___________________________________________________________________ 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, 1579 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 QE 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 MET 77 QE 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 MET 111 QE LYS 114 QG HD2 HE2 TYR 116 HB2 MET 117 HB2 QE LYS 121 HG2 HD2 ASP 123 HB2 PRO 124 HG2 HD2 ASP 125 HB2 MET 126 QE 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 211 missing chemical shifts, completeness 78.4%. ------------------------------------------------------------ Peak list : c13no Proton list: at5g39720 Chemical shift list "at5g39720.prot" read, 1579 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: 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 3846 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 3846. *** WARNING: Assignment of peak 3850 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 3850. *** WARNING: Assignment of peak 3854 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 3854. *** 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 4109. *** 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: Inconsistent heavy atom assignment for peak 4264. *** WARNING: Inconsistent heavy atom assignment for peak 4265. Peak list "c13no.peaks" read, 3310 peaks, 2475 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 2494 0.003 0.006 5.416 0.110 15 0.040 2 2703 -0.003 -0.007 5.390 0.104 14 0.030 3 2703 -0.002 -1.103 947.489 31.599 4 0.450 Atom Residue Shift Median Deviation Peaks H PHE 26 7.888 7.893 0.046 3 HG2 GLN 51 1.645 1.645 0.112 10 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 N ASN 93 114.464 38.750 75.714 1 H ASN 93 8.256 8.239 5.390 4 HB2 ASN 93 2.864 2.866 5.416 8 HG3 GLU 96 2.190 2.180 0.054 7 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 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 18 shifts with spread larger than tolerance. Peak Dim Deviation Atom Residue 112 1 -0.058 HB3 MET 77 922 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 3351 1 0.337 QD PHE 147 3675 2 -0.049 HG LEU 84 3729 1 0.044 HE3 LYS 110 3846 3 -947.489 CD PRO 65 3850 3 -947.489 CD PRO 65 3854 3 -947.489 CD PRO 65 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 4109 1 5.416 HB2 ASN 93 4109 2 -5.390 H ASN 93 4109 3 -75.714 N 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 33 deviations larger than tolerance. ------------------------------------------------------------ Peak list : n15no Proton list: at5g39720 Chemical shift list "at5g39720.prot" read, 1579 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: 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 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. Peak list "n15no.peaks" read, 1820 peaks, 1340 assignments. Deviations from chemical shift list: Dim Peaks Median Average Maximum RMSD Number Tolerance 1 1345 0.005 0.004 2.126 0.061 13 0.040 2 1429 0.000 -0.001 2.127 0.057 2 0.030 3 1429 0.005 0.265 41.410 3.295 11 0.450 Atom Residue Shift Median Deviation Peaks 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 7 H TYR 60 8.915 8.906 2.127 9 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 15 shifts with spread larger than tolerance. Peak Dim Deviation Atom Residue 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 26 deviations larger than tolerance. ------------------------------------------------------------ Peak list : c13ar Proton list: at5g39720 Chemical shift list "at5g39720.prot" read, 1579 chemical shifts. *** WARNING: Inconsistent heavy atom assignment for peak 14. *** WARNING: Inconsistent heavy atom assignment for peak 16. *** WARNING: Assignment of peak 42 not found in chemical shift list. *** 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 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 760. *** WARNING: Inconsistent heavy atom assignment for peak 774. Peak list "c13ar.peaks" read, 569 peaks, 226 assignments. Deviations from chemical shift list: Dim Peaks Median Average Maximum RMSD Number Tolerance 1 232 0.004 0.004 0.079 0.015 2 0.040 2 260 -0.005 -0.006 0.019 0.008 0 0.030 3 260 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, 1579 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: 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 3846 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 3846. *** WARNING: Assignment of peak 3850 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 3850. *** WARNING: Assignment of peak 3854 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 3854. *** 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 4109. *** 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: Inconsistent heavy atom assignment for peak 4264. *** WARNING: Inconsistent heavy atom assignment for peak 4265. Peak list "c13no.peaks" read, 3310 peaks, 2475 assignments. 3310 of 3310 peaks, 3310 of 3310 assignments selected. Volume of 3310 peaks set. Calibration constant for peak list 1: 1.00E+07 Upper limit set for 3310 peaks. Distance bounds: -2.99 A: 437 13.2% 3.00-3.99 A: 1138 34.4% 4.00-4.99 A: 1426 43.1% 5.00-5.99 A: 308 9.3% 6.00- A: 0 0.0% All: 3310 100.0% Chemical shift list "at5g39720.prot" read, 1579 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: 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 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. Peak list "n15no.peaks" read, 1820 peaks, 1340 assignments. 1820 of 5130 peaks, 1820 of 5130 assignments selected. Volume of 1820 peaks set. Calibration constant for peak list 2: 1.00E+07 Upper limit set for 1820 peaks. Distance bounds: -2.99 A: 143 7.9% 3.00-3.99 A: 513 28.2% 4.00-4.99 A: 883 48.5% 5.00-5.99 A: 279 15.3% 6.00- A: 0 0.0% All: 1820 100.0% Chemical shift list "at5g39720.prot" read, 1579 chemical shifts. *** WARNING: Inconsistent heavy atom assignment for peak 14. *** WARNING: Inconsistent heavy atom assignment for peak 16. *** WARNING: Assignment of peak 42 not found in chemical shift list. *** 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 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 760. *** WARNING: Inconsistent heavy atom assignment for peak 774. Peak list "c13ar.peaks" read, 569 peaks, 226 assignments. 569 of 5699 peaks, 569 of 5699 assignments selected. Volume of 569 peaks set. Calibration constant for peak list 3: 5.00E+06 Upper limit set for 569 peaks. Distance bounds: -2.99 A: 53 9.3% 3.00-3.99 A: 166 29.2% 4.00-4.99 A: 321 56.4% 5.00-5.99 A: 29 5.1% 6.00- A: 0 0.0% All: 569 100.0% 5699 of 5699 peaks, 5699 of 5699 assignments selected. 3462 upper limits added, 3/45 at lower/upper bound, average 4.17 A. Distance constraint file "at5g39720-in.upl" written, 3462 upper limits, 3462 assignments. Number of modified constraints: 1739 Distance constraint file "at5g39720.upl" written, 1739 upper limits, 1739 assignments. Sequence file "at5g39720.seq" read, 173 residues. Distance constraint file "at5g39720.upl" read, 1739 upper limits, 1739 assignments. Angle constraint file "at5g39720.aco" read, 193 constraints for 193 angles. 100 structures selected. 100 random structures created (seed 5671). Structure annealed in 102 s, f = 346.753. Structure annealed in 102 s, f = 23.2541. Structure annealed in 100 s, f = 257.082. Structure annealed in 102 s, f = 33.9436. Structure annealed in 101 s, f = 24.3524. Structure annealed in 105 s, f = 335.330. Structure annealed in 105 s, f = 318.772. Structure annealed in 106 s, f = 267.635. Structure annealed in 107 s, f = 383.442. Structure annealed in 101 s, f = 38.3124. Structure annealed in 99 s, f = 222.863. Structure annealed in 98 s, f = 17.2991. Structure annealed in 107 s, f = 310.935. Structure annealed in 99 s, f = 53.5226. Structure annealed in 107 s, f = 311.379. Structure annealed in 96 s, f = 19.6249. Structure annealed in 101 s, f = 17.0720. Structure annealed in 100 s, f = 23.0656. Structure annealed in 100 s, f = 34.6770. Structure annealed in 99 s, f = 87.7061. Structure annealed in 102 s, f = 21.3565. Structure annealed in 93 s, f = 63.1210. Structure annealed in 105 s, f = 253.437. Structure annealed in 95 s, f = 21.5181. Structure annealed in 110 s, f = 275.400. Structure annealed in 103 s, f = 59.9213. Structure annealed in 93 s, f = 28.9980. Structure annealed in 105 s, f = 220.302. Structure annealed in 103 s, f = 278.679. Structure annealed in 97 s, f = 20.4527. Structure annealed in 106 s, f = 392.236. Structure annealed in 97 s, f = 20.9255. Structure annealed in 96 s, f = 24.9074. Structure annealed in 95 s, f = 18.8550. Structure annealed in 98 s, f = 41.3314. Structure annealed in 98 s, f = 31.9432. Structure annealed in 96 s, f = 33.8412. Structure annealed in 99 s, f = 25.3767. Structure annealed in 102 s, f = 32.8878. Structure annealed in 93 s, f = 17.1009. Structure annealed in 97 s, f = 17.5219. Structure annealed in 100 s, f = 30.9739. Structure annealed in 104 s, f = 37.0484. Structure annealed in 98 s, f = 24.5001. Structure annealed in 101 s, f = 71.0598. Structure annealed in 107 s, f = 207.608. Structure annealed in 99 s, f = 14.2207. Structure annealed in 96 s, f = 48.4408. Structure annealed in 102 s, f = 51.0988. Structure annealed in 108 s, f = 234.426. Structure annealed in 102 s, f = 44.4743. Structure annealed in 109 s, f = 378.978. Structure annealed in 106 s, f = 317.159. Structure annealed in 103 s, f = 17.4158. Structure annealed in 97 s, f = 20.8461. Structure annealed in 97 s, f = 17.9743. Structure annealed in 104 s, f = 228.060. Structure annealed in 101 s, f = 15.2020. Structure annealed in 101 s, f = 38.3390. Structure annealed in 100 s, f = 42.6349. Structure annealed in 102 s, f = 19.3000. Structure annealed in 97 s, f = 25.1879. Structure annealed in 102 s, f = 21.3920. Structure annealed in 98 s, f = 29.5168. Structure annealed in 105 s, f = 252.237. Structure annealed in 97 s, f = 15.1629. Structure annealed in 105 s, f = 381.561. Structure annealed in 96 s, f = 19.4060. Structure annealed in 98 s, f = 18.9520. Structure annealed in 98 s, f = 24.1486. Structure annealed in 109 s, f = 376.654. Structure annealed in 106 s, f = 288.294. Structure annealed in 98 s, f = 13.4731. Structure annealed in 103 s, f = 61.5340. Structure annealed in 100 s, f = 54.0866. Structure annealed in 107 s, f = 245.073. Structure annealed in 101 s, f = 25.7645. Structure annealed in 110 s, f = 288.878. Structure annealed in 97 s, f = 71.5111. Structure annealed in 106 s, f = 289.051. Structure annealed in 106 s, f = 219.805. Structure annealed in 99 s, f = 40.5502. Structure annealed in 105 s, f = 255.040. Structure annealed in 99 s, f = 24.2101. Structure annealed in 97 s, f = 31.6887. Structure annealed in 94 s, f = 65.8119. Structure annealed in 101 s, f = 27.0309. Structure annealed in 97 s, f = 19.0426. Structure annealed in 98 s, f = 28.9665. Structure annealed in 97 s, f = 35.4944. Structure annealed in 103 s, f = 27.5644. Structure annealed in 107 s, f = 232.484. Structure annealed in 98 s, f = 22.5642. Structure annealed in 97 s, f = 29.1495. Structure annealed in 99 s, f = 17.9834. Structure annealed in 98 s, f = 25.7714. Structure annealed in 100 s, f = 24.2080. Structure annealed in 102 s, f = 264.701. Structure annealed in 95 s, f = 15.6215. Structure annealed in 95 s, f = 47.5589. 100 structures finished in 5067 s (50 s/structure). Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 13.47 45 0.0360 0.77 12 21.0 0.33 15 2.5341 12.18 2 14.22 37 0.0359 0.74 13 23.6 0.42 14 2.6610 16.51 3 15.16 51 0.0396 0.71 11 23.0 0.31 15 2.6748 11.83 4 15.20 47 0.0388 0.69 12 23.1 0.31 15 2.9110 17.88 5 15.62 45 0.0408 1.12 13 22.7 0.33 13 2.6255 12.36 6 17.07 51 0.0403 0.75 18 25.1 0.37 18 3.0100 16.04 7 17.10 57 0.0423 0.82 14 25.3 0.30 11 2.6418 14.99 8 17.30 63 0.0415 0.74 12 26.1 0.33 16 2.9782 15.63 9 17.42 51 0.0408 0.77 19 27.2 0.33 15 2.8501 14.35 10 17.52 52 0.0393 0.75 21 28.0 0.42 11 2.7539 18.94 11 17.97 52 0.0425 0.72 18 26.1 0.32 17 2.6853 12.40 12 17.98 52 0.0441 1.16 12 24.5 0.53 18 2.7628 10.95 13 18.86 54 0.0416 0.77 15 27.7 0.31 18 3.5064 26.58 14 18.95 55 0.0432 0.98 23 28.4 0.40 16 3.0225 15.89 15 19.04 59 0.0450 0.82 21 25.9 0.34 11 2.6389 14.99 16 19.30 57 0.0443 1.20 18 28.9 0.33 17 2.8873 14.03 17 19.41 51 0.0442 1.33 18 25.7 0.41 16 3.1137 17.64 18 19.62 68 0.0441 0.76 16 28.3 0.32 15 3.1501 15.81 19 20.45 50 0.0418 0.77 19 26.3 0.34 19 4.2097 30.57 20 20.85 50 0.0454 1.56 26 29.5 0.44 17 2.9695 13.76 Ave 17.63 52 0.0416 0.90 17 25.8 0.36 15 2.9293 16.17 +/- 1.99 7 0.0026 0.24 4 2.3 0.06 2 0.3710 4.67 Min 13.47 37 0.0359 0.69 11 21.0 0.30 11 2.5341 10.95 Max 20.85 68 0.0454 1.56 26 29.5 0.53 19 4.2097 30.57 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 ------ --- --- --- --- 1 108 39 4 2 (ASP 13, TYR 60) 2 111 37 4 1 (LYS 121) 3 107 39 5 2 (GLU 70, LYS 155) 4 109 36 5 3 (LYS 121, ASP 125, GLU 129) 5 108 38 6 1 (LYS 121) 6 108 38 7 0 7 111 34 6 2 (LYS 56, LYS 121) 8 104 44 4 1 (PHE 127) 9 117 35 1 0 10 112 36 4 1 (PHE 127) 11 106 42 3 2 (ASP 13, LEU 59) 12 108 39 5 1 (ASN 162) 13 104 45 3 1 (PHE 127) 14 105 40 5 3 (GLN 16, TYR 60, GLU 129) 15 110 35 3 5 (HIS 7, ASP 13, TYR 60, GLU 70, MET 126) 16 106 36 7 4 (LYS 56, TYR 60, LYS 121, PHE 127) 17 107 41 5 0 18 107 39 3 4 (ASP 28, LEU 55, MET 126, LYS 156) 19 108 41 2 2 (ASP 125, LYS 156) 20 103 41 7 2 (GLN 16, TYR 60) all 70.6% 25.3% 2.9% 1.2% Postscript file "at5g39720.rama" written.