___________________________________________________________________ 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, 1562 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 HB2 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 GLU 109 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 HE3 HZ3 LYS 136 HA HB2 HG2 QD HE2 ARG 137 HB2 HIS 139 HD2 LYS 140 QB HG2 HD2 QE 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 214 missing chemical shifts, completeness 78.0%. ------------------------------------------------------------ Peak list : c13no Proton list: at5g39720 Chemical shift list "at5g39720.prot" read, 1562 chemical shifts. *** WARNING: Assignment of peak 306 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 306. *** 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: Assignment of peak 3021 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 3043. *** 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 3853 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 3853. *** WARNING: Assignment of peak 3854 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 3854. *** WARNING: Inconsistent heavy atom assignment for peak 3874. *** WARNING: Inconsistent heavy atom assignment for peak 3875. *** WARNING: Assignment of peak 3908 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 3952. Peak list "c13no.peaks" read, 3082 peaks, 2294 assignments. Atom Shift Dev Mean +/- Minimum Maximum QG 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 2298 0.003 0.003 0.313 0.015 8 0.040 2 2476 -0.003 -0.004 0.077 0.010 11 0.030 3 2476 0.000 -1.942 947.489 42.579 7 0.450 Atom Residue Shift Median Deviation Peaks H PHE 26 7.888 7.893 0.046 3 QD2 LEU 59 0.102 0.100 0.073 27 HB3 MET 77 1.918 1.860 0.058 4 CB ASP 82 41.013 40.838 10.799 5 HE3 LYS 110 2.932 2.959 0.044 3 QG2 VAL 113 0.828 0.819 0.042 11 HA TRP 118 4.754 4.752 0.077 3 HB3 MET 126 1.639 1.637 0.313 14 H PHE 127 7.142 7.141 0.047 4 9 shifts with spread larger than tolerance. Peak Dim Deviation Atom Residue 112 1 -0.058 HB3 MET 77 306 3 -947.489 CD PRO 65 922 2 -0.077 HA TRP 118 948 1 0.047 H PHE 127 1429 2 0.031 QD1 ILE 32 1431 2 0.031 QD1 ILE 32 1790 1 -0.058 HB3 MET 77 1790 2 -0.058 HB3 MET 77 2524 1 -0.073 QD2 LEU 59 3729 1 0.044 HE3 LYS 110 3770 2 0.031 QD1 ILE 32 3771 2 0.031 QD1 ILE 32 3772 2 0.031 QD1 ILE 32 3773 2 0.031 QD1 ILE 32 3777 2 0.031 QD1 ILE 32 3778 2 0.031 QD1 ILE 32 3801 1 -0.042 QG2 VAL 113 3846 3 -947.489 CD PRO 65 3850 3 -947.489 CD PRO 65 3853 3 -947.489 CD PRO 65 3854 3 -947.489 CD PRO 65 3874 3 -10.799 CB ASP 82 3875 3 -10.799 CB ASP 82 3890 2 -0.058 HB3 MET 77 3909 1 0.046 H PHE 26 3932 1 -0.313 HB3 MET 126 26 deviations larger than tolerance. ------------------------------------------------------------ Peak list : n15no Proton list: at5g39720 Chemical shift list "at5g39720.prot" read, 1562 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 1536. *** WARNING: Assignment of peak 2051 not found in chemical shift list. Peak list "n15no.peaks" read, 1796 peaks, 1268 assignments. Deviations from chemical shift list: Dim Peaks Median Average Maximum RMSD Number Tolerance 1 1268 0.005 0.006 0.358 0.017 3 0.040 2 1349 0.000 0.001 0.029 0.005 0 0.030 3 1349 0.007 0.288 41.410 3.383 9 0.450 Atom Residue Shift Median Deviation Peaks QG1 VAL 43 1.002 0.992 0.048 5 NE ARG 104 76.896 118.306 41.410 9 H PHE 127 7.142 7.191 0.049 1 HA GLU 171 4.295 4.480 0.358 2 4 shifts with spread larger than tolerance. Peak Dim Deviation Atom Residue 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 1909 1 0.049 H PHE 127 2047 1 -0.048 QG1 VAL 43 2049 3 41.410 NE ARG 104 2057 1 0.358 HA GLU 171 12 deviations larger than tolerance. ------------------------------------------------------------ Peak list : c13ar Proton list: at5g39720 Chemical shift list "at5g39720.prot" read, 1562 chemical shifts. *** 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 713. Peak list "c13ar.peaks" read, 555 peaks, 171 assignments. Deviations from chemical shift list: Dim Peaks Median Average Maximum RMSD Number Tolerance 1 172 0.007 0.005 0.079 0.015 1 0.040 2 199 -0.006 -0.007 0.019 0.009 0 0.030 3 199 0.000 0.001 0.120 0.012 0 0.450 Atom Residue Shift Median Deviation Peaks HA TRP 118 4.754 4.675 0.079 1 1 shift with spread larger than tolerance. Peak Dim Deviation Atom Residue 307 1 -0.079 HA TRP 118 1 deviations larger than tolerance. Chemical shift list "at5g39720.prot" read, 1562 chemical shifts. *** WARNING: Assignment of peak 306 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 306. *** 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: Assignment of peak 3021 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 3043. *** 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 3853 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 3853. *** WARNING: Assignment of peak 3854 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 3854. *** WARNING: Inconsistent heavy atom assignment for peak 3874. *** WARNING: Inconsistent heavy atom assignment for peak 3875. *** WARNING: Assignment of peak 3908 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 3952. Peak list "c13no.peaks" read, 3082 peaks, 2294 assignments. 3082 of 3082 peaks, 3082 of 3082 assignments selected. Volume of 3082 peaks set. Calibration constant for peak list 1: 1.00E+07 Upper limit set for 3082 peaks. Distance bounds: -2.99 A: 422 13.7% 3.00-3.99 A: 1102 35.8% 4.00-4.99 A: 1304 42.3% 5.00-5.99 A: 254 8.2% 6.00- A: 0 0.0% All: 3082 100.0% Chemical shift list "at5g39720.prot" read, 1562 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 1536. *** WARNING: Assignment of peak 2051 not found in chemical shift list. Peak list "n15no.peaks" read, 1796 peaks, 1268 assignments. 1796 of 4878 peaks, 1796 of 4878 assignments selected. Volume of 1796 peaks set. Calibration constant for peak list 2: 1.00E+07 Upper limit set for 1796 peaks. Distance bounds: -2.99 A: 141 7.9% 3.00-3.99 A: 510 28.4% 4.00-4.99 A: 875 48.7% 5.00-5.99 A: 268 14.9% 6.00- A: 0 0.0% All: 1796 100.0% Chemical shift list "at5g39720.prot" read, 1562 chemical shifts. *** 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 713. Peak list "c13ar.peaks" read, 555 peaks, 171 assignments. 555 of 5433 peaks, 555 of 5433 assignments selected. Volume of 555 peaks set. Calibration constant for peak list 3: 5.00E+06 Upper limit set for 555 peaks. Distance bounds: -2.99 A: 51 9.2% 3.00-3.99 A: 164 29.5% 4.00-4.99 A: 309 55.7% 5.00-5.99 A: 31 5.6% 6.00- A: 0 0.0% All: 555 100.0% 5433 of 5433 peaks, 5433 of 5433 assignments selected. 3186 upper limits added, 4/45 at lower/upper bound, average 4.15 A. Distance constraint file "at5g39720-in.upl" written, 3186 upper limits, 3186 assignments. Number of modified constraints: 1580 Distance constraint file "at5g39720.upl" written, 1580 upper limits, 1580 assignments. Sequence file "at5g39720.seq" read, 173 residues. Distance constraint file "at5g39720.upl" read, 1580 upper limits, 1580 assignments. Angle constraint file "at5g39720.aco" read, 193 constraints for 193 angles. 100 structures selected. 100 random structures created (seed 5671). Structure annealed in 86 s, f = 42.1798. Structure annealed in 97 s, f = 105.871. Structure annealed in 94 s, f = 156.995. Structure annealed in 89 s, f = 14.7396. Structure annealed in 88 s, f = 13.7730. Structure annealed in 92 s, f = 394.008. Structure annealed in 85 s, f = 16.3434. Structure annealed in 94 s, f = 57.0841. Structure annealed in 97 s, f = 419.401. Structure annealed in 88 s, f = 20.2391. Structure annealed in 91 s, f = 49.0178. Structure annealed in 88 s, f = 13.3132. Structure annealed in 91 s, f = 23.9669. Structure annealed in 91 s, f = 31.2606. Structure annealed in 88 s, f = 18.0282. Structure annealed in 89 s, f = 15.4715. Structure annealed in 90 s, f = 15.1170. Structure annealed in 91 s, f = 14.8966. Structure annealed in 90 s, f = 41.7295. Structure annealed in 90 s, f = 18.2620. Structure annealed in 91 s, f = 13.1236. Structure annealed in 90 s, f = 13.1620. Structure annealed in 91 s, f = 17.3425. Structure annealed in 91 s, f = 12.5604. Structure annealed in 87 s, f = 21.1598. Structure annealed in 92 s, f = 94.9159. Structure annealed in 89 s, f = 14.3317. Structure annealed in 89 s, f = 22.1437. Structure annealed in 91 s, f = 46.7108. Structure annealed in 89 s, f = 19.0856. Structure annealed in 90 s, f = 15.1178. Structure annealed in 95 s, f = 61.9319. Structure annealed in 90 s, f = 12.9433. Structure annealed in 89 s, f = 19.9932. Structure annealed in 88 s, f = 14.0491. Structure annealed in 95 s, f = 374.625. Structure annealed in 89 s, f = 21.2271. Structure annealed in 85 s, f = 24.5550. Structure annealed in 96 s, f = 52.0443. Structure annealed in 92 s, f = 44.8654. Structure annealed in 92 s, f = 43.4799. Structure annealed in 90 s, f = 20.9559. Structure annealed in 88 s, f = 19.5598. Structure annealed in 88 s, f = 15.9435. Structure annealed in 94 s, f = 40.7704. Structure annealed in 94 s, f = 352.543. Structure annealed in 93 s, f = 26.6979. Structure annealed in 89 s, f = 344.762. Structure annealed in 92 s, f = 58.2459. Structure annealed in 89 s, f = 16.3648. Structure annealed in 89 s, f = 15.1314. Structure annealed in 91 s, f = 20.5253. Structure annealed in 93 s, f = 214.849. Structure annealed in 92 s, f = 83.5274. Structure annealed in 90 s, f = 14.2779. Structure annealed in 97 s, f = 301.835. Structure annealed in 88 s, f = 18.6499. Structure annealed in 94 s, f = 163.591. Structure annealed in 91 s, f = 16.5501. Structure annealed in 86 s, f = 20.7691. Structure annealed in 85 s, f = 14.6329. Structure annealed in 94 s, f = 190.535. Structure annealed in 88 s, f = 17.4576. Structure annealed in 88 s, f = 19.9841. Structure annealed in 94 s, f = 175.550. Structure annealed in 88 s, f = 15.3129. Structure annealed in 95 s, f = 167.580. Structure annealed in 93 s, f = 21.9026. Structure annealed in 95 s, f = 96.8890. Structure annealed in 93 s, f = 50.6768. Structure annealed in 92 s, f = 23.3736. Structure annealed in 86 s, f = 18.0093. Structure annealed in 89 s, f = 159.176. Structure annealed in 92 s, f = 104.268. Structure annealed in 85 s, f = 15.7233. Structure annealed in 85 s, f = 23.2507. Structure annealed in 95 s, f = 137.073. Structure annealed in 91 s, f = 110.775. Structure annealed in 92 s, f = 14.0658. Structure annealed in 91 s, f = 15.1972. Structure annealed in 101 s, f = 505.158. Structure annealed in 90 s, f = 45.9973. Structure annealed in 88 s, f = 12.4932. Structure annealed in 89 s, f = 15.9187. Structure annealed in 96 s, f = 80.9432. Structure annealed in 88 s, f = 19.5329. Structure annealed in 87 s, f = 12.9448. Structure annealed in 93 s, f = 386.041. Structure annealed in 94 s, f = 145.285. Structure annealed in 89 s, f = 14.3113. Structure annealed in 90 s, f = 107.396. Structure annealed in 94 s, f = 118.608. Structure annealed in 96 s, f = 90.6929. Structure annealed in 91 s, f = 16.1867. Structure annealed in 87 s, f = 13.6629. Structure annealed in 86 s, f = 13.7347. Structure annealed in 87 s, f = 14.4719. Structure annealed in 86 s, f = 21.8398. Structure annealed in 89 s, f = 20.6797. Structure annealed in 89 s, f = 16.3573. 100 structures finished in 4554 s (45 s/structure). Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 12.49 32 0.0394 0.93 13 18.2 0.31 7 1.8077 9.30 2 12.56 32 0.0387 1.11 13 19.2 0.33 8 1.8434 9.83 3 12.94 40 0.0402 0.96 13 19.7 0.30 4 1.7024 10.24 4 12.94 36 0.0396 1.02 13 19.6 0.43 4 1.7464 9.96 5 13.12 28 0.0394 1.17 10 19.7 0.31 5 2.2532 15.92 6 13.16 38 0.0407 1.07 11 18.6 0.32 5 1.8624 9.88 7 13.31 33 0.0390 0.86 14 20.8 0.34 6 1.8760 9.90 8 13.66 38 0.0407 1.07 15 19.7 0.38 4 1.7163 9.83 9 13.73 36 0.0409 0.99 14 20.2 0.30 6 2.1810 15.17 10 13.77 38 0.0407 0.84 14 21.1 0.33 5 1.8194 9.46 11 14.05 35 0.0407 0.86 15 20.9 0.38 6 1.8998 9.86 12 14.07 39 0.0408 1.07 14 20.3 0.39 6 1.8165 9.58 13 14.28 36 0.0426 0.95 11 20.7 0.33 4 1.7541 9.79 14 14.31 36 0.0398 0.86 11 21.7 0.41 8 2.3373 14.36 15 14.33 35 0.0402 0.99 16 22.2 0.30 9 2.3975 15.02 16 14.47 37 0.0425 1.14 11 21.4 0.30 9 1.9333 9.28 17 14.63 41 0.0427 1.00 13 21.1 0.38 6 1.8805 9.89 18 14.74 31 0.0392 0.85 19 23.9 0.31 9 2.2698 14.66 19 14.90 40 0.0426 0.99 12 20.8 0.31 9 2.3586 15.62 20 15.12 35 0.0406 0.86 18 24.0 0.32 5 2.3152 15.72 Ave 13.83 36 0.0405 0.98 14 20.7 0.34 6 1.9885 11.66 +/- 0.76 3 0.0012 0.10 2 1.5 0.04 2 0.2400 2.63 Min 12.49 28 0.0387 0.84 10 18.2 0.30 4 1.7024 9.28 Max 15.12 41 0.0427 1.17 19 24.0 0.43 9 2.3975 15.92 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 ------ --- --- --- --- 1 109 37 7 0 2 105 39 7 2 (HIS 6, TYR 60) 3 117 31 2 3 (PHE 127, GLU 129, LYS 156) 4 109 41 2 1 (TYR 60) 5 112 31 9 1 (ASP 123) 6 114 33 5 1 (TYR 60) 7 105 45 3 0 8 110 35 6 2 (GLU 9, TYR 60) 9 108 36 7 2 (ARG 54, ASP 123) 10 108 37 6 2 (LYS 155, ASP 172) 11 110 37 5 1 (LYS 155) 12 109 40 4 0 13 105 42 3 3 (CYS 10, ASP 13, PHE 127) 14 112 37 4 0 15 107 35 7 4 (LYS 56, TYR 60, PHE 127, ARG 170) 16 103 48 1 1 (ASP 13) 17 109 37 6 1 (ASP 123) 18 105 43 5 0 19 108 38 6 1 (GLU 70) 20 106 34 8 5 (HIS 2, LEU 55, GLU 70, GLU 94, PHE 127) all 70.9% 24.7% 3.4% 1.0% Postscript file "at5g39720.rama" written.