___________________________________________________________________ CYANA 2.1 (intel) Copyright (c) 2002-05 Peter Guntert. All rights reserved. ___________________________________________________________________ Library file "/usr/local/lib/cyana-2.1/lib/cyana.lib" read, 37 residue types. Sequence file "at5g39720.seq" read, 173 residues. ------------------------------------------------------------ Proton list: at5g39720 Chemical shift list "at5g39720.prot" read, 1590 chemical shifts. Residue missing shifts GLY 1 H QA HIS 2 H HA QB HD2 HE1 HIS 3 H HA QB HD2 HE1 HIS 4 H HA QB HD2 HE1 HIS 5 HA QB HD2 HE1 HIS 6 H HA QB HD2 HE1 HIS 7 H HB2 HD2 HE1 LEU 8 HB2 GLU 9 HG2 CYS 10 HG SER 11 HB2 ASP 13 HB2 SER 14 HB2 GLN 16 HG2 HIS 18 HB2 PHE 21 HZ GLY 24 H QA SER 25 H HA QB PHE 26 QE HZ PRO 29 QG MET 35 HB2 HG2 LEU 36 QD1 ARG 38 HG2 HD3 PRO 40 HB2 GLU 41 HB2 PHE 50 HZ ARG 52 QG QD PHE 53 HZ ARG 54 HG2 LEU 55 H HA QB HG QQD LYS 56 H HA QB QG QD QE GLY 57 H QA ARG 58 QB QG TYR 60 QB QR PRO 61 QB QG QD CYS 62 HG PRO 65 QG GLU 67 HB2 HG2 LYS 68 HG2 HD2 HE2 LYS 74 HG2 LEU 76 QD1 SER 81 QB GLU 83 HG2 GLU 85 HB2 GLU 96 HG2 VAL 103 QG1 ARG 104 HD2 GLU 105 HG2 SER 108 HB2 LYS 110 HD2 HE2 LYS 114 QG HD2 HE2 TYR 116 HB2 MET 117 HB2 LYS 121 HG2 HD2 ASP 123 HB2 PRO 124 HG2 HD2 ASP 125 HB2 PHE 127 HB2 QE HZ GLU 129 HB2 HG2 TRP 130 HE3 ASN 131 H HA QB PHE 132 QE HZ GLU 134 HB2 TRP 135 HZ3 LYS 136 HA HB2 HG2 QD HE2 ARG 137 HB2 HIS 139 HD2 LYS 140 HB2 HG2 HD2 HE2 LYS 141 HB2 HG2 HE2 LYS 142 HB2 HG2 QD HE2 PHE 143 QE HZ GLU 145 HB2 LYS 148 HB2 HG2 HD2 HE2 LYS 149 HA QB QG QD QE MET 151 HB2 QE GLU 152 HB2 CYS 153 HB2 HG LYS 154 HB2 HG2 HD2 HE2 LYS 155 HG2 HD2 HE2 LYS 156 HA QB QG QD QE PRO 157 HG2 GLY 161 HA2 ASN 162 HB2 ASP 163 HB2 ASP 164 HA QB ILE 165 H HA HB QG2 QG1 QD1 SER 166 H HA QB HIS 167 H HA QB VAL 168 H HA HB QQG LEU 169 H HA QB HG QQD ARG 170 HA QB QG QD GLU 171 H HG2 ASP 172 HB2 GLN 173 HA QB QG 206 missing chemical shifts, completeness 78.9%. ------------------------------------------------------------ Peak list : c13no Proton list: at5g39720 Chemical shift list "at5g39720.prot" read, 1590 chemical shifts. *** WARNING: Inconsistent heavy atom assignment for peak 628. *** WARNING: Inconsistent heavy atom assignment for peak 897. *** WARNING: Inconsistent heavy atom assignment for peak 1319. *** WARNING: Inconsistent heavy atom assignment for peak 1525. *** WARNING: Inconsistent heavy atom assignment for peak 1771. *** WARNING: Inconsistent heavy atom assignment for peak 1848. *** WARNING: Inconsistent heavy atom assignment for peak 2136. *** WARNING: Assignment of peak 2384 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 2386. *** WARNING: Inconsistent heavy atom assignment for peak 2387. *** WARNING: Inconsistent heavy atom assignment for peak 2390. *** WARNING: Inconsistent heavy atom assignment for peak 2391. *** WARNING: Inconsistent heavy atom assignment for peak 2392. *** WARNING: Assignment of peak 2582 not found in chemical shift list. *** WARNING: Assignment of peak 2584 not found in chemical shift list. *** WARNING: Assignment of peak 2588 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 2706. *** WARNING: Inconsistent heavy atom assignment for peak 2887. *** WARNING: Assignment of peak 3018 not found in chemical shift list. *** WARNING: Assignment of peak 3021 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 3043. *** WARNING: Assignment of peak 3345 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 3527. *** WARNING: Inconsistent heavy atom assignment for peak 3681. *** WARNING: Assignment of peak 3766 not found in chemical shift list. *** WARNING: Assignment of peak 3767 not found in chemical shift list. *** WARNING: Assignment of peak 3768 not found in chemical shift list. *** WARNING: Assignment of peak 3802 not found in chemical shift list. *** WARNING: Assignment of peak 3803 not found in chemical shift list. *** WARNING: Assignment of peak 3804 not found in chemical shift list. *** WARNING: Assignment of peak 3908 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 3952. *** WARNING: Assignment of peak 3992 not found in chemical shift list. *** WARNING: Assignment of peak 3993 not found in chemical shift list. *** WARNING: Assignment of peak 4003 not found in chemical shift list. *** WARNING: Assignment of peak 4004 not found in chemical shift list. *** WARNING: Assignment of peak 4005 not found in chemical shift list. *** WARNING: Assignment of peak 4006 not found in chemical shift list. *** WARNING: Assignment of peak 4007 not found in chemical shift list. *** WARNING: Assignment of peak 4008 not found in chemical shift list. *** WARNING: Assignment of peak 4009 not found in chemical shift list. *** WARNING: Assignment of peak 4010 not found in chemical shift list. *** WARNING: Assignment of peak 4011 not found in chemical shift list. *** WARNING: Assignment of peak 4053 not found in chemical shift list. *** WARNING: Assignment of peak 4054 not found in chemical shift list. *** WARNING: Assignment of peak 4056 not found in chemical shift list. *** WARNING: Assignment of peak 4057 not found in chemical shift list. *** WARNING: Assignment of peak 4059 not found in chemical shift list. *** WARNING: Assignment of peak 4060 not found in chemical shift list. *** WARNING: Assignment of peak 4061 not found in chemical shift list. *** WARNING: Assignment of peak 4062 not found in chemical shift list. *** WARNING: Assignment of peak 4063 not found in chemical shift list. *** WARNING: Assignment of peak 4064 not found in chemical shift list. *** WARNING: Assignment of peak 4066 not found in chemical shift list. *** WARNING: Assignment of peak 4067 not found in chemical shift list. *** WARNING: Assignment of peak 4068 not found in chemical shift list. *** WARNING: Assignment of peak 4069 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 4082. *** WARNING: Inconsistent heavy atom assignment for peak 4112. *** WARNING: Inconsistent heavy atom assignment for peak 4113. *** WARNING: Inconsistent heavy atom assignment for peak 4201. *** WARNING: Inconsistent heavy atom assignment for peak 4202. *** WARNING: Assignment of peak 4322 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 4378. *** WARNING: Inconsistent heavy atom assignment for peak 4379. *** WARNING: Assignment of peak 4389 not found in chemical shift list. Peak list "c13no.peaks" read, 3406 peaks, 2580 assignments. Atom Shift Dev Mean +/- Minimum Maximum HG2 GLU 91 0.205 10.42 2.29 0.20 1.48 2.79 HB2 GLU 94 0.734 5.63 2.03 0.23 0.72 2.90 NE ARG 104 76.896 4.25 84.33 1.75 78.96 89.30 3 shifts outside expected range. Deviations from chemical shift list: Dim Peaks Median Average Maximum RMSD Number Tolerance 1 2597 0.003 0.004 0.688 0.020 19 0.040 2 2817 -0.003 -0.004 0.352 0.015 16 0.030 3 2817 -0.004 -0.024 0.422 0.091 0 0.450 Atom Residue Shift Median Deviation Peaks H PHE 26 7.888 7.893 0.046 3 HB2 PRO 29 2.052 2.068 0.040 9 HD3 PRO 48 4.053 4.060 0.045 11 HG2 GLN 51 1.645 1.645 0.112 9 HB3 GLU 70 1.653 1.656 0.352 9 HB2 MET 77 2.027 1.860 0.167 2 HB3 MET 77 1.918 1.860 0.086 4 HG LEU 84 1.445 1.420 0.049 6 HB2 ASP 88 2.631 2.638 0.332 4 QG1 VAL 90 0.778 0.765 0.044 11 HB2 ASN 93 2.864 2.866 0.105 8 HG3 GLU 96 2.190 2.180 0.054 7 QD1 ILE 102 0.750 0.757 0.040 29 HE3 LYS 110 2.932 2.959 0.044 3 HA TRP 118 4.754 4.752 0.077 3 H PHE 127 7.142 7.141 0.047 4 HG3 LYS 136 1.213 1.268 0.055 1 HE1 HIS 139 7.102 7.790 0.688 1 HG2 GLU 145 2.332 2.255 0.086 4 HB2 PHE 147 2.965 2.862 0.208 2 QD PHE 147 6.961 6.971 0.337 6 HE3 LYS 148 3.013 2.992 0.041 2 22 shifts with spread larger than tolerance. Peak Dim Deviation Atom Residue 112 1 -0.058 HB3 MET 77 285 1 0.040 QD1 ILE 102 730 1 0.045 HD3 PRO 48 922 2 -0.077 HA TRP 118 948 1 0.047 H PHE 127 994 1 0.055 HG3 LYS 136 1217 2 -0.041 HE3 LYS 148 1790 1 -0.058 HB3 MET 77 1790 2 -0.058 HB3 MET 77 2162 1 0.112 HG2 GLN 51 2298 2 0.332 HB2 ASP 88 2900 1 -0.044 QG1 VAL 90 3018 1 0.688 HE1 HIS 139 3053 1 0.040 HB2 PRO 29 3351 1 0.337 QD PHE 147 3675 2 -0.049 HG LEU 84 3729 1 0.044 HE3 LYS 110 3890 2 -0.167 HB2 MET 77 3909 1 0.046 H PHE 26 3964 2 -0.033 HA ASP 125 3965 2 -0.033 HA ASP 125 4093 2 -0.208 HB2 PHE 147 4104 1 0.105 HB2 ASN 93 4104 2 0.097 HB2 ASN 93 4166 1 -0.047 HG3 GLU 96 4306 2 -0.077 HG2 GLU 145 4307 2 -0.077 HG2 GLU 145 4308 1 -0.086 HG2 GLU 145 4308 2 -0.077 HG2 GLU 145 4311 1 -0.054 HG3 GLU 96 4314 1 -0.047 HG3 GLU 96 4412 2 0.352 HB3 GLU 70 4418 1 0.041 HB3 GLU 70 4437 2 0.086 HB3 MET 77 4438 2 -0.167 HB2 MET 77 35 deviations larger than tolerance. ------------------------------------------------------------ Peak list : n15no Proton list: at5g39720 Chemical shift list "at5g39720.prot" read, 1590 chemical shifts. *** WARNING: Inconsistent heavy atom assignment for peak 139. *** WARNING: Inconsistent heavy atom assignment for peak 202. *** WARNING: Inconsistent heavy atom assignment for peak 557. *** WARNING: Inconsistent heavy atom assignment for peak 594. *** WARNING: Inconsistent heavy atom assignment for peak 931. *** WARNING: Inconsistent heavy atom assignment for peak 988. *** WARNING: Inconsistent heavy atom assignment for peak 1010. *** WARNING: Inconsistent heavy atom assignment for peak 1068. *** WARNING: Inconsistent heavy atom assignment for peak 1070. *** WARNING: Assignment of peak 1093 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 1432. *** WARNING: Inconsistent heavy atom assignment for peak 1470. *** WARNING: Inconsistent heavy atom assignment for peak 1536. *** WARNING: Inconsistent heavy atom assignment for peak 1610. *** WARNING: Inconsistent heavy atom assignment for peak 1644. *** WARNING: Inconsistent heavy atom assignment for peak 1774. *** WARNING: Inconsistent heavy atom assignment for peak 1862. *** WARNING: Assignment of peak 1892 not found in chemical shift list. *** WARNING: Assignment of peak 1893 not found in chemical shift list. *** WARNING: Assignment of peak 1900 not found in chemical shift list. *** WARNING: Assignment of peak 2051 not found in chemical shift list. *** WARNING: Assignment of peak 2073 not found in chemical shift list. *** WARNING: Assignment of peak 2074 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 2129. *** WARNING: Inconsistent heavy atom assignment for peak 2154. *** WARNING: Assignment of peak 2157 not found in chemical shift list. Peak list "n15no.peaks" read, 1846 peaks, 1362 assignments. Deviations from chemical shift list: Dim Peaks Median Average Maximum RMSD Number Tolerance 1 1377 0.005 0.004 2.126 0.060 14 0.040 2 1462 0.000 -0.001 2.127 0.056 2 0.030 3 1462 0.005 0.250 41.410 3.274 12 0.450 Atom Residue Shift Median Deviation Peaks HB2 PRO 29 2.052 2.099 0.047 1 QG1 VAL 43 1.002 0.992 0.048 5 HB2 GLN 51 1.756 1.661 0.095 1 HG2 GLN 51 1.645 1.713 0.122 4 N TYR 60 124.383 124.383 8.236 8 H TYR 60 8.915 8.906 2.127 10 N VAL 71 120.671 120.605 12.472 13 HB2 ASP 88 2.631 2.812 0.353 2 HB3 ASP 88 2.964 2.817 0.314 2 NE ARG 104 76.896 118.306 41.410 9 H PHE 127 7.142 7.191 0.049 1 HG3 LYS 136 1.213 1.269 0.056 1 HA LYS 140 3.304 3.340 0.045 3 HA LYS 142 4.218 4.260 0.043 2 N PHE 147 122.988 123.057 3.251 15 H PHE 147 8.888 8.889 0.208 16 HB3 PHE 147 2.867 2.911 0.044 1 17 shifts with spread larger than tolerance. Peak Dim Deviation Atom Residue 416 1 0.047 HB2 PRO 29 810 1 0.044 HB3 PHE 147 1032 1 -2.126 H TYR 60 1032 2 -2.127 H TYR 60 1032 3 -8.236 N TYR 60 1128 1 0.353 HB2 ASP 88 1133 1 -0.314 HB3 ASP 88 1170 1 0.122 HG2 GLN 51 1723 3 41.410 NE ARG 104 1724 3 41.410 NE ARG 104 1725 3 41.410 NE ARG 104 1726 3 41.410 NE ARG 104 1727 3 41.410 NE ARG 104 1744 3 41.410 NE ARG 104 1745 3 41.410 NE ARG 104 1746 3 41.410 NE ARG 104 1853 1 -0.095 HB2 GLN 51 1854 1 0.122 HG2 GLN 51 1909 1 0.049 H PHE 127 1991 2 -0.208 H PHE 147 1991 3 -3.251 N PHE 147 2047 1 -0.048 QG1 VAL 43 2049 3 41.410 NE ARG 104 2110 1 0.043 HA LYS 142 2113 1 0.045 HA LYS 140 2114 1 0.040 HA LYS 142 2117 1 0.056 HG3 LYS 136 2154 3 -12.472 N VAL 71 28 deviations larger than tolerance. ------------------------------------------------------------ Peak list : c13ar Proton list: at5g39720 Chemical shift list "at5g39720.prot" read, 1590 chemical shifts. *** WARNING: Inconsistent heavy atom assignment for peak 14. *** WARNING: Inconsistent heavy atom assignment for peak 16. *** WARNING: Assignment of peak 46 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 107. *** WARNING: Inconsistent heavy atom assignment for peak 156. *** WARNING: Inconsistent heavy atom assignment for peak 158. *** WARNING: Assignment of peak 159 not found in chemical shift list. *** WARNING: Assignment of peak 161 not found in chemical shift list. *** WARNING: Assignment of peak 165 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 248. *** WARNING: Inconsistent heavy atom assignment for peak 304. *** WARNING: Inconsistent heavy atom assignment for peak 387. *** WARNING: Inconsistent heavy atom assignment for peak 481. *** WARNING: Inconsistent heavy atom assignment for peak 482. *** WARNING: Inconsistent heavy atom assignment for peak 483. *** WARNING: Inconsistent heavy atom assignment for peak 485. *** WARNING: Inconsistent heavy atom assignment for peak 489. *** WARNING: Inconsistent heavy atom assignment for peak 503. *** WARNING: Inconsistent heavy atom assignment for peak 506. *** WARNING: Inconsistent heavy atom assignment for peak 519. *** WARNING: Inconsistent heavy atom assignment for peak 549. *** WARNING: Inconsistent heavy atom assignment for peak 550. *** WARNING: Inconsistent heavy atom assignment for peak 683. *** WARNING: Inconsistent heavy atom assignment for peak 713. *** WARNING: Assignment of peak 728 not found in chemical shift list. *** WARNING: Assignment of peak 747 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 757. *** WARNING: Inconsistent heavy atom assignment for peak 760. *** WARNING: Inconsistent heavy atom assignment for peak 774. *** WARNING: Assignment of peak 797 not found in chemical shift list. *** WARNING: Assignment of peak 798 not found in chemical shift list. *** WARNING: Assignment of peak 799 not found in chemical shift list. *** WARNING: Assignment of peak 800 not found in chemical shift list. *** WARNING: Assignment of peak 801 not found in chemical shift list. *** WARNING: Assignment of peak 802 not found in chemical shift list. *** WARNING: Assignment of peak 803 not found in chemical shift list. *** WARNING: Assignment of peak 804 not found in chemical shift list. *** WARNING: Assignment of peak 805 not found in chemical shift list. Peak list "c13ar.peaks" read, 575 peaks, 226 assignments. Deviations from chemical shift list: Dim Peaks Median Average Maximum RMSD Number Tolerance 1 233 0.005 0.004 0.079 0.015 2 0.040 2 266 -0.006 -0.006 0.019 0.008 0 0.030 3 266 0.000 0.001 0.120 0.011 0 0.450 Atom Residue Shift Median Deviation Peaks HA TRP 118 4.754 4.675 0.079 1 HB3 PHE 147 2.867 2.911 0.044 1 2 shifts with spread larger than tolerance. Peak Dim Deviation Atom Residue 307 1 -0.079 HA TRP 118 743 1 0.044 HB3 PHE 147 2 deviations larger than tolerance. Chemical shift list "at5g39720.prot" read, 1590 chemical shifts. *** WARNING: Inconsistent heavy atom assignment for peak 628. *** WARNING: Inconsistent heavy atom assignment for peak 897. *** WARNING: Inconsistent heavy atom assignment for peak 1319. *** WARNING: Inconsistent heavy atom assignment for peak 1525. *** WARNING: Inconsistent heavy atom assignment for peak 1771. *** WARNING: Inconsistent heavy atom assignment for peak 1848. *** WARNING: Inconsistent heavy atom assignment for peak 2136. *** WARNING: Assignment of peak 2384 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 2386. *** WARNING: Inconsistent heavy atom assignment for peak 2387. *** WARNING: Inconsistent heavy atom assignment for peak 2390. *** WARNING: Inconsistent heavy atom assignment for peak 2391. *** WARNING: Inconsistent heavy atom assignment for peak 2392. *** WARNING: Assignment of peak 2582 not found in chemical shift list. *** WARNING: Assignment of peak 2584 not found in chemical shift list. *** WARNING: Assignment of peak 2588 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 2706. *** WARNING: Inconsistent heavy atom assignment for peak 2887. *** WARNING: Assignment of peak 3018 not found in chemical shift list. *** WARNING: Assignment of peak 3021 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 3043. *** WARNING: Assignment of peak 3345 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 3527. *** WARNING: Inconsistent heavy atom assignment for peak 3681. *** WARNING: Assignment of peak 3766 not found in chemical shift list. *** WARNING: Assignment of peak 3767 not found in chemical shift list. *** WARNING: Assignment of peak 3768 not found in chemical shift list. *** WARNING: Assignment of peak 3802 not found in chemical shift list. *** WARNING: Assignment of peak 3803 not found in chemical shift list. *** WARNING: Assignment of peak 3804 not found in chemical shift list. *** WARNING: Assignment of peak 3908 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 3952. *** WARNING: Assignment of peak 3992 not found in chemical shift list. *** WARNING: Assignment of peak 3993 not found in chemical shift list. *** WARNING: Assignment of peak 4003 not found in chemical shift list. *** WARNING: Assignment of peak 4004 not found in chemical shift list. *** WARNING: Assignment of peak 4005 not found in chemical shift list. *** WARNING: Assignment of peak 4006 not found in chemical shift list. *** WARNING: Assignment of peak 4007 not found in chemical shift list. *** WARNING: Assignment of peak 4008 not found in chemical shift list. *** WARNING: Assignment of peak 4009 not found in chemical shift list. *** WARNING: Assignment of peak 4010 not found in chemical shift list. *** WARNING: Assignment of peak 4011 not found in chemical shift list. *** WARNING: Assignment of peak 4053 not found in chemical shift list. *** WARNING: Assignment of peak 4054 not found in chemical shift list. *** WARNING: Assignment of peak 4056 not found in chemical shift list. *** WARNING: Assignment of peak 4057 not found in chemical shift list. *** WARNING: Assignment of peak 4059 not found in chemical shift list. *** WARNING: Assignment of peak 4060 not found in chemical shift list. *** WARNING: Assignment of peak 4061 not found in chemical shift list. *** WARNING: Assignment of peak 4062 not found in chemical shift list. *** WARNING: Assignment of peak 4063 not found in chemical shift list. *** WARNING: Assignment of peak 4064 not found in chemical shift list. *** WARNING: Assignment of peak 4066 not found in chemical shift list. *** WARNING: Assignment of peak 4067 not found in chemical shift list. *** WARNING: Assignment of peak 4068 not found in chemical shift list. *** WARNING: Assignment of peak 4069 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 4082. *** WARNING: Inconsistent heavy atom assignment for peak 4112. *** WARNING: Inconsistent heavy atom assignment for peak 4113. *** WARNING: Inconsistent heavy atom assignment for peak 4201. *** WARNING: Inconsistent heavy atom assignment for peak 4202. *** WARNING: Assignment of peak 4322 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 4378. *** WARNING: Inconsistent heavy atom assignment for peak 4379. *** WARNING: Assignment of peak 4389 not found in chemical shift list. Peak list "c13no.peaks" read, 3406 peaks, 2580 assignments. 3406 of 3406 peaks, 3406 of 3406 assignments selected. Volume of 3406 peaks set. Calibration constant for peak list 1: 1.00E+07 Upper limit set for 3406 peaks. Distance bounds: -2.99 A: 447 13.1% 3.00-3.99 A: 1168 34.3% 4.00-4.99 A: 1474 43.3% 5.00-5.99 A: 316 9.3% 6.00- A: 0 0.0% All: 3406 100.0% Chemical shift list "at5g39720.prot" read, 1590 chemical shifts. *** WARNING: Inconsistent heavy atom assignment for peak 139. *** WARNING: Inconsistent heavy atom assignment for peak 202. *** WARNING: Inconsistent heavy atom assignment for peak 557. *** WARNING: Inconsistent heavy atom assignment for peak 594. *** WARNING: Inconsistent heavy atom assignment for peak 931. *** WARNING: Inconsistent heavy atom assignment for peak 988. *** WARNING: Inconsistent heavy atom assignment for peak 1010. *** WARNING: Inconsistent heavy atom assignment for peak 1068. *** WARNING: Inconsistent heavy atom assignment for peak 1070. *** WARNING: Assignment of peak 1093 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 1432. *** WARNING: Inconsistent heavy atom assignment for peak 1470. *** WARNING: Inconsistent heavy atom assignment for peak 1536. *** WARNING: Inconsistent heavy atom assignment for peak 1610. *** WARNING: Inconsistent heavy atom assignment for peak 1644. *** WARNING: Inconsistent heavy atom assignment for peak 1774. *** WARNING: Inconsistent heavy atom assignment for peak 1862. *** WARNING: Assignment of peak 1892 not found in chemical shift list. *** WARNING: Assignment of peak 1893 not found in chemical shift list. *** WARNING: Assignment of peak 1900 not found in chemical shift list. *** WARNING: Assignment of peak 2051 not found in chemical shift list. *** WARNING: Assignment of peak 2073 not found in chemical shift list. *** WARNING: Assignment of peak 2074 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 2129. *** WARNING: Inconsistent heavy atom assignment for peak 2154. *** WARNING: Assignment of peak 2157 not found in chemical shift list. Peak list "n15no.peaks" read, 1846 peaks, 1362 assignments. 1846 of 5252 peaks, 1846 of 5252 assignments selected. Volume of 1846 peaks set. Calibration constant for peak list 2: 8.00E+06 Upper limit set for 1846 peaks. Distance bounds: -2.99 A: 166 9.0% 3.00-3.99 A: 649 35.2% 4.00-4.99 A: 855 46.3% 5.00-5.99 A: 174 9.4% 6.00- A: 0 0.0% All: 1846 100.0% Chemical shift list "at5g39720.prot" read, 1590 chemical shifts. *** WARNING: Inconsistent heavy atom assignment for peak 14. *** WARNING: Inconsistent heavy atom assignment for peak 16. *** WARNING: Assignment of peak 46 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 107. *** WARNING: Inconsistent heavy atom assignment for peak 156. *** WARNING: Inconsistent heavy atom assignment for peak 158. *** WARNING: Assignment of peak 159 not found in chemical shift list. *** WARNING: Assignment of peak 161 not found in chemical shift list. *** WARNING: Assignment of peak 165 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 248. *** WARNING: Inconsistent heavy atom assignment for peak 304. *** WARNING: Inconsistent heavy atom assignment for peak 387. *** WARNING: Inconsistent heavy atom assignment for peak 481. *** WARNING: Inconsistent heavy atom assignment for peak 482. *** WARNING: Inconsistent heavy atom assignment for peak 483. *** WARNING: Inconsistent heavy atom assignment for peak 485. *** WARNING: Inconsistent heavy atom assignment for peak 489. *** WARNING: Inconsistent heavy atom assignment for peak 503. *** WARNING: Inconsistent heavy atom assignment for peak 506. *** WARNING: Inconsistent heavy atom assignment for peak 519. *** WARNING: Inconsistent heavy atom assignment for peak 549. *** WARNING: Inconsistent heavy atom assignment for peak 550. *** WARNING: Inconsistent heavy atom assignment for peak 683. *** WARNING: Inconsistent heavy atom assignment for peak 713. *** WARNING: Assignment of peak 728 not found in chemical shift list. *** WARNING: Assignment of peak 747 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 757. *** WARNING: Inconsistent heavy atom assignment for peak 760. *** WARNING: Inconsistent heavy atom assignment for peak 774. *** WARNING: Assignment of peak 797 not found in chemical shift list. *** WARNING: Assignment of peak 798 not found in chemical shift list. *** WARNING: Assignment of peak 799 not found in chemical shift list. *** WARNING: Assignment of peak 800 not found in chemical shift list. *** WARNING: Assignment of peak 801 not found in chemical shift list. *** WARNING: Assignment of peak 802 not found in chemical shift list. *** WARNING: Assignment of peak 803 not found in chemical shift list. *** WARNING: Assignment of peak 804 not found in chemical shift list. *** WARNING: Assignment of peak 805 not found in chemical shift list. Peak list "c13ar.peaks" read, 575 peaks, 226 assignments. 575 of 5827 peaks, 575 of 5827 assignments selected. Volume of 575 peaks set. Calibration constant for peak list 3: 4.70E+06 Upper limit set for 575 peaks. Distance bounds: -2.99 A: 57 9.9% 3.00-3.99 A: 180 31.3% 4.00-4.99 A: 313 54.4% 5.00-5.99 A: 25 4.3% 6.00- A: 0 0.0% All: 575 100.0% 5827 of 5827 peaks, 5827 of 5827 assignments selected. 3574 upper limits added, 3/36 at lower/upper bound, average 4.12 A. Distance constraint file "at5g39720-in.upl" written, 3574 upper limits, 3574 assignments. Number of modified constraints: 1835 Distance constraint file "at5g39720.upl" written, 1835 upper limits, 1835 assignments. Sequence file "at5g39720.seq" read, 173 residues. Distance constraint file "at5g39720.upl" read, 1835 upper limits, 1835 assignments. Angle constraint file "at5g39720.aco" read, 199 constraints for 199 angles. 100 structures selected. 100 random structures created (seed 5671). Structure annealed in 164 s, f = 37.0051. Structure annealed in 180 s, f = 627.780. Structure annealed in 164 s, f = 30.7225. Structure annealed in 166 s, f = 17.4938. Structure annealed in 162 s, f = 16.8677. Structure annealed in 164 s, f = 76.3906. Structure annealed in 162 s, f = 19.6535. Structure annealed in 183 s, f = 754.211. Structure annealed in 160 s, f = 82.6064. Structure annealed in 166 s, f = 53.9516. Structure annealed in 156 s, f = 18.7663. Structure annealed in 159 s, f = 33.9409. Structure annealed in 152 s, f = 24.7995. Structure annealed in 161 s, f = 27.0695. Structure annealed in 159 s, f = 43.0068. Structure annealed in 157 s, f = 27.3278. Structure annealed in 162 s, f = 22.3554. Structure annealed in 160 s, f = 24.9595. Structure annealed in 162 s, f = 40.2035. Structure annealed in 162 s, f = 25.4704. Structure annealed in 181 s, f = 502.789. Structure annealed in 162 s, f = 42.7321. Structure annealed in 161 s, f = 26.4978. Structure annealed in 162 s, f = 36.8630. Structure annealed in 164 s, f = 49.8424. Structure annealed in 151 s, f = 19.4496. Structure annealed in 159 s, f = 30.8384. Structure annealed in 158 s, f = 18.0213. Structure annealed in 159 s, f = 19.5218. Structure annealed in 177 s, f = 416.822. Structure annealed in 164 s, f = 30.3510. Structure annealed in 159 s, f = 21.6344. Structure annealed in 156 s, f = 22.2945. Structure annealed in 159 s, f = 32.0430. Structure annealed in 161 s, f = 43.6889. Structure annealed in 160 s, f = 26.1465. Structure annealed in 154 s, f = 17.4537. Structure annealed in 161 s, f = 24.3272. Structure annealed in 158 s, f = 37.6496. Structure annealed in 161 s, f = 21.3768. Structure annealed in 158 s, f = 20.5540. Structure annealed in 156 s, f = 19.0857. Structure annealed in 162 s, f = 36.8440. Structure annealed in 161 s, f = 39.8218. Structure annealed in 161 s, f = 27.8061. Structure annealed in 164 s, f = 21.0471. Structure annealed in 179 s, f = 579.636. Structure annealed in 160 s, f = 16.5770. Structure annealed in 160 s, f = 22.2059. Structure annealed in 161 s, f = 26.8425. Structure annealed in 158 s, f = 16.6448. Structure annealed in 154 s, f = 22.7349. Structure annealed in 162 s, f = 44.2109. Structure annealed in 161 s, f = 16.1539. Structure annealed in 162 s, f = 36.6791. Structure annealed in 163 s, f = 42.1555. Structure annealed in 159 s, f = 25.8308. Structure annealed in 164 s, f = 33.4747. Structure annealed in 154 s, f = 21.4024. Structure annealed in 154 s, f = 29.4180. Structure annealed in 163 s, f = 33.2505. Structure annealed in 158 s, f = 21.1188. Structure annealed in 160 s, f = 36.0185. Structure annealed in 158 s, f = 29.4542. Structure annealed in 160 s, f = 86.6832. Structure annealed in 185 s, f = 586.173. Structure annealed in 166 s, f = 25.5847. Structure annealed in 161 s, f = 27.7151. Structure annealed in 159 s, f = 21.9427. Structure annealed in 157 s, f = 20.8580. Structure annealed in 163 s, f = 29.0716. Structure annealed in 166 s, f = 23.1006. Structure annealed in 168 s, f = 27.9104. Structure annealed in 164 s, f = 42.3602. Structure annealed in 158 s, f = 19.6851. Structure annealed in 166 s, f = 180.803. Structure annealed in 157 s, f = 27.6132. Structure annealed in 161 s, f = 20.5950. Structure annealed in 165 s, f = 96.0658. Structure annealed in 162 s, f = 31.0736. Structure annealed in 171 s, f = 35.4134. Structure annealed in 181 s, f = 567.241. Structure annealed in 161 s, f = 20.0144. Structure annealed in 163 s, f = 34.7904. Structure annealed in 155 s, f = 24.8490. Structure annealed in 160 s, f = 29.3376. Structure annealed in 156 s, f = 18.8511. Structure annealed in 159 s, f = 16.6358. Structure annealed in 160 s, f = 18.9607. Structure annealed in 164 s, f = 43.8409. Structure annealed in 165 s, f = 23.4104. Structure annealed in 155 s, f = 27.0157. Structure annealed in 160 s, f = 61.7504. Structure annealed in 160 s, f = 42.2726. Structure annealed in 160 s, f = 36.5610. Structure annealed in 161 s, f = 24.7051. Structure annealed in 162 s, f = 30.4512. Structure annealed in 160 s, f = 25.8361. Structure annealed in 182 s, f = 628.621. Structure annealed in 168 s, f = 218.690. 100 structures finished in 4097 s (40 s/structure). Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 16.15 59 0.0419 0.71 9 23.1 0.41 8 2.4060 20.96 2 16.58 63 0.0429 0.70 11 24.1 0.34 7 2.1546 15.36 3 16.64 62 0.0408 0.70 14 23.0 0.38 11 2.8261 19.72 4 16.64 58 0.0419 0.74 11 24.4 0.37 7 2.5427 19.94 5 16.87 63 0.0429 0.69 8 24.8 0.36 12 2.4339 15.39 6 17.45 59 0.0413 0.73 19 24.8 0.46 8 2.3460 17.64 7 17.49 65 0.0428 0.69 12 24.6 0.39 12 2.5020 16.28 8 18.02 71 0.0432 0.67 12 25.4 0.38 13 2.6288 20.19 9 18.77 63 0.0443 0.82 17 25.7 0.41 9 2.6142 21.56 10 18.85 64 0.0443 1.07 13 26.8 0.45 14 2.4564 15.42 11 18.96 62 0.0407 0.59 24 28.1 0.48 13 2.7321 13.16 12 19.09 67 0.0437 0.71 16 26.2 0.59 12 2.4774 17.85 13 19.45 70 0.0439 0.68 19 26.8 0.59 11 2.5972 19.64 14 19.52 64 0.0443 0.69 16 28.0 0.43 10 2.7028 22.64 15 19.65 65 0.0418 0.71 25 30.1 0.46 13 2.5260 10.69 16 19.69 64 0.0432 1.04 21 28.1 0.56 12 2.6088 20.90 17 20.01 66 0.0438 0.72 20 26.1 0.47 11 2.7285 17.64 18 20.55 77 0.0472 0.75 15 24.6 0.30 12 3.2004 21.58 19 20.59 73 0.0451 0.67 18 30.2 0.42 10 2.5736 21.69 20 20.86 77 0.0462 0.70 15 29.3 0.38 11 2.8805 20.46 Ave 18.59 66 0.0433 0.74 16 26.2 0.43 11 2.5969 18.44 +/- 1.46 5 0.0016 0.11 5 2.1 0.08 2 0.2143 3.12 Min 16.15 58 0.0407 0.59 8 23.0 0.30 7 2.1546 10.69 Max 20.86 77 0.0472 1.07 25 30.2 0.59 14 3.2004 22.64 Cut 0.20 0.20 5.00 Overview file "at5g39720.ovw" written. PDB coordinate file "at5g39720.pdb" written, 20 conformers. Struct fav add gen dis ------ --- --- --- --- 1 114 33 5 1 (GLU 70) 2 113 38 2 0 3 117 31 4 1 (LYS 156) 4 115 34 3 1 (ASP 13) 5 113 35 4 1 (GLN 160) 6 108 40 3 2 (LYS 56, GLU 70) 7 114 35 2 2 (ARG 58, GLU 70) 8 116 33 3 1 (ASP 13) 9 115 32 4 2 (SER 14, LYS 156) 10 112 33 7 1 (HIS 7) 11 112 33 7 1 (PHE 127) 12 119 29 4 1 (ASP 37) 13 116 29 6 2 (ASP 37, LYS 156) 14 116 31 6 0 15 115 36 2 0 16 111 35 6 1 (ASP 37) 17 108 30 14 1 (GLN 158) 18 110 37 6 0 19 104 39 10 0 20 111 34 6 2 (GLU 70, PHE 127) all 73.8% 22.1% 3.4% 0.7% Postscript file "at5g39720.rama" written.