Warning: no access to tty (Bad file descriptor). Thus no job control in this shell. 04-Aug-2005 19:08:16 LAM 6.5.9/MPI 2 C++/ROMIO - Indiana University Executing hboot on n0 (cesg-node8.biochem.wisc.edu - 2 CPUs)... Executing hboot on n1 (cesg-node7.biochem.wisc.edu - 2 CPUs)... Executing hboot on n2 (cesg-node6.biochem.wisc.edu - 2 CPUs)... Executing hboot on n3 (cesg-node5.biochem.wisc.edu - 2 CPUs)... Executing hboot on n4 (cesg-node4.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, 1493 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 QE 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 H 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 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 QE HZ 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 HIS 139 HD2 HE1 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 H HA QB HIS 167 H HA QB VAL 168 H HA HB QQG LEU 169 H HA QB HG QQD ARG 170 HA QB QG QD GLU 171 H HG2 ASP 172 HB2 GLN 173 HA QB QG 240 missing chemical shifts, completeness 75.0%. ------------------------------------------------------------ Peak list : n15no Proton list: at5g39720 - peakcheck: read prot at5g39720 unknown=skip Chemical shift list "at5g39720.prot" read, 1493 chemical shifts. - peakcheck: read peaks n15no format= *** WARNING: Assignment of peak 1188 not found in chemical shift list. *** WARNING: Assignment of peak 1328 not found in chemical shift list. Peak list "n15no.peaks" read, 1735 peaks, 1116 assignments. - peakcheck: atom shift unusual Atom Shift Dev Mean +/- Minimum Maximum QG GLU 91 0.205 10.42 2.29 0.20 1.48 2.79 N GLY 92 93.314 4.12 109.42 3.91 99.10 120.10 2 shifts outside expected range. - peakcheck: peaks fit Deviations from chemical shift list: Dim Peaks Median Average Maximum RMSD Number Tolerance 1 1116 0.006 0.006 0.045 0.014 3 0.030 2 1128 0.000 0.000 0.039 0.005 1 0.030 3 1128 0.007 0.038 41.410 1.270 2 0.300 - peakcheck: atom shift check Atom Residue Shift Median Deviation Peaks H GLY 49 8.568 8.565 0.045 13 QE PHE 53 7.143 7.173 0.030 1 H ARG 58 8.176 8.137 0.039 2 N GLY 92 93.314 134.724 41.410 1 N THR 99 118.766 118.766 10.020 5 5 shifts with spread larger than tolerance. - peakcheck: peak deviations Peak Dim Deviation Atom Residue 737 1 -0.045 H GLY 49 910 1 0.030 QE PHE 53 1185 3 -10.020 N THR 99 1524 3 41.410 N GLY 92 1883 1 -0.038 H ARG 58 1883 2 -0.039 H ARG 58 6 deviations larger than tolerance. ------------------------------------------------------------ Peak list : c13no Proton list: at5g39720 - peakcheck: read prot at5g39720 unknown=skip Chemical shift list "at5g39720.prot" read, 1493 chemical shifts. - peakcheck: read peaks c13no format= *** WARNING: Assignment of peak 910 not found in chemical shift list. *** WARNING: Assignment of peak 968 not found in chemical shift list. *** WARNING: Assignment of peak 1028 not found in chemical shift list. *** WARNING: Assignment of peak 1423 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. *** WARNING: Assignment of peak 2579 not found in chemical shift list. *** WARNING: Assignment of peak 2580 not found in chemical shift list. *** WARNING: Assignment of peak 2581 not found in chemical shift list. *** WARNING: Assignment of peak 2582 not found in chemical shift list. *** WARNING: Assignment of peak 2586 not found in chemical shift list. *** WARNING: Assignment of peak 2587 not found in chemical shift list. *** WARNING: Assignment of peak 2588 not found in chemical shift list. *** WARNING: Assignment of peak 2589 not found in chemical shift list. *** WARNING: Assignment of peak 2596 not found in chemical shift list. *** WARNING: Assignment of peak 2597 not found in chemical shift list. *** WARNING: Assignment of peak 2598 not found in chemical shift list. *** WARNING: Assignment of peak 2599 not found in chemical shift list. Peak list "c13no.peaks" read, 2218 peaks, 1176 assignments. - peakcheck: peaks fit Deviations from chemical shift list: Dim Peaks Median Average Maximum RMSD Number Tolerance 1 1181 0.005 0.003 0.174 0.016 21 0.030 2 1283 -0.004 -0.005 0.030 0.009 0 0.030 3 1283 -0.045 -0.388 961.117 27.128 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 QD PHE 26 6.900 6.946 0.046 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 8.273 0.032 2 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 ARG 97 8.915 8.832 0.174 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 H ILE 144 8.740 8.729 0.042 6 H MET 151 8.216 8.190 0.053 5 H GLU 152 8.137 8.127 0.039 3 H GLY 161 8.537 8.486 0.051 1 25 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 88 824 1 -0.039 H ILE 102 836 1 -0.043 H ILE 102 996 1 -0.062 H ARG 137 1075 3 0.332 CG LYS 74 1087 1 -0.039 H GLU 152 1140 1 -0.046 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 1422 1 0.046 QD 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 -0.053 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 47 deviations larger than tolerance. ------------------------------------------------------------ Peak list : c13ar Proton list: at5g39720 - peakcheck: read prot at5g39720 unknown=skip Chemical shift list "at5g39720.prot" read, 1493 chemical shifts. - peakcheck: read peaks c13ar format= *** WARNING: Assignment of peak 485 not found in chemical shift list. *** WARNING: Assignment of peak 487 not found in chemical shift list. *** WARNING: Assignment of peak 488 not found in chemical shift list. *** WARNING: Assignment of peak 642 not found in chemical shift list. *** WARNING: Assignment of peak 647 not found in chemical shift list. *** WARNING: Assignment of peak 648 not found in chemical shift list. *** WARNING: Assignment of peak 683 not found in chemical shift list. Peak list "c13ar.peaks" read, 568 peaks, 160 assignments. - peakcheck: peaks fit Deviations from chemical shift list: Dim Peaks Median Average Maximum RMSD Number Tolerance 1 164 0.006 0.004 0.029 0.014 0 0.030 2 161 -0.007 -0.008 0.019 0.009 0 0.030 3 161 0.000 -0.010 0.396 0.062 4 0.300 - peakcheck: atom shift check Atom Residue Shift Median Deviation Peaks CE1 PHE 53 131.523 131.127 0.396 5 1 shift with spread larger than tolerance. - peakcheck: peak deviations Peak Dim Deviation Atom Residue 207 3 -0.396 CE1 PHE 53 208 3 -0.396 CE1 PHE 53 209 3 -0.396 CE1 PHE 53 695 3 -0.396 CE1 PHE 53 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 7 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 6 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 7 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 7 s, f = 6.20815. Structure minimized in 9 s, f = 4.17883. Structure minimized in 7 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 7 s, f = 7.16443. Structure minimized in 8 s, f = 4.27290. Structure minimized in 8 s, f = 5.54915. Structure minimized in 6 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 6 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 7 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 8 s, f = 4.49870. 100 structures finished in 87 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, 1493 chemical shifts. - calibration: read peaks n15no format= *** WARNING: Assignment of peak 1188 not found in chemical shift list. *** WARNING: Assignment of peak 1328 not found in chemical shift list. Peak list "n15no.peaks" read, 1735 peaks, 1116 assignments. - calibration: peaks select "** list=1" 1735 of 1735 peaks, 1735 of 1735 assignments selected. - calibration: peaks set volume=abs(volume) Volume of 1735 peaks set. - calibration: peaks simplecal dref=4.0 Calibration constant for peak list 1: 6.12E+06 Upper limit set for 1735 peaks. - calibration: caltab peaks Distance bounds: -2.99 A: 197 11.4% 3.00-3.99 A: 748 43.1% 4.00-4.99 A: 701 40.4% 5.00-5.99 A: 87 5.0% 6.00- A: 0 0.0% All: 1735 100.0% - calibration: read prot at5g39720 unknown=warn append Chemical shift list "at5g39720.prot" read, 1493 chemical shifts. - calibration: read peaks c13no format= append *** WARNING: Assignment of peak 910 not found in chemical shift list. *** WARNING: Assignment of peak 968 not found in chemical shift list. *** WARNING: Assignment of peak 1028 not found in chemical shift list. *** WARNING: Assignment of peak 1423 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. *** WARNING: Assignment of peak 2579 not found in chemical shift list. *** WARNING: Assignment of peak 2580 not found in chemical shift list. *** WARNING: Assignment of peak 2581 not found in chemical shift list. *** WARNING: Assignment of peak 2582 not found in chemical shift list. *** WARNING: Assignment of peak 2586 not found in chemical shift list. *** WARNING: Assignment of peak 2587 not found in chemical shift list. *** WARNING: Assignment of peak 2588 not found in chemical shift list. *** WARNING: Assignment of peak 2589 not found in chemical shift list. *** WARNING: Assignment of peak 2596 not found in chemical shift list. *** WARNING: Assignment of peak 2597 not found in chemical shift list. *** WARNING: Assignment of peak 2598 not found in chemical shift list. *** WARNING: Assignment of peak 2599 not found in chemical shift list. Peak list "c13no.peaks" read, 2218 peaks, 1176 assignments. - calibration: peaks select "** list=2" 2218 of 3953 peaks, 2218 of 3953 assignments selected. - calibration: peaks set volume=abs(volume) Volume of 2218 peaks set. - calibration: peaks simplecal dref=4.0 Calibration constant for peak list 2: 9.88E+06 Upper limit set for 2218 peaks. - calibration: caltab peaks Distance bounds: -2.99 A: 353 15.9% 3.00-3.99 A: 891 40.2% 4.00-4.99 A: 824 37.2% 5.00-5.99 A: 148 6.7% 6.00- A: 0 0.0% All: 2218 100.0% - calibration: read prot at5g39720 unknown=warn append Chemical shift list "at5g39720.prot" read, 1493 chemical shifts. - calibration: read peaks c13ar format= append *** WARNING: Assignment of peak 485 not found in chemical shift list. *** WARNING: Assignment of peak 487 not found in chemical shift list. *** WARNING: Assignment of peak 488 not found in chemical shift list. *** WARNING: Assignment of peak 642 not found in chemical shift list. *** WARNING: Assignment of peak 647 not found in chemical shift list. *** WARNING: Assignment of peak 648 not found in chemical shift list. *** WARNING: Assignment of peak 683 not found in chemical shift list. Peak list "c13ar.peaks" read, 568 peaks, 160 assignments. - calibration: peaks select "** list=3" 568 of 4521 peaks, 568 of 4521 assignments selected. - calibration: peaks set volume=abs(volume) Volume of 568 peaks set. - calibration: peaks simplecal dref=4.0 Calibration constant for peak list 3: 3.36E+06 Upper limit set for 568 peaks. - calibration: caltab peaks Distance bounds: -2.99 A: 66 11.6% 3.00-3.99 A: 241 42.4% 4.00-4.99 A: 247 43.5% 5.00-5.99 A: 12 2.1% 6.00- A: 0 0.0% All: 568 100.0% - calibration: peaks select ** 4521 of 4521 peaks, 4521 of 4521 assignments selected. - noeassign: peaks select none 0 of 4521 peaks, 0 of 4521 assignments selected. - noeassign: peak unassign "! / **" Assignment of 4521 peaks deleted. - noeassign: peaks select "! *, *" 4521 of 4521 peaks, 4521 of 4521 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 2642 upper limits added, 8/31 at lower/upper bound, average 4.00 A. - noeassign: distance unique 156 duplicate distance constraints deleted. - noeassign: distance select "*, * levels=2.. multiple=ifall" 739 of 2486 distance constraints, 2146 of 5926 assignments selected. - noeassign: distance combine sort=individual equal 739 constraints: 3 unchanged, 736 combined, 0 deleted. - noeassign: distance select "*, *" 2486 of 2486 distance constraints, 8063 of 8063 assignments selected. - noeassign: distance multiple 671 distance constraints deleted. - noeassign: write upl cycle1.upl Distance constraint file "cycle1.upl" written, 1815 upper limits, 6826 assignments. - noeassign: caltab Distance bounds: -2.99 A: 63 3.5% 3.00-3.99 A: 1162 64.0% 4.00-4.99 A: 548 30.2% 5.00-5.99 A: 42 2.3% 6.00- A: 0 0.0% All: 1815 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, 1815 upper limits, 6826 assignments. Angle constraint file "at5g39720.aco" read, 189 constraints for 189 angles. 100 structures selected. 100 random structures created (seed 434726). Structure annealed in 98 s, f = 393.213. Structure annealed in 96 s, f = 338.854. Structure annealed in 95 s, f = 398.333. Structure annealed in 96 s, f = 382.391. Structure annealed in 95 s, f = 468.623. Structure annealed in 96 s, f = 372.066. Structure annealed in 96 s, f = 409.565. Structure annealed in 96 s, f = 472.094. Structure annealed in 95 s, f = 418.227. Structure annealed in 94 s, f = 338.208. Structure annealed in 94 s, f = 345.587. Structure annealed in 93 s, f = 427.927. Structure annealed in 97 s, f = 349.408. Structure annealed in 96 s, f = 442.411. Structure annealed in 95 s, f = 345.362. Structure annealed in 93 s, f = 397.622. Structure annealed in 96 s, f = 468.717. Structure annealed in 95 s, f = 302.136. Structure annealed in 94 s, f = 509.495. Structure annealed in 95 s, f = 372.603. Structure annealed in 93 s, f = 337.288. Structure annealed in 98 s, f = 511.537. Structure annealed in 97 s, f = 506.273. Structure annealed in 94 s, f = 506.240. Structure annealed in 95 s, f = 411.757. Structure annealed in 97 s, f = 342.319. Structure annealed in 98 s, f = 543.116. Structure annealed in 95 s, f = 320.463. Structure annealed in 97 s, f = 428.528. Structure annealed in 97 s, f = 437.134. Structure annealed in 95 s, f = 406.594. Structure annealed in 95 s, f = 337.392. Structure annealed in 93 s, f = 430.725. Structure annealed in 95 s, f = 473.572. Structure annealed in 97 s, f = 378.198. Structure annealed in 98 s, f = 571.205. Structure annealed in 97 s, f = 491.371. Structure annealed in 95 s, f = 323.800. Structure annealed in 97 s, f = 417.299. Structure annealed in 93 s, f = 310.200. Structure annealed in 94 s, f = 366.963. Structure annealed in 94 s, f = 477.513. Structure annealed in 95 s, f = 470.751. Structure annealed in 96 s, f = 479.105. Structure annealed in 99 s, f = 536.036. Structure annealed in 96 s, f = 384.815. Structure annealed in 95 s, f = 425.413. Structure annealed in 100 s, f = 526.434. Structure annealed in 98 s, f = 511.647. Structure annealed in 92 s, f = 274.624. Structure annealed in 95 s, f = 412.645. Structure annealed in 93 s, f = 482.504. Structure annealed in 98 s, f = 395.637. Structure annealed in 96 s, f = 333.635. Structure annealed in 96 s, f = 391.575. Structure annealed in 95 s, f = 400.395. Structure annealed in 97 s, f = 405.864. Structure annealed in 94 s, f = 384.162. Structure annealed in 97 s, f = 324.489. Structure annealed in 98 s, f = 485.373. Structure annealed in 96 s, f = 303.829. Structure annealed in 97 s, f = 433.718. Structure annealed in 93 s, f = 352.104. Structure annealed in 93 s, f = 345.259. Structure annealed in 95 s, f = 292.819. Structure annealed in 95 s, f = 388.882. Structure annealed in 95 s, f = 355.945. Structure annealed in 95 s, f = 489.630. Structure annealed in 98 s, f = 443.363. Structure annealed in 96 s, f = 338.659. Structure annealed in 96 s, f = 411.306. Structure annealed in 102 s, f = 500.712. Structure annealed in 96 s, f = 470.199. Structure annealed in 96 s, f = 423.750. Structure annealed in 98 s, f = 365.499. Structure annealed in 94 s, f = 313.129. Structure annealed in 93 s, f = 366.411. Structure annealed in 103 s, f = 427.188. Structure annealed in 97 s, f = 462.063. Structure annealed in 98 s, f = 387.354. Structure annealed in 97 s, f = 401.671. Structure annealed in 97 s, f = 312.369. Structure annealed in 101 s, f = 322.009. Structure annealed in 98 s, f = 508.439. Structure annealed in 97 s, f = 368.511. Structure annealed in 98 s, f = 546.264. Structure annealed in 96 s, f = 370.096. Structure annealed in 98 s, f = 370.008. Structure annealed in 96 s, f = 405.860. Structure annealed in 102 s, f = 371.157. Structure annealed in 95 s, f = 346.633. Structure annealed in 95 s, f = 333.133. Structure annealed in 97 s, f = 444.033. Structure annealed in 93 s, f = 366.984. Structure annealed in 96 s, f = 364.062. Structure annealed in 92 s, f = 397.204. Structure annealed in 102 s, f = 434.661. Structure annealed in 97 s, f = 405.852. Structure annealed in 95 s, f = 323.554. Structure annealed in 98 s, f = 358.258. 100 structures finished in 994 s (9 s/structure). Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 274.62 11 0.1120 2.28 249 152.6 0.74 9411.8955 43.38 2 292.82 14 0.1172 2.63 228 141.7 0.85 9013.4450 67.07 3 302.14 7 0.1151 2.02 292 173.6 0.95 9612.7201 49.16 4 303.83 17 0.1211 2.46 217 144.4 0.76 9312.9349 51.75 5 310.20 13 0.1183 2.11 254 155.3 0.79 8713.6767 61.90 6 312.37 14 0.1191 2.93 309 178.9 0.68 9012.5069 52.85 7 313.13 12 0.1171 3.03 248 155.1 0.72 9914.7106 65.15 8 320.46 14 0.1225 2.65 294 166.8 0.73 8412.4272 50.72 9 322.01 15 0.1243 2.62 295 166.0 0.69 9512.3167 43.86 10 323.55 13 0.1191 2.00 285 160.7 0.69 9415.2240 60.59 11 323.80 16 0.1202 2.84 295 176.5 0.68 8313.6752 56.85 12 324.49 14 0.1188 2.71 283 176.1 1.00 9013.9142 91.19 13 333.13 17 0.1211 2.65 292 165.7 0.77 7514.5386 59.48 14 333.64 10 0.1169 2.36 306 175.0 0.86 10915.4805 57.92 15 337.29 16 0.1233 2.34 293 165.4 0.87 9113.6978 66.05 16 337.39 11 0.1190 2.15 297 172.9 0.78 9715.9439 51.83 17 338.21 13 0.1205 2.27 277 163.7 0.68 9616.1718101.01 18 338.66 11 0.1239 2.54 263 157.3 0.84 9715.3088 72.20 19 338.85 10 0.1182 2.82 269 155.0 0.71 9617.3543 84.34 20 342.32 14 0.1191 2.20 308 180.6 0.76 8615.5889 59.59 Ave 321.15 13 0.1193 2.48 278 164.2 0.78 9214.1766 62.34 +/- 17.46 3 0.0029 0.30 26 11.0 0.09 7 1.4697 14.74 Min 274.62 7 0.1120 2.00 217 141.7 0.68 7511.8955 43.38 Max 342.32 17 0.1243 3.03 309 180.6 1.00 10917.3543101.01 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: 1049 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, 1493 chemical shifts. *** WARNING: Assignment of peak 1188 not found in chemical shift list. *** WARNING: Assignment of peak 1328 not found in chemical shift list. Peak list "n15no.peaks" read, 1735 peaks, 1116 assignments. 1735 of 1735 peaks, 1735 of 1735 assignments selected. Volume of 1735 peaks set. Calibration constant for peak list 1: 6.12E+06 Upper limit set for 1735 peaks. Distance bounds: -2.99 A: 197 11.4% 3.00-3.99 A: 748 43.1% 4.00-4.99 A: 701 40.4% 5.00-5.99 A: 87 5.0% 6.00- A: 0 0.0% All: 1735 100.0% Chemical shift list "at5g39720.prot" read, 1493 chemical shifts. *** WARNING: Assignment of peak 910 not found in chemical shift list. *** WARNING: Assignment of peak 968 not found in chemical shift list. *** WARNING: Assignment of peak 1028 not found in chemical shift list. *** WARNING: Assignment of peak 1423 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. *** WARNING: Assignment of peak 2579 not found in chemical shift list. *** WARNING: Assignment of peak 2580 not found in chemical shift list. *** WARNING: Assignment of peak 2581 not found in chemical shift list. *** WARNING: Assignment of peak 2582 not found in chemical shift list. *** WARNING: Assignment of peak 2586 not found in chemical shift list. *** WARNING: Assignment of peak 2587 not found in chemical shift list. *** WARNING: Assignment of peak 2588 not found in chemical shift list. *** WARNING: Assignment of peak 2589 not found in chemical shift list. *** WARNING: Assignment of peak 2596 not found in chemical shift list. *** WARNING: Assignment of peak 2597 not found in chemical shift list. *** WARNING: Assignment of peak 2598 not found in chemical shift list. *** WARNING: Assignment of peak 2599 not found in chemical shift list. Peak list "c13no.peaks" read, 2218 peaks, 1176 assignments. 2218 of 3953 peaks, 2218 of 3953 assignments selected. Volume of 2218 peaks set. Calibration constant for peak list 2: 9.88E+06 Upper limit set for 2218 peaks. Distance bounds: -2.99 A: 353 15.9% 3.00-3.99 A: 891 40.2% 4.00-4.99 A: 824 37.2% 5.00-5.99 A: 148 6.7% 6.00- A: 0 0.0% All: 2218 100.0% Chemical shift list "at5g39720.prot" read, 1493 chemical shifts. *** WARNING: Assignment of peak 485 not found in chemical shift list. *** WARNING: Assignment of peak 487 not found in chemical shift list. *** WARNING: Assignment of peak 488 not found in chemical shift list. *** WARNING: Assignment of peak 642 not found in chemical shift list. *** WARNING: Assignment of peak 647 not found in chemical shift list. *** WARNING: Assignment of peak 648 not found in chemical shift list. *** WARNING: Assignment of peak 683 not found in chemical shift list. Peak list "c13ar.peaks" read, 568 peaks, 160 assignments. 568 of 4521 peaks, 568 of 4521 assignments selected. Volume of 568 peaks set. Calibration constant for peak list 3: 3.36E+06 Upper limit set for 568 peaks. Distance bounds: -2.99 A: 66 11.6% 3.00-3.99 A: 241 42.4% 4.00-4.99 A: 247 43.5% 5.00-5.99 A: 12 2.1% 6.00- A: 0 0.0% All: 568 100.0% 4521 of 4521 peaks, 4521 of 4521 assignments selected. 0 of 4521 peaks, 0 of 4521 assignments selected. Assignment of 4521 peaks deleted. 4521 of 4521 peaks, 4521 of 4521 assignments selected. Distance constraint file "cycle1.upl" read, 1815 upper limits, 6826 assignments. PDB coordinate file "cycle1.pdb" read, 20 conformers. Distance constraint file "cycle0.upl" read, 27660 upper limits, 27660 assignments. 2590 upper limits added, 9/26 at lower/upper bound, average 3.98 A. 455 duplicate distance constraints deleted. 613 of 2135 distance constraints, 731 of 2659 assignments selected. 613 constraints: 1 unchanged, 612 combined, 0 deleted. 2135 of 2135 distance constraints, 3388 of 3388 assignments selected. 561 distance constraints deleted. Distance constraint file "cycle2.upl" written, 1574 upper limits, 2684 assignments. Distance bounds: -2.99 A: 64 4.1% 3.00-3.99 A: 1019 64.7% 4.00-4.99 A: 453 28.8% 5.00-5.99 A: 38 2.4% 6.00- A: 0 0.0% All: 1574 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, 1574 upper limits, 2684 assignments. Angle constraint file "at5g39720.aco" read, 189 constraints for 189 angles. 100 structures selected. 100 random structures created (seed 434726). Structure annealed in 63 s, f = 83.8019. Structure annealed in 63 s, f = 110.768. Structure annealed in 65 s, f = 132.390. Structure annealed in 64 s, f = 72.2283. Structure annealed in 61 s, f = 106.963. Structure annealed in 63 s, f = 129.801. Structure annealed in 65 s, f = 120.571. Structure annealed in 66 s, f = 134.242. Structure annealed in 64 s, f = 92.4066. Structure annealed in 65 s, f = 158.929. Structure annealed in 63 s, f = 186.892. Structure annealed in 63 s, f = 129.950. Structure annealed in 62 s, f = 110.163. Structure annealed in 63 s, f = 113.991. Structure annealed in 63 s, f = 72.9704. Structure annealed in 62 s, f = 86.4247. Structure annealed in 64 s, f = 150.497. Structure annealed in 64 s, f = 90.3733. Structure annealed in 65 s, f = 90.7438. Structure annealed in 62 s, f = 123.232. Structure annealed in 63 s, f = 129.658. Structure annealed in 63 s, f = 126.597. Structure annealed in 63 s, f = 90.9371. Structure annealed in 64 s, f = 97.6274. Structure annealed in 64 s, f = 77.4044. Structure annealed in 65 s, f = 130.396. Structure annealed in 65 s, f = 128.207. Structure annealed in 65 s, f = 172.906. Structure annealed in 63 s, f = 116.723. Structure annealed in 64 s, f = 83.2723. Structure annealed in 62 s, f = 111.135. Structure annealed in 65 s, f = 91.2183. Structure annealed in 61 s, f = 101.751. Structure annealed in 62 s, f = 100.343. Structure annealed in 64 s, f = 85.8780. Structure annealed in 65 s, f = 206.157. Structure annealed in 64 s, f = 107.823. Structure annealed in 65 s, f = 139.937. Structure annealed in 64 s, f = 108.257. Structure annealed in 63 s, f = 85.2120. Structure annealed in 65 s, f = 83.4293. Structure annealed in 66 s, f = 130.765. Structure annealed in 64 s, f = 115.357. Structure annealed in 65 s, f = 96.8439. Structure annealed in 66 s, f = 138.806. Structure annealed in 65 s, f = 131.175. Structure annealed in 65 s, f = 115.054. Structure annealed in 63 s, f = 88.2349. Structure annealed in 62 s, f = 102.248. Structure annealed in 63 s, f = 131.148. Structure annealed in 72 s, f = 147.894. Structure annealed in 64 s, f = 107.856. Structure annealed in 65 s, f = 80.0792. Structure annealed in 71 s, f = 170.620. Structure annealed in 64 s, f = 86.3827. Structure annealed in 65 s, f = 114.321. Structure annealed in 63 s, f = 103.008. Structure annealed in 63 s, f = 133.797. Structure annealed in 64 s, f = 116.508. Structure annealed in 66 s, f = 163.420. Structure annealed in 61 s, f = 91.0346. Structure annealed in 64 s, f = 84.2089. Structure annealed in 63 s, f = 125.389. Structure annealed in 63 s, f = 145.291. Structure annealed in 65 s, f = 104.711. Structure annealed in 63 s, f = 85.9458. Structure annealed in 65 s, f = 74.4345. Structure annealed in 75 s, f = 118.616. Structure annealed in 62 s, f = 90.4701. Structure annealed in 74 s, f = 92.5140. Structure annealed in 62 s, f = 112.578. Structure annealed in 64 s, f = 102.280. Structure annealed in 64 s, f = 154.657. Structure annealed in 67 s, f = 185.576. Structure annealed in 64 s, f = 81.4435. Structure annealed in 63 s, f = 83.4364. Structure annealed in 63 s, f = 70.8926. Structure annealed in 64 s, f = 106.621. Structure annealed in 76 s, f = 85.4868. Structure annealed in 75 s, f = 142.049. Structure annealed in 64 s, f = 69.1243. Structure annealed in 64 s, f = 111.350. Structure annealed in 63 s, f = 85.5372. Structure annealed in 65 s, f = 148.521. Structure annealed in 64 s, f = 72.4453. Structure annealed in 65 s, f = 141.949. Structure annealed in 64 s, f = 77.9365. Structure annealed in 66 s, f = 181.263. Structure annealed in 79 s, f = 106.938. Structure annealed in 76 s, f = 90.8730. Structure annealed in 65 s, f = 116.667. Structure annealed in 65 s, f = 124.873. Structure annealed in 64 s, f = 110.074. Structure annealed in 65 s, f = 170.497. Structure annealed in 62 s, f = 86.4202. Structure annealed in 62 s, f = 92.2419. Structure annealed in 63 s, f = 130.557. Structure annealed in 61 s, f = 77.6826. Structure annealed in 76 s, f = 82.8109. Structure annealed in 75 s, f = 92.7993. 100 structures finished in 707 s (7 s/structure). Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 69.12 4 0.0939 1.57 57 50.6 0.53 38 4.5755 18.34 2 70.89 10 0.0991 1.71 45 41.6 0.50 30 3.9833 22.92 3 72.23 14 0.0972 1.82 49 49.1 0.59 33 4.7253 25.44 4 72.45 11 0.0974 1.66 49 49.0 0.48 43 4.5647 16.46 5 72.97 14 0.0983 1.67 56 47.8 0.51 39 4.4986 15.55 6 74.43 11 0.1012 1.70 43 46.1 0.47 37 4.5631 20.55 7 77.40 12 0.0993 1.78 62 53.4 0.54 47 4.8608 21.02 8 77.68 10 0.0991 1.76 55 52.1 0.54 48 5.2956 21.64 9 77.94 11 0.0975 1.66 64 57.9 0.61 46 5.3931 23.77 10 80.08 12 0.1026 1.68 52 53.3 0.59 44 4.9297 24.88 11 81.44 13 0.1029 1.62 54 49.9 0.51 44 5.3415 22.35 12 82.81 11 0.1018 1.67 54 55.8 0.53 51 5.5288 23.47 13 83.27 14 0.1057 2.09 49 49.0 0.54 46 5.1594 24.46 14 83.43 12 0.0997 1.70 77 58.9 0.56 48 5.6496 39.95 15 83.44 12 0.1011 1.63 63 58.9 0.49 45 5.6323 25.24 16 83.80 12 0.1027 1.76 59 52.8 0.63 46 5.6249 21.50 17 84.21 12 0.1018 1.81 56 53.5 0.43 49 6.4672 34.62 18 85.21 14 0.1031 1.63 58 58.1 0.70 49 5.3498 21.47 19 85.49 18 0.1065 1.67 64 51.8 0.50 46 5.0293 20.36 20 85.54 14 0.1035 1.68 79 58.3 0.50 49 5.0932 23.54 Ave 79.19 12 0.1007 1.71 57 52.4 0.54 44 5.1133 23.38 +/- 5.32 3 0.0030 0.11 9 4.6 0.06 6 0.5408 5.39 Min 69.12 4 0.0939 1.57 43 41.6 0.43 30 3.9833 15.55 Max 85.54 18 0.1065 2.09 79 58.9 0.70 51 6.4672 39.95 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: 755 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, 1493 chemical shifts. *** WARNING: Assignment of peak 1188 not found in chemical shift list. *** WARNING: Assignment of peak 1328 not found in chemical shift list. Peak list "n15no.peaks" read, 1735 peaks, 1116 assignments. 1735 of 1735 peaks, 1735 of 1735 assignments selected. Volume of 1735 peaks set. Calibration constant for peak list 1: 6.12E+06 Upper limit set for 1735 peaks. Distance bounds: -2.99 A: 197 11.4% 3.00-3.99 A: 748 43.1% 4.00-4.99 A: 701 40.4% 5.00-5.99 A: 87 5.0% 6.00- A: 0 0.0% All: 1735 100.0% Chemical shift list "at5g39720.prot" read, 1493 chemical shifts. *** WARNING: Assignment of peak 910 not found in chemical shift list. *** WARNING: Assignment of peak 968 not found in chemical shift list. *** WARNING: Assignment of peak 1028 not found in chemical shift list. *** WARNING: Assignment of peak 1423 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. *** WARNING: Assignment of peak 2579 not found in chemical shift list. *** WARNING: Assignment of peak 2580 not found in chemical shift list. *** WARNING: Assignment of peak 2581 not found in chemical shift list. *** WARNING: Assignment of peak 2582 not found in chemical shift list. *** WARNING: Assignment of peak 2586 not found in chemical shift list. *** WARNING: Assignment of peak 2587 not found in chemical shift list. *** WARNING: Assignment of peak 2588 not found in chemical shift list. *** WARNING: Assignment of peak 2589 not found in chemical shift list. *** WARNING: Assignment of peak 2596 not found in chemical shift list. *** WARNING: Assignment of peak 2597 not found in chemical shift list. *** WARNING: Assignment of peak 2598 not found in chemical shift list. *** WARNING: Assignment of peak 2599 not found in chemical shift list. Peak list "c13no.peaks" read, 2218 peaks, 1176 assignments. 2218 of 3953 peaks, 2218 of 3953 assignments selected. Volume of 2218 peaks set. Calibration constant for peak list 2: 9.88E+06 Upper limit set for 2218 peaks. Distance bounds: -2.99 A: 353 15.9% 3.00-3.99 A: 891 40.2% 4.00-4.99 A: 824 37.2% 5.00-5.99 A: 148 6.7% 6.00- A: 0 0.0% All: 2218 100.0% Chemical shift list "at5g39720.prot" read, 1493 chemical shifts. *** WARNING: Assignment of peak 485 not found in chemical shift list. *** WARNING: Assignment of peak 487 not found in chemical shift list. *** WARNING: Assignment of peak 488 not found in chemical shift list. *** WARNING: Assignment of peak 642 not found in chemical shift list. *** WARNING: Assignment of peak 647 not found in chemical shift list. *** WARNING: Assignment of peak 648 not found in chemical shift list. *** WARNING: Assignment of peak 683 not found in chemical shift list. Peak list "c13ar.peaks" read, 568 peaks, 160 assignments. 568 of 4521 peaks, 568 of 4521 assignments selected. Volume of 568 peaks set. Calibration constant for peak list 3: 3.36E+06 Upper limit set for 568 peaks. Distance bounds: -2.99 A: 66 11.6% 3.00-3.99 A: 241 42.4% 4.00-4.99 A: 247 43.5% 5.00-5.99 A: 12 2.1% 6.00- A: 0 0.0% All: 568 100.0% 4521 of 4521 peaks, 4521 of 4521 assignments selected. 0 of 4521 peaks, 0 of 4521 assignments selected. Assignment of 4521 peaks deleted. 4521 of 4521 peaks, 4521 of 4521 assignments selected. Distance constraint file "cycle2.upl" read, 1574 upper limits, 2684 assignments. PDB coordinate file "cycle2.pdb" read, 20 conformers. Distance constraint file "cycle0.upl" read, 27660 upper limits, 27660 assignments. 2519 upper limits added, 9/26 at lower/upper bound, average 3.98 A. 487 duplicate distance constraints deleted. 553 distance constraints deleted. Distance constraint file "cycle3.upl" written, 1479 upper limits, 1722 assignments. Distance bounds: -2.99 A: 53 3.6% 3.00-3.99 A: 712 48.1% 4.00-4.99 A: 624 42.2% 5.00-5.99 A: 90 6.1% 6.00- A: 0 0.0% All: 1479 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, 1479 upper limits, 1722 assignments. Angle constraint file "at5g39720.aco" read, 189 constraints for 189 angles. 100 structures selected. 100 random structures created (seed 434726). Structure annealed in 61 s, f = 81.5152. Structure annealed in 62 s, f = 151.314. Structure annealed in 65 s, f = 368.872. Structure annealed in 61 s, f = 120.862. Structure annealed in 60 s, f = 114.767. Structure annealed in 62 s, f = 224.750. Structure annealed in 65 s, f = 272.983. Structure annealed in 61 s, f = 98.2787. Structure annealed in 63 s, f = 321.141. Structure annealed in 62 s, f = 290.443. Structure annealed in 64 s, f = 321.174. Structure annealed in 60 s, f = 178.019. Structure annealed in 61 s, f = 87.2897. Structure annealed in 60 s, f = 88.1369. Structure annealed in 58 s, f = 91.0362. Structure annealed in 58 s, f = 182.972. Structure annealed in 59 s, f = 79.7331. Structure annealed in 64 s, f = 251.461. Structure annealed in 60 s, f = 102.214. Structure annealed in 61 s, f = 140.828. Structure annealed in 63 s, f = 240.218. Structure annealed in 58 s, f = 312.953. Structure annealed in 59 s, f = 216.297. Structure annealed in 62 s, f = 172.935. Structure annealed in 60 s, f = 82.1399. Structure annealed in 61 s, f = 129.609. Structure annealed in 60 s, f = 180.934. Structure annealed in 59 s, f = 103.558. Structure annealed in 64 s, f = 202.833. Structure annealed in 59 s, f = 122.150. Structure annealed in 66 s, f = 353.314. Structure annealed in 63 s, f = 278.503. Structure annealed in 60 s, f = 228.040. Structure annealed in 59 s, f = 122.873. Structure annealed in 61 s, f = 341.557. Structure annealed in 66 s, f = 296.521. Structure annealed in 64 s, f = 254.472. Structure annealed in 62 s, f = 136.574. Structure annealed in 66 s, f = 453.994. Structure annealed in 64 s, f = 237.712. Structure annealed in 60 s, f = 96.3721. Structure annealed in 59 s, f = 104.434. Structure annealed in 62 s, f = 224.137. Structure annealed in 66 s, f = 105.731. Structure annealed in 60 s, f = 91.6081. Structure annealed in 65 s, f = 231.159. Structure annealed in 64 s, f = 225.239. Structure annealed in 70 s, f = 282.626. Structure annealed in 62 s, f = 151.471. Structure annealed in 63 s, f = 302.558. Structure annealed in 60 s, f = 104.250. Structure annealed in 61 s, f = 103.294. Structure annealed in 61 s, f = 129.983. Structure annealed in 61 s, f = 130.743. Structure annealed in 73 s, f = 171.385. Structure annealed in 61 s, f = 135.512. Structure annealed in 61 s, f = 99.5133. Structure annealed in 60 s, f = 108.161. Structure annealed in 66 s, f = 531.820. Structure annealed in 70 s, f = 111.183. Structure annealed in 59 s, f = 99.3813. Structure annealed in 61 s, f = 182.993. Structure annealed in 60 s, f = 94.1890. Structure annealed in 59 s, f = 105.062. Structure annealed in 60 s, f = 104.250. Structure annealed in 59 s, f = 118.067. Structure annealed in 63 s, f = 190.267. Structure annealed in 73 s, f = 162.637. Structure annealed in 61 s, f = 79.5603. Structure annealed in 74 s, f = 186.640. Structure annealed in 60 s, f = 98.8811. Structure annealed in 60 s, f = 93.7991. Structure annealed in 61 s, f = 89.8669. Structure annealed in 61 s, f = 103.231. Structure annealed in 61 s, f = 126.664. Structure annealed in 60 s, f = 116.181. Structure annealed in 61 s, f = 218.565. Structure annealed in 58 s, f = 74.1982. Structure annealed in 73 s, f = 100.345. Structure annealed in 73 s, f = 109.571. Structure annealed in 60 s, f = 85.2080. Structure annealed in 63 s, f = 199.330. Structure annealed in 60 s, f = 119.278. Structure annealed in 60 s, f = 102.065. Structure annealed in 60 s, f = 90.0933. Structure annealed in 61 s, f = 138.291. Structure annealed in 60 s, f = 116.217. Structure annealed in 65 s, f = 293.600. Structure annealed in 74 s, f = 109.563. Structure annealed in 62 s, f = 247.171. Structure annealed in 73 s, f = 119.011. Structure annealed in 61 s, f = 76.3181. Structure annealed in 61 s, f = 125.724. Structure annealed in 62 s, f = 315.505. Structure annealed in 63 s, f = 320.545. Structure annealed in 59 s, f = 86.4853. Structure annealed in 57 s, f = 121.877. Structure annealed in 56 s, f = 105.674. Structure annealed in 55 s, f = 87.5971. Structure annealed in 50 s, f = 102.853. 100 structures finished in 667 s (6 s/structure). Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 75.41 36 0.1266 2.04 71 55.6 0.60 31 4.2225 19.52 2 76.32 44 0.1269 1.23 65 57.2 0.56 34 4.5972 20.29 3 79.56 40 0.1290 1.29 68 59.1 0.72 35 4.6863 22.35 4 79.73 41 0.1281 1.37 78 60.3 0.82 37 4.6160 26.07 5 81.52 43 0.1316 1.34 69 57.3 0.69 32 4.2627 16.52 6 82.14 35 0.1289 1.89 77 62.3 0.66 38 4.9933 22.35 7 85.21 42 0.1324 1.75 87 61.8 0.65 29 4.6686 20.77 8 86.49 41 0.1343 1.94 78 62.5 0.62 35 4.9676 19.22 9 87.29 39 0.1362 1.84 65 60.0 0.53 34 5.1766 24.60 10 87.60 46 0.1331 1.68 92 67.0 0.59 39 4.8676 18.06 11 88.14 41 0.1375 2.00 80 60.9 0.44 37 4.8472 20.10 12 89.87 35 0.1355 1.84 77 67.7 0.75 43 5.0049 22.89 13 90.09 45 0.1351 1.80 79 66.3 0.62 43 5.3873 21.92 14 91.04 41 0.1325 1.95 91 69.8 0.81 37 4.6063 19.88 15 91.61 42 0.1320 1.49 95 74.3 0.82 41 5.0833 23.56 16 93.80 45 0.1368 1.71 100 69.7 0.66 43 4.9559 20.63 17 94.19 47 0.1385 1.78 83 71.0 0.65 38 4.7377 20.09 18 96.37 48 0.1425 2.13 83 65.2 0.61 36 5.2405 21.97 19 98.28 55 0.1437 2.22 85 67.5 0.84 41 4.7889 25.57 20 98.88 47 0.1350 1.80 91 70.3 0.98 48 6.7419 48.17 Ave 87.68 43 0.1338 1.75 81 64.3 0.68 38 4.9226 22.73 +/- 6.77 5 0.0046 0.27 10 5.2 0.12 5 0.5069 6.29 Min 75.41 35 0.1266 1.23 65 55.6 0.44 29 4.2225 16.52 Max 98.88 55 0.1437 2.22 100 74.3 0.98 48 6.7419 48.17 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: 713 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, 1493 chemical shifts. *** WARNING: Assignment of peak 1188 not found in chemical shift list. *** WARNING: Assignment of peak 1328 not found in chemical shift list. Peak list "n15no.peaks" read, 1735 peaks, 1116 assignments. 1735 of 1735 peaks, 1735 of 1735 assignments selected. Volume of 1735 peaks set. Calibration constant for peak list 1: 6.12E+06 Upper limit set for 1735 peaks. Distance bounds: -2.99 A: 197 11.4% 3.00-3.99 A: 748 43.1% 4.00-4.99 A: 701 40.4% 5.00-5.99 A: 87 5.0% 6.00- A: 0 0.0% All: 1735 100.0% Chemical shift list "at5g39720.prot" read, 1493 chemical shifts. *** WARNING: Assignment of peak 910 not found in chemical shift list. *** WARNING: Assignment of peak 968 not found in chemical shift list. *** WARNING: Assignment of peak 1028 not found in chemical shift list. *** WARNING: Assignment of peak 1423 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. *** WARNING: Assignment of peak 2579 not found in chemical shift list. *** WARNING: Assignment of peak 2580 not found in chemical shift list. *** WARNING: Assignment of peak 2581 not found in chemical shift list. *** WARNING: Assignment of peak 2582 not found in chemical shift list. *** WARNING: Assignment of peak 2586 not found in chemical shift list. *** WARNING: Assignment of peak 2587 not found in chemical shift list. *** WARNING: Assignment of peak 2588 not found in chemical shift list. *** WARNING: Assignment of peak 2589 not found in chemical shift list. *** WARNING: Assignment of peak 2596 not found in chemical shift list. *** WARNING: Assignment of peak 2597 not found in chemical shift list. *** WARNING: Assignment of peak 2598 not found in chemical shift list. *** WARNING: Assignment of peak 2599 not found in chemical shift list. Peak list "c13no.peaks" read, 2218 peaks, 1176 assignments. 2218 of 3953 peaks, 2218 of 3953 assignments selected. Volume of 2218 peaks set. Calibration constant for peak list 2: 9.88E+06 Upper limit set for 2218 peaks. Distance bounds: -2.99 A: 353 15.9% 3.00-3.99 A: 891 40.2% 4.00-4.99 A: 824 37.2% 5.00-5.99 A: 148 6.7% 6.00- A: 0 0.0% All: 2218 100.0% Chemical shift list "at5g39720.prot" read, 1493 chemical shifts. *** WARNING: Assignment of peak 485 not found in chemical shift list. *** WARNING: Assignment of peak 487 not found in chemical shift list. *** WARNING: Assignment of peak 488 not found in chemical shift list. *** WARNING: Assignment of peak 642 not found in chemical shift list. *** WARNING: Assignment of peak 647 not found in chemical shift list. *** WARNING: Assignment of peak 648 not found in chemical shift list. *** WARNING: Assignment of peak 683 not found in chemical shift list. Peak list "c13ar.peaks" read, 568 peaks, 160 assignments. 568 of 4521 peaks, 568 of 4521 assignments selected. Volume of 568 peaks set. Calibration constant for peak list 3: 3.36E+06 Upper limit set for 568 peaks. Distance bounds: -2.99 A: 66 11.6% 3.00-3.99 A: 241 42.4% 4.00-4.99 A: 247 43.5% 5.00-5.99 A: 12 2.1% 6.00- A: 0 0.0% All: 568 100.0% 4521 of 4521 peaks, 4521 of 4521 assignments selected. 0 of 4521 peaks, 0 of 4521 assignments selected. Assignment of 4521 peaks deleted. 4521 of 4521 peaks, 4521 of 4521 assignments selected. Distance constraint file "cycle3.upl" read, 1479 upper limits, 1722 assignments. PDB coordinate file "cycle3.pdb" read, 20 conformers. Distance constraint file "cycle0.upl" read, 27660 upper limits, 27660 assignments. 2528 upper limits added, 5/71 at lower/upper bound, average 4.10 A. 507 duplicate distance constraints deleted. 548 distance constraints deleted. Distance constraint file "cycle4.upl" written, 1473 upper limits, 1702 assignments. Distance bounds: -2.99 A: 41 2.8% 3.00-3.99 A: 588 39.9% 4.00-4.99 A: 642 43.6% 5.00-5.99 A: 202 13.7% 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 "cycle4.upl" read, 1473 upper limits, 1702 assignments. Angle constraint file "at5g39720.aco" read, 189 constraints for 189 angles. 100 structures selected. 100 random structures created (seed 434726). Structure annealed in 61 s, f = 32.9910. Structure annealed in 61 s, f = 126.513. Structure annealed in 57 s, f = 13.2813. Structure annealed in 58 s, f = 127.637. Structure annealed in 54 s, f = 16.4814. Structure annealed in 57 s, f = 18.8211. Structure annealed in 64 s, f = 402.082. Structure annealed in 62 s, f = 128.061. Structure annealed in 58 s, f = 17.1139. Structure annealed in 57 s, f = 58.6118. Structure annealed in 55 s, f = 16.3725. Structure annealed in 61 s, f = 115.506. Structure annealed in 56 s, f = 25.7530. Structure annealed in 58 s, f = 15.2881. Structure annealed in 61 s, f = 141.238. Structure annealed in 60 s, f = 51.4534. Structure annealed in 58 s, f = 28.5672. Structure annealed in 59 s, f = 14.5779. Structure annealed in 60 s, f = 74.2372. Structure annealed in 58 s, f = 14.1281. Structure annealed in 55 s, f = 32.8607. Structure annealed in 54 s, f = 12.8734. Structure annealed in 58 s, f = 27.3119. Structure annealed in 58 s, f = 19.1982. Structure annealed in 59 s, f = 27.6425. Structure annealed in 58 s, f = 65.0508. Structure annealed in 58 s, f = 16.7610. Structure annealed in 61 s, f = 277.621. Structure annealed in 58 s, f = 57.3894. Structure annealed in 57 s, f = 16.9126. Structure annealed in 58 s, f = 29.5963. Structure annealed in 60 s, f = 60.6218. Structure annealed in 61 s, f = 305.876. Structure annealed in 61 s, f = 213.323. Structure annealed in 60 s, f = 56.4130. Structure annealed in 60 s, f = 32.2568. Structure annealed in 58 s, f = 13.0359. Structure annealed in 57 s, f = 32.3720. Structure annealed in 57 s, f = 29.8851. Structure annealed in 59 s, f = 12.0344. Structure annealed in 59 s, f = 22.3698. Structure annealed in 62 s, f = 26.1569. Structure annealed in 58 s, f = 22.8943. Structure annealed in 58 s, f = 29.3670. Structure annealed in 59 s, f = 54.8469. Structure annealed in 58 s, f = 19.7665. Structure annealed in 57 s, f = 17.9226. Structure annealed in 61 s, f = 270.890. Structure annealed in 57 s, f = 62.6379. Structure annealed in 58 s, f = 194.576. Structure annealed in 67 s, f = 80.4053. Structure annealed in 63 s, f = 19.6997. Structure annealed in 63 s, f = 266.275. Structure annealed in 58 s, f = 28.8989. Structure annealed in 58 s, f = 30.0161. Structure annealed in 64 s, f = 305.037. Structure annealed in 63 s, f = 303.162. Structure annealed in 60 s, f = 43.3331. Structure annealed in 58 s, f = 17.2697. Structure annealed in 56 s, f = 19.7697. Structure annealed in 59 s, f = 54.2000. Structure annealed in 57 s, f = 16.3816. Structure annealed in 69 s, f = 58.8239. Structure annealed in 72 s, f = 213.386. Structure annealed in 59 s, f = 13.4781. Structure annealed in 60 s, f = 173.226. Structure annealed in 58 s, f = 24.3773. Structure annealed in 56 s, f = 21.5829. Structure annealed in 60 s, f = 14.0431. Structure annealed in 63 s, f = 222.959. Structure annealed in 57 s, f = 33.8747. Structure annealed in 64 s, f = 443.320. Structure annealed in 61 s, f = 79.8008. Structure annealed in 61 s, f = 342.402. Structure annealed in 63 s, f = 311.553. Structure annealed in 59 s, f = 80.5058. Structure annealed in 58 s, f = 23.9306. Structure annealed in 59 s, f = 52.6340. Structure annealed in 68 s, f = 15.6160. Structure annealed in 70 s, f = 29.6172. Structure annealed in 62 s, f = 276.998. Structure annealed in 63 s, f = 420.154. Structure annealed in 59 s, f = 14.9956. Structure annealed in 60 s, f = 88.9220. Structure annealed in 58 s, f = 18.8682. Structure annealed in 57 s, f = 10.7078. Structure annealed in 58 s, f = 14.1828. Structure annealed in 60 s, f = 12.7850. Structure annealed in 70 s, f = 18.0436. Structure annealed in 77 s, f = 134.324. Structure annealed in 62 s, f = 230.430. Structure annealed in 58 s, f = 66.0824. Structure annealed in 62 s, f = 299.032. Structure annealed in 60 s, f = 129.914. Structure annealed in 58 s, f = 45.4469. Structure annealed in 59 s, f = 34.2767. Structure annealed in 59 s, f = 36.3094. Structure annealed in 59 s, f = 18.6196. Structure annealed in 71 s, f = 40.7597. Structure annealed in 69 s, f = 24.0122. 100 structures finished in 654 s (6 s/structure). Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 10.71 10 0.0378 0.72 17 21.3 0.33 9 1.9255 8.27 2 12.03 15 0.0403 0.65 16 25.8 0.30 11 2.0596 8.88 3 12.79 15 0.0390 0.63 20 27.6 0.34 15 2.3008 9.66 4 12.87 15 0.0430 0.87 18 24.7 0.31 11 1.9997 10.71 5 13.04 14 0.0394 1.00 25 25.2 0.45 9 2.2837 13.29 6 13.28 14 0.0399 0.66 22 26.9 0.35 13 2.4977 12.62 7 13.48 13 0.0424 0.87 21 27.1 0.32 10 2.1705 10.87 8 14.04 16 0.0395 0.68 25 28.6 0.50 14 2.4295 13.48 9 14.13 25 0.0468 0.67 23 24.2 0.34 10 2.1430 12.28 10 14.18 18 0.0446 0.80 21 25.2 0.37 9 2.2736 10.54 11 14.58 16 0.0413 0.52 22 27.4 0.45 11 2.5621 20.59 12 15.00 14 0.0408 0.66 29 31.1 0.39 13 2.2624 10.27 13 15.29 21 0.0434 0.69 24 28.9 0.46 14 2.6094 15.81 14 15.62 16 0.0431 1.04 30 30.0 0.41 7 2.1099 9.17 15 16.37 17 0.0459 0.81 32 30.2 0.50 10 2.0179 10.10 16 16.38 22 0.0451 0.68 20 31.3 0.41 13 2.4735 13.29 17 16.48 23 0.0473 0.97 20 30.3 0.38 12 2.4581 11.23 18 16.76 24 0.0482 0.69 25 28.1 0.42 11 2.3466 9.53 19 16.91 19 0.0466 0.95 29 31.7 0.43 10 2.3216 11.68 20 17.11 19 0.0454 0.91 34 29.2 0.52 12 2.2766 9.30 Ave 14.55 17 0.0430 0.77 24 27.7 0.40 11 2.2761 11.58 +/- 1.76 4 0.0031 0.14 5 2.7 0.07 2 0.1891 2.77 Min 10.71 10 0.0378 0.52 16 21.3 0.30 7 1.9255 8.27 Max 17.11 25 0.0482 1.04 34 31.7 0.52 15 2.6094 20.59 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: 699 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, 1493 chemical shifts. *** WARNING: Assignment of peak 1188 not found in chemical shift list. *** WARNING: Assignment of peak 1328 not found in chemical shift list. Peak list "n15no.peaks" read, 1735 peaks, 1116 assignments. 1735 of 1735 peaks, 1735 of 1735 assignments selected. Volume of 1735 peaks set. Calibration constant for peak list 1: 6.12E+06 Upper limit set for 1735 peaks. Distance bounds: -2.99 A: 197 11.4% 3.00-3.99 A: 748 43.1% 4.00-4.99 A: 701 40.4% 5.00-5.99 A: 87 5.0% 6.00- A: 0 0.0% All: 1735 100.0% Chemical shift list "at5g39720.prot" read, 1493 chemical shifts. *** WARNING: Assignment of peak 910 not found in chemical shift list. *** WARNING: Assignment of peak 968 not found in chemical shift list. *** WARNING: Assignment of peak 1028 not found in chemical shift list. *** WARNING: Assignment of peak 1423 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. *** WARNING: Assignment of peak 2579 not found in chemical shift list. *** WARNING: Assignment of peak 2580 not found in chemical shift list. *** WARNING: Assignment of peak 2581 not found in chemical shift list. *** WARNING: Assignment of peak 2582 not found in chemical shift list. *** WARNING: Assignment of peak 2586 not found in chemical shift list. *** WARNING: Assignment of peak 2587 not found in chemical shift list. *** WARNING: Assignment of peak 2588 not found in chemical shift list. *** WARNING: Assignment of peak 2589 not found in chemical shift list. *** WARNING: Assignment of peak 2596 not found in chemical shift list. *** WARNING: Assignment of peak 2597 not found in chemical shift list. *** WARNING: Assignment of peak 2598 not found in chemical shift list. *** WARNING: Assignment of peak 2599 not found in chemical shift list. Peak list "c13no.peaks" read, 2218 peaks, 1176 assignments. 2218 of 3953 peaks, 2218 of 3953 assignments selected. Volume of 2218 peaks set. Calibration constant for peak list 2: 9.88E+06 Upper limit set for 2218 peaks. Distance bounds: -2.99 A: 353 15.9% 3.00-3.99 A: 891 40.2% 4.00-4.99 A: 824 37.2% 5.00-5.99 A: 148 6.7% 6.00- A: 0 0.0% All: 2218 100.0% Chemical shift list "at5g39720.prot" read, 1493 chemical shifts. *** WARNING: Assignment of peak 485 not found in chemical shift list. *** WARNING: Assignment of peak 487 not found in chemical shift list. *** WARNING: Assignment of peak 488 not found in chemical shift list. *** WARNING: Assignment of peak 642 not found in chemical shift list. *** WARNING: Assignment of peak 647 not found in chemical shift list. *** WARNING: Assignment of peak 648 not found in chemical shift list. *** WARNING: Assignment of peak 683 not found in chemical shift list. Peak list "c13ar.peaks" read, 568 peaks, 160 assignments. 568 of 4521 peaks, 568 of 4521 assignments selected. Volume of 568 peaks set. Calibration constant for peak list 3: 3.36E+06 Upper limit set for 568 peaks. Distance bounds: -2.99 A: 66 11.6% 3.00-3.99 A: 241 42.4% 4.00-4.99 A: 247 43.5% 5.00-5.99 A: 12 2.1% 6.00- A: 0 0.0% All: 568 100.0% 4521 of 4521 peaks, 4521 of 4521 assignments selected. 0 of 4521 peaks, 0 of 4521 assignments selected. Assignment of 4521 peaks deleted. 4521 of 4521 peaks, 4521 of 4521 assignments selected. Distance constraint file "cycle4.upl" read, 1473 upper limits, 1702 assignments. PDB coordinate file "cycle4.pdb" read, 20 conformers. Distance constraint file "cycle0.upl" read, 27660 upper limits, 27660 assignments. 2509 upper limits added, 5/101 at lower/upper bound, average 4.11 A. 526 duplicate distance constraints deleted. 549 distance constraints deleted. Distance constraint file "cycle5.upl" written, 1434 upper limits, 1604 assignments. Distance bounds: -2.99 A: 41 2.9% 3.00-3.99 A: 542 37.8% 4.00-4.99 A: 631 44.0% 5.00-5.99 A: 220 15.3% 6.00- A: 0 0.0% All: 1434 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, 1434 upper limits, 1604 assignments. Angle constraint file "at5g39720.aco" read, 189 constraints for 189 angles. 100 structures selected. 100 random structures created (seed 434726). Structure annealed in 55 s, f = 15.8853. Structure annealed in 57 s, f = 18.3528. Structure annealed in 57 s, f = 8.52744. Structure annealed in 55 s, f = 6.42700. Structure annealed in 53 s, f = 5.41154. Structure annealed in 60 s, f = 165.816. Structure annealed in 56 s, f = 6.51303. Structure annealed in 57 s, f = 14.5852. Structure annealed in 57 s, f = 34.7827. Structure annealed in 56 s, f = 12.6051. Structure annealed in 53 s, f = 18.3462. Structure annealed in 57 s, f = 14.0887. Structure annealed in 55 s, f = 23.2553. Structure annealed in 59 s, f = 113.579. Structure annealed in 58 s, f = 13.3946. Structure annealed in 55 s, f = 28.1031. Structure annealed in 55 s, f = 7.50755. Structure annealed in 59 s, f = 80.0490. Structure annealed in 55 s, f = 8.75985. Structure annealed in 57 s, f = 81.0151. Structure annealed in 59 s, f = 298.092. Structure annealed in 54 s, f = 8.80417. Structure annealed in 57 s, f = 12.2174. Structure annealed in 57 s, f = 15.7089. Structure annealed in 57 s, f = 42.4373. Structure annealed in 54 s, f = 5.29814. Structure annealed in 55 s, f = 16.5569. Structure annealed in 58 s, f = 22.4799. Structure annealed in 56 s, f = 3.33331. Structure annealed in 54 s, f = 6.04532. Structure annealed in 59 s, f = 39.4068. Structure annealed in 57 s, f = 15.2493. Structure annealed in 55 s, f = 6.94793. Structure annealed in 60 s, f = 269.406. Structure annealed in 54 s, f = 6.34494. Structure annealed in 57 s, f = 5.47163. Structure annealed in 56 s, f = 7.29108. Structure annealed in 58 s, f = 228.385. Structure annealed in 63 s, f = 312.543. Structure annealed in 55 s, f = 6.58036. Structure annealed in 67 s, f = 108.089. Structure annealed in 61 s, f = 242.581. Structure annealed in 57 s, f = 19.8687. Structure annealed in 58 s, f = 26.5159. Structure annealed in 61 s, f = 246.695. Structure annealed in 58 s, f = 7.35411. Structure annealed in 60 s, f = 189.802. Structure annealed in 56 s, f = 5.15245. Structure annealed in 58 s, f = 259.024. Structure annealed in 67 s, f = 212.107. Structure annealed in 60 s, f = 307.751. Structure annealed in 59 s, f = 20.7667. Structure annealed in 62 s, f = 368.941. Structure annealed in 56 s, f = 6.93856. Structure annealed in 60 s, f = 161.410. Structure annealed in 56 s, f = 20.9382. Structure annealed in 61 s, f = 225.133. Structure annealed in 66 s, f = 95.5467. Structure annealed in 56 s, f = 20.7909. Structure annealed in 70 s, f = 137.446. Structure annealed in 56 s, f = 53.6621. Structure annealed in 57 s, f = 8.78371. Structure annealed in 55 s, f = 7.78554. Structure annealed in 56 s, f = 21.4013. Structure annealed in 59 s, f = 64.6126. Structure annealed in 55 s, f = 6.05417. Structure annealed in 56 s, f = 5.40649. Structure annealed in 59 s, f = 90.9039. Structure annealed in 67 s, f = 24.1471. Structure annealed in 69 s, f = 24.7361. Structure annealed in 55 s, f = 7.45765. Structure annealed in 59 s, f = 206.864. Structure annealed in 56 s, f = 18.6655. Structure annealed in 57 s, f = 12.0995. Structure annealed in 57 s, f = 14.8165. Structure annealed in 56 s, f = 18.0484. Structure annealed in 61 s, f = 320.250. Structure annealed in 59 s, f = 109.386. Structure annealed in 69 s, f = 6.61205. Structure annealed in 70 s, f = 47.9158. Structure annealed in 57 s, f = 5.06872. Structure annealed in 55 s, f = 8.26997. Structure annealed in 61 s, f = 278.922. Structure annealed in 55 s, f = 5.21284. Structure annealed in 57 s, f = 18.9867. Structure annealed in 53 s, f = 5.82820. Structure annealed in 57 s, f = 41.1250. Structure annealed in 55 s, f = 5.74833. Structure annealed in 68 s, f = 8.05362. Structure annealed in 55 s, f = 8.79944. Structure annealed in 57 s, f = 9.20989. Structure annealed in 54 s, f = 5.52141. Structure annealed in 55 s, f = 14.3340. Structure annealed in 55 s, f = 5.93689. Structure annealed in 53 s, f = 6.05657. Structure annealed in 69 s, f = 5.69302. Structure annealed in 54 s, f = 6.41004. Structure annealed in 53 s, f = 4.17874. Structure annealed in 57 s, f = 15.6099. Structure annealed in 48 s, f = 28.2811. 100 structures finished in 625 s (6 s/structure). Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 3.33 23 0.0158 0.20 8 10.8 0.30 1 1.0310 8.53 2 4.18 22 0.0164 0.30 11 12.8 0.36 3 1.1048 5.77 3 5.07 31 0.0232 0.63 13 14.4 0.31 2 1.0809 7.32 4 5.15 38 0.0253 0.65 11 13.2 0.35 1 0.9047 5.71 5 5.21 24 0.0215 0.59 9 14.6 0.31 2 1.4369 8.95 6 5.30 35 0.0249 0.61 9 14.9 0.30 1 1.0981 8.05 7 5.41 32 0.0226 0.60 12 15.1 0.32 1 1.2063 8.68 8 5.41 32 0.0251 0.71 12 14.1 0.33 2 0.9429 6.37 9 5.47 41 0.0200 0.26 13 16.6 0.40 1 1.2316 7.39 10 5.52 29 0.0216 0.51 10 17.4 0.32 1 1.1729 8.24 11 5.69 33 0.0246 0.42 11 15.8 0.31 3 1.3111 7.38 12 5.75 43 0.0265 0.40 6 15.7 0.29 5 1.5411 8.17 13 5.83 43 0.0272 0.47 12 14.6 0.32 1 1.1888 6.43 14 5.94 35 0.0253 0.61 11 16.1 0.33 2 1.1571 7.44 15 6.05 37 0.0246 0.66 13 15.4 0.39 3 1.3878 7.91 16 6.05 38 0.0248 0.62 14 16.1 0.32 1 1.0080 6.06 17 6.06 35 0.0228 0.62 15 15.3 0.50 1 1.1441 7.29 18 6.34 32 0.0243 0.62 14 18.1 0.32 2 0.9614 6.23 19 6.41 45 0.0316 0.75 6 14.1 0.29 3 1.4392 7.50 20 6.43 39 0.0280 0.62 12 16.7 0.32 1 1.2073 5.69 Ave 5.53 34 0.0238 0.54 11 15.1 0.33 2 1.1778 7.25 +/- 0.73 6 0.0036 0.15 2 1.6 0.05 1 0.1708 1.01 Min 3.33 22 0.0158 0.20 6 10.8 0.29 1 0.9047 5.69 Max 6.43 45 0.0316 0.75 15 18.1 0.50 5 1.5411 8.95 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: 670 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, 1493 chemical shifts. *** WARNING: Assignment of peak 1188 not found in chemical shift list. *** WARNING: Assignment of peak 1328 not found in chemical shift list. Peak list "n15no.peaks" read, 1735 peaks, 1116 assignments. 1735 of 1735 peaks, 1735 of 1735 assignments selected. Volume of 1735 peaks set. Calibration constant for peak list 1: 6.12E+06 Upper limit set for 1735 peaks. Distance bounds: -2.99 A: 197 11.4% 3.00-3.99 A: 748 43.1% 4.00-4.99 A: 701 40.4% 5.00-5.99 A: 87 5.0% 6.00- A: 0 0.0% All: 1735 100.0% Chemical shift list "at5g39720.prot" read, 1493 chemical shifts. *** WARNING: Assignment of peak 910 not found in chemical shift list. *** WARNING: Assignment of peak 968 not found in chemical shift list. *** WARNING: Assignment of peak 1028 not found in chemical shift list. *** WARNING: Assignment of peak 1423 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. *** WARNING: Assignment of peak 2579 not found in chemical shift list. *** WARNING: Assignment of peak 2580 not found in chemical shift list. *** WARNING: Assignment of peak 2581 not found in chemical shift list. *** WARNING: Assignment of peak 2582 not found in chemical shift list. *** WARNING: Assignment of peak 2586 not found in chemical shift list. *** WARNING: Assignment of peak 2587 not found in chemical shift list. *** WARNING: Assignment of peak 2588 not found in chemical shift list. *** WARNING: Assignment of peak 2589 not found in chemical shift list. *** WARNING: Assignment of peak 2596 not found in chemical shift list. *** WARNING: Assignment of peak 2597 not found in chemical shift list. *** WARNING: Assignment of peak 2598 not found in chemical shift list. *** WARNING: Assignment of peak 2599 not found in chemical shift list. Peak list "c13no.peaks" read, 2218 peaks, 1176 assignments. 2218 of 3953 peaks, 2218 of 3953 assignments selected. Volume of 2218 peaks set. Calibration constant for peak list 2: 9.88E+06 Upper limit set for 2218 peaks. Distance bounds: -2.99 A: 353 15.9% 3.00-3.99 A: 891 40.2% 4.00-4.99 A: 824 37.2% 5.00-5.99 A: 148 6.7% 6.00- A: 0 0.0% All: 2218 100.0% Chemical shift list "at5g39720.prot" read, 1493 chemical shifts. *** WARNING: Assignment of peak 485 not found in chemical shift list. *** WARNING: Assignment of peak 487 not found in chemical shift list. *** WARNING: Assignment of peak 488 not found in chemical shift list. *** WARNING: Assignment of peak 642 not found in chemical shift list. *** WARNING: Assignment of peak 647 not found in chemical shift list. *** WARNING: Assignment of peak 648 not found in chemical shift list. *** WARNING: Assignment of peak 683 not found in chemical shift list. Peak list "c13ar.peaks" read, 568 peaks, 160 assignments. 568 of 4521 peaks, 568 of 4521 assignments selected. Volume of 568 peaks set. Calibration constant for peak list 3: 3.36E+06 Upper limit set for 568 peaks. Distance bounds: -2.99 A: 66 11.6% 3.00-3.99 A: 241 42.4% 4.00-4.99 A: 247 43.5% 5.00-5.99 A: 12 2.1% 6.00- A: 0 0.0% All: 568 100.0% 4521 of 4521 peaks, 4521 of 4521 assignments selected. 0 of 4521 peaks, 0 of 4521 assignments selected. Assignment of 4521 peaks deleted. 4521 of 4521 peaks, 4521 of 4521 assignments selected. Distance constraint file "cycle5.upl" read, 1434 upper limits, 1604 assignments. PDB coordinate file "cycle5.pdb" read, 20 conformers. Distance constraint file "cycle0.upl" read, 27660 upper limits, 27660 assignments. 2491 upper limits added, 5/108 at lower/upper bound, average 4.12 A. 541 duplicate distance constraints deleted. 547 distance constraints deleted. Distance constraint file "cycle6.upl" written, 1403 upper limits, 1521 assignments. Distance bounds: -2.99 A: 44 3.1% 3.00-3.99 A: 529 37.7% 4.00-4.99 A: 592 42.2% 5.00-5.99 A: 238 17.0% 6.00- A: 0 0.0% All: 1403 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, 1403 upper limits, 1521 assignments. Angle constraint file "at5g39720.aco" read, 189 constraints for 189 angles. 100 structures selected. 100 random structures created (seed 434726). Structure annealed in 61 s, f = 313.263. Structure annealed in 55 s, f = 27.2128. Structure annealed in 59 s, f = 50.4420. Structure annealed in 59 s, f = 68.3409. Structure annealed in 53 s, f = 4.73730. Structure annealed in 54 s, f = 8.87903. Structure annealed in 56 s, f = 4.28787. Structure annealed in 55 s, f = 8.28074. Structure annealed in 55 s, f = 3.35008. Structure annealed in 55 s, f = 24.9994. Structure annealed in 54 s, f = 2.74429. Structure annealed in 55 s, f = 8.70963. Structure annealed in 54 s, f = 7.30134. Structure annealed in 59 s, f = 88.4429. Structure annealed in 55 s, f = 6.05212. Structure annealed in 54 s, f = 31.3732. Structure annealed in 56 s, f = 11.0535. Structure annealed in 55 s, f = 16.3674. Structure annealed in 60 s, f = 189.305. Structure annealed in 56 s, f = 60.0342. Structure annealed in 54 s, f = 2.93355. Structure annealed in 54 s, f = 16.0686. Structure annealed in 55 s, f = 5.80957. Structure annealed in 54 s, f = 4.19743. Structure annealed in 54 s, f = 25.5045. Structure annealed in 60 s, f = 306.199. Structure annealed in 56 s, f = 20.4207. Structure annealed in 59 s, f = 162.120. Structure annealed in 58 s, f = 243.720. Structure annealed in 57 s, f = 26.9599. Structure annealed in 56 s, f = 11.0744. Structure annealed in 57 s, f = 136.818. Structure annealed in 55 s, f = 3.11734. Structure annealed in 54 s, f = 3.58358. Structure annealed in 58 s, f = 93.8610. Structure annealed in 60 s, f = 217.248. Structure annealed in 55 s, f = 27.8990. Structure annealed in 55 s, f = 16.4974. Structure annealed in 55 s, f = 41.5890. Structure annealed in 54 s, f = 21.1644. Structure annealed in 61 s, f = 86.7429. Structure annealed in 55 s, f = 4.77740. Structure annealed in 61 s, f = 287.683. Structure annealed in 54 s, f = 7.90979. Structure annealed in 57 s, f = 4.13679. Structure annealed in 60 s, f = 276.273. Structure annealed in 56 s, f = 13.5146. Structure annealed in 54 s, f = 3.64960. Structure annealed in 56 s, f = 38.1456. Structure annealed in 62 s, f = 286.029. Structure annealed in 54 s, f = 9.19823. Structure annealed in 54 s, f = 25.9286. Structure annealed in 62 s, f = 6.12207. Structure annealed in 55 s, f = 3.83615. Structure annealed in 63 s, f = 10.2280. Structure annealed in 59 s, f = 234.521. Structure annealed in 57 s, f = 26.3978. Structure annealed in 53 s, f = 3.50291. Structure annealed in 55 s, f = 3.55781. Structure annealed in 53 s, f = 5.96773. Structure annealed in 54 s, f = 3.97148. Structure annealed in 55 s, f = 3.84241. Structure annealed in 54 s, f = 15.1979. Structure annealed in 58 s, f = 60.4612. Structure annealed in 71 s, f = 255.131. Structure annealed in 55 s, f = 42.4171. Structure annealed in 56 s, f = 9.89703. Structure annealed in 56 s, f = 4.03968. Structure annealed in 61 s, f = 298.285. Structure annealed in 67 s, f = 12.5074. Structure annealed in 56 s, f = 4.33656. Structure annealed in 53 s, f = 2.45623. Structure annealed in 55 s, f = 17.6511. Structure annealed in 56 s, f = 11.2484. Structure annealed in 54 s, f = 35.4330. Structure annealed in 55 s, f = 8.68358. Structure annealed in 56 s, f = 15.1033. Structure annealed in 54 s, f = 15.1175. Structure annealed in 75 s, f = 85.8866. Structure annealed in 67 s, f = 21.0583. Structure annealed in 55 s, f = 3.44038. Structure annealed in 53 s, f = 4.05486. Structure annealed in 55 s, f = 15.5994. Structure annealed in 56 s, f = 11.7485. Structure annealed in 55 s, f = 3.00019. Structure annealed in 57 s, f = 17.2675. Structure annealed in 56 s, f = 17.0241. Structure annealed in 55 s, f = 8.16914. Structure annealed in 67 s, f = 6.49548. Structure annealed in 67 s, f = 18.3760. Structure annealed in 54 s, f = 26.7851. Structure annealed in 54 s, f = 17.0489. Structure annealed in 53 s, f = 2.14923. Structure annealed in 56 s, f = 7.23481. Structure annealed in 55 s, f = 2.79720. Structure annealed in 54 s, f = 11.2900. Structure annealed in 58 s, f = 64.7404. Structure annealed in 56 s, f = 51.6518. Structure annealed in 51 s, f = 236.662. Structure annealed in 49 s, f = 28.7812. 100 structures finished in 604 s (6 s/structure). Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 2.15 9 0.0118 0.34 3 7.9 0.33 3 0.8941 6.06 2 2.46 7 0.0148 0.52 6 9.0 0.30 0 0.7050 3.15 3 2.74 9 0.0116 0.20 8 10.8 0.29 1 0.8869 5.08 4 2.80 13 0.0145 0.50 8 9.2 0.34 1 0.6526 5.19 5 2.93 16 0.0182 0.52 6 9.4 0.30 2 0.9210 5.74 6 3.00 18 0.0162 0.27 3 11.2 0.29 1 0.8895 5.93 7 3.12 8 0.0131 0.51 12 9.7 0.32 0 0.7622 4.97 8 3.35 25 0.0175 0.45 7 10.3 0.30 1 0.9065 6.12 9 3.44 26 0.0156 0.22 7 11.5 0.30 0 1.0772 4.78 10 3.50 18 0.0186 0.50 9 11.1 0.30 0 0.5915 2.74 11 3.56 16 0.0182 0.52 8 11.2 0.32 0 0.9018 4.65 12 3.58 17 0.0178 0.50 9 10.9 0.33 0 0.9130 4.65 13 3.65 11 0.0166 0.52 12 10.9 0.32 0 0.8012 4.25 14 3.84 17 0.0207 0.51 9 10.6 0.32 1 0.7480 5.58 15 3.84 19 0.0180 0.52 10 11.3 0.30 1 0.8844 6.36 16 3.97 17 0.0177 0.37 8 12.6 0.37 0 0.7588 4.26 17 4.04 18 0.0186 0.51 11 12.3 0.30 2 1.0090 6.16 18 4.05 19 0.0204 0.59 10 11.4 0.30 2 1.0915 5.16 19 4.14 19 0.0195 0.54 9 12.1 0.33 1 1.0704 6.91 20 4.20 18 0.0251 0.67 5 11.7 0.30 0 0.8883 4.86 Ave 3.42 16 0.0172 0.46 8 10.8 0.31 1 0.8676 5.13 +/- 0.57 5 0.0031 0.12 2 1.2 0.02 1 0.1333 1.02 Min 2.15 7 0.0116 0.20 3 7.9 0.29 0 0.5915 2.74 Max 4.20 26 0.0251 0.67 12 12.6 0.37 3 1.0915 6.91 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: 649 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, 1493 chemical shifts. *** WARNING: Assignment of peak 1188 not found in chemical shift list. *** WARNING: Assignment of peak 1328 not found in chemical shift list. Peak list "n15no.peaks" read, 1735 peaks, 1116 assignments. 1735 of 1735 peaks, 1735 of 1735 assignments selected. Volume of 1735 peaks set. Calibration constant for peak list 1: 6.12E+06 Upper limit set for 1735 peaks. Distance bounds: -2.99 A: 197 11.4% 3.00-3.99 A: 748 43.1% 4.00-4.99 A: 701 40.4% 5.00-5.99 A: 87 5.0% 6.00- A: 0 0.0% All: 1735 100.0% Chemical shift list "at5g39720.prot" read, 1493 chemical shifts. *** WARNING: Assignment of peak 910 not found in chemical shift list. *** WARNING: Assignment of peak 968 not found in chemical shift list. *** WARNING: Assignment of peak 1028 not found in chemical shift list. *** WARNING: Assignment of peak 1423 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. *** WARNING: Assignment of peak 2579 not found in chemical shift list. *** WARNING: Assignment of peak 2580 not found in chemical shift list. *** WARNING: Assignment of peak 2581 not found in chemical shift list. *** WARNING: Assignment of peak 2582 not found in chemical shift list. *** WARNING: Assignment of peak 2586 not found in chemical shift list. *** WARNING: Assignment of peak 2587 not found in chemical shift list. *** WARNING: Assignment of peak 2588 not found in chemical shift list. *** WARNING: Assignment of peak 2589 not found in chemical shift list. *** WARNING: Assignment of peak 2596 not found in chemical shift list. *** WARNING: Assignment of peak 2597 not found in chemical shift list. *** WARNING: Assignment of peak 2598 not found in chemical shift list. *** WARNING: Assignment of peak 2599 not found in chemical shift list. Peak list "c13no.peaks" read, 2218 peaks, 1176 assignments. 2218 of 3953 peaks, 2218 of 3953 assignments selected. Volume of 2218 peaks set. Calibration constant for peak list 2: 9.88E+06 Upper limit set for 2218 peaks. Distance bounds: -2.99 A: 353 15.9% 3.00-3.99 A: 891 40.2% 4.00-4.99 A: 824 37.2% 5.00-5.99 A: 148 6.7% 6.00- A: 0 0.0% All: 2218 100.0% Chemical shift list "at5g39720.prot" read, 1493 chemical shifts. *** WARNING: Assignment of peak 485 not found in chemical shift list. *** WARNING: Assignment of peak 487 not found in chemical shift list. *** WARNING: Assignment of peak 488 not found in chemical shift list. *** WARNING: Assignment of peak 642 not found in chemical shift list. *** WARNING: Assignment of peak 647 not found in chemical shift list. *** WARNING: Assignment of peak 648 not found in chemical shift list. *** WARNING: Assignment of peak 683 not found in chemical shift list. Peak list "c13ar.peaks" read, 568 peaks, 160 assignments. 568 of 4521 peaks, 568 of 4521 assignments selected. Volume of 568 peaks set. Calibration constant for peak list 3: 3.36E+06 Upper limit set for 568 peaks. Distance bounds: -2.99 A: 66 11.6% 3.00-3.99 A: 241 42.4% 4.00-4.99 A: 247 43.5% 5.00-5.99 A: 12 2.1% 6.00- A: 0 0.0% All: 568 100.0% 4521 of 4521 peaks, 4521 of 4521 assignments selected. 0 of 4521 peaks, 0 of 4521 assignments selected. Assignment of 4521 peaks deleted. 4521 of 4521 peaks, 4521 of 4521 assignments selected. Distance constraint file "cycle6.upl" read, 1403 upper limits, 1521 assignments. PDB coordinate file "cycle6.pdb" read, 20 conformers. Distance constraint file "cycle0.upl" read, 27660 upper limits, 27660 assignments. 1735 of 4521 peaks, 2027 of 5666 assignments selected. Peak list "n15no-cycle7.peaks" written, 1735 peaks, 1472 assignments. Peak list "n15no-cycle7-ref.peaks" written, 1735 peaks, 1116 assignments. 2218 of 4521 peaks, 2932 of 5666 assignments selected. Peak list "c13no-cycle7.peaks" written, 2218 peaks, 2279 assignments. Peak list "c13no-cycle7-ref.peaks" written, 2218 peaks, 1176 assignments. 568 of 4521 peaks, 707 of 5666 assignments selected. Peak list "c13ar-cycle7.peaks" written, 568 peaks, 312 assignments. Peak list "c13ar-cycle7-ref.peaks" written, 568 peaks, 160 assignments. 2477 upper limits added, 5/111 at lower/upper bound, average 4.12 A. 544 duplicate distance constraints deleted. 179 ambiguous distance constraints replaced by 306 unambiguous ones. 627 distance constraints deleted. Distance constraint file "cycle7.upl" written, 1433 upper limits, 1433 assignments. Distance bounds: -2.99 A: 39 2.7% 3.00-3.99 A: 521 36.4% 4.00-4.99 A: 577 40.3% 5.00-5.99 A: 296 20.7% 6.00- A: 0 0.0% All: 1433 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, 1433 upper limits, 1433 assignments. Angle constraint file "at5g39720.aco" read, 189 constraints for 189 angles. 100 structures selected. 100 random structures created (seed 434726). Structure annealed in 55 s, f = 21.8212. Structure annealed in 58 s, f = 43.0732. Structure annealed in 58 s, f = 314.338. Structure annealed in 56 s, f = 15.2461. Structure annealed in 53 s, f = 4.90407. Structure annealed in 54 s, f = 24.8184. Structure annealed in 61 s, f = 350.895. Structure annealed in 55 s, f = 15.9045. Structure annealed in 56 s, f = 29.4508. Structure annealed in 53 s, f = 13.0102. Structure annealed in 52 s, f = 16.6402. Structure annealed in 59 s, f = 59.3181. Structure annealed in 53 s, f = 14.0864. Structure annealed in 54 s, f = 28.9620. Structure annealed in 55 s, f = 10.0109. Structure annealed in 53 s, f = 8.52932. Structure annealed in 55 s, f = 31.6859. Structure annealed in 59 s, f = 87.7957. Structure annealed in 56 s, f = 8.61358. Structure annealed in 54 s, f = 2.01915. Structure annealed in 54 s, f = 65.5447. Structure annealed in 54 s, f = 24.0694. Structure annealed in 54 s, f = 6.91648. Structure annealed in 52 s, f = 10.5419. Structure annealed in 54 s, f = 14.2120. Structure annealed in 57 s, f = 61.6137. Structure annealed in 55 s, f = 7.25468. Structure annealed in 54 s, f = 19.5295. Structure annealed in 60 s, f = 302.626. Structure annealed in 58 s, f = 84.0773. Structure annealed in 59 s, f = 289.232. Structure annealed in 55 s, f = 3.00562. Structure annealed in 54 s, f = 35.5644. Structure annealed in 55 s, f = 27.9482. Structure annealed in 54 s, f = 2.36471. Structure annealed in 60 s, f = 299.910. Structure annealed in 56 s, f = 21.4555. Structure annealed in 52 s, f = 4.07770. Structure annealed in 54 s, f = 23.0515. Structure annealed in 55 s, f = 15.6642. Structure annealed in 55 s, f = 8.93211. Structure annealed in 59 s, f = 277.356. Structure annealed in 55 s, f = 13.6443. Structure annealed in 53 s, f = 7.60903. Structure annealed in 56 s, f = 26.8187. Structure annealed in 57 s, f = 53.3594. Structure annealed in 60 s, f = 234.198. Structure annealed in 56 s, f = 96.4066. Structure annealed in 54 s, f = 15.8464. Structure annealed in 54 s, f = 8.59766. Structure annealed in 55 s, f = 12.6705. Structure annealed in 54 s, f = 4.48413. Structure annealed in 55 s, f = 3.42226. Structure annealed in 61 s, f = 102.315. Structure annealed in 58 s, f = 5.43970. Structure annealed in 58 s, f = 85.9504. Structure annealed in 53 s, f = 20.4496. Structure annealed in 60 s, f = 274.879. Structure annealed in 59 s, f = 49.9131. Structure annealed in 58 s, f = 268.453. Structure annealed in 56 s, f = 126.166. Structure annealed in 54 s, f = 6.71653. Structure annealed in 54 s, f = 13.9141. Structure annealed in 55 s, f = 8.05422. Structure annealed in 55 s, f = 15.2067. Structure annealed in 63 s, f = 29.5454. Structure annealed in 65 s, f = 18.1174. Structure annealed in 54 s, f = 4.45068. Structure annealed in 59 s, f = 266.201. Structure annealed in 54 s, f = 9.69910. Structure annealed in 59 s, f = 304.052. Structure annealed in 55 s, f = 74.5691. Structure annealed in 54 s, f = 3.22997. Structure annealed in 55 s, f = 5.71734. Structure annealed in 58 s, f = 98.6765. Structure annealed in 55 s, f = 74.3525. Structure annealed in 58 s, f = 320.497. Structure annealed in 66 s, f = 13.7917. Structure annealed in 64 s, f = 6.78353. Structure annealed in 56 s, f = 18.9366. Structure annealed in 55 s, f = 3.16391. Structure annealed in 54 s, f = 19.3567. Structure annealed in 54 s, f = 21.3863. Structure annealed in 60 s, f = 184.082. Structure annealed in 53 s, f = 14.7212. Structure annealed in 59 s, f = 176.623. Structure annealed in 54 s, f = 19.8286. Structure annealed in 55 s, f = 5.84473. Structure annealed in 70 s, f = 18.6336. Structure annealed in 67 s, f = 5.75449. Structure annealed in 57 s, f = 86.2689. Structure annealed in 55 s, f = 17.8120. Structure annealed in 55 s, f = 17.7738. Structure annealed in 51 s, f = 2.52023. Structure annealed in 56 s, f = 317.223. Structure annealed in 51 s, f = 4.02795. Structure annealed in 58 s, f = 30.5567. Structure annealed in 60 s, f = 294.979. Structure annealed in 65 s, f = 13.7281. Structure annealed in 66 s, f = 4.86396. 100 structures finished in 614 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 13 0.0130 0.31 3 8.2 0.30 0 0.7022 4.47 2 2.36 10 0.0126 0.24 5 8.0 0.31 3 0.9749 5.71 3 2.52 11 0.0183 0.53 4 7.7 0.28 1 0.7657 5.04 4 3.01 11 0.0126 0.38 8 10.5 0.34 0 0.6169 3.17 5 3.16 20 0.0204 0.52 4 10.9 0.25 1 0.9616 5.13 6 3.23 19 0.0181 0.41 6 9.2 0.36 1 0.9186 5.38 7 3.42 16 0.0211 0.77 5 9.0 0.30 2 1.0892 6.15 8 4.03 19 0.0221 0.44 8 10.9 0.31 1 1.0660 10.29 9 4.08 15 0.0226 0.48 9 11.5 0.30 1 0.9203 6.36 10 4.45 23 0.0235 0.75 8 12.3 0.32 0 0.7870 4.39 11 4.48 24 0.0279 0.82 6 10.5 0.28 1 0.9449 6.40 12 4.86 24 0.0261 0.77 7 12.2 0.30 5 1.3009 5.92 13 4.90 17 0.0249 0.70 9 11.6 0.50 1 1.0062 7.31 14 5.44 27 0.0296 0.82 6 13.3 0.29 1 1.1078 7.85 15 5.72 29 0.0264 0.49 10 13.9 0.33 2 1.4556 10.28 16 5.75 24 0.0291 0.80 9 14.0 0.31 3 1.2900 9.67 17 5.84 26 0.0297 0.57 11 13.3 0.33 2 1.0377 5.90 18 6.72 28 0.0297 0.52 11 14.7 0.35 2 1.4902 15.87 19 6.78 22 0.0318 0.80 14 13.1 0.46 3 1.2709 11.41 20 6.92 27 0.0322 0.87 12 15.0 0.38 4 1.3511 7.81 Ave 4.49 20 0.0236 0.60 8 11.5 0.33 2 1.0529 7.23 +/- 1.48 6 0.0061 0.19 3 2.2 0.06 1 0.2390 2.92 Min 2.02 10 0.0126 0.24 3 7.7 0.25 0 0.6169 3.17 Max 6.92 29 0.0322 0.87 14 15.0 0.50 5 1.4902 15.87 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: 659 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, 1433 upper limits, 1433 assignments. Chemical shift list "at5g39720.prot" read, 1493 chemical shifts. *** WARNING: Assignment of peak 1188 not found in chemical shift list. *** WARNING: Assignment of peak 1328 not found in chemical shift list. Peak list "n15no.peaks" read, 1735 peaks, 1116 assignments. Atoms with consistent swapping in 20 or more structures: TF gap # 1 5 10 15 20 21 PHE HB2 HB3 2.2779 20 ******************** swapped 32 ILE HG12 HG13 0.6763 20 -------------------- as input 40 PRO HB2 HB3 0.8073 20 ******************** swapped 40 PRO HG2 HG3 0.4087 20 ******************** swapped 42 ILE HG12 HG13 1.4996 20 -------------------- as input 48 PRO HG2 HG3 3.6840 20 -------------------- as input 48 PRO HD2 HD3 0.7276 20 -------------------- as input 84 LEU HB2 HB3 0.9015 20 ******************** swapped 95 TYR HB2 HB3 0.2744 20 -------------------- as input 97 ARG HB2 HB3 0.6655 20 -------------------- as input 98 VAL QG1 QG2 5.6284 20 -------------------- as input 102 ILE HG12 HG13 1.0038 20 ******************** swapped 105 GLU HB2 HB3 0.2287 20 ******************** swapped 111 MET HB2 HB3 2.2151 20 -------------------- as input 14 stereo pairs assigned. Chemical shift list "at5g39720-final.prot" written, 1493 chemical shifts. Macro file "finalstereo.cya" written, 14 stereospecific assignments. Number of modified constraints: 1443 Distance constraint file "final.upl" written, 1443 upper limits, 1443 assignments. Distance bounds: -2.99 A: 49 3.4% 3.00-3.99 A: 542 37.6% 4.00-4.99 A: 596 41.3% 5.00-5.99 A: 256 17.7% 6.00- A: 0 0.0% All: 1443 100.0% Library file "/s/src/cyana-2.0/lib/cyana.lib" read, 37 residue types. Sequence file "at5g39720.seq" read, 173 residues. 14 stereospecific assignments defined. Distance constraint file "final.upl" read, 1443 upper limits, 1443 assignments. Angle constraint file "at5g39720.aco" read, 189 constraints for 189 angles. 100 structures selected. 100 random structures created (seed 434726). Structure annealed in 60 s, f = 290.964. Structure annealed in 57 s, f = 16.1248. Structure annealed in 55 s, f = 5.67007. Structure annealed in 56 s, f = 1.45434. Structure annealed in 55 s, f = 64.4675. Structure annealed in 56 s, f = 11.2476. Structure annealed in 55 s, f = 12.3338. Structure annealed in 58 s, f = 101.758. Structure annealed in 57 s, f = 0.843618. Structure annealed in 55 s, f = 3.72398. Structure annealed in 58 s, f = 47.9617. Structure annealed in 59 s, f = 11.0655. Structure annealed in 53 s, f = 1.73404. Structure annealed in 59 s, f = 10.6300. Structure annealed in 55 s, f = 4.87678. Structure annealed in 54 s, f = 6.02604. Structure annealed in 62 s, f = 232.970. Structure annealed in 55 s, f = 15.7920. Structure annealed in 56 s, f = 1.81904. Structure annealed in 60 s, f = 210.487. Structure annealed in 56 s, f = 3.28701. Structure annealed in 58 s, f = 34.3268. Structure annealed in 61 s, f = 67.1003. Structure annealed in 55 s, f = 1.67913. Structure annealed in 59 s, f = 256.416. Structure annealed in 63 s, f = 244.579. Structure annealed in 63 s, f = 75.5474. Structure annealed in 58 s, f = 3.98114. Structure annealed in 57 s, f = 16.3840. Structure annealed in 55 s, f = 8.47508. Structure annealed in 63 s, f = 4.79066. Structure annealed in 62 s, f = 198.668. Structure annealed in 62 s, f = 57.7981. Structure annealed in 55 s, f = 3.16640. Structure annealed in 57 s, f = 24.6653. Structure annealed in 64 s, f = 29.5694. Structure annealed in 55 s, f = 4.86927. Structure annealed in 55 s, f = 2.10183. Structure annealed in 59 s, f = 44.3530. Structure annealed in 60 s, f = 215.507. Structure annealed in 61 s, f = 153.633. Structure annealed in 74 s, f = 182.547. Structure annealed in 55 s, f = 1.38969. Structure annealed in 56 s, f = 2.69371. Structure annealed in 55 s, f = 1.20336. Structure annealed in 56 s, f = 6.74975. Structure annealed in 55 s, f = 1.36787. Structure annealed in 57 s, f = 2.02077. Structure annealed in 62 s, f = 246.831. Structure annealed in 67 s, f = 8.18933. Structure annealed in 58 s, f = 35.0877. Structure annealed in 58 s, f = 135.546. Structure annealed in 57 s, f = 21.0071. Structure annealed in 55 s, f = 4.20361. Structure annealed in 60 s, f = 261.892. Structure annealed in 55 s, f = 2.27692. Structure annealed in 57 s, f = 19.2252. Structure annealed in 55 s, f = 5.32468. Structure annealed in 70 s, f = 1.09275. Structure annealed in 67 s, f = 0.858783. Structure annealed in 54 s, f = 5.10666. Structure annealed in 59 s, f = 188.174. Structure annealed in 58 s, f = 14.9634. Structure annealed in 58 s, f = 15.1103. Structure annealed in 57 s, f = 11.0421. Structure annealed in 58 s, f = 5.21943. Structure annealed in 58 s, f = 31.4193. Structure annealed in 62 s, f = 258.533. Structure annealed in 66 s, f = 0.979840. Structure annealed in 68 s, f = 1.17643. Structure annealed in 57 s, f = 1.21406. Structure annealed in 59 s, f = 265.995. Structure annealed in 55 s, f = 1.87212. Structure annealed in 58 s, f = 10.5379. Structure annealed in 56 s, f = 0.914622. Structure annealed in 57 s, f = 1.14332. Structure annealed in 55 s, f = 5.33632. Structure annealed in 56 s, f = 0.917470. Structure annealed in 70 s, f = 12.5347. Structure annealed in 74 s, f = 207.858. Structure annealed in 57 s, f = 6.92114. Structure annealed in 56 s, f = 2.04820. Structure annealed in 62 s, f = 241.306. Structure annealed in 57 s, f = 13.3366. Structure annealed in 55 s, f = 2.64453. Structure annealed in 54 s, f = 1.87899. Structure annealed in 55 s, f = 1.88297. Structure annealed in 55 s, f = 37.2024. Structure annealed in 68 s, f = 0.980007. Structure annealed in 54 s, f = 1.48659. Structure annealed in 59 s, f = 102.386. Structure annealed in 58 s, f = 20.1223. Structure annealed in 59 s, f = 24.9953. Structure annealed in 60 s, f = 76.3826. Structure annealed in 55 s, f = 17.7981. Structure annealed in 62 s, f = 241.311. Structure annealed in 67 s, f = 75.2880. Structure annealed in 55 s, f = 3.78691. Structure annealed in 51 s, f = 64.9282. Structure annealed in 52 s, f = 272.987. 100 structures finished in 632 s (6 s/structure). Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 0.84 0 0.0024 0.09 2 4.1 0.24 0 0.4325 2.91 2 0.86 1 0.0031 0.11 2 4.0 0.25 0 0.3990 2.76 3 0.91 1 0.0034 0.15 1 4.3 0.25 0 0.4407 2.93 4 0.92 0 0.0023 0.09 1 4.0 0.25 0 0.3515 3.32 5 0.98 3 0.0055 0.23 2 3.9 0.30 0 0.4745 3.22 6 0.98 1 0.0038 0.23 3 4.0 0.25 0 0.3022 3.13 7 1.09 6 0.0066 0.23 2 4.5 0.24 0 0.4307 3.07 8 1.14 1 0.0048 0.23 2 5.3 0.25 0 0.5399 2.90 9 1.18 1 0.0048 0.23 3 5.1 0.25 0 0.4476 2.98 10 1.20 4 0.0061 0.23 3 5.0 0.25 0 0.6470 4.69 11 1.21 4 0.0070 0.23 2 4.9 0.30 0 0.4422 3.07 12 1.37 2 0.0069 0.30 3 6.1 0.30 0 0.5818 3.88 13 1.39 2 0.0048 0.23 3 6.0 0.31 0 0.4279 3.04 14 1.45 0 0.0047 0.09 5 6.1 0.29 0 0.6271 3.24 15 1.49 1 0.0028 0.10 6 5.8 0.27 0 0.2891 2.30 16 1.68 0 0.0034 0.10 5 6.6 0.31 0 0.3872 3.33 17 1.73 4 0.0050 0.19 4 6.3 0.25 0 0.3784 2.74 18 1.82 6 0.0079 0.34 4 7.1 0.27 0 0.6191 4.35 19 1.87 4 0.0073 0.29 6 6.3 0.27 0 0.4437 3.49 20 1.88 7 0.0068 0.18 4 7.6 0.34 0 0.5477 3.88 Ave 1.30 2 0.0050 0.19 3 5.4 0.27 0 0.4605 3.26 +/- 0.34 2 0.0017 0.08 1 1.1 0.03 0 0.1006 0.55 Min 0.84 0 0.0023 0.09 1 3.9 0.24 0 0.2891 2.30 Max 1.88 7 0.0079 0.34 6 7.6 0.34 0 0.6470 4.69 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 ------ --- --- --- --- 1 114 31 5 3 (GLN 16, LEU 55, TYR 60) 2 117 33 2 1 (GLN 16) 3 114 37 1 1 (ARG 58) 4 120 30 2 1 (SER 25) 5 108 42 3 0 6 122 26 3 2 (ASP 13, ASP 123) 7 114 28 10 1 (LYS 156) 8 109 39 2 3 (HIS 3, ASP 13, LYS 155) 9 118 27 5 3 (ASP 13, ASN 93, ASP 172) 10 113 34 5 1 (GLN 158) 11 114 33 4 2 (HIS 7, TYR 60) 12 120 24 9 0 13 107 35 10 1 (LYS 56) 14 114 34 4 1 (ASP 125) 15 117 32 3 1 (GLN 16) 16 114 36 1 2 (GLN 16, ASN 131) 17 110 40 2 1 (TYR 60) 18 112 35 6 0 19 118 31 4 0 20 109 35 6 3 (GLN 16, LYS 56, GLU 129) all 74.6% 21.6% 2.8% 0.9% Postscript file "rama.ps" written. Computation time for final structure calculation: 674 s Total computation time: 5998 s cyana> LAM 6.5.9/MPI 2 C++/ROMIO - Indiana University 04-Aug-2005 20:48:41