Warning: no access to tty (Bad file descriptor). Thus no job control in this shell. 04-Aug-2005 00:25:50 LAM 6.5.9/MPI 2 C++/ROMIO - Indiana University Executing hboot on n0 (cesg-node6.biochem.wisc.edu - 2 CPUs)... Executing hboot on n1 (cesg-node5.biochem.wisc.edu - 2 CPUs)... Executing hboot on n2 (cesg-node4.biochem.wisc.edu - 2 CPUs)... Executing hboot on n3 (cesg-node3.biochem.wisc.edu - 2 CPUs)... Executing hboot on n4 (cesg-node2.biochem.wisc.edu - 2 CPUs)... topology n0 (o)... n1... n2... n3... n4... done ___________________________________________________________________ CYANA 2.0 (intel-lam) Copyright (c) 2002-04 Peter Guntert. All rights reserved. ___________________________________________________________________ Library file "/s/src/cyana-2.0/lib/cyana.lib" read, 37 residue types. Sequence file "at5g39720.seq" read, 173 residues. cyana> cyana> cyana> - NOEASSIGN: noeassign peaks=n15no,c13no,c13ar prot=at5g39720 ======================= Check ======================== - noeassign: peakcheck peaks=n15no,c13no,c13ar format= prot=at5g39720 ------------------------------------------------------------ Proton list: at5g39720 - peakcheck: read prot at5g39720 unknown=warn Chemical shift list "at5g39720.prot" read, 1488 chemical shifts. - peakcheck: shifts missing "H* Q* - HYDROXYL - AMIDE + H HN / &H_* &PSEUD" 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 LEU 15 HB2 GLN 16 HG2 HIS 18 HB2 PHE 21 HZ TYR 23 HB2 GLY 24 H QA SER 25 H HA QB PHE 26 H QD HZ PRO 29 QG QD MET 35 HB2 HG2 QE LEU 36 HB2 QD1 ARG 38 HD3 PRO 40 HB2 GLU 41 HB2 PHE 50 HZ ARG 52 HB2 QG QD PHE 53 HB2 HZ ARG 54 H HA QB QG QD LEU 55 H HA QB HG QQD LYS 56 H HA QB QG QD QE GLY 57 QA ARG 58 QB QG QD TYR 60 QB QR PRO 61 QB QG QD CYS 62 HG PRO 65 QG QD GLU 67 HB2 HG2 LYS 68 HG2 HD2 HE2 LYS 74 HD2 LEU 76 QD1 MET 77 QE SER 81 HB2 GLU 83 HB2 HG2 GLU 85 HB2 GLU 91 H HA QB QG GLY 92 H GLU 94 HB2 HG2 GLU 96 HG2 ILE 102 QG2 HG12 VAL 103 QG1 ARG 104 HD2 GLU 105 HG2 SER 108 HB2 GLU 109 HB2 LYS 110 QG HE2 MET 111 QE LYS 114 QG HD2 HE2 TYR 116 HB2 MET 117 HB2 QE LYS 121 HB2 HG2 HD2 ASP 123 HB2 PRO 124 HG2 HD2 ASP 125 HB2 MET 126 HA QB QG QE PHE 127 H HB2 QR GLU 129 HB2 HG2 TRP 130 HA QB HE3 ASN 131 H HA QB PHE 132 H QR GLU 133 HG2 GLU 134 HB2 TRP 135 HB2 HE3 HZ3 LYS 136 HA HB2 HG2 QD HE2 ARG 137 HB2 LYS 140 QB HG2 HD2 QE LYS 141 HB2 HE2 LYS 142 HB2 HG2 QD HE2 PHE 143 QR GLU 145 HB2 PHE 147 HB2 QE HZ 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 HA QB HIS 167 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 240 missing chemical shifts, completeness 74.9%. ------------------------------------------------------------ Peak list : n15no Proton list: at5g39720 - peakcheck: read prot at5g39720 unknown=skip Chemical shift list "at5g39720.prot" read, 1488 chemical shifts. - peakcheck: read peaks n15no format= *** WARNING: Assignment of peak 1044 not found in chemical shift list. *** WARNING: Assignment of peak 1045 not found in chemical shift list. *** WARNING: Assignment of peak 1046 not found in chemical shift list. *** WARNING: Assignment of peak 1047 not found in chemical shift list. *** WARNING: Assignment of peak 1048 not found in chemical shift list. *** WARNING: Assignment of peak 1049 not found in chemical shift list. *** WARNING: Assignment of peak 1052 not found in chemical shift list. *** WARNING: Assignment of peak 1056 not found in chemical shift list. *** WARNING: Assignment of peak 1326 not found in chemical shift list. *** WARNING: Assignment of peak 1327 not found in chemical shift list. *** WARNING: Assignment of peak 1329 not found in chemical shift list. *** WARNING: Assignment of peak 1330 not found in chemical shift list. *** WARNING: Assignment of peak 1332 not found in chemical shift list. *** WARNING: Assignment of peak 1632 not found in chemical shift list. Peak list "n15no.peaks" read, 1744 peaks, 1087 assignments. - peakcheck: atom shift unusual Atom Shift Dev Mean +/- Minimum Maximum N GLY 57 93.540 4.06 109.42 3.91 99.10 120.10 1 shift outside expected range. - peakcheck: peaks fit Deviations from chemical shift list: Dim Peaks Median Average Maximum RMSD Number Tolerance 1 1090 0.007 0.006 0.832 0.031 2 0.030 2 1095 0.000 -0.001 0.836 0.036 2 0.030 3 1095 0.012 0.052 41.184 1.254 3 0.300 - peakcheck: atom shift check Atom Residue Shift Median Deviation Peaks N GLY 57 93.540 134.724 41.184 1 HA ARG 58 4.263 4.626 0.363 1 N LEU 59 122.213 125.433 3.220 2 H LEU 59 8.706 7.870 0.836 3 4 shifts with spread larger than tolerance. - peakcheck: peak deviations Peak Dim Deviation Atom Residue 774 1 0.363 HA ARG 58 774 2 -0.836 H LEU 59 774 3 3.220 N LEU 59 780 1 -0.832 H LEU 59 780 2 -0.836 H LEU 59 780 3 3.220 N LEU 59 1524 3 41.184 N GLY 57 7 deviations larger than tolerance. ------------------------------------------------------------ Peak list : c13no Proton list: at5g39720 - peakcheck: read prot at5g39720 unknown=skip Chemical shift list "at5g39720.prot" read, 1488 chemical shifts. - peakcheck: read peaks c13no format= *** WARNING: Assignment of peak 910 not found in chemical shift list. *** WARNING: Assignment of peak 1422 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 1543. *** WARNING: Assignment of peak 1897 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 1897. *** WARNING: Inconsistent heavy atom assignment for peak 2444. *** WARNING: Inconsistent heavy atom assignment for peak 2445. *** WARNING: Inconsistent heavy atom assignment for peak 2446. *** WARNING: Inconsistent heavy atom assignment for peak 2447. *** WARNING: Inconsistent heavy atom assignment for peak 2448. *** WARNING: Inconsistent heavy atom assignment for peak 2449. *** WARNING: Inconsistent heavy atom assignment for peak 2450. Peak list "c13no.peaks" read, 2203 peaks, 1174 assignments. - peakcheck: peaks fit Deviations from chemical shift list: Dim Peaks Median Average Maximum RMSD Number Tolerance 1 1177 0.005 0.003 0.650 0.031 27 0.030 2 1263 -0.004 -0.005 0.030 0.009 0 0.030 3 1263 -0.045 -0.393 961.117 27.342 26 0.300 - peakcheck: atom shift check Atom Residue Shift Median Deviation Peaks H SER 14 8.188 8.154 0.034 1 CB SER 14 63.879 64.213 0.334 2 H TYR 23 7.056 7.023 0.033 1 QE PHE 26 6.900 7.320 0.420 1 H GLN 27 6.971 6.972 0.047 3 H ASP 37 8.469 8.443 0.049 5 CB SER 44 63.879 64.213 0.334 5 H PHE 50 7.286 7.254 0.051 4 H GLN 51 8.550 8.548 0.049 5 HB3 GLN 51 1.549 1.585 0.082 2 H LYS 68 8.300 8.269 0.032 3 CG2 VAL 71 21.498 21.921 0.423 3 CG LYS 74 24.711 24.803 0.332 4 H LEU 76 9.339 9.288 0.051 1 CA ASN 86 56.434 56.110 0.324 1 H ASP 88 8.780 8.770 0.031 5 H TYR 95 7.375 7.408 0.033 1 H ARG 97 8.915 8.832 0.174 2 H THR 99 8.564 8.375 0.190 2 CG1 VAL 100 19.041 60.318 41.277 12 H ILE 102 8.657 8.658 0.043 7 CA GLY 128 45.751 45.104 0.647 2 H ARG 137 7.475 7.413 0.062 1 HE1 HIS 139 7.771 7.245 0.650 2 H ILE 144 8.740 8.729 0.042 6 H MET 151 8.209 8.190 0.046 5 H GLU 152 8.137 8.127 0.039 3 H GLY 161 8.537 8.486 0.051 1 28 shifts with spread larger than tolerance. - peakcheck: peak deviations Peak Dim Deviation Atom Residue 120 1 -0.051 H LEU 76 232 1 -0.049 H ASP 37 329 1 -0.047 H GLN 27 382 1 -0.032 H LYS 68 617 1 -0.031 H ASP 88 656 1 -0.031 H LYS 68 670 1 0.033 H TYR 95 686 1 -0.190 H THR 99 694 1 -0.189 H THR 99 824 1 -0.039 H ILE 102 836 1 -0.043 H ILE 102 968 1 -0.401 HE1 HIS 139 996 1 -0.062 H ARG 137 1028 1 -0.650 HE1 HIS 139 1075 3 0.332 CG LYS 74 1087 1 -0.039 H GLU 152 1140 1 -0.039 H MET 151 1251 1 -0.051 H GLY 161 1299 1 -0.043 H PHE 50 1330 3 0.334 CB SER 14 1332 1 -0.034 H SER 14 1332 3 0.334 CB SER 14 1344 1 -0.033 H TYR 23 1423 1 0.420 QE PHE 26 1529 1 -0.051 H PHE 50 1574 1 -0.049 H GLN 51 1758 1 0.082 HB3 GLN 51 1837 3 0.423 CG2 VAL 71 1897 3 -961.117 CG GLU 94 2087 1 -0.042 H ILE 144 2331 3 0.423 CG2 VAL 71 2416 3 0.334 CB SER 44 2417 3 0.334 CB SER 44 2418 3 0.334 CB SER 44 2419 3 0.334 CB SER 44 2420 3 0.334 CB SER 44 2429 1 -0.046 H MET 151 2454 3 41.277 CG1 VAL 100 2468 3 41.277 CG1 VAL 100 2469 3 41.277 CG1 VAL 100 2470 3 41.277 CG1 VAL 100 2471 3 41.277 CG1 VAL 100 2472 3 41.277 CG1 VAL 100 2473 3 41.277 CG1 VAL 100 2474 3 41.277 CG1 VAL 100 2475 3 41.277 CG1 VAL 100 2476 3 41.277 CG1 VAL 100 2477 3 41.277 CG1 VAL 100 2478 3 41.277 CG1 VAL 100 2521 3 -0.324 CA ASN 86 2523 1 -0.174 H ARG 97 2543 3 -0.647 CA GLY 128 2545 3 -0.647 CA GLY 128 53 deviations larger than tolerance. ------------------------------------------------------------ Peak list : c13ar Proton list: at5g39720 - peakcheck: read prot at5g39720 unknown=skip Chemical shift list "at5g39720.prot" read, 1488 chemical shifts. - peakcheck: read peaks c13ar format= *** WARNING: Assignment of peak 42 not found in chemical shift list. *** WARNING: Assignment of peak 212 not found in chemical shift list. *** WARNING: Assignment of peak 228 not found in chemical shift list. *** WARNING: Assignment of peak 42 not found in chemical shift list. *** WARNING: Assignment of peak 212 not found in chemical shift list. *** WARNING: Assignment of peak 228 not found in chemical shift list. Peak list "c13ar.peaks" read, 569 peaks, 36 assignments. - peakcheck: peaks fit Deviations from chemical shift list: Dim Peaks Median Average Maximum RMSD Number Tolerance 1 36 0.009 0.008 0.018 0.010 0 0.030 2 41 -0.007 -0.039 0.666 0.147 2 0.030 3 41 0.000 -0.191 3.919 0.866 2 0.300 - peakcheck: atom shift check Atom Residue Shift Median Deviation Peaks CE1 HIS 139 139.106 135.187 3.919 3 HE1 HIS 139 7.771 7.438 0.666 4 2 shifts with spread larger than tolerance. - peakcheck: peak deviations Peak Dim Deviation Atom Residue 665 2 -0.666 HE1 HIS 139 665 3 -3.919 CE1 HIS 139 690 2 -0.666 HE1 HIS 139 690 3 -3.919 CE1 HIS 139 4 deviations larger than tolerance. - noeassign: cisprocheck CB CG CB-CG Ptrans Pcis Result PRO 29: no CB and/or CG shift PRO 40: 32.25 27.09 5.17 0.998 0.002 trans PRO 48: 32.88 26.94 5.93 0.973 0.027 trans PRO 61: no CB and/or CG shift PRO 65: no CB and/or CG shift PRO 124: 32.23 27.32 4.91 0.999 0.001 trans PRO 157: 32.30 28.08 4.22 1.000 0.000 trans - noeassign: ./init - init: read lib /s/src/cyana-2.0/lib/cyana.lib Library file "/s/src/cyana-2.0/lib/cyana.lib" read, 37 residue types. - init: read seq at5g39720.seq Sequence file "at5g39720.seq" read, 173 residues. - noeassign: calc_all 100 vtfmin 100 structures selected. 100 random structures created (seed 3771). Structure minimized in 8 s, f = 5.61713. Structure minimized in 7 s, f = 4.76029. Structure minimized in 8 s, f = 4.12891. Structure minimized in 7 s, f = 6.45351. Structure minimized in 8 s, f = 4.10621. Structure minimized in 9 s, f = 2.77463. Structure minimized in 6 s, f = 2.46132. Structure minimized in 10 s, f = 3.93361. Structure minimized in 8 s, f = 3.06293. Structure minimized in 8 s, f = 4.41831. Structure minimized in 7 s, f = 3.16780. Structure minimized in 9 s, f = 4.65197. Structure minimized in 7 s, f = 3.82603. Structure minimized in 7 s, f = 3.16478. Structure minimized in 8 s, f = 3.57470. Structure minimized in 8 s, f = 3.81915. Structure minimized in 9 s, f = 4.04989. Structure minimized in 7 s, f = 6.34101. Structure minimized in 6 s, f = 7.15494. Structure minimized in 8 s, f = 5.54980. Structure minimized in 7 s, f = 6.77945. Structure minimized in 8 s, f = 5.26811. Structure minimized in 8 s, f = 4.21259. Structure minimized in 6 s, f = 3.58504. Structure minimized in 9 s, f = 5.54098. Structure minimized in 8 s, f = 3.68780. Structure minimized in 7 s, f = 3.39807. Structure minimized in 7 s, f = 3.19954. Structure minimized in 9 s, f = 3.02514. Structure minimized in 7 s, f = 5.86823. Structure minimized in 7 s, f = 3.40485. Structure minimized in 6 s, f = 4.50323. Structure minimized in 8 s, f = 4.03138. Structure minimized in 7 s, f = 3.54384. Structure minimized in 8 s, f = 3.84446. Structure minimized in 7 s, f = 3.76985. Structure minimized in 7 s, f = 3.77972. Structure minimized in 7 s, f = 1.83043. Structure minimized in 7 s, f = 5.55058. Structure minimized in 7 s, f = 2.76405. Structure minimized in 7 s, f = 4.38612. Structure minimized in 8 s, f = 6.23807. Structure minimized in 7 s, f = 6.80458. Structure minimized in 8 s, f = 6.04598. Structure minimized in 8 s, f = 4.45200. Structure minimized in 8 s, f = 10.0427. Structure minimized in 8 s, f = 6.40977. Structure minimized in 8 s, f = 3.90653. Structure minimized in 7 s, f = 3.64440. Structure minimized in 7 s, f = 3.93287. Structure minimized in 8 s, f = 4.68917. Structure minimized in 10 s, f = 3.94471. Structure minimized in 8 s, f = 2.14316. Structure minimized in 8 s, f = 5.06843. Structure minimized in 7 s, f = 2.87036. Structure minimized in 7 s, f = 2.32681. Structure minimized in 10 s, f = 5.64584. Structure minimized in 7 s, f = 3.92429. Structure minimized in 7 s, f = 3.12728. Structure minimized in 8 s, f = 4.68513. Structure minimized in 6 s, f = 4.28666. Structure minimized in 8 s, f = 3.69030. Structure minimized in 7 s, f = 3.28672. Structure minimized in 8 s, f = 6.20815. Structure minimized in 9 s, f = 4.17883. Structure minimized in 8 s, f = 2.78186. Structure minimized in 7 s, f = 6.04575. Structure minimized in 9 s, f = 5.22960. Structure minimized in 8 s, f = 2.29863. Structure minimized in 7 s, f = 2.24125. Structure minimized in 7 s, f = 3.04872. Structure minimized in 8 s, f = 6.69503. Structure minimized in 9 s, f = 5.12600. Structure minimized in 8 s, f = 5.15226. Structure minimized in 7 s, f = 3.65869. Structure minimized in 8 s, f = 7.16443. Structure minimized in 8 s, f = 4.27290. Structure minimized in 8 s, f = 5.54915. Structure minimized in 7 s, f = 3.57834. Structure minimized in 7 s, f = 4.04079. Structure minimized in 6 s, f = 2.78318. Structure minimized in 7 s, f = 3.63507. Structure minimized in 6 s, f = 2.92138. Structure minimized in 9 s, f = 4.04800. Structure minimized in 9 s, f = 3.80815. Structure minimized in 8 s, f = 3.51680. Structure minimized in 8 s, f = 4.88162. Structure minimized in 7 s, f = 2.25832. Structure minimized in 9 s, f = 4.69085. Structure minimized in 7 s, f = 3.13208. Structure minimized in 8 s, f = 3.05921. Structure minimized in 6 s, f = 4.43021. Structure minimized in 7 s, f = 2.63823. Structure minimized in 8 s, f = 6.61333. Structure minimized in 9 s, f = 2.88623. Structure minimized in 8 s, f = 4.60691. Structure minimized in 6 s, f = 3.60859. Structure minimized in 7 s, f = 3.21106. Structure minimized in 7 s, f = 4.49697. Structure minimized in 7 s, f = 4.49870. 100 structures finished in 88 s (0 s/structure). - noeassign: structure sort - noeassign: structure select 1..20 20 structures selected. - noeassign: distance short "H* Q*" structure 27660 distance constraints added. - noeassign: write upl cycle0.upl Distance constraint file "cycle0.upl" written, 27660 upper limits, 27660 assignments. =================== NOE assignment cycle 1 =================== - noeassign: ./init - init: read lib /s/src/cyana-2.0/lib/cyana.lib Library file "/s/src/cyana-2.0/lib/cyana.lib" read, 37 residue types. - init: read seq at5g39720.seq Sequence file "at5g39720.seq" read, 173 residues. - noeassign: calibration prot=at5g39720 peaks=n15no,c13no,c13ar format= constant= dref=4.0 - calibration: read prot at5g39720 unknown=warn Chemical shift list "at5g39720.prot" read, 1488 chemical shifts. - calibration: read peaks n15no format= *** WARNING: Assignment of peak 1044 not found in chemical shift list. *** WARNING: Assignment of peak 1045 not found in chemical shift list. *** WARNING: Assignment of peak 1046 not found in chemical shift list. *** WARNING: Assignment of peak 1047 not found in chemical shift list. *** WARNING: Assignment of peak 1048 not found in chemical shift list. *** WARNING: Assignment of peak 1049 not found in chemical shift list. *** WARNING: Assignment of peak 1052 not found in chemical shift list. *** WARNING: Assignment of peak 1056 not found in chemical shift list. *** WARNING: Assignment of peak 1326 not found in chemical shift list. *** WARNING: Assignment of peak 1327 not found in chemical shift list. *** WARNING: Assignment of peak 1329 not found in chemical shift list. *** WARNING: Assignment of peak 1330 not found in chemical shift list. *** WARNING: Assignment of peak 1332 not found in chemical shift list. *** WARNING: Assignment of peak 1632 not found in chemical shift list. Peak list "n15no.peaks" read, 1744 peaks, 1087 assignments. - calibration: peaks select "** list=1" 1744 of 1744 peaks, 1744 of 1744 assignments selected. - calibration: peaks set volume=abs(volume) Volume of 1744 peaks set. - calibration: peaks simplecal dref=4.0 Calibration constant for peak list 1: 6.13E+06 Upper limit set for 1744 peaks. - calibration: caltab peaks Distance bounds: -2.99 A: 194 11.1% 3.00-3.99 A: 756 43.3% 4.00-4.99 A: 710 40.7% 5.00-5.99 A: 83 4.8% 6.00- A: 0 0.0% All: 1744 100.0% - calibration: read prot at5g39720 unknown=warn append Chemical shift list "at5g39720.prot" read, 1488 chemical shifts. - calibration: read peaks c13no format= append *** WARNING: Assignment of peak 910 not found in chemical shift list. *** WARNING: Assignment of peak 1422 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 1543. *** WARNING: Assignment of peak 1897 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 1897. *** WARNING: Inconsistent heavy atom assignment for peak 2444. *** WARNING: Inconsistent heavy atom assignment for peak 2445. *** WARNING: Inconsistent heavy atom assignment for peak 2446. *** WARNING: Inconsistent heavy atom assignment for peak 2447. *** WARNING: Inconsistent heavy atom assignment for peak 2448. *** WARNING: Inconsistent heavy atom assignment for peak 2449. *** WARNING: Inconsistent heavy atom assignment for peak 2450. Peak list "c13no.peaks" read, 2203 peaks, 1174 assignments. - calibration: peaks select "** list=2" 2203 of 3947 peaks, 2203 of 3947 assignments selected. - calibration: peaks set volume=abs(volume) Volume of 2203 peaks set. - calibration: peaks simplecal dref=4.0 Calibration constant for peak list 2: 1.00E+07 Upper limit set for 2203 peaks. - calibration: caltab peaks Distance bounds: -2.99 A: 349 15.8% 3.00-3.99 A: 887 40.3% 4.00-4.99 A: 819 37.2% 5.00-5.99 A: 147 6.7% 6.00- A: 0 0.0% All: 2203 100.0% - calibration: read prot at5g39720 unknown=warn append Chemical shift list "at5g39720.prot" read, 1488 chemical shifts. - calibration: read peaks c13ar format= append *** WARNING: Assignment of peak 42 not found in chemical shift list. *** WARNING: Assignment of peak 212 not found in chemical shift list. *** WARNING: Assignment of peak 228 not found in chemical shift list. *** WARNING: Assignment of peak 42 not found in chemical shift list. *** WARNING: Assignment of peak 212 not found in chemical shift list. *** WARNING: Assignment of peak 228 not found in chemical shift list. Peak list "c13ar.peaks" read, 569 peaks, 36 assignments. - calibration: peaks select "** list=3" 569 of 4516 peaks, 569 of 4516 assignments selected. - calibration: peaks set volume=abs(volume) Volume of 569 peaks set. - calibration: peaks simplecal dref=4.0 Calibration constant for peak list 3: 3.36E+06 Upper limit set for 569 peaks. - calibration: caltab peaks Distance bounds: -2.99 A: 66 11.6% 3.00-3.99 A: 242 42.5% 4.00-4.99 A: 248 43.6% 5.00-5.99 A: 11 1.9% 6.00- A: 0 0.0% All: 569 100.0% - calibration: peaks select ** 4516 of 4516 peaks, 4516 of 4516 assignments selected. - noeassign: peaks select none 0 of 4516 peaks, 0 of 4516 assignments selected. - noeassign: peak unassign "! / **" Assignment of 4516 peaks deleted. - noeassign: peaks select "! *, *" 4516 of 4516 peaks, 4516 of 4516 assignments selected. - noeassign: read upl cycle0.upl append Distance constraint file "cycle0.upl" read, 27660 upper limits, 27660 assignments. - noeassign: assign probability=p quality=0.45 violation=v elasticity=1.0..1.0 ma tchfactor=matchfactor alignfactor=alignfactor confidence=0.5 - noeassign: peaks calibrate ** simple 2613 upper limits added, 6/24 at lower/upper bound, average 4.00 A. - noeassign: distance unique 158 duplicate distance constraints deleted. - noeassign: distance select "*, * levels=2.. multiple=ifall" 762 of 2455 distance constraints, 2223 of 5947 assignments selected. - noeassign: distance combine sort=individual equal 762 constraints: 2 unchanged, 760 combined, 0 deleted. - noeassign: distance select "*, *" 2455 of 2455 distance constraints, 8164 of 8164 assignments selected. - noeassign: distance multiple 648 distance constraints deleted. - noeassign: write upl cycle1.upl Distance constraint file "cycle1.upl" written, 1807 upper limits, 6932 assignments. - noeassign: caltab Distance bounds: -2.99 A: 65 3.6% 3.00-3.99 A: 1155 63.9% 4.00-4.99 A: 548 30.3% 5.00-5.99 A: 38 2.1% 6.00- A: 0 0.0% All: 1807 100.0% - noeassign: structcalc constraints=cycle1.upl,at5g39720.aco prefix=cycle1 - structcalc: ./init - init: read lib /s/src/cyana-2.0/lib/cyana.lib Library file "/s/src/cyana-2.0/lib/cyana.lib" read, 37 residue types. - init: read seq at5g39720.seq Sequence file "at5g39720.seq" read, 173 residues. - structcalc: readdata cycle1.upl Distance constraint file "cycle1.upl" read, 1807 upper limits, 6932 assignments. Angle constraint file "at5g39720.aco" read, 189 constraints for 189 angles. 100 structures selected. 100 random structures created (seed 434726). Structure annealed in 97 s, f = 453.822. Structure annealed in 99 s, f = 517.302. Structure annealed in 103 s, f = 712.322. Structure annealed in 103 s, f = 557.763. Structure annealed in 103 s, f = 602.879. Structure annealed in 104 s, f = 462.995. Structure annealed in 102 s, f = 546.648. Structure annealed in 101 s, f = 512.482. Structure annealed in 102 s, f = 525.015. Structure annealed in 105 s, f = 750.399. Structure annealed in 100 s, f = 736.932. Structure annealed in 98 s, f = 410.197. Structure annealed in 101 s, f = 540.099. Structure annealed in 100 s, f = 424.832. Structure annealed in 103 s, f = 679.746. Structure annealed in 102 s, f = 456.435. Structure annealed in 105 s, f = 809.886. Structure annealed in 100 s, f = 456.865. Structure annealed in 101 s, f = 571.296. Structure annealed in 104 s, f = 620.908. Structure annealed in 100 s, f = 602.320. Structure annealed in 98 s, f = 384.530. Structure annealed in 101 s, f = 505.326. Structure annealed in 102 s, f = 550.183. Structure annealed in 100 s, f = 386.304. Structure annealed in 100 s, f = 362.322. Structure annealed in 100 s, f = 513.756. Structure annealed in 102 s, f = 438.438. Structure annealed in 106 s, f = 722.663. Structure annealed in 102 s, f = 693.931. Structure annealed in 102 s, f = 758.096. Structure annealed in 100 s, f = 693.932. Structure annealed in 99 s, f = 342.431. Structure annealed in 104 s, f = 458.072. Structure annealed in 103 s, f = 640.349. Structure annealed in 101 s, f = 452.893. Structure annealed in 104 s, f = 558.275. Structure annealed in 101 s, f = 493.949. Structure annealed in 101 s, f = 550.377. Structure annealed in 102 s, f = 508.147. Structure annealed in 106 s, f = 518.899. Structure annealed in 106 s, f = 690.960. Structure annealed in 102 s, f = 595.772. Structure annealed in 99 s, f = 528.494. Structure annealed in 99 s, f = 476.936. Structure annealed in 102 s, f = 710.413. Structure annealed in 102 s, f = 646.706. Structure annealed in 104 s, f = 792.406. Structure annealed in 104 s, f = 681.756. Structure annealed in 101 s, f = 511.955. Structure annealed in 103 s, f = 673.824. Structure annealed in 102 s, f = 530.855. Structure annealed in 102 s, f = 849.396. Structure annealed in 113 s, f = 515.192. Structure annealed in 101 s, f = 763.019. Structure annealed in 114 s, f = 547.741. Structure annealed in 101 s, f = 437.937. Structure annealed in 104 s, f = 590.111. Structure annealed in 101 s, f = 457.319. Structure annealed in 100 s, f = 424.279. Structure annealed in 101 s, f = 561.077. Structure annealed in 103 s, f = 443.682. Structure annealed in 102 s, f = 603.194. Structure annealed in 101 s, f = 628.645. Structure annealed in 106 s, f = 855.496. Structure annealed in 101 s, f = 534.315. Structure annealed in 101 s, f = 489.239. Structure annealed in 103 s, f = 682.615. Structure annealed in 115 s, f = 536.528. Structure annealed in 115 s, f = 481.902. Structure annealed in 97 s, f = 486.403. Structure annealed in 99 s, f = 543.908. Structure annealed in 102 s, f = 549.913. Structure annealed in 103 s, f = 462.041. Structure annealed in 99 s, f = 479.791. Structure annealed in 101 s, f = 496.439. Structure annealed in 101 s, f = 502.351. Structure annealed in 98 s, f = 381.844. Structure annealed in 114 s, f = 435.583. Structure annealed in 118 s, f = 731.766. Structure annealed in 101 s, f = 564.999. Structure annealed in 100 s, f = 437.250. Structure annealed in 101 s, f = 372.693. Structure annealed in 101 s, f = 604.656. Structure annealed in 98 s, f = 363.406. Structure annealed in 105 s, f = 735.054. Structure annealed in 101 s, f = 437.160. Structure annealed in 100 s, f = 532.158. Structure annealed in 113 s, f = 432.825. Structure annealed in 115 s, f = 548.289. Structure annealed in 103 s, f = 867.089. Structure annealed in 103 s, f = 708.235. Structure annealed in 99 s, f = 437.273. Structure annealed in 104 s, f = 806.840. Structure annealed in 102 s, f = 565.887. Structure annealed in 101 s, f = 419.616. Structure annealed in 100 s, f = 548.489. Structure annealed in 104 s, f = 682.558. Structure annealed in 116 s, f = 548.333. Structure annealed in 108 s, f = 509.280. 100 structures finished in 1101 s (11 s/structure). Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 342.43 21 0.1258 2.56 281 175.1 0.79 8713.8674 55.00 2 362.32 19 0.1313 2.94 282 170.9 0.80 9213.7888 51.12 3 363.41 12 0.1186 1.98 320 192.9 0.75 10017.4603 64.86 4 372.69 20 0.1304 2.37 349 198.6 0.75 8313.5129 52.42 5 381.84 16 0.1311 2.73 341 188.5 0.87 9615.4848 66.98 6 384.53 21 0.1304 2.76 294 178.7 0.88 10315.6753 90.60 7 386.30 21 0.1356 3.01 319 188.9 0.98 9713.4796 53.45 8 410.20 20 0.1316 3.44 383 211.7 0.74 8716.2424 72.06 9 419.62 17 0.1373 2.79 354 208.7 0.82 10415.6351 81.88 10 424.28 17 0.1310 3.13 370 205.1 0.84 10318.3539 73.22 11 424.83 19 0.1367 3.10 343 191.2 0.89 10216.4616 62.12 12 432.82 24 0.1406 3.34 306 185.7 0.90 8316.1912 58.84 13 435.58 25 0.1376 2.95 363 211.1 0.98 9316.2553 61.97 14 437.16 23 0.1399 3.07 338 194.7 0.76 10416.5310 56.84 15 437.25 25 0.1350 2.83 338 194.6 0.83 10418.5491 63.25 16 437.27 24 0.1417 3.64 354 196.7 0.78 10115.7207 66.00 17 437.94 19 0.1384 3.03 326 190.7 0.93 10418.0427 84.45 18 438.44 22 0.1370 3.39 381 205.7 0.78 10417.6743 66.60 19 443.68 24 0.1395 2.52 381 210.3 0.90 10417.2112 81.20 20 452.89 31 0.1424 3.01 356 206.3 0.85 9917.5746 94.51 Ave 411.27 21 0.1346 2.93 339 195.3 0.84 9816.1856 67.87 +/- 32.29 4 0.0057 0.38 30 11.8 0.07 7 1.5430 12.49 Min 342.43 12 0.1186 1.98 281 170.9 0.74 8313.4796 51.12 Max 452.89 31 0.1424 3.64 383 211.7 0.98 10418.5491 94.51 Cut 1.50 0.20 5.00 Overview file "cycle1.ovw" written. PDB coordinate file "cycle1.pdb" written, 20 conformers. Computation time for cycle 1: 1160 s =================== NOE assignment cycle 2 =================== Library file "/s/src/cyana-2.0/lib/cyana.lib" read, 37 residue types. Sequence file "at5g39720.seq" read, 173 residues. Chemical shift list "at5g39720.prot" read, 1488 chemical shifts. *** WARNING: Assignment of peak 1044 not found in chemical shift list. *** WARNING: Assignment of peak 1045 not found in chemical shift list. *** WARNING: Assignment of peak 1046 not found in chemical shift list. *** WARNING: Assignment of peak 1047 not found in chemical shift list. *** WARNING: Assignment of peak 1048 not found in chemical shift list. *** WARNING: Assignment of peak 1049 not found in chemical shift list. *** WARNING: Assignment of peak 1052 not found in chemical shift list. *** WARNING: Assignment of peak 1056 not found in chemical shift list. *** WARNING: Assignment of peak 1326 not found in chemical shift list. *** WARNING: Assignment of peak 1327 not found in chemical shift list. *** WARNING: Assignment of peak 1329 not found in chemical shift list. *** WARNING: Assignment of peak 1330 not found in chemical shift list. *** WARNING: Assignment of peak 1332 not found in chemical shift list. *** WARNING: Assignment of peak 1632 not found in chemical shift list. Peak list "n15no.peaks" read, 1744 peaks, 1087 assignments. 1744 of 1744 peaks, 1744 of 1744 assignments selected. Volume of 1744 peaks set. Calibration constant for peak list 1: 6.13E+06 Upper limit set for 1744 peaks. Distance bounds: -2.99 A: 194 11.1% 3.00-3.99 A: 756 43.3% 4.00-4.99 A: 710 40.7% 5.00-5.99 A: 83 4.8% 6.00- A: 0 0.0% All: 1744 100.0% Chemical shift list "at5g39720.prot" read, 1488 chemical shifts. *** WARNING: Assignment of peak 910 not found in chemical shift list. *** WARNING: Assignment of peak 1422 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 1543. *** WARNING: Assignment of peak 1897 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 1897. *** WARNING: Inconsistent heavy atom assignment for peak 2444. *** WARNING: Inconsistent heavy atom assignment for peak 2445. *** WARNING: Inconsistent heavy atom assignment for peak 2446. *** WARNING: Inconsistent heavy atom assignment for peak 2447. *** WARNING: Inconsistent heavy atom assignment for peak 2448. *** WARNING: Inconsistent heavy atom assignment for peak 2449. *** WARNING: Inconsistent heavy atom assignment for peak 2450. Peak list "c13no.peaks" read, 2203 peaks, 1174 assignments. 2203 of 3947 peaks, 2203 of 3947 assignments selected. Volume of 2203 peaks set. Calibration constant for peak list 2: 1.00E+07 Upper limit set for 2203 peaks. Distance bounds: -2.99 A: 349 15.8% 3.00-3.99 A: 887 40.3% 4.00-4.99 A: 819 37.2% 5.00-5.99 A: 147 6.7% 6.00- A: 0 0.0% All: 2203 100.0% Chemical shift list "at5g39720.prot" read, 1488 chemical shifts. *** WARNING: Assignment of peak 42 not found in chemical shift list. *** WARNING: Assignment of peak 212 not found in chemical shift list. *** WARNING: Assignment of peak 228 not found in chemical shift list. *** WARNING: Assignment of peak 42 not found in chemical shift list. *** WARNING: Assignment of peak 212 not found in chemical shift list. *** WARNING: Assignment of peak 228 not found in chemical shift list. Peak list "c13ar.peaks" read, 569 peaks, 36 assignments. 569 of 4516 peaks, 569 of 4516 assignments selected. Volume of 569 peaks set. Calibration constant for peak list 3: 3.36E+06 Upper limit set for 569 peaks. Distance bounds: -2.99 A: 66 11.6% 3.00-3.99 A: 242 42.5% 4.00-4.99 A: 248 43.6% 5.00-5.99 A: 11 1.9% 6.00- A: 0 0.0% All: 569 100.0% 4516 of 4516 peaks, 4516 of 4516 assignments selected. 0 of 4516 peaks, 0 of 4516 assignments selected. Assignment of 4516 peaks deleted. 4516 of 4516 peaks, 4516 of 4516 assignments selected. Distance constraint file "cycle1.upl" read, 1807 upper limits, 6932 assignments. PDB coordinate file "cycle1.pdb" read, 20 conformers. Distance constraint file "cycle0.upl" read, 27660 upper limits, 27660 assignments. 2599 upper limits added, 7/21 at lower/upper bound, average 3.98 A. 463 duplicate distance constraints deleted. 648 of 2136 distance constraints, 764 of 2663 assignments selected. 648 constraints: 0 unchanged, 648 combined, 0 deleted. 2136 of 2136 distance constraints, 3427 of 3427 assignments selected. 542 distance constraints deleted. Distance constraint file "cycle2.upl" written, 1594 upper limits, 2751 assignments. Distance bounds: -2.99 A: 74 4.6% 3.00-3.99 A: 1035 64.9% 4.00-4.99 A: 451 28.3% 5.00-5.99 A: 33 2.1% 6.00- A: 0 0.0% All: 1594 100.0% Library file "/s/src/cyana-2.0/lib/cyana.lib" read, 37 residue types. Sequence file "at5g39720.seq" read, 173 residues. Distance constraint file "cycle2.upl" read, 1594 upper limits, 2751 assignments. Angle constraint file "at5g39720.aco" read, 189 constraints for 189 angles. 100 structures selected. 100 random structures created (seed 434726). Structure annealed in 67 s, f = 155.059. Structure annealed in 65 s, f = 171.241. Structure annealed in 69 s, f = 263.475. Structure annealed in 68 s, f = 214.271. Structure annealed in 68 s, f = 239.838. Structure annealed in 69 s, f = 180.284. Structure annealed in 70 s, f = 259.258. Structure annealed in 67 s, f = 198.271. Structure annealed in 69 s, f = 204.955. Structure annealed in 69 s, f = 227.647. Structure annealed in 66 s, f = 170.305. Structure annealed in 68 s, f = 160.587. Structure annealed in 66 s, f = 156.540. Structure annealed in 68 s, f = 155.243. Structure annealed in 66 s, f = 194.301. Structure annealed in 68 s, f = 226.355. Structure annealed in 70 s, f = 238.875. Structure annealed in 67 s, f = 199.682. Structure annealed in 69 s, f = 152.917. Structure annealed in 68 s, f = 169.094. Structure annealed in 65 s, f = 125.592. Structure annealed in 68 s, f = 173.471. Structure annealed in 66 s, f = 151.598. Structure annealed in 66 s, f = 199.345. Structure annealed in 67 s, f = 143.022. Structure annealed in 67 s, f = 232.242. Structure annealed in 69 s, f = 185.325. Structure annealed in 69 s, f = 186.602. Structure annealed in 69 s, f = 204.157. Structure annealed in 71 s, f = 166.192. Structure annealed in 67 s, f = 151.440. Structure annealed in 66 s, f = 165.253. Structure annealed in 69 s, f = 218.246. Structure annealed in 68 s, f = 207.589. Structure annealed in 69 s, f = 208.113. Structure annealed in 72 s, f = 164.083. Structure annealed in 67 s, f = 180.083. Structure annealed in 69 s, f = 241.493. Structure annealed in 66 s, f = 148.942. Structure annealed in 69 s, f = 112.218. Structure annealed in 76 s, f = 168.278. Structure annealed in 69 s, f = 122.678. Structure annealed in 69 s, f = 157.044. Structure annealed in 70 s, f = 197.622. Structure annealed in 67 s, f = 150.977. Structure annealed in 67 s, f = 198.360. Structure annealed in 67 s, f = 201.770. Structure annealed in 71 s, f = 140.136. Structure annealed in 78 s, f = 182.374. Structure annealed in 69 s, f = 232.281. Structure annealed in 66 s, f = 177.497. Structure annealed in 66 s, f = 141.301. Structure annealed in 79 s, f = 165.344. Structure annealed in 68 s, f = 118.632. Structure annealed in 66 s, f = 137.542. Structure annealed in 67 s, f = 161.085. Structure annealed in 71 s, f = 203.363. Structure annealed in 70 s, f = 212.858. Structure annealed in 68 s, f = 192.866. Structure annealed in 81 s, f = 185.164. Structure annealed in 69 s, f = 277.958. Structure annealed in 67 s, f = 149.030. Structure annealed in 70 s, f = 238.348. Structure annealed in 68 s, f = 144.881. Structure annealed in 68 s, f = 139.736. Structure annealed in 69 s, f = 235.830. Structure annealed in 66 s, f = 240.288. Structure annealed in 69 s, f = 110.997. Structure annealed in 80 s, f = 174.080. Structure annealed in 84 s, f = 178.024. Structure annealed in 69 s, f = 148.486. Structure annealed in 67 s, f = 172.288. Structure annealed in 68 s, f = 229.929. Structure annealed in 67 s, f = 167.717. Structure annealed in 69 s, f = 191.323. Structure annealed in 67 s, f = 152.442. Structure annealed in 70 s, f = 170.447. Structure annealed in 69 s, f = 270.843. Structure annealed in 81 s, f = 215.303. Structure annealed in 83 s, f = 178.304. Structure annealed in 70 s, f = 180.020. Structure annealed in 69 s, f = 235.104. Structure annealed in 66 s, f = 106.878. Structure annealed in 69 s, f = 170.076. Structure annealed in 66 s, f = 159.477. Structure annealed in 70 s, f = 195.128. Structure annealed in 70 s, f = 148.464. Structure annealed in 69 s, f = 162.786. Structure annealed in 81 s, f = 131.383. Structure annealed in 66 s, f = 171.247. Structure annealed in 67 s, f = 162.184. Structure annealed in 68 s, f = 206.314. Structure annealed in 67 s, f = 207.407. Structure annealed in 84 s, f = 132.391. Structure annealed in 70 s, f = 216.915. Structure annealed in 67 s, f = 134.570. Structure annealed in 67 s, f = 185.758. Structure annealed in 67 s, f = 194.111. Structure annealed in 69 s, f = 236.040. Structure annealed in 56 s, f = 169.308. 100 structures finished in 737 s (7 s/structure). Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 106.88 18 0.1161 1.94 84 64.4 0.47 45 6.0885 26.31 2 111.00 22 0.1180 1.87 82 65.2 0.44 44 6.6597 37.23 3 112.22 15 0.1180 2.08 90 69.2 0.60 56 6.3347 23.24 4 118.63 18 0.1172 1.72 102 72.7 0.50 55 7.7451 30.97 5 122.68 21 0.1227 2.24 97 72.6 0.56 57 6.6899 35.12 6 125.59 17 0.1220 1.77 100 80.2 0.60 55 7.2509 35.24 7 131.38 23 0.1253 1.91 100 75.7 0.55 59 7.8128 50.83 8 132.39 24 0.1243 1.76 118 84.7 0.91 56 7.0140 48.03 9 134.57 23 0.1235 2.04 99 78.0 0.55 68 8.8688 41.77 10 137.54 21 0.1272 1.78 90 76.7 0.51 69 8.7151 38.47 11 139.74 31 0.1249 1.67 118 83.4 0.68 56 8.9656 53.77 12 140.14 22 0.1254 2.00 117 91.4 0.63 69 8.4509 33.39 13 141.30 27 0.1213 1.68 107 79.8 0.83 6310.0192 51.76 14 143.02 24 0.1279 1.91 103 77.3 0.59 65 9.3576 46.59 15 144.88 23 0.1310 1.78 117 80.2 0.67 65 8.2462 43.98 16 148.46 23 0.1294 2.49 130 97.9 0.69 60 7.6199 39.88 17 148.49 30 0.1308 2.21 112 85.7 0.52 77 8.9057 37.19 18 148.94 25 0.1333 2.15 122 85.5 0.68 61 8.1879 44.31 19 149.03 27 0.1314 1.87 106 83.6 0.60 72 9.0295 38.57 20 150.98 27 0.1316 1.82 149 98.5 0.63 70 7.9195 31.31 Ave 134.39 23 0.1251 1.93 107 80.1 0.61 61 7.9941 39.40 +/- 13.55 4 0.0051 0.21 16 9.0 0.11 8 1.0493 8.12 Min 106.88 15 0.1161 1.67 82 64.4 0.44 44 6.0885 23.24 Max 150.98 31 0.1333 2.49 149 98.5 0.91 7710.0192 53.77 Cut 0.90 0.20 5.00 Overview file "cycle2.ovw" written. PDB coordinate file "cycle2.pdb" written, 20 conformers. Computation time for cycle 2: 789 s =================== NOE assignment cycle 3 =================== Library file "/s/src/cyana-2.0/lib/cyana.lib" read, 37 residue types. Sequence file "at5g39720.seq" read, 173 residues. Chemical shift list "at5g39720.prot" read, 1488 chemical shifts. *** WARNING: Assignment of peak 1044 not found in chemical shift list. *** WARNING: Assignment of peak 1045 not found in chemical shift list. *** WARNING: Assignment of peak 1046 not found in chemical shift list. *** WARNING: Assignment of peak 1047 not found in chemical shift list. *** WARNING: Assignment of peak 1048 not found in chemical shift list. *** WARNING: Assignment of peak 1049 not found in chemical shift list. *** WARNING: Assignment of peak 1052 not found in chemical shift list. *** WARNING: Assignment of peak 1056 not found in chemical shift list. *** WARNING: Assignment of peak 1326 not found in chemical shift list. *** WARNING: Assignment of peak 1327 not found in chemical shift list. *** WARNING: Assignment of peak 1329 not found in chemical shift list. *** WARNING: Assignment of peak 1330 not found in chemical shift list. *** WARNING: Assignment of peak 1332 not found in chemical shift list. *** WARNING: Assignment of peak 1632 not found in chemical shift list. Peak list "n15no.peaks" read, 1744 peaks, 1087 assignments. 1744 of 1744 peaks, 1744 of 1744 assignments selected. Volume of 1744 peaks set. Calibration constant for peak list 1: 6.13E+06 Upper limit set for 1744 peaks. Distance bounds: -2.99 A: 194 11.1% 3.00-3.99 A: 756 43.3% 4.00-4.99 A: 710 40.7% 5.00-5.99 A: 83 4.8% 6.00- A: 0 0.0% All: 1744 100.0% Chemical shift list "at5g39720.prot" read, 1488 chemical shifts. *** WARNING: Assignment of peak 910 not found in chemical shift list. *** WARNING: Assignment of peak 1422 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 1543. *** WARNING: Assignment of peak 1897 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 1897. *** WARNING: Inconsistent heavy atom assignment for peak 2444. *** WARNING: Inconsistent heavy atom assignment for peak 2445. *** WARNING: Inconsistent heavy atom assignment for peak 2446. *** WARNING: Inconsistent heavy atom assignment for peak 2447. *** WARNING: Inconsistent heavy atom assignment for peak 2448. *** WARNING: Inconsistent heavy atom assignment for peak 2449. *** WARNING: Inconsistent heavy atom assignment for peak 2450. Peak list "c13no.peaks" read, 2203 peaks, 1174 assignments. 2203 of 3947 peaks, 2203 of 3947 assignments selected. Volume of 2203 peaks set. Calibration constant for peak list 2: 1.00E+07 Upper limit set for 2203 peaks. Distance bounds: -2.99 A: 349 15.8% 3.00-3.99 A: 887 40.3% 4.00-4.99 A: 819 37.2% 5.00-5.99 A: 147 6.7% 6.00- A: 0 0.0% All: 2203 100.0% Chemical shift list "at5g39720.prot" read, 1488 chemical shifts. *** WARNING: Assignment of peak 42 not found in chemical shift list. *** WARNING: Assignment of peak 212 not found in chemical shift list. *** WARNING: Assignment of peak 228 not found in chemical shift list. *** WARNING: Assignment of peak 42 not found in chemical shift list. *** WARNING: Assignment of peak 212 not found in chemical shift list. *** WARNING: Assignment of peak 228 not found in chemical shift list. Peak list "c13ar.peaks" read, 569 peaks, 36 assignments. 569 of 4516 peaks, 569 of 4516 assignments selected. Volume of 569 peaks set. Calibration constant for peak list 3: 3.36E+06 Upper limit set for 569 peaks. Distance bounds: -2.99 A: 66 11.6% 3.00-3.99 A: 242 42.5% 4.00-4.99 A: 248 43.6% 5.00-5.99 A: 11 1.9% 6.00- A: 0 0.0% All: 569 100.0% 4516 of 4516 peaks, 4516 of 4516 assignments selected. 0 of 4516 peaks, 0 of 4516 assignments selected. Assignment of 4516 peaks deleted. 4516 of 4516 peaks, 4516 of 4516 assignments selected. Distance constraint file "cycle2.upl" read, 1594 upper limits, 2751 assignments. PDB coordinate file "cycle2.pdb" read, 20 conformers. Distance constraint file "cycle0.upl" read, 27660 upper limits, 27660 assignments. 2487 upper limits added, 7/20 at lower/upper bound, average 3.97 A. 480 duplicate distance constraints deleted. 534 distance constraints deleted. Distance constraint file "cycle3.upl" written, 1473 upper limits, 1724 assignments. Distance bounds: -2.99 A: 56 3.8% 3.00-3.99 A: 706 47.9% 4.00-4.99 A: 627 42.6% 5.00-5.99 A: 83 5.6% 6.00- A: 0 0.0% All: 1473 100.0% Library file "/s/src/cyana-2.0/lib/cyana.lib" read, 37 residue types. Sequence file "at5g39720.seq" read, 173 residues. Distance constraint file "cycle3.upl" read, 1473 upper limits, 1724 assignments. Angle constraint file "at5g39720.aco" read, 189 constraints for 189 angles. 100 structures selected. 100 random structures created (seed 434726). Structure annealed in 66 s, f = 341.672. Structure annealed in 66 s, f = 402.866. Structure annealed in 68 s, f = 480.290. Structure annealed in 66 s, f = 201.765. Structure annealed in 65 s, f = 205.570. Structure annealed in 66 s, f = 329.019. Structure annealed in 65 s, f = 214.593. Structure annealed in 64 s, f = 173.902. Structure annealed in 65 s, f = 218.611. Structure annealed in 64 s, f = 181.166. Structure annealed in 65 s, f = 222.613. Structure annealed in 65 s, f = 235.438. Structure annealed in 65 s, f = 235.187. Structure annealed in 65 s, f = 316.774. Structure annealed in 66 s, f = 223.848. Structure annealed in 67 s, f = 251.016. Structure annealed in 66 s, f = 438.759. Structure annealed in 65 s, f = 232.190. Structure annealed in 67 s, f = 518.143. Structure annealed in 66 s, f = 198.692. Structure annealed in 65 s, f = 215.487. Structure annealed in 67 s, f = 425.524. Structure annealed in 66 s, f = 234.602. Structure annealed in 67 s, f = 256.476. Structure annealed in 65 s, f = 394.612. Structure annealed in 65 s, f = 170.865. Structure annealed in 67 s, f = 235.253. Structure annealed in 66 s, f = 320.834. Structure annealed in 66 s, f = 227.743. Structure annealed in 66 s, f = 261.628. Structure annealed in 68 s, f = 263.404. Structure annealed in 68 s, f = 318.427. Structure annealed in 71 s, f = 303.179. Structure annealed in 67 s, f = 264.690. Structure annealed in 65 s, f = 237.801. Structure annealed in 67 s, f = 366.376. Structure annealed in 64 s, f = 288.404. Structure annealed in 66 s, f = 186.394. Structure annealed in 66 s, f = 244.976. Structure annealed in 73 s, f = 405.520. Structure annealed in 66 s, f = 166.211. Structure annealed in 66 s, f = 306.841. Structure annealed in 65 s, f = 186.410. Structure annealed in 65 s, f = 311.734. Structure annealed in 67 s, f = 362.511. Structure annealed in 64 s, f = 202.992. Structure annealed in 66 s, f = 188.240. Structure annealed in 66 s, f = 322.348. Structure annealed in 75 s, f = 180.387. Structure annealed in 74 s, f = 290.740. Structure annealed in 66 s, f = 231.166. Structure annealed in 68 s, f = 373.853. Structure annealed in 65 s, f = 202.896. Structure annealed in 66 s, f = 407.233. Structure annealed in 67 s, f = 209.467. Structure annealed in 64 s, f = 383.016. Structure annealed in 65 s, f = 212.540. Structure annealed in 63 s, f = 289.456. Structure annealed in 80 s, f = 322.347. Structure annealed in 83 s, f = 392.270. Structure annealed in 65 s, f = 185.676. Structure annealed in 64 s, f = 272.510. Structure annealed in 64 s, f = 164.648. Structure annealed in 67 s, f = 433.404. Structure annealed in 68 s, f = 223.551. Structure annealed in 65 s, f = 210.169. Structure annealed in 66 s, f = 256.628. Structure annealed in 66 s, f = 249.327. Structure annealed in 81 s, f = 333.174. Structure annealed in 83 s, f = 202.926. Structure annealed in 64 s, f = 206.094. Structure annealed in 66 s, f = 360.305. Structure annealed in 65 s, f = 273.767. Structure annealed in 66 s, f = 342.603. Structure annealed in 65 s, f = 354.726. Structure annealed in 66 s, f = 299.972. Structure annealed in 64 s, f = 226.848. Structure annealed in 67 s, f = 269.637. Structure annealed in 82 s, f = 259.999. Structure annealed in 81 s, f = 223.915. Structure annealed in 66 s, f = 319.331. Structure annealed in 67 s, f = 258.777. Structure annealed in 67 s, f = 296.266. Structure annealed in 65 s, f = 394.495. Structure annealed in 64 s, f = 182.700. Structure annealed in 64 s, f = 224.511. Structure annealed in 64 s, f = 207.616. Structure annealed in 64 s, f = 375.715. Structure annealed in 66 s, f = 344.518. Structure annealed in 65 s, f = 210.335. Structure annealed in 67 s, f = 369.861. Structure annealed in 67 s, f = 326.960. Structure annealed in 67 s, f = 357.654. Structure annealed in 67 s, f = 360.692. Structure annealed in 67 s, f = 268.122. Structure annealed in 66 s, f = 217.880. Structure annealed in 80 s, f = 167.856. Structure annealed in 83 s, f = 564.478. Structure annealed in 53 s, f = 256.281. Structure annealed in 52 s, f = 189.171. 100 structures finished in 716 s (7 s/structure). Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 164.65 87 0.1819 2.39 152 103.1 0.68 60 7.1753 28.47 2 166.21 73 0.1799 2.06 163 107.3 0.74 48 6.8380 38.49 3 167.86 85 0.1833 2.98 144 104.8 0.63 52 7.8838 43.27 4 170.86 82 0.1752 1.85 179 114.8 0.70 61 9.0555 46.68 5 173.90 79 0.1841 2.42 161 103.3 0.63 64 8.4907 37.50 6 180.39 83 0.1885 2.43 168 110.9 0.64 59 8.0160 37.91 7 181.17 99 0.1911 2.47 164 105.3 0.67 63 7.9298 36.13 8 182.70 92 0.1874 2.43 168 110.9 0.62 63 8.5568 40.11 9 185.68 95 0.1938 2.47 171 114.3 0.70 62 7.5608 35.49 10 186.39 100 0.1950 2.33 166 111.8 0.60 56 7.6199 32.61 11 186.41 97 0.1935 2.18 166 115.5 0.62 52 7.2890 37.49 12 188.24 114 0.1961 2.47 173 114.8 0.84 57 7.5216 40.78 13 189.17 85 0.1924 2.69 177 118.4 0.73 61 8.0031 34.54 14 198.69 106 0.1957 2.20 177 118.4 0.57 64 9.6759 51.18 15 201.76 88 0.1936 2.68 188 118.2 0.62 60 9.8417 48.85 16 202.89 90 0.1999 2.90 201 121.6 0.78 72 7.8459 31.66 17 202.93 97 0.1974 2.38 203 135.2 0.75 66 7.8896 39.91 18 202.99 102 0.2052 2.27 156 107.2 0.88 53 8.5595 38.34 19 205.57 96 0.1904 2.04 169 109.4 0.75 5711.7327 63.20 20 206.09 90 0.2029 2.82 175 112.8 0.74 74 9.2488 39.67 Ave 187.23 92 0.1914 2.42 171 112.9 0.70 60 8.3367 40.11 +/- 13.53 10 0.0075 0.28 14 7.3 0.08 6 1.1082 7.55 Min 164.65 73 0.1752 1.85 144 103.1 0.57 48 6.8380 28.47 Max 206.09 114 0.2052 2.98 203 135.2 0.88 7411.7327 63.20 Cut 0.60 0.20 5.00 Overview file "cycle3.ovw" written. PDB coordinate file "cycle3.pdb" written, 20 conformers. Computation time for cycle 3: 764 s =================== NOE assignment cycle 4 =================== Library file "/s/src/cyana-2.0/lib/cyana.lib" read, 37 residue types. Sequence file "at5g39720.seq" read, 173 residues. Chemical shift list "at5g39720.prot" read, 1488 chemical shifts. *** WARNING: Assignment of peak 1044 not found in chemical shift list. *** WARNING: Assignment of peak 1045 not found in chemical shift list. *** WARNING: Assignment of peak 1046 not found in chemical shift list. *** WARNING: Assignment of peak 1047 not found in chemical shift list. *** WARNING: Assignment of peak 1048 not found in chemical shift list. *** WARNING: Assignment of peak 1049 not found in chemical shift list. *** WARNING: Assignment of peak 1052 not found in chemical shift list. *** WARNING: Assignment of peak 1056 not found in chemical shift list. *** WARNING: Assignment of peak 1326 not found in chemical shift list. *** WARNING: Assignment of peak 1327 not found in chemical shift list. *** WARNING: Assignment of peak 1329 not found in chemical shift list. *** WARNING: Assignment of peak 1330 not found in chemical shift list. *** WARNING: Assignment of peak 1332 not found in chemical shift list. *** WARNING: Assignment of peak 1632 not found in chemical shift list. Peak list "n15no.peaks" read, 1744 peaks, 1087 assignments. 1744 of 1744 peaks, 1744 of 1744 assignments selected. Volume of 1744 peaks set. Calibration constant for peak list 1: 6.13E+06 Upper limit set for 1744 peaks. Distance bounds: -2.99 A: 194 11.1% 3.00-3.99 A: 756 43.3% 4.00-4.99 A: 710 40.7% 5.00-5.99 A: 83 4.8% 6.00- A: 0 0.0% All: 1744 100.0% Chemical shift list "at5g39720.prot" read, 1488 chemical shifts. *** WARNING: Assignment of peak 910 not found in chemical shift list. *** WARNING: Assignment of peak 1422 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 1543. *** WARNING: Assignment of peak 1897 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 1897. *** WARNING: Inconsistent heavy atom assignment for peak 2444. *** WARNING: Inconsistent heavy atom assignment for peak 2445. *** WARNING: Inconsistent heavy atom assignment for peak 2446. *** WARNING: Inconsistent heavy atom assignment for peak 2447. *** WARNING: Inconsistent heavy atom assignment for peak 2448. *** WARNING: Inconsistent heavy atom assignment for peak 2449. *** WARNING: Inconsistent heavy atom assignment for peak 2450. Peak list "c13no.peaks" read, 2203 peaks, 1174 assignments. 2203 of 3947 peaks, 2203 of 3947 assignments selected. Volume of 2203 peaks set. Calibration constant for peak list 2: 1.00E+07 Upper limit set for 2203 peaks. Distance bounds: -2.99 A: 349 15.8% 3.00-3.99 A: 887 40.3% 4.00-4.99 A: 819 37.2% 5.00-5.99 A: 147 6.7% 6.00- A: 0 0.0% All: 2203 100.0% Chemical shift list "at5g39720.prot" read, 1488 chemical shifts. *** WARNING: Assignment of peak 42 not found in chemical shift list. *** WARNING: Assignment of peak 212 not found in chemical shift list. *** WARNING: Assignment of peak 228 not found in chemical shift list. *** WARNING: Assignment of peak 42 not found in chemical shift list. *** WARNING: Assignment of peak 212 not found in chemical shift list. *** WARNING: Assignment of peak 228 not found in chemical shift list. Peak list "c13ar.peaks" read, 569 peaks, 36 assignments. 569 of 4516 peaks, 569 of 4516 assignments selected. Volume of 569 peaks set. Calibration constant for peak list 3: 3.36E+06 Upper limit set for 569 peaks. Distance bounds: -2.99 A: 66 11.6% 3.00-3.99 A: 242 42.5% 4.00-4.99 A: 248 43.6% 5.00-5.99 A: 11 1.9% 6.00- A: 0 0.0% All: 569 100.0% 4516 of 4516 peaks, 4516 of 4516 assignments selected. 0 of 4516 peaks, 0 of 4516 assignments selected. Assignment of 4516 peaks deleted. 4516 of 4516 peaks, 4516 of 4516 assignments selected. Distance constraint file "cycle3.upl" read, 1473 upper limits, 1724 assignments. PDB coordinate file "cycle3.pdb" read, 20 conformers. Distance constraint file "cycle0.upl" read, 27660 upper limits, 27660 assignments. 2484 upper limits added, 3/81 at lower/upper bound, average 4.12 A. 491 duplicate distance constraints deleted. 534 distance constraints deleted. Distance constraint file "cycle4.upl" written, 1459 upper limits, 1706 assignments. Distance bounds: -2.99 A: 43 2.9% 3.00-3.99 A: 523 35.8% 4.00-4.99 A: 679 46.5% 5.00-5.99 A: 214 14.7% 6.00- A: 0 0.0% All: 1459 100.0% Library file "/s/src/cyana-2.0/lib/cyana.lib" read, 37 residue types. Sequence file "at5g39720.seq" read, 173 residues. Distance constraint file "cycle4.upl" read, 1459 upper limits, 1706 assignments. Angle constraint file "at5g39720.aco" read, 189 constraints for 189 angles. 100 structures selected. 100 random structures created (seed 434726). Structure annealed in 62 s, f = 62.5655. Structure annealed in 64 s, f = 189.912. Structure annealed in 64 s, f = 167.677. Structure annealed in 65 s, f = 217.544. Structure annealed in 64 s, f = 162.431. Structure annealed in 61 s, f = 63.9786. Structure annealed in 61 s, f = 59.7642. Structure annealed in 61 s, f = 65.0033. Structure annealed in 62 s, f = 90.3171. Structure annealed in 63 s, f = 192.100. Structure annealed in 62 s, f = 70.4724. Structure annealed in 62 s, f = 109.367. Structure annealed in 63 s, f = 138.566. Structure annealed in 64 s, f = 254.451. Structure annealed in 62 s, f = 160.362. Structure annealed in 61 s, f = 47.9566. Structure annealed in 59 s, f = 64.0053. Structure annealed in 59 s, f = 56.3108. Structure annealed in 63 s, f = 67.3011. Structure annealed in 61 s, f = 73.1587. Structure annealed in 59 s, f = 60.0843. Structure annealed in 61 s, f = 100.366. Structure annealed in 62 s, f = 66.1450. Structure annealed in 62 s, f = 72.4438. Structure annealed in 62 s, f = 172.378. Structure annealed in 61 s, f = 66.6489. Structure annealed in 61 s, f = 138.614. Structure annealed in 62 s, f = 133.059. Structure annealed in 61 s, f = 54.0283. Structure annealed in 61 s, f = 42.4977. Structure annealed in 65 s, f = 242.923. Structure annealed in 62 s, f = 128.418. Structure annealed in 64 s, f = 208.136. Structure annealed in 65 s, f = 329.202. Structure annealed in 63 s, f = 53.1742. Structure annealed in 60 s, f = 53.4121. Structure annealed in 65 s, f = 85.2640. Structure annealed in 63 s, f = 243.836. Structure annealed in 59 s, f = 54.3322. Structure annealed in 65 s, f = 145.446. Structure annealed in 60 s, f = 63.7404. Structure annealed in 60 s, f = 75.6840. Structure annealed in 64 s, f = 196.623. Structure annealed in 63 s, f = 212.876. Structure annealed in 62 s, f = 52.8366. Structure annealed in 62 s, f = 37.3044. Structure annealed in 62 s, f = 64.5171. Structure annealed in 60 s, f = 82.8087. Structure annealed in 71 s, f = 88.8107. Structure annealed in 70 s, f = 89.6276. Structure annealed in 61 s, f = 42.4535. Structure annealed in 61 s, f = 65.5784. Structure annealed in 61 s, f = 55.3984. Structure annealed in 62 s, f = 58.4500. Structure annealed in 61 s, f = 80.5881. Structure annealed in 61 s, f = 46.9597. Structure annealed in 62 s, f = 48.6819. Structure annealed in 61 s, f = 83.5430. Structure annealed in 75 s, f = 346.402. Structure annealed in 74 s, f = 55.9099. Structure annealed in 63 s, f = 116.704. Structure annealed in 63 s, f = 63.4535. Structure annealed in 64 s, f = 165.836. Structure annealed in 61 s, f = 54.5028. Structure annealed in 62 s, f = 49.6338. Structure annealed in 62 s, f = 80.5454. Structure annealed in 61 s, f = 88.6222. Structure annealed in 60 s, f = 64.6297. Structure annealed in 72 s, f = 66.9487. Structure annealed in 77 s, f = 39.9154. Structure annealed in 62 s, f = 37.4126. Structure annealed in 61 s, f = 57.2238. Structure annealed in 61 s, f = 41.6445. Structure annealed in 60 s, f = 115.784. Structure annealed in 61 s, f = 86.0868. Structure annealed in 60 s, f = 33.2055. Structure annealed in 64 s, f = 150.724. Structure annealed in 62 s, f = 72.2454. Structure annealed in 76 s, f = 61.1325. Structure annealed in 79 s, f = 95.1523. Structure annealed in 62 s, f = 57.3968. Structure annealed in 62 s, f = 190.485. Structure annealed in 62 s, f = 67.7055. Structure annealed in 59 s, f = 59.1840. Structure annealed in 63 s, f = 119.580. Structure annealed in 63 s, f = 54.1743. Structure annealed in 60 s, f = 55.7528. Structure annealed in 60 s, f = 71.6183. Structure annealed in 78 s, f = 83.1229. Structure annealed in 61 s, f = 133.473. Structure annealed in 62 s, f = 50.2547. Structure annealed in 61 s, f = 56.0900. Structure annealed in 61 s, f = 35.1816. Structure annealed in 64 s, f = 248.403. Structure annealed in 62 s, f = 118.132. Structure annealed in 63 s, f = 90.8639. Structure annealed in 60 s, f = 56.0626. Structure annealed in 71 s, f = 53.8617. Structure annealed in 53 s, f = 293.126. Structure annealed in 50 s, f = 63.2439. 100 structures finished in 673 s (6 s/structure). Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 33.21 37 0.0672 1.44 45 48.1 0.43 33 3.9954 19.01 2 35.18 42 0.0676 0.94 60 51.8 0.44 27 4.1192 17.11 3 37.30 41 0.0693 1.38 56 55.2 0.52 24 4.1532 19.96 4 37.41 48 0.0695 0.96 57 55.3 0.57 34 4.0484 16.89 5 39.92 39 0.0688 0.99 66 56.0 0.64 30 4.2392 17.26 6 41.64 51 0.0769 1.03 54 54.5 0.55 33 4.3855 17.31 7 42.45 52 0.0746 0.93 65 59.8 0.43 37 4.5472 20.30 8 42.50 50 0.0764 1.17 58 57.0 0.50 31 4.2669 18.95 9 46.96 52 0.0818 1.43 64 57.9 0.51 42 5.1197 21.42 10 47.96 48 0.0789 1.40 77 61.1 0.56 32 4.9886 23.90 11 48.68 59 0.0745 0.86 68 58.8 0.58 51 6.1893 30.33 12 49.63 56 0.0882 1.57 61 52.7 0.86 39 4.7081 18.52 13 50.25 62 0.0847 1.06 70 61.7 0.67 42 4.6708 20.81 14 52.84 53 0.0809 1.34 72 60.8 0.58 42 6.1689 27.25 15 53.17 64 0.0832 1.15 77 68.3 0.61 35 5.3838 31.40 16 53.41 58 0.0929 1.89 60 57.2 0.47 47 5.1564 26.65 17 53.86 58 0.0934 1.75 63 56.9 0.46 40 5.1582 25.94 18 54.03 57 0.0791 1.00 78 67.9 0.56 44 6.3204 34.93 19 54.17 57 0.0765 1.18 73 68.6 0.51 57 6.8325 36.72 20 54.33 55 0.0931 1.85 57 58.0 0.48 45 5.2071 25.27 Ave 46.45 52 0.0789 1.27 64 58.4 0.55 38 4.9829 23.50 +/- 6.95 7 0.0082 0.31 8 5.2 0.10 8 0.8195 5.95 Min 33.21 37 0.0672 0.86 45 48.1 0.43 24 3.9954 16.89 Max 54.33 64 0.0934 1.89 78 68.6 0.86 57 6.8325 36.72 Cut 0.30 0.20 5.00 Overview file "cycle4.ovw" written. PDB coordinate file "cycle4.pdb" written, 20 conformers. Computation time for cycle 4: 720 s =================== NOE assignment cycle 5 =================== Library file "/s/src/cyana-2.0/lib/cyana.lib" read, 37 residue types. Sequence file "at5g39720.seq" read, 173 residues. Chemical shift list "at5g39720.prot" read, 1488 chemical shifts. *** WARNING: Assignment of peak 1044 not found in chemical shift list. *** WARNING: Assignment of peak 1045 not found in chemical shift list. *** WARNING: Assignment of peak 1046 not found in chemical shift list. *** WARNING: Assignment of peak 1047 not found in chemical shift list. *** WARNING: Assignment of peak 1048 not found in chemical shift list. *** WARNING: Assignment of peak 1049 not found in chemical shift list. *** WARNING: Assignment of peak 1052 not found in chemical shift list. *** WARNING: Assignment of peak 1056 not found in chemical shift list. *** WARNING: Assignment of peak 1326 not found in chemical shift list. *** WARNING: Assignment of peak 1327 not found in chemical shift list. *** WARNING: Assignment of peak 1329 not found in chemical shift list. *** WARNING: Assignment of peak 1330 not found in chemical shift list. *** WARNING: Assignment of peak 1332 not found in chemical shift list. *** WARNING: Assignment of peak 1632 not found in chemical shift list. Peak list "n15no.peaks" read, 1744 peaks, 1087 assignments. 1744 of 1744 peaks, 1744 of 1744 assignments selected. Volume of 1744 peaks set. Calibration constant for peak list 1: 6.13E+06 Upper limit set for 1744 peaks. Distance bounds: -2.99 A: 194 11.1% 3.00-3.99 A: 756 43.3% 4.00-4.99 A: 710 40.7% 5.00-5.99 A: 83 4.8% 6.00- A: 0 0.0% All: 1744 100.0% Chemical shift list "at5g39720.prot" read, 1488 chemical shifts. *** WARNING: Assignment of peak 910 not found in chemical shift list. *** WARNING: Assignment of peak 1422 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 1543. *** WARNING: Assignment of peak 1897 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 1897. *** WARNING: Inconsistent heavy atom assignment for peak 2444. *** WARNING: Inconsistent heavy atom assignment for peak 2445. *** WARNING: Inconsistent heavy atom assignment for peak 2446. *** WARNING: Inconsistent heavy atom assignment for peak 2447. *** WARNING: Inconsistent heavy atom assignment for peak 2448. *** WARNING: Inconsistent heavy atom assignment for peak 2449. *** WARNING: Inconsistent heavy atom assignment for peak 2450. Peak list "c13no.peaks" read, 2203 peaks, 1174 assignments. 2203 of 3947 peaks, 2203 of 3947 assignments selected. Volume of 2203 peaks set. Calibration constant for peak list 2: 1.00E+07 Upper limit set for 2203 peaks. Distance bounds: -2.99 A: 349 15.8% 3.00-3.99 A: 887 40.3% 4.00-4.99 A: 819 37.2% 5.00-5.99 A: 147 6.7% 6.00- A: 0 0.0% All: 2203 100.0% Chemical shift list "at5g39720.prot" read, 1488 chemical shifts. *** WARNING: Assignment of peak 42 not found in chemical shift list. *** WARNING: Assignment of peak 212 not found in chemical shift list. *** WARNING: Assignment of peak 228 not found in chemical shift list. *** WARNING: Assignment of peak 42 not found in chemical shift list. *** WARNING: Assignment of peak 212 not found in chemical shift list. *** WARNING: Assignment of peak 228 not found in chemical shift list. Peak list "c13ar.peaks" read, 569 peaks, 36 assignments. 569 of 4516 peaks, 569 of 4516 assignments selected. Volume of 569 peaks set. Calibration constant for peak list 3: 3.36E+06 Upper limit set for 569 peaks. Distance bounds: -2.99 A: 66 11.6% 3.00-3.99 A: 242 42.5% 4.00-4.99 A: 248 43.6% 5.00-5.99 A: 11 1.9% 6.00- A: 0 0.0% All: 569 100.0% 4516 of 4516 peaks, 4516 of 4516 assignments selected. 0 of 4516 peaks, 0 of 4516 assignments selected. Assignment of 4516 peaks deleted. 4516 of 4516 peaks, 4516 of 4516 assignments selected. Distance constraint file "cycle4.upl" read, 1459 upper limits, 1706 assignments. PDB coordinate file "cycle4.pdb" read, 20 conformers. Distance constraint file "cycle0.upl" read, 27660 upper limits, 27660 assignments. 2442 upper limits added, 3/99 at lower/upper bound, average 4.13 A. 506 duplicate distance constraints deleted. 530 distance constraints deleted. Distance constraint file "cycle5.upl" written, 1406 upper limits, 1573 assignments. Distance bounds: -2.99 A: 40 2.8% 3.00-3.99 A: 502 35.7% 4.00-4.99 A: 631 44.9% 5.00-5.99 A: 233 16.6% 6.00- A: 0 0.0% All: 1406 100.0% Library file "/s/src/cyana-2.0/lib/cyana.lib" read, 37 residue types. Sequence file "at5g39720.seq" read, 173 residues. Distance constraint file "cycle5.upl" read, 1406 upper limits, 1573 assignments. Angle constraint file "at5g39720.aco" read, 189 constraints for 189 angles. 100 structures selected. 100 random structures created (seed 434726). Structure annealed in 59 s, f = 34.4705. Structure annealed in 58 s, f = 19.1153. Structure annealed in 60 s, f = 28.6585. Structure annealed in 63 s, f = 266.749. Structure annealed in 57 s, f = 27.9087. Structure annealed in 58 s, f = 16.9629. Structure annealed in 58 s, f = 18.6578. Structure annealed in 60 s, f = 30.5038. Structure annealed in 57 s, f = 6.15364. Structure annealed in 57 s, f = 24.8956. Structure annealed in 60 s, f = 71.9820. Structure annealed in 59 s, f = 26.5099. Structure annealed in 59 s, f = 230.117. Structure annealed in 58 s, f = 19.8203. Structure annealed in 59 s, f = 34.5441. Structure annealed in 59 s, f = 23.4861. Structure annealed in 58 s, f = 62.5090. Structure annealed in 62 s, f = 247.658. Structure annealed in 60 s, f = 60.3316. Structure annealed in 58 s, f = 36.5751. Structure annealed in 58 s, f = 28.3457. Structure annealed in 58 s, f = 24.5248. Structure annealed in 60 s, f = 12.2200. Structure annealed in 58 s, f = 18.9067. Structure annealed in 59 s, f = 51.2240. Structure annealed in 58 s, f = 14.4754. Structure annealed in 58 s, f = 26.8537. Structure annealed in 60 s, f = 76.7033. Structure annealed in 56 s, f = 22.0813. Structure annealed in 55 s, f = 26.1121. Structure annealed in 59 s, f = 9.03147. Structure annealed in 59 s, f = 12.9898. Structure annealed in 59 s, f = 33.8400. Structure annealed in 61 s, f = 30.6485. Structure annealed in 60 s, f = 16.0287. Structure annealed in 60 s, f = 14.7264. Structure annealed in 60 s, f = 155.038. Structure annealed in 56 s, f = 12.8071. Structure annealed in 60 s, f = 46.3581. Structure annealed in 58 s, f = 30.0428. Structure annealed in 60 s, f = 87.4041. Structure annealed in 58 s, f = 17.7992. Structure annealed in 59 s, f = 27.7078. Structure annealed in 60 s, f = 38.3605. Structure annealed in 58 s, f = 61.9204. Structure annealed in 59 s, f = 63.5520. Structure annealed in 67 s, f = 254.160. Structure annealed in 64 s, f = 6.85902. Structure annealed in 60 s, f = 83.0967. Structure annealed in 57 s, f = 27.6763. Structure annealed in 60 s, f = 31.7875. Structure annealed in 58 s, f = 14.4675. Structure annealed in 59 s, f = 42.4661. Structure annealed in 57 s, f = 14.4441. Structure annealed in 59 s, f = 69.9997. Structure annealed in 58 s, f = 13.0870. Structure annealed in 58 s, f = 19.5006. Structure annealed in 59 s, f = 26.0770. Structure annealed in 69 s, f = 31.6974. Structure annealed in 71 s, f = 22.4373. Structure annealed in 56 s, f = 18.4646. Structure annealed in 60 s, f = 44.8771. Structure annealed in 60 s, f = 31.6746. Structure annealed in 58 s, f = 25.0017. Structure annealed in 61 s, f = 66.4931. Structure annealed in 57 s, f = 41.3853. Structure annealed in 59 s, f = 17.3054. Structure annealed in 59 s, f = 11.4519. Structure annealed in 73 s, f = 21.7243. Structure annealed in 75 s, f = 48.3044. Structure annealed in 62 s, f = 78.1339. Structure annealed in 60 s, f = 57.7140. Structure annealed in 59 s, f = 46.3293. Structure annealed in 58 s, f = 9.04670. Structure annealed in 57 s, f = 20.6391. Structure annealed in 59 s, f = 19.0796. Structure annealed in 60 s, f = 37.9418. Structure annealed in 59 s, f = 14.3303. Structure annealed in 73 s, f = 46.0990. Structure annealed in 72 s, f = 7.95369. Structure annealed in 55 s, f = 36.0108. Structure annealed in 59 s, f = 14.3567. Structure annealed in 57 s, f = 26.8876. Structure annealed in 59 s, f = 20.6955. Structure annealed in 58 s, f = 31.9585. Structure annealed in 57 s, f = 29.4845. Structure annealed in 58 s, f = 14.6333. Structure annealed in 57 s, f = 15.6972. Structure annealed in 75 s, f = 10.4999. Structure annealed in 58 s, f = 9.88589. Structure annealed in 73 s, f = 58.2962. Structure annealed in 58 s, f = 18.9630. Structure annealed in 58 s, f = 17.0420. Structure annealed in 59 s, f = 17.3565. Structure annealed in 59 s, f = 47.0882. Structure annealed in 58 s, f = 12.4470. Structure annealed in 59 s, f = 24.7012. Structure annealed in 59 s, f = 20.7266. Structure annealed in 49 s, f = 29.3258. Structure annealed in 45 s, f = 14.4412. 100 structures finished in 637 s (6 s/structure). Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 6.15 27 0.0242 0.50 7 17.6 0.30 8 1.8491 10.39 2 6.86 37 0.0241 0.41 9 19.4 0.30 12 2.1763 8.56 3 7.95 43 0.0269 0.53 10 21.1 0.34 17 2.3256 9.95 4 9.03 41 0.0286 0.64 15 23.7 0.39 7 2.1826 11.94 5 9.05 43 0.0261 0.37 16 22.3 0.51 10 2.2836 10.65 6 9.89 43 0.0327 0.57 13 21.0 0.35 18 2.8209 11.67 7 10.50 60 0.0317 0.47 21 25.5 0.37 11 2.0897 8.60 8 11.45 59 0.0324 0.66 15 24.2 0.33 18 3.1804 20.50 9 12.22 67 0.0367 0.51 16 27.6 0.37 12 2.6472 12.89 10 12.45 50 0.0358 0.88 18 26.4 0.32 15 3.1329 17.51 11 12.81 70 0.0408 0.93 14 26.7 0.39 14 2.4492 13.60 12 12.99 53 0.0383 1.00 20 27.8 0.44 11 2.4193 10.91 13 13.09 51 0.0341 0.62 25 27.1 0.40 13 2.5669 20.66 14 14.33 79 0.0403 0.64 18 29.5 0.40 13 2.8168 18.56 15 14.36 51 0.0378 0.84 27 29.1 0.63 8 2.2306 11.63 16 14.44 72 0.0423 0.87 21 28.8 0.36 17 2.6093 12.31 17 14.44 61 0.0436 0.95 19 25.4 0.53 14 2.8274 12.31 18 14.47 67 0.0428 1.00 20 28.7 0.37 15 2.6200 14.75 19 14.48 80 0.0437 0.86 18 29.0 0.31 18 2.7572 10.26 20 14.63 67 0.0409 0.82 27 32.0 0.41 10 2.0875 9.14 Ave 11.78 56 0.0352 0.70 17 25.6 0.39 13 2.5036 12.84 +/- 2.70 14 0.0064 0.20 5 3.7 0.08 3 0.3478 3.62 Min 6.15 27 0.0241 0.37 7 17.6 0.30 7 1.8491 8.56 Max 14.63 80 0.0437 1.00 27 32.0 0.63 18 3.1804 20.66 Cut 0.10 0.20 5.00 Overview file "cycle5.ovw" written. PDB coordinate file "cycle5.pdb" written, 20 conformers. Computation time for cycle 5: 683 s =================== NOE assignment cycle 6 =================== Library file "/s/src/cyana-2.0/lib/cyana.lib" read, 37 residue types. Sequence file "at5g39720.seq" read, 173 residues. Chemical shift list "at5g39720.prot" read, 1488 chemical shifts. *** WARNING: Assignment of peak 1044 not found in chemical shift list. *** WARNING: Assignment of peak 1045 not found in chemical shift list. *** WARNING: Assignment of peak 1046 not found in chemical shift list. *** WARNING: Assignment of peak 1047 not found in chemical shift list. *** WARNING: Assignment of peak 1048 not found in chemical shift list. *** WARNING: Assignment of peak 1049 not found in chemical shift list. *** WARNING: Assignment of peak 1052 not found in chemical shift list. *** WARNING: Assignment of peak 1056 not found in chemical shift list. *** WARNING: Assignment of peak 1326 not found in chemical shift list. *** WARNING: Assignment of peak 1327 not found in chemical shift list. *** WARNING: Assignment of peak 1329 not found in chemical shift list. *** WARNING: Assignment of peak 1330 not found in chemical shift list. *** WARNING: Assignment of peak 1332 not found in chemical shift list. *** WARNING: Assignment of peak 1632 not found in chemical shift list. Peak list "n15no.peaks" read, 1744 peaks, 1087 assignments. 1744 of 1744 peaks, 1744 of 1744 assignments selected. Volume of 1744 peaks set. Calibration constant for peak list 1: 6.13E+06 Upper limit set for 1744 peaks. Distance bounds: -2.99 A: 194 11.1% 3.00-3.99 A: 756 43.3% 4.00-4.99 A: 710 40.7% 5.00-5.99 A: 83 4.8% 6.00- A: 0 0.0% All: 1744 100.0% Chemical shift list "at5g39720.prot" read, 1488 chemical shifts. *** WARNING: Assignment of peak 910 not found in chemical shift list. *** WARNING: Assignment of peak 1422 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 1543. *** WARNING: Assignment of peak 1897 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 1897. *** WARNING: Inconsistent heavy atom assignment for peak 2444. *** WARNING: Inconsistent heavy atom assignment for peak 2445. *** WARNING: Inconsistent heavy atom assignment for peak 2446. *** WARNING: Inconsistent heavy atom assignment for peak 2447. *** WARNING: Inconsistent heavy atom assignment for peak 2448. *** WARNING: Inconsistent heavy atom assignment for peak 2449. *** WARNING: Inconsistent heavy atom assignment for peak 2450. Peak list "c13no.peaks" read, 2203 peaks, 1174 assignments. 2203 of 3947 peaks, 2203 of 3947 assignments selected. Volume of 2203 peaks set. Calibration constant for peak list 2: 1.00E+07 Upper limit set for 2203 peaks. Distance bounds: -2.99 A: 349 15.8% 3.00-3.99 A: 887 40.3% 4.00-4.99 A: 819 37.2% 5.00-5.99 A: 147 6.7% 6.00- A: 0 0.0% All: 2203 100.0% Chemical shift list "at5g39720.prot" read, 1488 chemical shifts. *** WARNING: Assignment of peak 42 not found in chemical shift list. *** WARNING: Assignment of peak 212 not found in chemical shift list. *** WARNING: Assignment of peak 228 not found in chemical shift list. *** WARNING: Assignment of peak 42 not found in chemical shift list. *** WARNING: Assignment of peak 212 not found in chemical shift list. *** WARNING: Assignment of peak 228 not found in chemical shift list. Peak list "c13ar.peaks" read, 569 peaks, 36 assignments. 569 of 4516 peaks, 569 of 4516 assignments selected. Volume of 569 peaks set. Calibration constant for peak list 3: 3.36E+06 Upper limit set for 569 peaks. Distance bounds: -2.99 A: 66 11.6% 3.00-3.99 A: 242 42.5% 4.00-4.99 A: 248 43.6% 5.00-5.99 A: 11 1.9% 6.00- A: 0 0.0% All: 569 100.0% 4516 of 4516 peaks, 4516 of 4516 assignments selected. 0 of 4516 peaks, 0 of 4516 assignments selected. Assignment of 4516 peaks deleted. 4516 of 4516 peaks, 4516 of 4516 assignments selected. Distance constraint file "cycle5.upl" read, 1406 upper limits, 1573 assignments. PDB coordinate file "cycle5.pdb" read, 20 conformers. Distance constraint file "cycle0.upl" read, 27660 upper limits, 27660 assignments. 2398 upper limits added, 3/105 at lower/upper bound, average 4.13 A. 507 duplicate distance constraints deleted. 531 distance constraints deleted. Distance constraint file "cycle6.upl" written, 1360 upper limits, 1487 assignments. Distance bounds: -2.99 A: 38 2.8% 3.00-3.99 A: 491 36.1% 4.00-4.99 A: 605 44.5% 5.00-5.99 A: 226 16.6% 6.00- A: 0 0.0% All: 1360 100.0% Library file "/s/src/cyana-2.0/lib/cyana.lib" read, 37 residue types. Sequence file "at5g39720.seq" read, 173 residues. Distance constraint file "cycle6.upl" read, 1360 upper limits, 1487 assignments. Angle constraint file "at5g39720.aco" read, 189 constraints for 189 angles. 100 structures selected. 100 random structures created (seed 434726). Structure annealed in 59 s, f = 38.7758. Structure annealed in 59 s, f = 9.94133. Structure annealed in 59 s, f = 22.8562. Structure annealed in 59 s, f = 11.8329. Structure annealed in 59 s, f = 53.4672. Structure annealed in 57 s, f = 18.5046. Structure annealed in 58 s, f = 10.4430. Structure annealed in 57 s, f = 12.8579. Structure annealed in 56 s, f = 9.90671. Structure annealed in 58 s, f = 21.5412. Structure annealed in 57 s, f = 45.6136. Structure annealed in 56 s, f = 18.0500. Structure annealed in 60 s, f = 69.5576. Structure annealed in 57 s, f = 38.6001. Structure annealed in 58 s, f = 18.7305. Structure annealed in 60 s, f = 45.1267. Structure annealed in 57 s, f = 34.7118. Structure annealed in 58 s, f = 5.57095. Structure annealed in 58 s, f = 11.2669. Structure annealed in 63 s, f = 40.8310. Structure annealed in 58 s, f = 27.1430. Structure annealed in 61 s, f = 136.520. Structure annealed in 57 s, f = 11.6287. Structure annealed in 59 s, f = 21.1068. Structure annealed in 56 s, f = 13.7159. Structure annealed in 58 s, f = 13.4128. Structure annealed in 68 s, f = 73.4812. Structure annealed in 56 s, f = 14.1203. Structure annealed in 58 s, f = 8.63297. Structure annealed in 70 s, f = 221.899. Structure annealed in 57 s, f = 5.61258. Structure annealed in 57 s, f = 19.2903. Structure annealed in 55 s, f = 9.78996. Structure annealed in 57 s, f = 25.5363. Structure annealed in 59 s, f = 24.9186. Structure annealed in 58 s, f = 32.6163. Structure annealed in 55 s, f = 3.74651. Structure annealed in 58 s, f = 15.0765. Structure annealed in 69 s, f = 12.4163. Structure annealed in 71 s, f = 18.2409. Structure annealed in 57 s, f = 17.2104. Structure annealed in 59 s, f = 13.7057. Structure annealed in 56 s, f = 23.1941. Structure annealed in 56 s, f = 15.1500. Structure annealed in 58 s, f = 14.1090. Structure annealed in 57 s, f = 13.4785. Structure annealed in 59 s, f = 28.5700. Structure annealed in 59 s, f = 74.7139. Structure annealed in 70 s, f = 16.4901. Structure annealed in 73 s, f = 37.3241. Structure annealed in 59 s, f = 123.634. Structure annealed in 56 s, f = 55.8552. Structure annealed in 59 s, f = 25.4906. Structure annealed in 56 s, f = 12.1067. Structure annealed in 58 s, f = 27.6540. Structure annealed in 64 s, f = 353.686. Structure annealed in 59 s, f = 27.0925. Structure annealed in 59 s, f = 65.0949. Structure annealed in 71 s, f = 31.5914. Structure annealed in 58 s, f = 41.6526. Structure annealed in 73 s, f = 37.4754. Structure annealed in 58 s, f = 10.3853. Structure annealed in 57 s, f = 17.6010. Structure annealed in 59 s, f = 38.5651. Structure annealed in 59 s, f = 68.4778. Structure annealed in 59 s, f = 25.0249. Structure annealed in 58 s, f = 25.0498. Structure annealed in 57 s, f = 22.3985. Structure annealed in 73 s, f = 24.2953. Structure annealed in 57 s, f = 5.06734. Structure annealed in 57 s, f = 4.25456. Structure annealed in 59 s, f = 116.275. Structure annealed in 60 s, f = 175.738. Structure annealed in 59 s, f = 36.1955. Structure annealed in 58 s, f = 21.7823. Structure annealed in 57 s, f = 7.25977. Structure annealed in 58 s, f = 6.42711. Structure annealed in 73 s, f = 6.63482. Structure annealed in 58 s, f = 7.82622. Structure annealed in 57 s, f = 7.47275. Structure annealed in 58 s, f = 41.6228. Structure annealed in 57 s, f = 9.64832. Structure annealed in 57 s, f = 31.6415. Structure annealed in 56 s, f = 8.35669. Structure annealed in 60 s, f = 66.3952. Structure annealed in 58 s, f = 7.77009. Structure annealed in 73 s, f = 11.7622. Structure annealed in 83 s, f = 276.477. Structure annealed in 56 s, f = 23.0843. Structure annealed in 58 s, f = 38.7019. Structure annealed in 58 s, f = 42.4430. Structure annealed in 58 s, f = 19.5635. Structure annealed in 61 s, f = 210.971. Structure annealed in 60 s, f = 97.6572. Structure annealed in 59 s, f = 23.5332. Structure annealed in 58 s, f = 7.96735. Structure annealed in 72 s, f = 18.4574. Structure annealed in 48 s, f = 53.3072. Structure annealed in 65 s, f = 14.9834. Structure annealed in 48 s, f = 42.7332. 100 structures finished in 645 s (6 s/structure). Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 3.75 25 0.0191 0.36 5 12.6 0.30 4 1.3581 7.12 2 4.25 9 0.0132 0.35 11 13.6 0.42 3 1.3620 6.04 3 5.07 14 0.0212 0.66 10 13.5 0.42 4 1.6382 9.30 4 5.57 22 0.0236 0.59 6 16.2 0.31 4 1.6564 9.45 5 5.61 23 0.0228 0.42 12 16.2 0.37 4 1.5487 8.12 6 6.43 29 0.0285 0.49 11 15.8 0.40 3 1.5580 6.04 7 6.63 36 0.0268 0.42 9 17.1 0.33 5 1.9543 13.45 8 7.26 34 0.0333 0.71 11 15.6 0.31 6 1.6387 9.71 9 7.47 35 0.0255 0.41 13 19.9 0.37 6 1.8970 10.69 10 7.77 39 0.0298 0.52 11 20.2 0.35 8 1.9265 8.93 11 7.83 29 0.0263 0.49 16 21.6 0.48 5 1.7677 7.62 12 7.97 38 0.0305 0.66 11 20.2 0.32 12 2.1285 9.29 13 8.36 30 0.0327 0.61 12 20.3 0.30 5 1.8138 9.47 14 8.63 27 0.0299 0.87 11 21.3 0.30 17 2.4083 9.25 15 9.65 20 0.0229 0.69 22 20.9 0.64 8 2.2540 16.48 16 9.79 37 0.0316 0.61 16 21.5 0.34 8 2.4384 22.75 17 9.91 42 0.0310 0.59 11 23.0 0.32 13 2.7860 13.67 18 9.94 45 0.0365 0.63 13 22.3 0.30 12 2.3123 13.78 19 10.38 34 0.0359 0.89 22 21.2 0.52 7 1.8752 7.90 20 10.44 41 0.0349 0.71 20 21.3 0.43 9 2.2303 15.47 Ave 7.64 30 0.0278 0.58 13 18.7 0.38 7 1.9276 10.73 +/- 2.00 9 0.0059 0.15 4 3.2 0.09 4 0.3757 4.01 Min 3.75 9 0.0132 0.35 5 12.6 0.30 3 1.3581 6.04 Max 10.44 45 0.0365 0.89 22 23.0 0.64 17 2.7860 22.75 Cut 0.10 0.20 5.00 Overview file "cycle6.ovw" written. PDB coordinate file "cycle6.pdb" written, 20 conformers. Computation time for cycle 6: 691 s =================== NOE assignment cycle 7 =================== Library file "/s/src/cyana-2.0/lib/cyana.lib" read, 37 residue types. Sequence file "at5g39720.seq" read, 173 residues. Chemical shift list "at5g39720.prot" read, 1488 chemical shifts. *** WARNING: Assignment of peak 1044 not found in chemical shift list. *** WARNING: Assignment of peak 1045 not found in chemical shift list. *** WARNING: Assignment of peak 1046 not found in chemical shift list. *** WARNING: Assignment of peak 1047 not found in chemical shift list. *** WARNING: Assignment of peak 1048 not found in chemical shift list. *** WARNING: Assignment of peak 1049 not found in chemical shift list. *** WARNING: Assignment of peak 1052 not found in chemical shift list. *** WARNING: Assignment of peak 1056 not found in chemical shift list. *** WARNING: Assignment of peak 1326 not found in chemical shift list. *** WARNING: Assignment of peak 1327 not found in chemical shift list. *** WARNING: Assignment of peak 1329 not found in chemical shift list. *** WARNING: Assignment of peak 1330 not found in chemical shift list. *** WARNING: Assignment of peak 1332 not found in chemical shift list. *** WARNING: Assignment of peak 1632 not found in chemical shift list. Peak list "n15no.peaks" read, 1744 peaks, 1087 assignments. 1744 of 1744 peaks, 1744 of 1744 assignments selected. Volume of 1744 peaks set. Calibration constant for peak list 1: 6.13E+06 Upper limit set for 1744 peaks. Distance bounds: -2.99 A: 194 11.1% 3.00-3.99 A: 756 43.3% 4.00-4.99 A: 710 40.7% 5.00-5.99 A: 83 4.8% 6.00- A: 0 0.0% All: 1744 100.0% Chemical shift list "at5g39720.prot" read, 1488 chemical shifts. *** WARNING: Assignment of peak 910 not found in chemical shift list. *** WARNING: Assignment of peak 1422 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 1543. *** WARNING: Assignment of peak 1897 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 1897. *** WARNING: Inconsistent heavy atom assignment for peak 2444. *** WARNING: Inconsistent heavy atom assignment for peak 2445. *** WARNING: Inconsistent heavy atom assignment for peak 2446. *** WARNING: Inconsistent heavy atom assignment for peak 2447. *** WARNING: Inconsistent heavy atom assignment for peak 2448. *** WARNING: Inconsistent heavy atom assignment for peak 2449. *** WARNING: Inconsistent heavy atom assignment for peak 2450. Peak list "c13no.peaks" read, 2203 peaks, 1174 assignments. 2203 of 3947 peaks, 2203 of 3947 assignments selected. Volume of 2203 peaks set. Calibration constant for peak list 2: 1.00E+07 Upper limit set for 2203 peaks. Distance bounds: -2.99 A: 349 15.8% 3.00-3.99 A: 887 40.3% 4.00-4.99 A: 819 37.2% 5.00-5.99 A: 147 6.7% 6.00- A: 0 0.0% All: 2203 100.0% Chemical shift list "at5g39720.prot" read, 1488 chemical shifts. *** WARNING: Assignment of peak 42 not found in chemical shift list. *** WARNING: Assignment of peak 212 not found in chemical shift list. *** WARNING: Assignment of peak 228 not found in chemical shift list. *** WARNING: Assignment of peak 42 not found in chemical shift list. *** WARNING: Assignment of peak 212 not found in chemical shift list. *** WARNING: Assignment of peak 228 not found in chemical shift list. Peak list "c13ar.peaks" read, 569 peaks, 36 assignments. 569 of 4516 peaks, 569 of 4516 assignments selected. Volume of 569 peaks set. Calibration constant for peak list 3: 3.36E+06 Upper limit set for 569 peaks. Distance bounds: -2.99 A: 66 11.6% 3.00-3.99 A: 242 42.5% 4.00-4.99 A: 248 43.6% 5.00-5.99 A: 11 1.9% 6.00- A: 0 0.0% All: 569 100.0% 4516 of 4516 peaks, 4516 of 4516 assignments selected. 0 of 4516 peaks, 0 of 4516 assignments selected. Assignment of 4516 peaks deleted. 4516 of 4516 peaks, 4516 of 4516 assignments selected. Distance constraint file "cycle6.upl" read, 1360 upper limits, 1487 assignments. PDB coordinate file "cycle6.pdb" read, 20 conformers. Distance constraint file "cycle0.upl" read, 27660 upper limits, 27660 assignments. 1744 of 4516 peaks, 2208 of 6328 assignments selected. Peak list "n15no-cycle7.peaks" written, 1744 peaks, 1598 assignments. Peak list "n15no-cycle7-ref.peaks" written, 1744 peaks, 1087 assignments. 2203 of 4516 peaks, 3326 of 6328 assignments selected. Peak list "c13no-cycle7.peaks" written, 2203 peaks, 2627 assignments. Peak list "c13no-cycle7-ref.peaks" written, 2203 peaks, 1174 assignments. 569 of 4516 peaks, 794 of 6328 assignments selected. Peak list "c13ar-cycle7.peaks" written, 569 peaks, 391 assignments. Peak list "c13ar-cycle7-ref.peaks" written, 569 peaks, 36 assignments. 2372 upper limits added, 3/107 at lower/upper bound, average 4.12 A. 512 duplicate distance constraints deleted. 181 ambiguous distance constraints replaced by 306 unambiguous ones. 613 distance constraints deleted. Distance constraint file "cycle7.upl" written, 1372 upper limits, 1372 assignments. Distance bounds: -2.99 A: 36 2.6% 3.00-3.99 A: 471 34.3% 4.00-4.99 A: 588 42.9% 5.00-5.99 A: 277 20.2% 6.00- A: 0 0.0% All: 1372 100.0% Library file "/s/src/cyana-2.0/lib/cyana.lib" read, 37 residue types. Sequence file "at5g39720.seq" read, 173 residues. Distance constraint file "cycle7.upl" read, 1372 upper limits, 1372 assignments. Angle constraint file "at5g39720.aco" read, 189 constraints for 189 angles. 100 structures selected. 100 random structures created (seed 434726). Structure annealed in 56 s, f = 22.8689. Structure annealed in 56 s, f = 17.0303. Structure annealed in 57 s, f = 38.2225. Structure annealed in 56 s, f = 5.40450. Structure annealed in 57 s, f = 49.0429. Structure annealed in 58 s, f = 13.1603. Structure annealed in 56 s, f = 61.1211. Structure annealed in 57 s, f = 35.0234. Structure annealed in 57 s, f = 20.8033. Structure annealed in 56 s, f = 3.79845. Structure annealed in 59 s, f = 71.8418. Structure annealed in 56 s, f = 22.5795. Structure annealed in 57 s, f = 75.9306. Structure annealed in 56 s, f = 9.30793. Structure annealed in 58 s, f = 11.8650. Structure annealed in 57 s, f = 25.9750. Structure annealed in 56 s, f = 6.25191. Structure annealed in 56 s, f = 19.2823. Structure annealed in 56 s, f = 4.40126. Structure annealed in 57 s, f = 35.3087. Structure annealed in 57 s, f = 3.94507. Structure annealed in 57 s, f = 9.14532. Structure annealed in 60 s, f = 187.083. Structure annealed in 56 s, f = 7.30349. Structure annealed in 57 s, f = 10.5984. Structure annealed in 57 s, f = 44.4215. Structure annealed in 57 s, f = 56.9150. Structure annealed in 57 s, f = 23.8502. Structure annealed in 57 s, f = 52.2856. Structure annealed in 58 s, f = 51.0652. Structure annealed in 61 s, f = 9.81030. Structure annealed in 56 s, f = 28.6726. Structure annealed in 57 s, f = 13.1824. Structure annealed in 57 s, f = 4.53894. Structure annealed in 55 s, f = 9.42206. Structure annealed in 55 s, f = 24.7829. Structure annealed in 58 s, f = 12.0546. Structure annealed in 66 s, f = 206.607. Structure annealed in 57 s, f = 31.0290. Structure annealed in 56 s, f = 28.5570. Structure annealed in 58 s, f = 28.6072. Structure annealed in 54 s, f = 6.44361. Structure annealed in 54 s, f = 18.7218. Structure annealed in 55 s, f = 18.8137. Structure annealed in 55 s, f = 19.0497. Structure annealed in 56 s, f = 12.1762. Structure annealed in 55 s, f = 4.29042. Structure annealed in 65 s, f = 9.89739. Structure annealed in 54 s, f = 22.9834. Structure annealed in 66 s, f = 2.53827. Structure annealed in 57 s, f = 27.2554. Structure annealed in 54 s, f = 17.5388. Structure annealed in 57 s, f = 91.8715. Structure annealed in 55 s, f = 21.1582. Structure annealed in 56 s, f = 3.47167. Structure annealed in 57 s, f = 25.2175. Structure annealed in 57 s, f = 11.2617. Structure annealed in 55 s, f = 16.0641. Structure annealed in 70 s, f = 18.2309. Structure annealed in 70 s, f = 5.83421. Structure annealed in 57 s, f = 13.1238. Structure annealed in 58 s, f = 81.7955. Structure annealed in 59 s, f = 54.2368. Structure annealed in 56 s, f = 6.65022. Structure annealed in 57 s, f = 25.1874. Structure annealed in 57 s, f = 57.9561. Structure annealed in 57 s, f = 49.2525. Structure annealed in 58 s, f = 8.01707. Structure annealed in 72 s, f = 23.1284. Structure annealed in 70 s, f = 5.75945. Structure annealed in 56 s, f = 4.09533. Structure annealed in 59 s, f = 43.8771. Structure annealed in 58 s, f = 62.1778. Structure annealed in 61 s, f = 194.541. Structure annealed in 57 s, f = 5.12019. Structure annealed in 61 s, f = 193.242. Structure annealed in 59 s, f = 62.5647. Structure annealed in 57 s, f = 13.8997. Structure annealed in 75 s, f = 134.749. Structure annealed in 56 s, f = 13.3296. Structure annealed in 72 s, f = 53.3639. Structure annealed in 54 s, f = 22.2616. Structure annealed in 58 s, f = 67.6592. Structure annealed in 57 s, f = 26.6057. Structure annealed in 58 s, f = 49.0030. Structure annealed in 56 s, f = 9.85620. Structure annealed in 56 s, f = 17.0132. Structure annealed in 56 s, f = 8.05339. Structure annealed in 56 s, f = 11.5384. Structure annealed in 59 s, f = 188.606. Structure annealed in 55 s, f = 4.85952. Structure annealed in 58 s, f = 18.0604. Structure annealed in 57 s, f = 114.761. Structure annealed in 70 s, f = 8.76533. Structure annealed in 56 s, f = 30.4459. Structure annealed in 58 s, f = 5.99861. Structure annealed in 58 s, f = 42.9966. Structure annealed in 65 s, f = 3.09440. Structure annealed in 47 s, f = 13.1030. Structure annealed in 46 s, f = 24.7010. 100 structures finished in 620 s (6 s/structure). Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 2.54 2 0.0094 0.25 8 9.7 0.30 2 1.0085 5.61 2 3.09 12 0.0163 0.39 7 10.1 0.35 1 1.0016 5.84 3 3.47 11 0.0145 0.41 6 11.9 0.31 4 1.3365 5.67 4 3.80 10 0.0155 0.39 7 12.8 0.30 2 1.4142 6.88 5 3.95 15 0.0147 0.25 10 12.6 0.30 2 1.3918 6.62 6 4.10 29 0.0254 0.48 4 10.3 0.30 5 1.5909 9.31 7 4.29 8 0.0130 0.27 11 13.2 0.39 5 1.4127 6.93 8 4.40 17 0.0162 0.33 10 14.0 0.31 4 1.6000 6.72 9 4.54 26 0.0226 0.46 9 13.7 0.31 2 1.3349 8.82 10 4.86 18 0.0256 0.63 8 11.7 0.49 1 1.2102 8.38 11 5.12 23 0.0247 0.50 6 14.9 0.30 6 1.7285 6.02 12 5.40 22 0.0237 0.56 9 14.9 0.35 8 1.6958 8.41 13 5.76 39 0.0290 0.50 3 14.9 0.30 8 2.0028 10.09 14 5.83 23 0.0257 0.65 11 15.2 0.31 2 1.8276 18.55 15 6.00 22 0.0289 0.61 10 13.7 0.45 7 1.7049 8.64 16 6.25 14 0.0239 0.57 13 15.0 0.40 4 1.8265 16.08 17 6.44 37 0.0326 0.63 12 14.9 0.30 7 1.6329 7.72 18 6.65 27 0.0223 0.45 19 18.7 0.35 5 1.6396 8.52 19 7.30 28 0.0320 0.79 10 16.4 0.37 7 1.7158 8.19 20 8.02 40 0.0356 0.50 15 18.1 0.30 4 1.6303 11.47 Ave 5.09 21 0.0226 0.48 9 13.8 0.34 4 1.5353 8.72 +/- 1.41 10 0.0071 0.14 4 2.4 0.05 2 0.2596 3.25 Min 2.54 2 0.0094 0.25 3 9.7 0.30 1 1.0016 5.61 Max 8.02 40 0.0356 0.79 19 18.7 0.49 8 2.0028 18.55 Cut 0.10 0.20 5.00 Overview file "cycle7.ovw" written. PDB coordinate file "cycle7.pdb" written, 20 conformers. Computation time for cycle 7: 665 s =================== Final structure calculation =================== Library file "/s/src/cyana-2.0/lib/cyana.lib" read, 37 residue types. Sequence file "at5g39720.seq" read, 173 residues. PDB coordinate file "cycle7.pdb" read, 20 conformers. Distance constraint file "cycle7.upl" read, 1372 upper limits, 1372 assignments. Chemical shift list "at5g39720.prot" read, 1488 chemical shifts. *** WARNING: Assignment of peak 1044 not found in chemical shift list. *** WARNING: Assignment of peak 1045 not found in chemical shift list. *** WARNING: Assignment of peak 1046 not found in chemical shift list. *** WARNING: Assignment of peak 1047 not found in chemical shift list. *** WARNING: Assignment of peak 1048 not found in chemical shift list. *** WARNING: Assignment of peak 1049 not found in chemical shift list. *** WARNING: Assignment of peak 1052 not found in chemical shift list. *** WARNING: Assignment of peak 1056 not found in chemical shift list. *** WARNING: Assignment of peak 1326 not found in chemical shift list. *** WARNING: Assignment of peak 1327 not found in chemical shift list. *** WARNING: Assignment of peak 1329 not found in chemical shift list. *** WARNING: Assignment of peak 1330 not found in chemical shift list. *** WARNING: Assignment of peak 1332 not found in chemical shift list. *** WARNING: Assignment of peak 1632 not found in chemical shift list. Peak list "n15no.peaks" read, 1744 peaks, 1087 assignments. Atoms with consistent swapping in 20 or more structures: TF gap # 1 5 10 15 20 18 HIS HB2 HB3 0.7235 20 ******************** swapped 21 PHE HB2 HB3 2.2981 20 ******************** swapped 26 PHE HB2 HB3 0.2537 20 ******************** swapped 29 PRO HB2 HB3 0.3300 20 -------------------- as input 31 VAL QG1 QG2 0.6072 20 ******************** swapped 40 PRO HG2 HG3 0.2679 20 ******************** swapped 40 PRO HD2 HD3 1.3431 20 -------------------- as input 42 ILE HG12 HG13 0.5274 20 -------------------- as input 50 PHE HB2 HB3 0.5758 20 ******************** swapped 51 GLN HB2 HB3 2.1838 20 ******************** swapped 76 LEU HB2 HB3 0.2063 20 -------------------- as input 78 GLY HA2 HA3 2.1076 20 ******************** swapped 83 GLU HB2 HB3 0.3483 20 ******************** swapped 86 ASN HB2 HB3 1.1612 20 ******************** swapped 101 GLY HA2 HA3 0.3963 20 -------------------- as input 102 ILE HG12 HG13 0.3787 20 -------------------- as input 111 MET HB2 HB3 2.6546 20 -------------------- as input 114 LYS HB2 HB3 0.2306 20 ******************** swapped 116 TYR HB2 HB3 0.5478 20 -------------------- as input 117 MET HB2 HB3 0.2947 20 -------------------- as input 118 TRP HB2 HB3 0.7448 20 -------------------- as input 138 LEU QD1 QD2 0.5765 20 ******************** swapped 22 stereo pairs assigned. Chemical shift list "at5g39720-final.prot" written, 1488 chemical shifts. Macro file "finalstereo.cya" written, 22 stereospecific assignments. Number of modified constraints: 1384 Distance constraint file "final.upl" written, 1384 upper limits, 1384 assignments. Distance bounds: -2.99 A: 42 3.0% 3.00-3.99 A: 499 36.1% 4.00-4.99 A: 608 43.9% 5.00-5.99 A: 231 16.7% 6.00- A: 4 0.3% All: 1384 100.0% Library file "/s/src/cyana-2.0/lib/cyana.lib" read, 37 residue types. Sequence file "at5g39720.seq" read, 173 residues. 22 stereospecific assignments defined. Distance constraint file "final.upl" read, 1384 upper limits, 1384 assignments. Angle constraint file "at5g39720.aco" read, 189 constraints for 189 angles. 100 structures selected. 100 random structures created (seed 434726). Structure annealed in 58 s, f = 21.9507. Structure annealed in 57 s, f = 2.11115. Structure annealed in 57 s, f = 13.6891. Structure annealed in 57 s, f = 23.0098. Structure annealed in 56 s, f = 14.4366. Structure annealed in 57 s, f = 2.85084. Structure annealed in 62 s, f = 136.455. Structure annealed in 57 s, f = 14.0353. Structure annealed in 59 s, f = 3.63779. Structure annealed in 57 s, f = 7.41781. Structure annealed in 56 s, f = 4.08938. Structure annealed in 59 s, f = 16.5399. Structure annealed in 58 s, f = 2.37347. Structure annealed in 59 s, f = 2.61894. Structure annealed in 59 s, f = 19.8180. Structure annealed in 56 s, f = 6.34030. Structure annealed in 57 s, f = 5.13105. Structure annealed in 58 s, f = 7.10840. Structure annealed in 58 s, f = 3.09073. Structure annealed in 56 s, f = 2.87323. Structure annealed in 58 s, f = 87.1636. Structure annealed in 57 s, f = 7.98330. Structure annealed in 60 s, f = 47.4105. Structure annealed in 58 s, f = 2.49832. Structure annealed in 57 s, f = 3.80644. Structure annealed in 57 s, f = 2.04445. Structure annealed in 60 s, f = 51.5549. Structure annealed in 60 s, f = 14.9783. Structure annealed in 57 s, f = 27.3473. Structure annealed in 59 s, f = 5.04184. Structure annealed in 56 s, f = 2.12437. Structure annealed in 65 s, f = 23.9100. Structure annealed in 58 s, f = 13.6010. Structure annealed in 60 s, f = 19.2708. Structure annealed in 60 s, f = 11.5199. Structure annealed in 60 s, f = 28.3260. Structure annealed in 58 s, f = 4.59858. Structure annealed in 58 s, f = 43.8261. Structure annealed in 65 s, f = 8.02911. Structure annealed in 59 s, f = 27.7771. Structure annealed in 59 s, f = 83.7622. Structure annealed in 59 s, f = 15.4139. Structure annealed in 58 s, f = 3.55601. Structure annealed in 60 s, f = 2.87450. Structure annealed in 60 s, f = 26.0206. Structure annealed in 59 s, f = 53.8582. Structure annealed in 60 s, f = 32.2823. Structure annealed in 60 s, f = 70.6034. Structure annealed in 65 s, f = 7.04299. Structure annealed in 69 s, f = 4.16875. Structure annealed in 58 s, f = 13.8079. Structure annealed in 57 s, f = 3.98277. Structure annealed in 57 s, f = 5.97841. Structure annealed in 60 s, f = 84.2711. Structure annealed in 58 s, f = 8.84570. Structure annealed in 58 s, f = 7.14406. Structure annealed in 64 s, f = 214.216. Structure annealed in 59 s, f = 3.49795. Structure annealed in 72 s, f = 29.4612. Structure annealed in 72 s, f = 13.6279. Structure annealed in 61 s, f = 151.412. Structure annealed in 58 s, f = 15.3618. Structure annealed in 60 s, f = 14.8296. Structure annealed in 58 s, f = 14.7266. Structure annealed in 57 s, f = 5.77129. Structure annealed in 58 s, f = 2.12443. Structure annealed in 57 s, f = 46.6122. Structure annealed in 57 s, f = 3.60477. Structure annealed in 71 s, f = 16.7850. Structure annealed in 73 s, f = 24.3461. Structure annealed in 57 s, f = 22.4348. Structure annealed in 56 s, f = 5.27630. Structure annealed in 62 s, f = 47.5599. Structure annealed in 63 s, f = 233.921. Structure annealed in 61 s, f = 17.3354. Structure annealed in 62 s, f = 65.8571. Structure annealed in 57 s, f = 2.02437. Structure annealed in 57 s, f = 2.78578. Structure annealed in 72 s, f = 5.22821. Structure annealed in 73 s, f = 11.2467. Structure annealed in 57 s, f = 4.34558. Structure annealed in 56 s, f = 3.29149. Structure annealed in 56 s, f = 5.71536. Structure annealed in 58 s, f = 33.4695. Structure annealed in 57 s, f = 19.0224. Structure annealed in 56 s, f = 9.60456. Structure annealed in 59 s, f = 26.2360. Structure annealed in 57 s, f = 2.67966. Structure annealed in 60 s, f = 80.6819. Structure annealed in 60 s, f = 29.2396. Structure annealed in 72 s, f = 45.5730. Structure annealed in 57 s, f = 2.35526. Structure annealed in 56 s, f = 6.17498. Structure annealed in 61 s, f = 26.3965. Structure annealed in 59 s, f = 8.44500. Structure annealed in 74 s, f = 43.4368. Structure annealed in 58 s, f = 41.5033. Structure annealed in 58 s, f = 15.5533. Structure annealed in 48 s, f = 41.4493. Structure annealed in 49 s, f = 57.5149. 100 structures finished in 650 s (6 s/structure). Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 2.02 4 0.0075 0.28 6 7.7 0.30 0 0.7529 4.55 2 2.04 4 0.0077 0.24 4 7.9 0.33 2 1.1165 5.81 3 2.11 3 0.0068 0.25 5 8.2 0.30 0 1.0368 4.19 4 2.12 4 0.0087 0.36 3 8.3 0.30 2 1.1601 7.08 5 2.12 2 0.0058 0.24 6 7.6 0.30 0 1.0737 4.92 6 2.36 4 0.0057 0.16 8 9.2 0.30 1 0.8264 5.35 7 2.37 6 0.0095 0.27 6 8.4 0.30 3 1.1367 6.67 8 2.50 7 0.0097 0.28 3 9.2 0.30 3 1.3704 7.84 9 2.62 8 0.0121 0.46 6 7.8 0.30 1 1.0275 6.56 10 2.68 4 0.0076 0.28 7 9.3 0.30 3 1.3029 6.56 11 2.79 4 0.0108 0.45 4 9.4 0.36 1 1.2225 6.54 12 2.85 5 0.0108 0.29 5 10.0 0.30 3 1.2871 7.04 13 2.87 8 0.0135 0.56 4 8.2 0.30 4 1.1432 7.16 14 2.87 9 0.0119 0.32 8 9.3 0.30 3 1.2541 6.58 15 3.09 12 0.0108 0.44 5 10.4 0.31 3 1.4243 9.38 16 3.29 5 0.0139 0.55 6 9.9 0.38 2 1.2251 8.89 17 3.50 12 0.0134 0.37 10 10.2 0.31 1 1.2353 5.23 18 3.56 8 0.0154 0.54 6 10.1 0.30 2 1.3309 6.74 19 3.60 6 0.0128 0.60 9 9.8 0.38 4 1.2539 7.33 20 3.64 6 0.0074 0.24 12 12.2 0.39 1 1.0042 6.25 Ave 2.75 6 0.0101 0.36 6 9.2 0.32 2 1.1592 6.53 +/- 0.54 3 0.0028 0.13 2 1.1 0.03 1 0.1667 1.28 Min 2.02 2 0.0057 0.16 3 7.6 0.30 0 0.7529 4.19 Max 3.64 12 0.0154 0.60 12 12.2 0.39 4 1.4243 9.38 Cut 0.10 0.20 5.00 Overview file "final.ovw" written. PDB coordinate file "final.pdb" written, 20 conformers. Struct fav add gen dis ------ --- --- --- --- 1 111 36 2 4 (GLU 9, GLU 70, ASN 131, GLU 171) 2 115 36 2 0 3 109 42 1 1 (LYS 121) 4 110 35 3 5 (SER 25, LEU 59, GLU 70, LYS 121, LYS 155) 5 116 28 6 3 (HIS 3, HIS 5, ASP 172) 6 109 36 7 1 (ASP 164) 7 110 35 6 2 (GLU 70, GLU 129) 8 115 29 5 4 (ARG 54, GLU 70, GLU 129, GLU 171) 9 118 31 3 1 (ASP 13) 10 105 43 3 2 (ASP 13, TYR 60) 11 113 32 8 0 12 110 28 11 4 (HIS 4, LEU 59, GLU 70, ALA 122) 13 108 38 7 0 14 107 40 1 5 (GLN 16, TYR 60, LYS 121, ASP 123, GLU 129) 15 108 35 8 2 (SER 25, LYS 155) 16 107 43 2 1 (TYR 60) 17 118 34 1 0 18 112 32 7 2 (TYR 60, GLU 70) 19 116 28 5 4 (ASP 13, LEU 55, ASN 131, GLN 158) 20 115 34 2 2 (GLU 129, ASN 131) all 72.9% 22.7% 2.9% 1.4% Postscript file "rama.ps" written. Computation time for final structure calculation: 700 s Total computation time: 6304 s cyana> LAM 6.5.9/MPI 2 C++/ROMIO - Indiana University 04-Aug-2005 02:11:21