___________________________________________________________________ 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, 3389 peaks, 2565 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 2581 0.003 0.004 0.688 0.021 19 0.040 2 2799 -0.003 -0.004 0.352 0.014 14 0.030 3 2799 -0.004 -0.024 0.422 0.092 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 HB3 MET 77 1.918 1.860 0.058 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 7.142 0.047 5 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 21 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 -0.058 HB3 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 33 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, 3389 peaks, 2565 assignments. 3389 of 3389 peaks, 3389 of 3389 assignments selected. Volume of 3389 peaks set. Calibration constant for peak list 1: 1.00E+07 Upper limit set for 3389 peaks. Distance bounds: -2.99 A: 446 13.2% 3.00-3.99 A: 1163 34.3% 4.00-4.99 A: 1463 43.2% 5.00-5.99 A: 316 9.3% 6.00- A: 0 0.0% All: 3389 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 5235 peaks, 1846 of 5235 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 5810 peaks, 575 of 5810 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% 5810 of 5810 peaks, 5810 of 5810 assignments selected. 3561 upper limits added, 3/38 at lower/upper bound, average 4.12 A. Distance constraint file "at5g39720-in.upl" written, 3561 upper limits, 3561 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 97 s, f = 32.2006. Structure annealed in 89 s, f = 27.2129. Structure annealed in 102 s, f = 371.159. Structure annealed in 103 s, f = 535.406. Structure annealed in 93 s, f = 32.0724. Structure annealed in 90 s, f = 27.5155. Structure annealed in 97 s, f = 25.9189. Structure annealed in 103 s, f = 184.857. Structure annealed in 91 s, f = 41.1984. Structure annealed in 94 s, f = 36.6512. Structure annealed in 91 s, f = 40.6755. Structure annealed in 95 s, f = 20.2679. Structure annealed in 93 s, f = 32.2726. Structure annealed in 93 s, f = 15.9254. Structure annealed in 92 s, f = 37.8417. Structure annealed in 96 s, f = 24.7270. Structure annealed in 96 s, f = 33.6290. Structure annealed in 92 s, f = 25.8511. Structure annealed in 89 s, f = 27.1724. Structure annealed in 101 s, f = 263.466. Structure annealed in 97 s, f = 136.398. Structure annealed in 94 s, f = 30.1020. Structure annealed in 104 s, f = 446.818. Structure annealed in 92 s, f = 24.0312. Structure annealed in 95 s, f = 40.5678. Structure annealed in 91 s, f = 47.7592. Structure annealed in 97 s, f = 30.1418. Structure annealed in 97 s, f = 30.6446. Structure annealed in 94 s, f = 20.5386. Structure annealed in 91 s, f = 48.7193. Structure annealed in 97 s, f = 245.748. Structure annealed in 97 s, f = 407.824. Structure annealed in 94 s, f = 21.2550. Structure annealed in 98 s, f = 34.0298. Structure annealed in 99 s, f = 55.4666. Structure annealed in 92 s, f = 34.9527. Structure annealed in 97 s, f = 17.1649. Structure annealed in 94 s, f = 23.4804. Structure annealed in 94 s, f = 107.713. Structure annealed in 98 s, f = 32.7813. Structure annealed in 93 s, f = 33.8556. Structure annealed in 99 s, f = 36.5988. Structure annealed in 96 s, f = 18.6403. Structure annealed in 93 s, f = 23.8092. Structure annealed in 93 s, f = 21.0859. Structure annealed in 94 s, f = 54.6029. Structure annealed in 91 s, f = 30.3221. Structure annealed in 97 s, f = 24.9214. Structure annealed in 93 s, f = 24.4771. Structure annealed in 95 s, f = 24.3840. Structure annealed in 96 s, f = 56.2850. Structure annealed in 95 s, f = 27.7810. Structure annealed in 90 s, f = 36.7700. Structure annealed in 96 s, f = 180.303. Structure annealed in 95 s, f = 28.0017. Structure annealed in 91 s, f = 20.2646. Structure annealed in 98 s, f = 68.2836. Structure annealed in 89 s, f = 16.7938. Structure annealed in 89 s, f = 35.4691. Structure annealed in 90 s, f = 19.2798. Structure annealed in 104 s, f = 164.131. Structure annealed in 96 s, f = 30.1965. Structure annealed in 91 s, f = 35.0358. Structure annealed in 93 s, f = 17.5898. Structure annealed in 105 s, f = 487.278. Structure annealed in 88 s, f = 24.8993. Structure annealed in 97 s, f = 15.9223. Structure annealed in 98 s, f = 34.4520. Structure annealed in 96 s, f = 17.4889. Structure annealed in 99 s, f = 25.2177. Structure annealed in 102 s, f = 52.9011. Structure annealed in 96 s, f = 48.0253. Structure annealed in 96 s, f = 29.5443. Structure annealed in 98 s, f = 29.6349. Structure annealed in 99 s, f = 33.2181. Structure annealed in 99 s, f = 44.5411. Structure annealed in 90 s, f = 17.7319. Structure annealed in 93 s, f = 40.8112. Structure annealed in 97 s, f = 17.4891. Structure annealed in 94 s, f = 16.6653. Structure annealed in 91 s, f = 29.0625. Structure annealed in 90 s, f = 26.8524. Structure annealed in 95 s, f = 39.0019. Structure annealed in 97 s, f = 45.2086. Structure annealed in 94 s, f = 24.1992. Structure annealed in 94 s, f = 57.2187. Structure annealed in 91 s, f = 35.8318. Structure annealed in 98 s, f = 57.1681. Structure annealed in 94 s, f = 50.4378. Structure annealed in 93 s, f = 34.8825. Structure annealed in 94 s, f = 33.3827. Structure annealed in 98 s, f = 22.2126. Structure annealed in 98 s, f = 52.7445. Structure annealed in 95 s, f = 37.1425. Structure annealed in 99 s, f = 70.8578. Structure annealed in 97 s, f = 43.1111. Structure annealed in 105 s, f = 600.149. Structure annealed in 94 s, f = 31.7510. Structure annealed in 97 s, f = 25.4490. Structure annealed in 97 s, f = 53.4261. 100 structures finished in 4822 s (48 s/structure). Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 15.92 55 0.0399 0.58 15 23.9 0.31 15 2.7369 17.20 2 15.93 61 0.0392 0.58 12 24.2 0.32 10 2.7322 25.75 3 16.67 63 0.0398 0.63 14 26.0 0.40 7 2.5591 25.18 4 16.79 56 0.0388 0.60 13 26.7 0.52 9 2.7397 22.02 5 17.16 58 0.0397 0.60 19 27.5 0.46 11 2.6069 19.50 6 17.49 59 0.0405 0.64 16 26.4 0.50 7 2.6129 19.74 7 17.49 68 0.0411 0.59 17 27.6 0.39 14 2.4707 10.60 8 17.59 61 0.0398 0.77 17 27.6 0.60 13 2.6198 18.04 9 17.73 69 0.0428 0.62 13 25.5 0.32 12 2.7095 21.02 10 18.64 72 0.0429 0.60 17 26.8 0.34 16 2.7786 19.07 11 19.28 71 0.0441 1.18 15 28.1 0.36 10 2.6704 23.29 12 20.26 71 0.0441 0.61 17 29.9 0.51 9 2.6911 21.10 13 20.27 66 0.0451 1.10 16 29.3 0.43 9 2.6417 23.27 14 20.54 70 0.0443 0.61 20 31.1 0.42 15 2.4175 10.63 15 21.09 70 0.0442 0.75 19 30.7 0.48 10 2.7881 24.14 16 21.26 77 0.0483 1.03 13 29.3 0.43 12 2.3502 9.85 17 22.21 77 0.0439 0.71 26 34.2 0.41 11 2.8687 19.05 18 23.48 97 0.0506 0.91 15 28.9 0.36 15 3.0910 24.29 19 23.81 77 0.0480 0.66 23 34.6 0.48 13 2.7536 19.94 20 24.03 71 0.0462 1.11 22 34.2 0.49 17 3.3812 18.67 Ave 19.38 68 0.0432 0.74 17 28.6 0.43 12 2.7110 19.62 +/- 2.57 9 0.0033 0.20 4 3.0 0.08 3 0.2197 4.56 Min 15.92 55 0.0388 0.58 12 23.9 0.31 7 2.3502 9.85 Max 24.03 97 0.0506 1.18 26 34.6 0.60 17 3.3812 25.75 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 ------ --- --- --- --- 1 111 34 6 2 (GLU 70, PHE 127) 2 114 34 5 0 3 115 33 5 0 4 115 30 7 1 (TYR 23) 5 113 35 5 0 6 112 35 3 3 (ASP 13, ASP 37, ARG 58) 7 116 32 4 1 (PHE 127) 8 116 31 4 2 (ASP 37, PHE 127) 9 110 37 5 1 (HIS 7) 10 113 32 6 2 (LYS 56, VAL 168) 11 114 32 5 2 (GLU 70, PHE 127) 12 116 26 11 0 13 110 30 12 1 (GLU 70) 14 113 34 5 1 (PHE 127) 15 108 33 9 3 (ASP 13, ARG 58, GLU 70) 16 107 38 7 1 (LEU 55) 17 109 35 9 0 18 108 35 7 3 (ASP 13, GLU 70, LYS 156) 19 106 38 5 4 (ASP 37, ARG 58, PHE 127, LYS 156) 20 107 37 6 3 (ASP 37, PHE 127, GLN 160) all 73.0% 21.9% 4.1% 1.0% Postscript file "at5g39720.rama" written.