34 0.00 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 15.00 Upper QE PHE 21 - HG LEU 43 10.00 Upper HG13 ILE 19 - QD PHE 34 15.75 Upper HD1 TRP 51 - HB2 LYS+ 55 8.25 Upper QD PHE 34 - QG2 THR 38 6.25 Upper QD PHE 21 - QG2 ILE 29 10.75 Upper QE PHE 34 - QG2 THR 38 6.25 Upper QE PHE 21 - QD1 LEU 67 5.00 Upper QG1 VAL 47 - HE3 TRP 51 5.50 Upper QG2 VAL 40 - QE TYR 83 3.00 Upper HZ2 TRP 51 - QD1 ILE 101 3.00 Upper QD2 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 QE PHE 34 - QD1 LEU 43 9.00 Upper QG2 ILE 19 - QD PHE 34 15.75 Upper QE PHE 21 - QG2 THR 46 2.50 Upper QE PHE 21 - QD1 LEU 43 10.00 Upper QE PHE 21 - QD2 LEU 67 5.00 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 - 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 - HA LYS+ 32 4.25 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 12.75 Upper QG1 ILE 19 - QG2 THR 95 12.75 Upper HN LYS+ 20 - QQG VAL 94 2.75 Upper HA LYS+ 20 - QG LYS+ 32 7.25 Upper QB LYS+ 20 - HA PRO 31 8.25 Upper QB LYS+ 20 - QG PRO 31 8.25 Upper QB LYS+ 20 - QD PRO 31 8.25 Upper HB2 LYS+ 20 - HD2 PRO 31 8.25 Upper HB2 LYS+ 20 - HD3 PRO 31 8.25 Upper QB LYS+ 20 - QG2 THR 96 7.25 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 7.25 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 7.25 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 3.50 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 3.25 Upper QB ARG+ 22 - HA HIS+ 98 8.50 Upper QQD LEU 23 - QD1 ILE 29 0.75 Upper QQD LEU 23 - HA TRP 51 15.00 Upper QQD LEU 23 - QB TRP 51 15.00 Upper QQD LEU 23 - HE3 TRP 51 15.00 Upper QQD LEU 23 - HZ3 TRP 51 15.00 Upper QQD LEU 23 - HZ2 TRP 51 15.00 Upper QQD LEU 23 - HH2 TRP 51 15.00 Upper QQD LEU 23 - QG PRO 52 11.50 Upper QQD LEU 23 - QD PRO 52 11.50 Upper QD1 LEU 23 - HD2 PRO 52 11.50 Upper QD1 LEU 23 - HD3 PRO 52 11.50 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 - QD PRO 52 4.00 Upper HA PRO 31 - QQG VAL 94 1.00 Upper QG PRO 31 - QQG VAL 94 1.00 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 3.50 Upper HB THR 38 - QQG VAL 80 3.50 Upper QG2 THR 38 - QQD LEU 43 2.75 Upper HA THR 39 - QQG VAL 80 4.75 Upper QQG VAL 40 - QQD LEU 74 4.00 Upper QG1 VAL 40 - QD2 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 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 - QB GLU- 50 3.75 Upper HA VAL 47 - QB TRP 51 5.50 Upper HB VAL 47 - QQD LEU 67 1.00 Upper QQG VAL 47 - HE3 TRP 51 5.50 Upper QQG VAL 47 - HZ3 TRP 51 5.50 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 8.25 Upper HE1 TRP 51 - QB LYS+ 55 8.25 Upper HE1 TRP 51 - QG LYS+ 55 8.25 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 QB LYS+ 66 - HB ILE 100 5.50 Upper QB LEU 67 - QB LEU 74 14.75 Upper QB LEU 67 - QQD LEU 74 14.75 Upper HB2 LEU 67 - QD1 LEU 74 14.75 Upper HB3 LEU 67 - QD1 LEU 74 14.75 Upper QQD LEU 67 - HA LEU 74 14.75 Upper QQD LEU 67 - QB LEU 74 14.75 Upper QQD LEU 67 - QQD LEU 74 14.75 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 14.25 Upper HA ILE 68 - QQD LEU 74 13.75 Upper HB ILE 68 - QB HIS+ 98 14.25 Upper QG1 ILE 68 - HA VAL 73 10.25 Upper QG1 ILE 68 - QB HIS+ 98 14.25 Upper HG12 ILE 68 - HB2 HIS+ 98 14.25 Upper HG12 ILE 68 - HB3 HIS+ 98 14.25 Upper QD1 ILE 68 - QB HIS+ 98 14.25 Upper HA SER 69 - QQD LEU 74 9.25 Upper QB SER 69 - QQD LEU 74 9.25 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 8.50 Upper QG LYS+ 78 - QB ASP- 82 8.50 Upper HG2 LYS+ 78 - HB2 ASP- 82 8.50 Upper HG2 LYS+ 78 - HB3 ASP- 82 8.50 - at3g01050: write upl at3g01050.upl Distance constraint file "at3g01050.upl" written, 1097 upper limits, 1097 assignments. - at3g01050: read aco at3g01050_1215.aco *** WARNING: Wrong name "HIST" for residue HIS+ 98. Angle constraint file "at3g01050_1215.aco" read, 110 constraints for 110 angles. - at3g01050: distance stat Residue intra short med long Total 334 289 165 309 - at3g01050: calc_all 100 command=anneal steps=10000 100 structures selected. 100 random structures created (seed 35621). Structure annealed in 37 s, f = 1.05334. Structure annealed in 37 s, f = 7.16789. Structure annealed in 37 s, f = 1.54567. Structure annealed in 37 s, f = 1.09041. Structure annealed in 37 s, f = 1.50752. Structure annealed in 37 s, f = 1.20964. Structure annealed in 36 s, f = 0.993230. Structure annealed in 38 s, f = 134.768. Structure annealed in 37 s, f = 1.22309. Structure annealed in 36 s, f = 1.22995. Structure annealed in 37 s, f = 1.27073. Structure annealed in 37 s, f = 1.44344. Structure annealed in 38 s, f = 1.31740. Structure annealed in 37 s, f = 1.31926. Structure annealed in 37 s, f = 1.28881. Structure annealed in 37 s, f = 1.98595. Structure annealed in 38 s, f = 1.86189. Structure annealed in 37 s, f = 1.99810. Structure annealed in 37 s, f = 0.844821. Structure annealed in 37 s, f = 0.934512. Structure annealed in 38 s, f = 1.59020. Structure annealed in 37 s, f = 1.61517. Structure annealed in 37 s, f = 1.85347. Structure annealed in 37 s, f = 1.30516. Structure annealed in 38 s, f = 1.23647. Structure annealed in 37 s, f = 1.09538. Structure annealed in 37 s, f = 10.5816. Structure annealed in 37 s, f = 1.01610. Structure annealed in 38 s, f = 1.02687. Structure annealed in 37 s, f = 1.50411. Structure annealed in 37 s, f = 1.45351. Structure annealed in 37 s, f = 1.00407. Structure annealed in 37 s, f = 1.17669. Structure annealed in 37 s, f = 2.46468. Structure annealed in 37 s, f = 1.49024. Structure annealed in 38 s, f = 1.54703. Structure annealed in 37 s, f = 0.877194. Structure annealed in 37 s, f = 0.962614. Structure annealed in 37 s, f = 1.47362. Structure annealed in 37 s, f = 1.11663. Structure annealed in 37 s, f = 1.28128. Structure annealed in 37 s, f = 0.853896. Structure annealed in 38 s, f = 1.12966. Structure annealed in 38 s, f = 9.80798. Structure annealed in 37 s, f = 1.09299. Structure annealed in 37 s, f = 1.36058. Structure annealed in 37 s, f = 1.33256. Structure annealed in 36 s, f = 0.895444. Structure annealed in 37 s, f = 0.985587. Structure annealed in 37 s, f = 0.984046. Structure annealed in 38 s, f = 0.904771. Structure annealed in 37 s, f = 1.16219. Structure annealed in 38 s, f = 0.918719. Structure annealed in 37 s, f = 0.858615. Structure annealed in 37 s, f = 1.96731. Structure annealed in 37 s, f = 1.36482. Structure annealed in 37 s, f = 3.51322. Structure annealed in 38 s, f = 1.12989. Structure annealed in 37 s, f = 1.46840. Structure annealed in 37 s, f = 9.38263. Structure annealed in 37 s, f = 1.21732. Structure annealed in 37 s, f = 1.13211. Structure annealed in 37 s, f = 1.39849. Structure annealed in 37 s, f = 1.11853. Structure annealed in 38 s, f = 0.997307. Structure annealed in 36 s, f = 1.98007. Structure annealed in 38 s, f = 9.27744. Structure annealed in 38 s, f = 1.55591. Structure annealed in 37 s, f = 1.82504. Structure annealed in 38 s, f = 1.13736. Structure annealed in 37 s, f = 1.17685. Structure annealed in 37 s, f = 0.911527. Structure annealed in 37 s, f = 1.59477. Structure annealed in 38 s, f = 0.927987. Structure annealed in 37 s, f = 1.19603. Structure annealed in 37 s, f = 1.55947. Structure annealed in 37 s, f = 1.63115. Structure annealed in 37 s, f = 7.55319. Structure annealed in 37 s, f = 1.05007. Structure annealed in 37 s, f = 0.909720. Structure annealed in 37 s, f = 3.90829. Structure annealed in 38 s, f = 1.24613. Structure annealed in 37 s, f = 0.971904. Structure annealed in 36 s, f = 1.20031. Structure annealed in 37 s, f = 0.886560. Structure annealed in 38 s, f = 1.17141. Structure annealed in 39 s, f = 3.48474. Structure annealed in 37 s, f = 1.94341. Structure annealed in 37 s, f = 1.48754. Structure annealed in 38 s, f = 58.9393. Structure annealed in 37 s, f = 1.76251. Structure annealed in 38 s, f = 1.29454. Structure annealed in 37 s, f = 1.69691. Structure annealed in 37 s, f = 1.01215. Structure annealed in 38 s, f = 1.05981. Structure annealed in 37 s, f = 1.52880. Structure annealed in 37 s, f = 1.27420. Structure annealed in 37 s, f = 2.54938. Structure annealed in 37 s, f = 1.37570. Structure annealed in 38 s, f = 1.28480. 100 structures finished in 1776 s (17 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 0.84 4 3.4 0.56 0 0.9 0.10 0 10.9 1.60 2 0.85 2 3.4 0.56 0 1.1 0.11 0 11.0 3.06 3 0.86 3 3.7 0.57 0 1.2 0.10 0 10.9 1.63 4 0.88 3 3.6 0.58 0 1.2 0.11 0 9.1 1.94 5 0.89 3 3.6 0.58 0 1.3 0.10 0 14.7 2.03 6 0.90 4 4.0 0.57 0 1.1 0.11 0 8.2 1.97 7 0.90 2 3.7 0.57 0 1.3 0.11 0 12.6 3.33 8 0.91 3 3.7 0.57 0 1.3 0.11 0 10.0 1.82 9 0.91 4 3.9 0.58 0 1.2 0.11 0 8.9 1.81 10 0.92 5 4.1 0.58 0 1.3 0.10 0 14.4 2.12 11 0.93 2 4.0 0.56 0 1.5 0.11 0 15.0 3.21 12 0.93 3 4.0 0.58 0 1.2 0.10 0 10.0 1.83 13 0.96 3 4.1 0.58 0 1.4 0.11 0 11.8 3.18 14 0.97 3 3.8 0.58 0 1.4 0.11 0 12.7 3.16 15 0.98 3 4.4 0.56 0 1.5 0.11 0 18.1 2.73 16 0.99 4 4.1 0.58 0 1.3 0.10 0 10.0 1.81 17 0.99 3 4.0 0.59 0 1.7 0.14 0 11.1 1.91 18 1.00 2 4.2 0.58 0 2.3 0.11 0 18.9 1.80 19 1.00 4 4.5 0.59 0 1.4 0.11 0 12.2 1.99 20 1.01 5 4.7 0.58 0 1.3 0.10 0 9.1 1.85 Ave 0.93 3 3.9 0.58 0 1.3 0.11 0 12.0 2.24 +/- 5.25E-02 1 0.3 0.01 0 0.3 0.01 0 2.9 0.59 Min 0.84 2 3.4 0.56 0 0.9 0.10 0 8.2 1.60 Max 1.01 5 4.7 0.59 0 2.3 0.14 0 18.9 3.33 Overview file "at3g01050.ovw" written. DG coordinate file "at3g01050.cor" written, 20 conformers. - at3g01050: ramachandran nobackground label Struct fav add gen dis ------ --- --- --- --- 1 68 19 0 1 (LYS+ 108) 2 62 23 2 1 (LYS+ 108) 3 65 21 2 0 4 68 17 2 1 (VAL 87) 5 66 20 1 1 (SER 88) 6 67 18 1 2 (ALA 11, GLU- 109) 7 70 15 2 1 (HIS+ 14) 8 67 17 2 2 (VAL 87, GLU- 109) 9 67 18 1 2 (VAL 87, SER 88) 10 68 17 2 1 (GLU- 109) 11 63 19 3 3 (ASN 15, THR 106, GLU- 107) 12 67 20 1 0 13 65 21 1 1 (ALA 11) 14 65 19 4 0 15 63 21 4 0 16 69 15 3 1 (GLU- 107) 17 67 18 2 1 (GLU- 109) 18 65 17 5 1 (GLU- 107) 19 67 19 1 1 (ASN 15) 20 65 19 3 1 (HIS+ 14) all 75% 21% 2% 1% Postscript file "ramachandran.ps" written. cyana>