Warning: no access to tty (Bad file descriptor). Thus no job control in this shell. 05-Sep-2005 12:35:25 LAM 6.5.9/MPI 2 C++/ROMIO - Indiana University Executing hboot on n0 (cesg-node9.biochem.wisc.edu - 2 CPUs)... Executing hboot on n1 (cesg-node8.biochem.wisc.edu - 2 CPUs)... Executing hboot on n2 (cesg-node7.biochem.wisc.edu - 2 CPUs)... Executing hboot on n3 (cesg-node6.biochem.wisc.edu - 2 CPUs)... Executing hboot on n4 (cesg-node5.biochem.wisc.edu - 2 CPUs)... topology n0 (o)... n1... n2... n3... n4... done ___________________________________________________________________ CYANA 2.1 (intel-lam) Copyright (c) 2002-05 Peter Guntert. All rights reserved. ___________________________________________________________________ Library file "/s/src/cyana-2.1/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, 1531 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 GLY 24 H QA SER 25 H HA QB PHE 26 QE HZ PRO 29 QG MET 35 HB2 HG2 QE LEU 36 QD1 ARG 38 HD3 PRO 40 HB2 GLU 41 HB2 PHE 50 HZ ARG 52 HB2 QG QD PHE 53 HZ ARG 54 HA QB QG QD LEU 55 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 LEU 76 QD1 MET 77 QE SER 81 HB2 GLU 83 HB2 HG2 GLU 85 HB2 GLU 94 HB2 HG2 GLU 96 HG2 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 HG2 HD2 ASP 123 HB2 PRO 124 HG2 HD2 ASP 125 HB2 MET 126 HA QB QG QE PHE 127 HB2 QE HZ GLU 129 HB2 HG2 TRP 130 HA QB HE3 ASN 131 H HA QB PHE 132 HZ GLU 134 HB2 TRP 135 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 HG2 HE2 LYS 142 HB2 HG2 QD HE2 PHE 143 QE HZ GLU 145 HB2 LYS 148 HB2 HG2 HD2 HE2 LYS 149 HA QB QG QD QE MET 151 HB2 QE GLU 152 HB2 CYS 153 HB2 HG LYS 154 HB2 HG2 HD2 HE2 LYS 155 HG2 HD2 HE2 LYS 156 HA QB QG QD QE PRO 157 HG2 GLY 161 HA2 ASN 162 HB2 ASP 163 HB2 ASP 164 HA QB ILE 165 H HA HB QG2 QG1 QD1 SER 166 H HA QB HIS 167 H HA QB VAL 168 H HA HB QQG LEU 169 H HA QB HG QQD ARG 170 HA QB QG QD GLU 171 H HG2 ASP 172 HB2 GLN 173 HA QB QG 225 missing chemical shifts, completeness 76.6%. ------------------------------------------------------------ Peak list : n15no Proton list: at5g39720 - peakcheck: read prot at5g39720 unknown=skip Chemical shift list "at5g39720.prot" read, 1531 chemical shifts. - peakcheck: read peaks n15no format= *** WARNING: Assignment of peak 388 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 388. *** WARNING: Assignment of peak 389 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 389. *** WARNING: Inconsistent heavy atom assignment for peak 575. *** WARNING: Assignment of peak 1188 not found in chemical shift list. *** WARNING: Assignment of peak 1328 not found in chemical shift list. *** WARNING: Assignment of peak 1429 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 1429. *** WARNING: Assignment of peak 1430 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 1430. *** WARNING: Assignment of peak 1434 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 1476. *** WARNING: Inconsistent heavy atom assignment for peak 1856. Peak list "n15no.peaks" read, 1774 peaks, 1099 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 NE ARG 104 76.896 4.25 84.33 1.75 78.96 89.30 NH2 ARG 104 6.391 50.25 71.72 1.30 70.00 74.30 4 shifts outside expected range. - peakcheck: peaks fit Deviations from chemical shift list: Dim Peaks Median Average Maximum RMSD Number Tolerance 1 1099 0.006 0.003 1.279 0.056 10 0.030 2 1166 0.000 0.000 0.792 0.024 2 0.030 3 1166 0.007 -2.979 881.052 51.612 7 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 H THR 80 9.451 9.453 0.032 13 N GLY 92 93.314 134.724 41.410 1 N THR 99 118.766 118.766 10.020 5 HG13 ILE 102 1.473 0.194 1.279 2 HB3 ARG 104 2.130 2.144 0.044 4 HB2 GLU 105 1.745 1.763 0.037 3 N THR 115 114.911 114.911 6.659 11 H THR 115 9.021 9.020 0.792 15 HA THR 115 4.493 4.520 0.032 2 H CYS 153 7.888 7.887 0.040 10 13 shifts with spread larger than tolerance. - peakcheck: peak deviations Peak Dim Deviation Atom Residue 141 1 0.032 HA THR 115 141 2 -0.792 H THR 115 141 3 6.659 N THR 115 373 1 -0.040 H CYS 153 388 3 -881.052 N SER 12 389 3 -881.052 N SER 12 447 1 -0.044 HB3 ARG 104 492 1 -0.032 H THR 80 506 1 -0.037 HB2 GLU 105 509 1 -1.279 HG13 ILE 102 575 1 -1.279 HG13 ILE 102 737 1 -0.045 H GLY 49 910 1 0.030 QE PHE 53 1185 3 -10.020 N THR 99 1429 3 -880.796 N SER 12 1430 3 -880.796 N SER 12 1524 3 41.410 N GLY 92 1883 1 -0.038 H ARG 58 1883 2 -0.039 H ARG 58 19 deviations larger than tolerance. ------------------------------------------------------------ Peak list : c13no Proton list: at5g39720 - peakcheck: read prot at5g39720 unknown=skip Chemical shift list "at5g39720.prot" read, 1531 chemical shifts. - peakcheck: read peaks c13no format= *** WARNING: Assignment of peak 156 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 501. *** WARNING: Inconsistent heavy atom assignment for peak 639. *** WARNING: Assignment of peak 1028 not found in chemical shift list. *** WARNING: Assignment of peak 1047 not found in chemical shift list. *** WARNING: Assignment of peak 1217 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 1336. *** WARNING: Inconsistent heavy atom assignment for peak 1503. *** 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 2186. *** WARNING: Inconsistent heavy atom assignment for peak 2347. *** 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: Inconsistent heavy atom assignment for peak 2653. *** WARNING: Inconsistent heavy atom assignment for peak 2654. *** WARNING: Inconsistent heavy atom assignment for peak 2719. *** WARNING: Inconsistent heavy atom assignment for peak 2720. *** WARNING: Assignment of peak 2749 not found in chemical shift list. *** WARNING: Assignment of peak 2751 not found in chemical shift list. *** WARNING: Assignment of peak 2753 not found in chemical shift list. *** WARNING: Assignment of peak 2754 not found in chemical shift list. *** WARNING: Assignment of peak 2756 not found in chemical shift list. *** WARNING: Assignment of peak 2757 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 2759. *** WARNING: Inconsistent heavy atom assignment for peak 2760. *** WARNING: Inconsistent heavy atom assignment for peak 2761. *** WARNING: Inconsistent heavy atom assignment for peak 2762. *** WARNING: Inconsistent heavy atom assignment for peak 2763. *** WARNING: Inconsistent heavy atom assignment for peak 2764. *** WARNING: Inconsistent heavy atom assignment for peak 2765. *** WARNING: Inconsistent heavy atom assignment for peak 2784. *** WARNING: Inconsistent heavy atom assignment for peak 2785. *** WARNING: Inconsistent heavy atom assignment for peak 2786. *** WARNING: Inconsistent heavy atom assignment for peak 2792. *** WARNING: Inconsistent heavy atom assignment for peak 2793. *** WARNING: Inconsistent heavy atom assignment for peak 2794. *** WARNING: Inconsistent heavy atom assignment for peak 2795. *** WARNING: Inconsistent heavy atom assignment for peak 2930. *** WARNING: Inconsistent heavy atom assignment for peak 3065. *** WARNING: Inconsistent heavy atom assignment for peak 3066. *** WARNING: Inconsistent heavy atom assignment for peak 3067. *** WARNING: Inconsistent heavy atom assignment for peak 3068. *** WARNING: Inconsistent heavy atom assignment for peak 3069. *** WARNING: Inconsistent heavy atom assignment for peak 3070. *** WARNING: Inconsistent heavy atom assignment for peak 3074. *** WARNING: Inconsistent heavy atom assignment for peak 3075. *** WARNING: Inconsistent heavy atom assignment for peak 3166. *** WARNING: Inconsistent heavy atom assignment for peak 3168. *** WARNING: Inconsistent heavy atom assignment for peak 3173. *** WARNING: Inconsistent heavy atom assignment for peak 3176. *** WARNING: Inconsistent heavy atom assignment for peak 3177. *** WARNING: Inconsistent heavy atom assignment for peak 3178. *** WARNING: Inconsistent heavy atom assignment for peak 3179. *** WARNING: Inconsistent heavy atom assignment for peak 3181. *** WARNING: Inconsistent heavy atom assignment for peak 3182. *** WARNING: Inconsistent heavy atom assignment for peak 3183. *** WARNING: Inconsistent heavy atom assignment for peak 3184. *** WARNING: Assignment of peak 3211 not found in chemical shift list. *** WARNING: Assignment of peak 3215 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 3295. *** WARNING: Inconsistent heavy atom assignment for peak 3296. *** WARNING: Inconsistent heavy atom assignment for peak 3297. *** WARNING: Inconsistent heavy atom assignment for peak 3298. *** WARNING: Inconsistent heavy atom assignment for peak 3299. *** WARNING: Inconsistent heavy atom assignment for peak 3300. *** WARNING: Inconsistent heavy atom assignment for peak 3301. *** WARNING: Inconsistent heavy atom assignment for peak 3302. *** WARNING: Inconsistent heavy atom assignment for peak 3303. *** WARNING: Inconsistent heavy atom assignment for peak 3304. *** WARNING: Inconsistent heavy atom assignment for peak 3337. *** WARNING: Inconsistent heavy atom assignment for peak 3338. *** WARNING: Inconsistent heavy atom assignment for peak 3403. *** WARNING: Inconsistent heavy atom assignment for peak 3404. *** WARNING: Inconsistent heavy atom assignment for peak 3405. *** WARNING: Inconsistent heavy atom assignment for peak 3406. *** WARNING: Inconsistent heavy atom assignment for peak 3408. *** WARNING: Inconsistent heavy atom assignment for peak 3409. *** WARNING: Assignment of peak 3430 not found in chemical shift list. *** WARNING: Assignment of peak 3431 not found in chemical shift list. *** WARNING: Assignment of peak 3432 not found in chemical shift list. *** WARNING: Assignment of peak 3433 not found in chemical shift list. *** WARNING: Assignment of peak 3435 not found in chemical shift list. *** WARNING: Assignment of peak 3437 not found in chemical shift list. *** WARNING: Assignment of peak 3438 not found in chemical shift list. *** WARNING: Assignment of peak 3439 not found in chemical shift list. *** WARNING: Assignment of peak 3441 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 3470. *** WARNING: Inconsistent heavy atom assignment for peak 3481. *** WARNING: Assignment of peak 3482 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 3512. *** WARNING: Inconsistent heavy atom assignment for peak 3513. *** WARNING: Inconsistent heavy atom assignment for peak 3514. *** WARNING: Inconsistent heavy atom assignment for peak 3515. *** WARNING: Inconsistent heavy atom assignment for peak 3516. *** WARNING: Inconsistent heavy atom assignment for peak 3517. *** WARNING: Inconsistent heavy atom assignment for peak 3518. *** WARNING: Inconsistent heavy atom assignment for peak 3519. *** WARNING: Inconsistent heavy atom assignment for peak 3520. Peak list "c13no.peaks" read, 2844 peaks, 1202 assignments. - peakcheck: peaks fit Deviations from chemical shift list: Dim Peaks Median Average Maximum RMSD Number Tolerance 1 1216 0.002 0.003 0.670 0.024 24 0.030 2 1749 -0.004 -0.006 0.384 0.018 21 0.030 3 1749 -0.028 -0.550 961.117 23.384 80 0.300 - peakcheck: atom shift check Atom Residue Shift Median Deviation Peaks CB SER 14 63.879 64.213 0.334 1 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 CB MET 35 33.451 33.775 0.324 4 H ASP 37 8.469 8.443 0.049 5 HG3 ARG 38 1.786 1.402 0.384 2 QD1 ILE 42 0.786 0.759 0.046 4 CB SER 44 63.879 64.213 0.334 7 CB THR 46 71.300 29.890 41.410 9 QD1 LEU 47 -0.211 -0.242 0.031 21 H PHE 50 7.286 7.254 0.051 4 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 6 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 CB ALA 89 18.521 59.994 41.473 10 CB VAL 90 32.156 31.832 0.324 6 H ILE 102 8.657 8.631 0.043 6 CG2 VAL 103 20.528 20.850 0.322 13 CA ARG 104 58.161 57.728 0.433 2 CB ARG 104 32.144 31.832 0.312 9 QG2 VAL 113 0.828 0.806 0.062 5 CG2 VAL 113 23.416 22.183 2.566 2 QD TYR 116 6.848 6.816 0.032 1 CA GLY 128 45.751 45.104 0.647 2 HB2 PHE 132 3.127 3.130 0.259 4 HG2 GLU 134 2.167 2.049 0.118 2 HG3 GLU 134 2.049 2.167 0.118 1 CG2 THR 146 21.010 21.410 0.400 13 QD PHE 147 6.961 7.631 0.670 1 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 36 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 88 725 1 -0.038 QG2 VAL 113 824 1 -0.039 H ILE 102 836 1 -0.043 H ILE 102 968 2 0.259 HB2 PHE 132 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 1299 2 -0.031 QD1 LEU 47 1300 2 -0.031 QD1 LEU 47 1309 2 -0.031 QD1 LEU 47 1310 2 -0.031 QD1 LEU 47 1315 2 -0.031 QD1 LEU 47 1320 2 -0.031 QD1 LEU 47 1321 1 -0.031 QD1 LEU 47 1322 2 -0.031 QD1 LEU 47 1323 2 -0.031 QD1 LEU 47 1330 3 0.334 CB SER 44 1344 1 -0.033 H TYR 23 1422 1 0.046 QD PHE 26 1527 1 -0.031 QD1 LEU 47 1529 1 -0.051 H PHE 50 1535 2 -0.031 QD1 LEU 47 1567 1 -0.031 QD1 LEU 47 1674 1 -0.032 QD TYR 116 1837 3 0.423 CG2 VAL 71 1897 3 -961.117 CG GLU 94 1978 1 -0.031 QD1 LEU 47 2071 1 0.670 QD PHE 147 2141 2 -0.031 QD1 LEU 47 2142 2 -0.031 QD1 LEU 47 2143 2 -0.031 QD1 LEU 47 2144 2 -0.031 QD1 LEU 47 2243 1 -0.031 QD1 LEU 47 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 2521 3 -0.324 CA ASN 86 2543 3 -0.647 CA GLY 128 2545 3 -0.647 CA GLY 128 2730 2 -0.118 HG2 GLU 134 2731 2 0.118 HG3 GLU 134 2732 2 -0.118 HG2 GLU 134 2864 3 0.324 CB MET 35 2865 3 0.324 CB MET 35 2866 3 0.324 CB MET 35 2867 3 0.324 CB MET 35 3029 3 0.322 CG2 VAL 103 3034 3 0.322 CG2 VAL 103 3035 3 0.322 CG2 VAL 103 3036 3 0.322 CG2 VAL 103 3037 3 0.322 CG2 VAL 103 3038 3 0.322 CG2 VAL 103 3039 3 0.322 CG2 VAL 103 3041 3 0.322 CG2 VAL 103 3042 3 0.322 CG2 VAL 103 3043 3 0.322 CG2 VAL 103 3044 3 0.322 CG2 VAL 103 3045 3 0.322 CG2 VAL 103 3078 2 -0.384 HG3 ARG 38 3080 2 -0.384 HG3 ARG 38 3090 3 -0.312 CB ARG 104 3091 3 -0.312 CB ARG 104 3097 3 -0.312 CB ARG 104 3098 3 -0.312 CB ARG 104 3099 3 -0.312 CB ARG 104 3100 3 -0.312 CB ARG 104 3101 3 -0.312 CB ARG 104 3104 3 -0.324 CB VAL 90 3108 3 -0.324 CB VAL 90 3109 3 -0.324 CB VAL 90 3110 3 -0.324 CB VAL 90 3111 3 -0.324 CB VAL 90 3226 3 0.322 CG2 VAL 103 3260 1 -0.042 QD1 ILE 42 3260 2 -0.046 QD1 ILE 42 3295 3 41.473 CB ALA 89 3296 3 41.473 CB ALA 89 3297 3 41.473 CB ALA 89 3298 3 41.473 CB ALA 89 3299 3 41.473 CB ALA 89 3300 3 41.473 CB ALA 89 3301 3 41.473 CB ALA 89 3302 3 41.473 CB ALA 89 3303 3 41.473 CB ALA 89 3304 3 41.473 CB ALA 89 3305 3 0.423 CG2 VAL 71 3306 3 0.400 CG2 THR 146 3313 3 0.400 CG2 THR 146 3316 3 0.400 CG2 THR 146 3317 3 0.400 CG2 THR 146 3318 3 0.400 CG2 THR 146 3322 3 0.400 CG2 THR 146 3323 3 0.400 CG2 THR 146 3324 3 0.400 CG2 THR 146 3325 3 0.400 CG2 THR 146 3326 3 0.400 CG2 THR 146 3327 3 0.400 CG2 THR 146 3328 3 0.400 CG2 THR 146 3329 3 0.400 CG2 THR 146 3365 2 -0.062 QG2 VAL 113 3365 3 -2.566 CG2 VAL 113 3470 3 -0.433 CA ARG 104 3481 3 -0.433 CA ARG 104 3492 3 0.334 CB SER 44 3493 3 0.334 CB SER 14 3512 3 -41.410 CB THR 46 3513 3 -41.410 CB THR 46 3514 3 -41.410 CB THR 46 3515 3 -41.410 CB THR 46 3516 3 -41.410 CB THR 46 3517 3 -41.410 CB THR 46 3518 3 -41.410 CB THR 46 3519 3 -41.410 CB THR 46 3520 3 -41.410 CB THR 46 125 deviations larger than tolerance. ------------------------------------------------------------ Peak list : c13ar Proton list: at5g39720 - peakcheck: read prot at5g39720 unknown=skip Chemical shift list "at5g39720.prot" read, 1531 chemical shifts. - peakcheck: read peaks c13ar format= *** WARNING: Assignment of peak 42 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 73. *** 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: Inconsistent heavy atom assignment for peak 508. *** WARNING: Assignment of peak 564 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, 562 peaks, 165 assignments. - peakcheck: peaks fit Deviations from chemical shift list: Dim Peaks Median Average Maximum RMSD Number Tolerance 1 169 0.006 0.004 0.029 0.014 0 0.030 2 168 -0.007 -0.007 0.033 0.009 1 0.030 3 168 0.000 -0.007 0.396 0.053 3 0.300 - peakcheck: atom shift check Atom Residue Shift Median Deviation Peaks HE1 HIS 18 7.568 7.549 0.033 3 CE1 PHE 53 131.523 131.127 0.396 4 2 shifts with spread larger than tolerance. - peakcheck: peak deviations Peak Dim Deviation Atom Residue 13 2 -0.033 HE1 HIS 18 207 3 -0.396 CE1 PHE 53 208 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-2.1/lib/cyana.lib Library file "/s/src/cyana-2.1/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 9 s, f = 5.45858. Structure minimized in 8 s, f = 4.99995. Structure minimized in 9 s, f = 4.60435. Structure minimized in 10 s, f = 7.17553. Structure minimized in 9 s, f = 4.65426. Structure minimized in 9 s, f = 3.04914. Structure minimized in 9 s, f = 2.44042. Structure minimized in 10 s, f = 4.37056. Structure minimized in 9 s, f = 3.22436. Structure minimized in 12 s, f = 4.93047. Structure minimized in 8 s, f = 3.16684. Structure minimized in 8 s, f = 3.81226. Structure minimized in 10 s, f = 4.07559. Structure minimized in 8 s, f = 3.36419. Structure minimized in 9 s, f = 5.15005. Structure minimized in 9 s, f = 3.88507. Structure minimized in 12 s, f = 4.30076. Structure minimized in 8 s, f = 5.88196. Structure minimized in 10 s, f = 3.38737. Structure minimized in 9 s, f = 5.70239. Structure minimized in 9 s, f = 6.90284. Structure minimized in 9 s, f = 5.33198. Structure minimized in 10 s, f = 4.60211. Structure minimized in 9 s, f = 3.96525. Structure minimized in 9 s, f = 7.55301. Structure minimized in 9 s, f = 3.68993. Structure minimized in 8 s, f = 4.11759. Structure minimized in 8 s, f = 3.83712. Structure minimized in 8 s, f = 2.02048. Structure minimized in 12 s, f = 5.51905. Structure minimized in 8 s, f = 3.25900. Structure minimized in 9 s, f = 4.14591. Structure minimized in 11 s, f = 4.16823. Structure minimized in 8 s, f = 4.04143. Structure minimized in 9 s, f = 4.26790. Structure minimized in 11 s, f = 3.50322. Structure minimized in 8 s, f = 4.14277. Structure minimized in 8 s, f = 3.90838. Structure minimized in 8 s, f = 5.69480. Structure minimized in 8 s, f = 2.75139. Structure minimized in 11 s, f = 5.95742. Structure minimized in 9 s, f = 6.19448. Structure minimized in 8 s, f = 7.10773. Structure minimized in 8 s, f = 7.48382. Structure minimized in 10 s, f = 4.90858. Structure minimized in 10 s, f = 10.0391. Structure minimized in 9 s, f = 4.57955. Structure minimized in 10 s, f = 3.60227. Structure minimized in 9 s, f = 2.80180. Structure minimized in 9 s, f = 4.18223. Structure minimized in 9 s, f = 4.80292. Structure minimized in 9 s, f = 3.96982. Structure minimized in 12 s, f = 2.13265. Structure minimized in 8 s, f = 5.63891. Structure minimized in 8 s, f = 2.86160. Structure minimized in 11 s, f = 1.96088. Structure minimized in 10 s, f = 5.42348. Structure minimized in 10 s, f = 3.79031. Structure minimized in 9 s, f = 3.12724. Structure minimized in 8 s, f = 3.88168. Structure minimized in 6 s, f = 4.20298. Structure minimized in 8 s, f = 3.88881. Structure minimized in 10 s, f = 3.40429. Structure minimized in 10 s, f = 6.32657. Structure minimized in 10 s, f = 4.35633. Structure minimized in 9 s, f = 2.65963. Structure minimized in 9 s, f = 3.29752. Structure minimized in 8 s, f = 4.95912. Structure minimized in 9 s, f = 2.14640. Structure minimized in 8 s, f = 2.30968. Structure minimized in 7 s, f = 2.99313. Structure minimized in 9 s, f = 7.07933. Structure minimized in 8 s, f = 5.06285. Structure minimized in 8 s, f = 4.48616. Structure minimized in 9 s, f = 3.88759. Structure minimized in 11 s, f = 7.27520. Structure minimized in 8 s, f = 4.28078. Structure minimized in 10 s, f = 3.78410. Structure minimized in 9 s, f = 3.52276. Structure minimized in 9 s, f = 6.54138. Structure minimized in 8 s, f = 2.97963. Structure minimized in 9 s, f = 3.62814. Structure minimized in 7 s, f = 3.64068. Structure minimized in 9 s, f = 3.80486. Structure minimized in 10 s, f = 4.59466. Structure minimized in 9 s, f = 4.03489. Structure minimized in 9 s, f = 4.92435. Structure minimized in 8 s, f = 2.31819. Structure minimized in 10 s, f = 6.71669. Structure minimized in 9 s, f = 3.21275. Structure minimized in 9 s, f = 3.45742. Structure minimized in 7 s, f = 2.48176. Structure minimized in 9 s, f = 2.71148. Structure minimized in 8 s, f = 6.65035. Structure minimized in 10 s, f = 2.94558. Structure minimized in 9 s, f = 4.54414. Structure minimized in 9 s, f = 3.38188. Structure minimized in 8 s, f = 2.59779. Structure minimized in 8 s, f = 4.88813. Structure minimized in 8 s, f = 4.56369. 100 structures finished in 118 s (1 s/structure). - noeassign: structure sort - noeassign: structure select 1..20 20 structures selected. - noeassign: distance short "H* Q*" structure 27674 distance constraints added. - noeassign: distance select "** level=0" 8829 of 27674 distance constraints, 8829 of 27674 assignments selected. - noeassign: distance select "+ ** limit=..5.0 level=1" 10093 of 27674 distance constraints, 10093 of 27674 assignments selected. - noeassign: write upl cycle0.upl Distance constraint file "cycle0.upl" written, 10093 upper limits, 10093 assignments. =================== NOE assignment cycle 1 =================== - noeassign: ./init - init: read lib /s/src/cyana-2.1/lib/cyana.lib Library file "/s/src/cyana-2.1/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, 1531 chemical shifts. - calibration: read peaks n15no format= *** WARNING: Assignment of peak 388 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 388. *** WARNING: Assignment of peak 389 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 389. *** WARNING: Inconsistent heavy atom assignment for peak 575. *** WARNING: Assignment of peak 1188 not found in chemical shift list. *** WARNING: Assignment of peak 1328 not found in chemical shift list. *** WARNING: Assignment of peak 1429 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 1429. *** WARNING: Assignment of peak 1430 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 1430. *** WARNING: Assignment of peak 1434 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 1476. *** WARNING: Inconsistent heavy atom assignment for peak 1856. Peak list "n15no.peaks" read, 1774 peaks, 1099 assignments. - calibration: peaks select "** list=1" 1774 of 1774 peaks, 1774 of 1774 assignments selected. - calibration: peaks set volume=abs(volume) Volume of 1774 peaks set. - calibration: peaks simplecal dref=4.0 Calibration constant for peak list 1: 6.24E+06 Upper limit set for 1774 peaks. - calibration: caltab peaks Distance bounds: -2.99 A: 192 10.8% 3.00-3.99 A: 775 43.7% 4.00-4.99 A: 726 40.9% 5.00-5.99 A: 78 4.4% 6.00- A: 0 0.0% All: 1774 100.0% - calibration: read prot at5g39720 unknown=warn append Chemical shift list "at5g39720.prot" read, 1531 chemical shifts. - calibration: read peaks c13no format= append *** WARNING: Assignment of peak 156 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 501. *** WARNING: Inconsistent heavy atom assignment for peak 639. *** WARNING: Assignment of peak 1028 not found in chemical shift list. *** WARNING: Assignment of peak 1047 not found in chemical shift list. *** WARNING: Assignment of peak 1217 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 1336. *** WARNING: Inconsistent heavy atom assignment for peak 1503. *** 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 2186. *** WARNING: Inconsistent heavy atom assignment for peak 2347. *** 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: Inconsistent heavy atom assignment for peak 2653. *** WARNING: Inconsistent heavy atom assignment for peak 2654. *** WARNING: Inconsistent heavy atom assignment for peak 2719. *** WARNING: Inconsistent heavy atom assignment for peak 2720. *** WARNING: Assignment of peak 2749 not found in chemical shift list. *** WARNING: Assignment of peak 2751 not found in chemical shift list. *** WARNING: Assignment of peak 2753 not found in chemical shift list. *** WARNING: Assignment of peak 2754 not found in chemical shift list. *** WARNING: Assignment of peak 2756 not found in chemical shift list. *** WARNING: Assignment of peak 2757 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 2759. *** WARNING: Inconsistent heavy atom assignment for peak 2760. *** WARNING: Inconsistent heavy atom assignment for peak 2761. *** WARNING: Inconsistent heavy atom assignment for peak 2762. *** WARNING: Inconsistent heavy atom assignment for peak 2763. *** WARNING: Inconsistent heavy atom assignment for peak 2764. *** WARNING: Inconsistent heavy atom assignment for peak 2765. *** WARNING: Inconsistent heavy atom assignment for peak 2784. *** WARNING: Inconsistent heavy atom assignment for peak 2785. *** WARNING: Inconsistent heavy atom assignment for peak 2786. *** WARNING: Inconsistent heavy atom assignment for peak 2792. *** WARNING: Inconsistent heavy atom assignment for peak 2793. *** WARNING: Inconsistent heavy atom assignment for peak 2794. *** WARNING: Inconsistent heavy atom assignment for peak 2795. *** WARNING: Inconsistent heavy atom assignment for peak 2930. *** WARNING: Inconsistent heavy atom assignment for peak 3065. *** WARNING: Inconsistent heavy atom assignment for peak 3066. *** WARNING: Inconsistent heavy atom assignment for peak 3067. *** WARNING: Inconsistent heavy atom assignment for peak 3068. *** WARNING: Inconsistent heavy atom assignment for peak 3069. *** WARNING: Inconsistent heavy atom assignment for peak 3070. *** WARNING: Inconsistent heavy atom assignment for peak 3074. *** WARNING: Inconsistent heavy atom assignment for peak 3075. *** WARNING: Inconsistent heavy atom assignment for peak 3166. *** WARNING: Inconsistent heavy atom assignment for peak 3168. *** WARNING: Inconsistent heavy atom assignment for peak 3173. *** WARNING: Inconsistent heavy atom assignment for peak 3176. *** WARNING: Inconsistent heavy atom assignment for peak 3177. *** WARNING: Inconsistent heavy atom assignment for peak 3178. *** WARNING: Inconsistent heavy atom assignment for peak 3179. *** WARNING: Inconsistent heavy atom assignment for peak 3181. *** WARNING: Inconsistent heavy atom assignment for peak 3182. *** WARNING: Inconsistent heavy atom assignment for peak 3183. *** WARNING: Inconsistent heavy atom assignment for peak 3184. *** WARNING: Assignment of peak 3211 not found in chemical shift list. *** WARNING: Assignment of peak 3215 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 3295. *** WARNING: Inconsistent heavy atom assignment for peak 3296. *** WARNING: Inconsistent heavy atom assignment for peak 3297. *** WARNING: Inconsistent heavy atom assignment for peak 3298. *** WARNING: Inconsistent heavy atom assignment for peak 3299. *** WARNING: Inconsistent heavy atom assignment for peak 3300. *** WARNING: Inconsistent heavy atom assignment for peak 3301. *** WARNING: Inconsistent heavy atom assignment for peak 3302. *** WARNING: Inconsistent heavy atom assignment for peak 3303. *** WARNING: Inconsistent heavy atom assignment for peak 3304. *** WARNING: Inconsistent heavy atom assignment for peak 3337. *** WARNING: Inconsistent heavy atom assignment for peak 3338. *** WARNING: Inconsistent heavy atom assignment for peak 3403. *** WARNING: Inconsistent heavy atom assignment for peak 3404. *** WARNING: Inconsistent heavy atom assignment for peak 3405. *** WARNING: Inconsistent heavy atom assignment for peak 3406. *** WARNING: Inconsistent heavy atom assignment for peak 3408. *** WARNING: Inconsistent heavy atom assignment for peak 3409. *** WARNING: Assignment of peak 3430 not found in chemical shift list. *** WARNING: Assignment of peak 3431 not found in chemical shift list. *** WARNING: Assignment of peak 3432 not found in chemical shift list. *** WARNING: Assignment of peak 3433 not found in chemical shift list. *** WARNING: Assignment of peak 3435 not found in chemical shift list. *** WARNING: Assignment of peak 3437 not found in chemical shift list. *** WARNING: Assignment of peak 3438 not found in chemical shift list. *** WARNING: Assignment of peak 3439 not found in chemical shift list. *** WARNING: Assignment of peak 3441 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 3470. *** WARNING: Inconsistent heavy atom assignment for peak 3481. *** WARNING: Assignment of peak 3482 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 3512. *** WARNING: Inconsistent heavy atom assignment for peak 3513. *** WARNING: Inconsistent heavy atom assignment for peak 3514. *** WARNING: Inconsistent heavy atom assignment for peak 3515. *** WARNING: Inconsistent heavy atom assignment for peak 3516. *** WARNING: Inconsistent heavy atom assignment for peak 3517. *** WARNING: Inconsistent heavy atom assignment for peak 3518. *** WARNING: Inconsistent heavy atom assignment for peak 3519. *** WARNING: Inconsistent heavy atom assignment for peak 3520. Peak list "c13no.peaks" read, 2844 peaks, 1202 assignments. - calibration: peaks select "** list=2" 2844 of 4618 peaks, 2844 of 4618 assignments selected. - calibration: peaks set volume=abs(volume) Volume of 2844 peaks set. - calibration: peaks simplecal dref=4.0 Calibration constant for peak list 2: 8.81E+06 Upper limit set for 2844 peaks. - calibration: caltab peaks Distance bounds: -2.99 A: 460 16.2% 3.00-3.99 A: 1133 39.8% 4.00-4.99 A: 1106 38.9% 5.00-5.99 A: 144 5.1% 6.00- A: 0 0.0% All: 2844 100.0% - calibration: read prot at5g39720 unknown=warn append Chemical shift list "at5g39720.prot" read, 1531 chemical shifts. - calibration: read peaks c13ar format= append *** WARNING: Assignment of peak 42 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 73. *** 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: Inconsistent heavy atom assignment for peak 508. *** WARNING: Assignment of peak 564 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, 562 peaks, 165 assignments. - calibration: peaks select "** list=3" 562 of 5180 peaks, 562 of 5180 assignments selected. - calibration: peaks set volume=abs(volume) Volume of 562 peaks set. - calibration: peaks simplecal dref=4.0 Calibration constant for peak list 3: 3.41E+06 Upper limit set for 562 peaks. - calibration: caltab peaks Distance bounds: -2.99 A: 65 11.6% 3.00-3.99 A: 240 42.7% 4.00-4.99 A: 245 43.6% 5.00-5.99 A: 11 2.0% 6.00- A: 0 0.0% All: 562 100.0% - calibration: peaks select ** 5180 of 5180 peaks, 5180 of 5180 assignments selected. - noeassign: peaks select none 0 of 5180 peaks, 0 of 5180 assignments selected. - noeassign: peak unassign "! / **" Assignment of 5180 peaks deleted. - noeassign: peaks select "! *, *" 5180 of 5180 peaks, 5180 of 5180 assignments selected. - noeassign: read upl cycle0.upl append Distance constraint file "cycle0.upl" read, 10093 upper limits, 10093 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 3070 upper limits added, 9/18 at lower/upper bound, average 3.98 A. - noeassign: distance unique 216 duplicate distance constraints deleted. - noeassign: distance select "*, * levels=2.. multiple=ifall" 760 of 2854 distance constraints, 2012 of 6302 assignments selected. - noeassign: distance combine sort=individual equal 760 constraints: 0 unchanged, 760 combined, 0 deleted. - noeassign: distance select "*, *" 2854 of 2854 distance constraints, 8314 of 8314 assignments selected. - noeassign: distance multiple 840 distance constraints deleted. - noeassign: write upl cycle1.upl Distance constraint file "cycle1.upl" written, 2014 upper limits, 6750 assignments. - noeassign: caltab Distance bounds: -2.99 A: 78 3.9% 3.00-3.99 A: 1306 64.8% 4.00-4.99 A: 594 29.5% 5.00-5.99 A: 36 1.8% 6.00- A: 0 0.0% All: 2014 100.0% - noeassign: structcalc constraints=cycle1.upl,at5g39720.aco prefix=cycle1 - structcalc: ./init - init: read lib /s/src/cyana-2.1/lib/cyana.lib Library file "/s/src/cyana-2.1/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, 2014 upper limits, 6750 assignments. Angle constraint file "at5g39720.aco" read, 193 constraints for 193 angles. 100 structures selected. 100 random structures created (seed 434726). Structure annealed in 85 s, f = 451.998. Structure annealed in 108 s, f = 548.126. Structure annealed in 106 s, f = 481.073. Structure annealed in 106 s, f = 408.430. Structure annealed in 102 s, f = 393.307. Structure annealed in 105 s, f = 361.779. Structure annealed in 104 s, f = 386.381. Structure annealed in 106 s, f = 529.749. Structure annealed in 104 s, f = 390.780. Structure annealed in 85 s, f = 477.358. Structure annealed in 102 s, f = 216.660. Structure annealed in 102 s, f = 369.596. Structure annealed in 105 s, f = 542.426. Structure annealed in 106 s, f = 439.366. Structure annealed in 103 s, f = 415.120. Structure annealed in 106 s, f = 336.987. Structure annealed in 107 s, f = 517.748. Structure annealed in 106 s, f = 297.769. Structure annealed in 84 s, f = 308.966. Structure annealed in 88 s, f = 499.266. Structure annealed in 103 s, f = 362.699. Structure annealed in 104 s, f = 391.400. Structure annealed in 104 s, f = 331.851. Structure annealed in 98 s, f = 355.338. Structure annealed in 102 s, f = 355.528. Structure annealed in 103 s, f = 340.270. Structure annealed in 104 s, f = 423.868. Structure annealed in 105 s, f = 449.008. Structure annealed in 103 s, f = 470.988. Structure annealed in 104 s, f = 436.498. Structure annealed in 104 s, f = 307.523. Structure annealed in 103 s, f = 356.982. Structure annealed in 106 s, f = 541.654. Structure annealed in 104 s, f = 302.056. Structure annealed in 104 s, f = 490.341. Structure annealed in 106 s, f = 456.149. Structure annealed in 82 s, f = 316.682. Structure annealed in 85 s, f = 393.828. Structure annealed in 104 s, f = 476.261. Structure annealed in 102 s, f = 375.489. Structure annealed in 104 s, f = 398.586. Structure annealed in 106 s, f = 403.168. Structure annealed in 103 s, f = 282.231. Structure annealed in 102 s, f = 280.364. Structure annealed in 103 s, f = 363.342. Structure annealed in 103 s, f = 359.587. Structure annealed in 82 s, f = 319.757. Structure annealed in 83 s, f = 231.273. Structure annealed in 104 s, f = 351.536. Structure annealed in 103 s, f = 299.555. Structure annealed in 103 s, f = 358.441. Structure annealed in 102 s, f = 409.343. Structure annealed in 103 s, f = 291.575. Structure annealed in 105 s, f = 504.039. Structure annealed in 100 s, f = 249.104. Structure annealed in 102 s, f = 320.818. Structure annealed in 101 s, f = 472.203. Structure annealed in 106 s, f = 325.719. Structure annealed in 103 s, f = 264.375. Structure annealed in 99 s, f = 253.395. Structure annealed in 101 s, f = 272.214. Structure annealed in 104 s, f = 493.704. Structure annealed in 103 s, f = 491.447. Structure annealed in 104 s, f = 317.196. Structure annealed in 81 s, f = 279.143. Structure annealed in 85 s, f = 423.905. Structure annealed in 102 s, f = 208.288. Structure annealed in 106 s, f = 364.331. Structure annealed in 107 s, f = 442.543. Structure annealed in 103 s, f = 470.029. Structure annealed in 102 s, f = 321.452. Structure annealed in 107 s, f = 475.549. Structure annealed in 101 s, f = 246.490. Structure annealed in 103 s, f = 317.314. Structure annealed in 109 s, f = 291.900. Structure annealed in 103 s, f = 363.024. Structure annealed in 103 s, f = 326.146. Structure annealed in 83 s, f = 262.139. Structure annealed in 113 s, f = 349.314. Structure annealed in 104 s, f = 424.053. Structure annealed in 103 s, f = 287.141. Structure annealed in 104 s, f = 358.339. Structure annealed in 105 s, f = 483.786. Structure annealed in 82 s, f = 382.737. Structure annealed in 114 s, f = 370.080. Structure annealed in 103 s, f = 275.386. Structure annealed in 107 s, f = 488.651. Structure annealed in 103 s, f = 268.502. Structure annealed in 101 s, f = 372.214. Structure annealed in 106 s, f = 497.768. Structure annealed in 107 s, f = 401.288. Structure annealed in 112 s, f = 391.222. Structure annealed in 83 s, f = 288.645. Structure annealed in 81 s, f = 200.477. Structure annealed in 103 s, f = 347.985. Structure annealed in 104 s, f = 338.276. Structure annealed in 103 s, f = 292.335. Structure annealed in 103 s, f = 312.250. Structure annealed in 101 s, f = 411.112. Structure annealed in 81 s, f = 221.273. 100 structures finished in 1174 s (11 s/structure). Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 200.48 6 0.0920 3.07 199 121.7 0.68 8610.6103 42.90 2 208.29 11 0.0971 2.40 191 123.4 0.62 74 9.6546 51.84 3 216.66 7 0.0965 2.27 234 130.4 0.58 7910.9360 43.94 4 221.27 8 0.0980 2.38 213 135.9 0.65 8710.9167 38.44 5 231.27 5 0.0979 2.55 210 138.9 0.74 8312.2100 80.09 6 246.49 7 0.0984 2.22 239 140.7 0.93 9513.1378 45.73 7 249.10 14 0.1071 2.72 220 135.0 0.82 7710.2738 48.92 8 253.39 11 0.1030 2.02 251 145.0 0.66 9211.9936 48.81 9 262.14 4 0.1012 2.63 257 151.1 0.71 9813.5492 57.91 10 264.37 9 0.1056 2.87 230 144.0 0.96 7812.5161 54.50 11 268.50 9 0.1071 4.22 245 151.3 0.98 9212.7258 60.58 12 272.21 10 0.1130 3.96 245 150.9 0.72 9510.7704 48.76 13 275.39 8 0.1006 2.05 263 152.3 0.79 10515.0273 59.11 14 279.14 10 0.1059 2.29 250 149.9 1.02 8913.8202 60.48 15 280.36 9 0.1050 3.03 245 145.4 0.88 8715.0315 66.58 16 282.23 15 0.1126 3.14 262 150.5 1.05 8111.5840 53.70 17 287.14 6 0.1048 2.98 278 162.4 0.79 8914.4120 59.18 18 288.65 13 0.1093 2.40 277 158.7 0.71 9313.3221 80.05 19 291.58 11 0.1067 3.94 249 148.7 0.86 9415.1204 68.89 20 291.90 18 0.1154 3.99 287 168.4 0.86 75 9.4339 45.97 Ave 258.53 10 0.1039 2.86 242 145.2 0.80 8712.3523 55.82 +/- 28.33 3 0.0060 0.67 25 11.7 0.13 8 1.7608 11.20 Min 200.48 4 0.0920 2.02 191 121.7 0.58 74 9.4339 38.44 Max 291.90 18 0.1154 4.22 287 168.4 1.05 10515.1204 80.09 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: 1228 s =================== NOE assignment cycle 2 =================== Library file "/s/src/cyana-2.1/lib/cyana.lib" read, 37 residue types. Sequence file "at5g39720.seq" read, 173 residues. Chemical shift list "at5g39720.prot" read, 1531 chemical shifts. *** WARNING: Assignment of peak 388 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 388. *** WARNING: Assignment of peak 389 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 389. *** WARNING: Inconsistent heavy atom assignment for peak 575. *** WARNING: Assignment of peak 1188 not found in chemical shift list. *** WARNING: Assignment of peak 1328 not found in chemical shift list. *** WARNING: Assignment of peak 1429 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 1429. *** WARNING: Assignment of peak 1430 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 1430. *** WARNING: Assignment of peak 1434 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 1476. *** WARNING: Inconsistent heavy atom assignment for peak 1856. Peak list "n15no.peaks" read, 1774 peaks, 1099 assignments. 1774 of 1774 peaks, 1774 of 1774 assignments selected. Volume of 1774 peaks set. Calibration constant for peak list 1: 6.24E+06 Upper limit set for 1774 peaks. Distance bounds: -2.99 A: 192 10.8% 3.00-3.99 A: 775 43.7% 4.00-4.99 A: 726 40.9% 5.00-5.99 A: 78 4.4% 6.00- A: 0 0.0% All: 1774 100.0% Chemical shift list "at5g39720.prot" read, 1531 chemical shifts. *** WARNING: Assignment of peak 156 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 501. *** WARNING: Inconsistent heavy atom assignment for peak 639. *** WARNING: Assignment of peak 1028 not found in chemical shift list. *** WARNING: Assignment of peak 1047 not found in chemical shift list. *** WARNING: Assignment of peak 1217 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 1336. *** WARNING: Inconsistent heavy atom assignment for peak 1503. *** 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 2186. *** WARNING: Inconsistent heavy atom assignment for peak 2347. *** 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: Inconsistent heavy atom assignment for peak 2653. *** WARNING: Inconsistent heavy atom assignment for peak 2654. *** WARNING: Inconsistent heavy atom assignment for peak 2719. *** WARNING: Inconsistent heavy atom assignment for peak 2720. *** WARNING: Assignment of peak 2749 not found in chemical shift list. *** WARNING: Assignment of peak 2751 not found in chemical shift list. *** WARNING: Assignment of peak 2753 not found in chemical shift list. *** WARNING: Assignment of peak 2754 not found in chemical shift list. *** WARNING: Assignment of peak 2756 not found in chemical shift list. *** WARNING: Assignment of peak 2757 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 2759. *** WARNING: Inconsistent heavy atom assignment for peak 2760. *** WARNING: Inconsistent heavy atom assignment for peak 2761. *** WARNING: Inconsistent heavy atom assignment for peak 2762. *** WARNING: Inconsistent heavy atom assignment for peak 2763. *** WARNING: Inconsistent heavy atom assignment for peak 2764. *** WARNING: Inconsistent heavy atom assignment for peak 2765. *** WARNING: Inconsistent heavy atom assignment for peak 2784. *** WARNING: Inconsistent heavy atom assignment for peak 2785. *** WARNING: Inconsistent heavy atom assignment for peak 2786. *** WARNING: Inconsistent heavy atom assignment for peak 2792. *** WARNING: Inconsistent heavy atom assignment for peak 2793. *** WARNING: Inconsistent heavy atom assignment for peak 2794. *** WARNING: Inconsistent heavy atom assignment for peak 2795. *** WARNING: Inconsistent heavy atom assignment for peak 2930. *** WARNING: Inconsistent heavy atom assignment for peak 3065. *** WARNING: Inconsistent heavy atom assignment for peak 3066. *** WARNING: Inconsistent heavy atom assignment for peak 3067. *** WARNING: Inconsistent heavy atom assignment for peak 3068. *** WARNING: Inconsistent heavy atom assignment for peak 3069. *** WARNING: Inconsistent heavy atom assignment for peak 3070. *** WARNING: Inconsistent heavy atom assignment for peak 3074. *** WARNING: Inconsistent heavy atom assignment for peak 3075. *** WARNING: Inconsistent heavy atom assignment for peak 3166. *** WARNING: Inconsistent heavy atom assignment for peak 3168. *** WARNING: Inconsistent heavy atom assignment for peak 3173. *** WARNING: Inconsistent heavy atom assignment for peak 3176. *** WARNING: Inconsistent heavy atom assignment for peak 3177. *** WARNING: Inconsistent heavy atom assignment for peak 3178. *** WARNING: Inconsistent heavy atom assignment for peak 3179. *** WARNING: Inconsistent heavy atom assignment for peak 3181. *** WARNING: Inconsistent heavy atom assignment for peak 3182. *** WARNING: Inconsistent heavy atom assignment for peak 3183. *** WARNING: Inconsistent heavy atom assignment for peak 3184. *** WARNING: Assignment of peak 3211 not found in chemical shift list. *** WARNING: Assignment of peak 3215 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 3295. *** WARNING: Inconsistent heavy atom assignment for peak 3296. *** WARNING: Inconsistent heavy atom assignment for peak 3297. *** WARNING: Inconsistent heavy atom assignment for peak 3298. *** WARNING: Inconsistent heavy atom assignment for peak 3299. *** WARNING: Inconsistent heavy atom assignment for peak 3300. *** WARNING: Inconsistent heavy atom assignment for peak 3301. *** WARNING: Inconsistent heavy atom assignment for peak 3302. *** WARNING: Inconsistent heavy atom assignment for peak 3303. *** WARNING: Inconsistent heavy atom assignment for peak 3304. *** WARNING: Inconsistent heavy atom assignment for peak 3337. *** WARNING: Inconsistent heavy atom assignment for peak 3338. *** WARNING: Inconsistent heavy atom assignment for peak 3403. *** WARNING: Inconsistent heavy atom assignment for peak 3404. *** WARNING: Inconsistent heavy atom assignment for peak 3405. *** WARNING: Inconsistent heavy atom assignment for peak 3406. *** WARNING: Inconsistent heavy atom assignment for peak 3408. *** WARNING: Inconsistent heavy atom assignment for peak 3409. *** WARNING: Assignment of peak 3430 not found in chemical shift list. *** WARNING: Assignment of peak 3431 not found in chemical shift list. *** WARNING: Assignment of peak 3432 not found in chemical shift list. *** WARNING: Assignment of peak 3433 not found in chemical shift list. *** WARNING: Assignment of peak 3435 not found in chemical shift list. *** WARNING: Assignment of peak 3437 not found in chemical shift list. *** WARNING: Assignment of peak 3438 not found in chemical shift list. *** WARNING: Assignment of peak 3439 not found in chemical shift list. *** WARNING: Assignment of peak 3441 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 3470. *** WARNING: Inconsistent heavy atom assignment for peak 3481. *** WARNING: Assignment of peak 3482 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 3512. *** WARNING: Inconsistent heavy atom assignment for peak 3513. *** WARNING: Inconsistent heavy atom assignment for peak 3514. *** WARNING: Inconsistent heavy atom assignment for peak 3515. *** WARNING: Inconsistent heavy atom assignment for peak 3516. *** WARNING: Inconsistent heavy atom assignment for peak 3517. *** WARNING: Inconsistent heavy atom assignment for peak 3518. *** WARNING: Inconsistent heavy atom assignment for peak 3519. *** WARNING: Inconsistent heavy atom assignment for peak 3520. Peak list "c13no.peaks" read, 2844 peaks, 1202 assignments. 2844 of 4618 peaks, 2844 of 4618 assignments selected. Volume of 2844 peaks set. Calibration constant for peak list 2: 8.81E+06 Upper limit set for 2844 peaks. Distance bounds: -2.99 A: 460 16.2% 3.00-3.99 A: 1133 39.8% 4.00-4.99 A: 1106 38.9% 5.00-5.99 A: 144 5.1% 6.00- A: 0 0.0% All: 2844 100.0% Chemical shift list "at5g39720.prot" read, 1531 chemical shifts. *** WARNING: Assignment of peak 42 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 73. *** 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: Inconsistent heavy atom assignment for peak 508. *** WARNING: Assignment of peak 564 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, 562 peaks, 165 assignments. 562 of 5180 peaks, 562 of 5180 assignments selected. Volume of 562 peaks set. Calibration constant for peak list 3: 3.41E+06 Upper limit set for 562 peaks. Distance bounds: -2.99 A: 65 11.6% 3.00-3.99 A: 240 42.7% 4.00-4.99 A: 245 43.6% 5.00-5.99 A: 11 2.0% 6.00- A: 0 0.0% All: 562 100.0% 5180 of 5180 peaks, 5180 of 5180 assignments selected. 0 of 5180 peaks, 0 of 5180 assignments selected. Assignment of 5180 peaks deleted. 5180 of 5180 peaks, 5180 of 5180 assignments selected. Distance constraint file "cycle1.upl" read, 2014 upper limits, 6750 assignments. PDB coordinate file "cycle1.pdb" read, 20 conformers. Distance constraint file "cycle0.upl" read, 10093 upper limits, 10093 assignments. 3185 upper limits added, 10/19 at lower/upper bound, average 3.98 A. 615 duplicate distance constraints deleted. 729 of 2570 distance constraints, 867 of 3241 assignments selected. 729 constraints: 1 unchanged, 728 combined, 0 deleted. 2570 of 2570 distance constraints, 4105 of 4105 assignments selected. 710 distance constraints deleted. Distance constraint file "cycle2.upl" written, 1860 upper limits, 3206 assignments. Distance bounds: -2.99 A: 78 4.2% 3.00-3.99 A: 1233 66.3% 4.00-4.99 A: 520 28.0% 5.00-5.99 A: 29 1.6% 6.00- A: 0 0.0% All: 1860 100.0% Library file "/s/src/cyana-2.1/lib/cyana.lib" read, 37 residue types. Sequence file "at5g39720.seq" read, 173 residues. Distance constraint file "cycle2.upl" read, 1860 upper limits, 3206 assignments. Angle constraint file "at5g39720.aco" read, 193 constraints for 193 angles. 100 structures selected. 100 random structures created (seed 434726). Structure annealed in 70 s, f = 115.182. Structure annealed in 74 s, f = 75.7150. Structure annealed in 76 s, f = 70.0117. Structure annealed in 79 s, f = 95.8356. Structure annealed in 77 s, f = 112.637. Structure annealed in 77 s, f = 63.1698. Structure annealed in 72 s, f = 99.5164. Structure annealed in 76 s, f = 87.8548. Structure annealed in 78 s, f = 96.6219. Structure annealed in 74 s, f = 100.051. Structure annealed in 66 s, f = 72.3444. Structure annealed in 76 s, f = 78.0050. Structure annealed in 77 s, f = 77.3742. Structure annealed in 74 s, f = 77.2681. Structure annealed in 76 s, f = 61.5266. Structure annealed in 78 s, f = 99.7103. Structure annealed in 77 s, f = 73.9631. Structure annealed in 77 s, f = 71.7940. Structure annealed in 77 s, f = 77.6269. Structure annealed in 64 s, f = 69.5029. Structure annealed in 63 s, f = 73.4605. Structure annealed in 80 s, f = 282.268. Structure annealed in 77 s, f = 96.5623. Structure annealed in 79 s, f = 117.072. Structure annealed in 75 s, f = 76.0659. Structure annealed in 73 s, f = 75.4108. Structure annealed in 78 s, f = 132.153. Structure annealed in 76 s, f = 75.6706. Structure annealed in 75 s, f = 67.7862. Structure annealed in 77 s, f = 75.8785. Structure annealed in 74 s, f = 65.3337. Structure annealed in 77 s, f = 81.4879. Structure annealed in 77 s, f = 97.2085. Structure annealed in 78 s, f = 70.9906. Structure annealed in 76 s, f = 113.225. Structure annealed in 77 s, f = 113.900. Structure annealed in 74 s, f = 75.4582. Structure annealed in 65 s, f = 74.7751. Structure annealed in 61 s, f = 66.0194. Structure annealed in 76 s, f = 84.2080. Structure annealed in 79 s, f = 76.6233. Structure annealed in 77 s, f = 65.4534. Structure annealed in 79 s, f = 66.7402. Structure annealed in 78 s, f = 330.392. Structure annealed in 79 s, f = 83.9537. Structure annealed in 79 s, f = 114.520. Structure annealed in 76 s, f = 64.7740. Structure annealed in 79 s, f = 65.4087. Structure annealed in 77 s, f = 67.7461. Structure annealed in 77 s, f = 65.9950. Structure annealed in 82 s, f = 75.9368. Structure annealed in 75 s, f = 74.1000. Structure annealed in 76 s, f = 66.0598. Structure annealed in 78 s, f = 81.1777. Structure annealed in 80 s, f = 171.499. Structure annealed in 61 s, f = 92.3144. Structure annealed in 64 s, f = 79.2987. Structure annealed in 87 s, f = 82.4533. Structure annealed in 78 s, f = 112.354. Structure annealed in 75 s, f = 64.7494. Structure annealed in 78 s, f = 246.646. Structure annealed in 77 s, f = 72.3503. Structure annealed in 78 s, f = 74.5813. Structure annealed in 85 s, f = 83.7642. Structure annealed in 75 s, f = 77.2304. Structure annealed in 61 s, f = 91.8165. Structure annealed in 63 s, f = 59.4549. Structure annealed in 80 s, f = 248.386. Structure annealed in 79 s, f = 114.394. Structure annealed in 77 s, f = 79.7779. Structure annealed in 77 s, f = 75.5991. Structure annealed in 77 s, f = 66.6488. Structure annealed in 76 s, f = 75.7618. Structure annealed in 91 s, f = 71.8256. Structure annealed in 87 s, f = 77.4125. Structure annealed in 76 s, f = 74.6948. Structure annealed in 77 s, f = 263.160. Structure annealed in 79 s, f = 80.9501. Structure annealed in 76 s, f = 68.8329. Structure annealed in 80 s, f = 69.3711. Structure annealed in 79 s, f = 57.6894. Structure annealed in 86 s, f = 77.7171. Structure annealed in 89 s, f = 74.2743. Structure annealed in 61 s, f = 76.1442. Structure annealed in 64 s, f = 91.9569. Structure annealed in 74 s, f = 63.7119. Structure annealed in 77 s, f = 99.2266. Structure annealed in 76 s, f = 141.547. Structure annealed in 77 s, f = 73.5629. Structure annealed in 75 s, f = 58.0649. Structure annealed in 77 s, f = 94.8125. Structure annealed in 93 s, f = 99.5736. Structure annealed in 89 s, f = 87.7544. Structure annealed in 63 s, f = 67.0890. Structure annealed in 78 s, f = 86.8114. Structure annealed in 76 s, f = 76.1775. Structure annealed in 76 s, f = 69.9010. Structure annealed in 75 s, f = 116.094. Structure annealed in 76 s, f = 76.9940. Structure annealed in 75 s, f = 82.9968. 100 structures finished in 861 s (8 s/structure). Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 57.69 8 0.0790 1.14 48 45.0 0.47 18 2.9138 12.57 2 58.07 5 0.0791 1.42 34 41.2 0.34 31 4.1537 28.28 3 59.45 7 0.0803 1.45 39 42.1 0.44 28 3.8182 18.54 4 61.53 8 0.0817 1.13 43 42.2 0.49 33 3.8730 16.70 5 63.17 8 0.0817 1.53 55 43.3 0.53 21 3.4133 16.03 6 63.71 9 0.0832 1.23 42 45.2 0.50 29 4.0135 20.23 7 64.75 11 0.0823 1.11 51 48.1 0.49 31 3.7877 18.26 8 64.77 6 0.0827 1.06 58 49.0 0.43 25 3.5650 15.29 9 65.33 10 0.0846 1.17 41 45.4 0.39 28 3.6651 11.82 10 65.41 9 0.0848 1.30 47 43.8 0.47 29 3.6885 16.46 11 65.45 8 0.0856 1.17 38 44.2 0.44 31 3.5631 14.28 12 66.00 9 0.0837 1.48 49 49.4 0.49 27 3.6613 14.91 13 66.02 10 0.0844 1.14 47 46.1 0.49 27 3.6836 13.39 14 66.06 8 0.0830 1.11 49 49.9 0.49 32 3.9057 23.37 15 66.65 7 0.0840 1.26 54 48.7 0.49 36 3.8274 18.52 16 66.74 8 0.0855 1.32 42 45.6 0.45 28 3.5397 14.87 17 67.09 8 0.0854 1.20 39 44.0 0.55 31 4.1345 20.21 18 67.75 11 0.0852 1.44 45 45.3 0.46 33 3.9262 15.87 19 67.79 9 0.0845 1.11 46 50.1 0.49 29 3.5618 12.97 20 68.83 6 0.0834 1.05 67 51.4 0.47 41 4.4738 18.02 Ave 64.61 8 0.0832 1.24 47 46.0 0.47 29 3.7585 17.03 +/- 3.08 2 0.0020 0.15 8 2.9 0.05 5 0.3138 3.83 Min 57.69 5 0.0790 1.05 34 41.2 0.34 18 2.9138 11.82 Max 68.83 11 0.0856 1.53 67 51.4 0.55 41 4.4738 28.28 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: 910 s =================== NOE assignment cycle 3 =================== Library file "/s/src/cyana-2.1/lib/cyana.lib" read, 37 residue types. Sequence file "at5g39720.seq" read, 173 residues. Chemical shift list "at5g39720.prot" read, 1531 chemical shifts. *** WARNING: Assignment of peak 388 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 388. *** WARNING: Assignment of peak 389 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 389. *** WARNING: Inconsistent heavy atom assignment for peak 575. *** WARNING: Assignment of peak 1188 not found in chemical shift list. *** WARNING: Assignment of peak 1328 not found in chemical shift list. *** WARNING: Assignment of peak 1429 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 1429. *** WARNING: Assignment of peak 1430 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 1430. *** WARNING: Assignment of peak 1434 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 1476. *** WARNING: Inconsistent heavy atom assignment for peak 1856. Peak list "n15no.peaks" read, 1774 peaks, 1099 assignments. 1774 of 1774 peaks, 1774 of 1774 assignments selected. Volume of 1774 peaks set. Calibration constant for peak list 1: 6.24E+06 Upper limit set for 1774 peaks. Distance bounds: -2.99 A: 192 10.8% 3.00-3.99 A: 775 43.7% 4.00-4.99 A: 726 40.9% 5.00-5.99 A: 78 4.4% 6.00- A: 0 0.0% All: 1774 100.0% Chemical shift list "at5g39720.prot" read, 1531 chemical shifts. *** WARNING: Assignment of peak 156 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 501. *** WARNING: Inconsistent heavy atom assignment for peak 639. *** WARNING: Assignment of peak 1028 not found in chemical shift list. *** WARNING: Assignment of peak 1047 not found in chemical shift list. *** WARNING: Assignment of peak 1217 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 1336. *** WARNING: Inconsistent heavy atom assignment for peak 1503. *** 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 2186. *** WARNING: Inconsistent heavy atom assignment for peak 2347. *** 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: Inconsistent heavy atom assignment for peak 2653. *** WARNING: Inconsistent heavy atom assignment for peak 2654. *** WARNING: Inconsistent heavy atom assignment for peak 2719. *** WARNING: Inconsistent heavy atom assignment for peak 2720. *** WARNING: Assignment of peak 2749 not found in chemical shift list. *** WARNING: Assignment of peak 2751 not found in chemical shift list. *** WARNING: Assignment of peak 2753 not found in chemical shift list. *** WARNING: Assignment of peak 2754 not found in chemical shift list. *** WARNING: Assignment of peak 2756 not found in chemical shift list. *** WARNING: Assignment of peak 2757 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 2759. *** WARNING: Inconsistent heavy atom assignment for peak 2760. *** WARNING: Inconsistent heavy atom assignment for peak 2761. *** WARNING: Inconsistent heavy atom assignment for peak 2762. *** WARNING: Inconsistent heavy atom assignment for peak 2763. *** WARNING: Inconsistent heavy atom assignment for peak 2764. *** WARNING: Inconsistent heavy atom assignment for peak 2765. *** WARNING: Inconsistent heavy atom assignment for peak 2784. *** WARNING: Inconsistent heavy atom assignment for peak 2785. *** WARNING: Inconsistent heavy atom assignment for peak 2786. *** WARNING: Inconsistent heavy atom assignment for peak 2792. *** WARNING: Inconsistent heavy atom assignment for peak 2793. *** WARNING: Inconsistent heavy atom assignment for peak 2794. *** WARNING: Inconsistent heavy atom assignment for peak 2795. *** WARNING: Inconsistent heavy atom assignment for peak 2930. *** WARNING: Inconsistent heavy atom assignment for peak 3065. *** WARNING: Inconsistent heavy atom assignment for peak 3066. *** WARNING: Inconsistent heavy atom assignment for peak 3067. *** WARNING: Inconsistent heavy atom assignment for peak 3068. *** WARNING: Inconsistent heavy atom assignment for peak 3069. *** WARNING: Inconsistent heavy atom assignment for peak 3070. *** WARNING: Inconsistent heavy atom assignment for peak 3074. *** WARNING: Inconsistent heavy atom assignment for peak 3075. *** WARNING: Inconsistent heavy atom assignment for peak 3166. *** WARNING: Inconsistent heavy atom assignment for peak 3168. *** WARNING: Inconsistent heavy atom assignment for peak 3173. *** WARNING: Inconsistent heavy atom assignment for peak 3176. *** WARNING: Inconsistent heavy atom assignment for peak 3177. *** WARNING: Inconsistent heavy atom assignment for peak 3178. *** WARNING: Inconsistent heavy atom assignment for peak 3179. *** WARNING: Inconsistent heavy atom assignment for peak 3181. *** WARNING: Inconsistent heavy atom assignment for peak 3182. *** WARNING: Inconsistent heavy atom assignment for peak 3183. *** WARNING: Inconsistent heavy atom assignment for peak 3184. *** WARNING: Assignment of peak 3211 not found in chemical shift list. *** WARNING: Assignment of peak 3215 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 3295. *** WARNING: Inconsistent heavy atom assignment for peak 3296. *** WARNING: Inconsistent heavy atom assignment for peak 3297. *** WARNING: Inconsistent heavy atom assignment for peak 3298. *** WARNING: Inconsistent heavy atom assignment for peak 3299. *** WARNING: Inconsistent heavy atom assignment for peak 3300. *** WARNING: Inconsistent heavy atom assignment for peak 3301. *** WARNING: Inconsistent heavy atom assignment for peak 3302. *** WARNING: Inconsistent heavy atom assignment for peak 3303. *** WARNING: Inconsistent heavy atom assignment for peak 3304. *** WARNING: Inconsistent heavy atom assignment for peak 3337. *** WARNING: Inconsistent heavy atom assignment for peak 3338. *** WARNING: Inconsistent heavy atom assignment for peak 3403. *** WARNING: Inconsistent heavy atom assignment for peak 3404. *** WARNING: Inconsistent heavy atom assignment for peak 3405. *** WARNING: Inconsistent heavy atom assignment for peak 3406. *** WARNING: Inconsistent heavy atom assignment for peak 3408. *** WARNING: Inconsistent heavy atom assignment for peak 3409. *** WARNING: Assignment of peak 3430 not found in chemical shift list. *** WARNING: Assignment of peak 3431 not found in chemical shift list. *** WARNING: Assignment of peak 3432 not found in chemical shift list. *** WARNING: Assignment of peak 3433 not found in chemical shift list. *** WARNING: Assignment of peak 3435 not found in chemical shift list. *** WARNING: Assignment of peak 3437 not found in chemical shift list. *** WARNING: Assignment of peak 3438 not found in chemical shift list. *** WARNING: Assignment of peak 3439 not found in chemical shift list. *** WARNING: Assignment of peak 3441 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 3470. *** WARNING: Inconsistent heavy atom assignment for peak 3481. *** WARNING: Assignment of peak 3482 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 3512. *** WARNING: Inconsistent heavy atom assignment for peak 3513. *** WARNING: Inconsistent heavy atom assignment for peak 3514. *** WARNING: Inconsistent heavy atom assignment for peak 3515. *** WARNING: Inconsistent heavy atom assignment for peak 3516. *** WARNING: Inconsistent heavy atom assignment for peak 3517. *** WARNING: Inconsistent heavy atom assignment for peak 3518. *** WARNING: Inconsistent heavy atom assignment for peak 3519. *** WARNING: Inconsistent heavy atom assignment for peak 3520. Peak list "c13no.peaks" read, 2844 peaks, 1202 assignments. 2844 of 4618 peaks, 2844 of 4618 assignments selected. Volume of 2844 peaks set. Calibration constant for peak list 2: 8.81E+06 Upper limit set for 2844 peaks. Distance bounds: -2.99 A: 460 16.2% 3.00-3.99 A: 1133 39.8% 4.00-4.99 A: 1106 38.9% 5.00-5.99 A: 144 5.1% 6.00- A: 0 0.0% All: 2844 100.0% Chemical shift list "at5g39720.prot" read, 1531 chemical shifts. *** WARNING: Assignment of peak 42 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 73. *** 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: Inconsistent heavy atom assignment for peak 508. *** WARNING: Assignment of peak 564 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, 562 peaks, 165 assignments. 562 of 5180 peaks, 562 of 5180 assignments selected. Volume of 562 peaks set. Calibration constant for peak list 3: 3.41E+06 Upper limit set for 562 peaks. Distance bounds: -2.99 A: 65 11.6% 3.00-3.99 A: 240 42.7% 4.00-4.99 A: 245 43.6% 5.00-5.99 A: 11 2.0% 6.00- A: 0 0.0% All: 562 100.0% 5180 of 5180 peaks, 5180 of 5180 assignments selected. 0 of 5180 peaks, 0 of 5180 assignments selected. Assignment of 5180 peaks deleted. 5180 of 5180 peaks, 5180 of 5180 assignments selected. Distance constraint file "cycle2.upl" read, 1860 upper limits, 3206 assignments. PDB coordinate file "cycle2.pdb" read, 20 conformers. Distance constraint file "cycle0.upl" read, 10093 upper limits, 10093 assignments. 3095 upper limits added, 10/16 at lower/upper bound, average 3.97 A. 676 duplicate distance constraints deleted. 699 distance constraints deleted. Distance constraint file "cycle3.upl" written, 1720 upper limits, 2017 assignments. Distance bounds: -2.99 A: 58 3.4% 3.00-3.99 A: 849 49.4% 4.00-4.99 A: 738 42.9% 5.00-5.99 A: 75 4.4% 6.00- A: 0 0.0% All: 1720 100.0% Library file "/s/src/cyana-2.1/lib/cyana.lib" read, 37 residue types. Sequence file "at5g39720.seq" read, 173 residues. Distance constraint file "cycle3.upl" read, 1720 upper limits, 2017 assignments. Angle constraint file "at5g39720.aco" read, 193 constraints for 193 angles. 100 structures selected. 100 random structures created (seed 434726). Structure annealed in 68 s, f = 65.8301. Structure annealed in 70 s, f = 111.813. Structure annealed in 71 s, f = 111.661. Structure annealed in 71 s, f = 72.6975. Structure annealed in 70 s, f = 65.1004. Structure annealed in 68 s, f = 66.4383. Structure annealed in 69 s, f = 62.9881. Structure annealed in 70 s, f = 63.6612. Structure annealed in 69 s, f = 56.6196. Structure annealed in 62 s, f = 69.1281. Structure annealed in 57 s, f = 66.5915. Structure annealed in 68 s, f = 67.6930. Structure annealed in 70 s, f = 69.5118. Structure annealed in 71 s, f = 71.0916. Structure annealed in 70 s, f = 71.6917. Structure annealed in 70 s, f = 58.3429. Structure annealed in 70 s, f = 62.5323. Structure annealed in 67 s, f = 62.3591. Structure annealed in 69 s, f = 68.7256. Structure annealed in 69 s, f = 76.6827. Structure annealed in 60 s, f = 120.316. Structure annealed in 71 s, f = 56.6166. Structure annealed in 72 s, f = 70.3645. Structure annealed in 74 s, f = 113.105. Structure annealed in 66 s, f = 93.1661. Structure annealed in 71 s, f = 63.5776. Structure annealed in 72 s, f = 85.2036. Structure annealed in 69 s, f = 75.2368. Structure annealed in 69 s, f = 62.7928. Structure annealed in 63 s, f = 67.6273. Structure annealed in 70 s, f = 64.5117. Structure annealed in 70 s, f = 64.8141. Structure annealed in 71 s, f = 79.2118. Structure annealed in 69 s, f = 65.6815. Structure annealed in 70 s, f = 71.9507. Structure annealed in 69 s, f = 69.9845. Structure annealed in 69 s, f = 61.8587. Structure annealed in 69 s, f = 95.3013. Structure annealed in 65 s, f = 68.6613. Structure annealed in 64 s, f = 64.5721. Structure annealed in 69 s, f = 90.5473. Structure annealed in 71 s, f = 91.1335. Structure annealed in 72 s, f = 64.6458. Structure annealed in 69 s, f = 64.4895. Structure annealed in 70 s, f = 93.1592. Structure annealed in 72 s, f = 70.1655. Structure annealed in 69 s, f = 61.9309. Structure annealed in 68 s, f = 65.1091. Structure annealed in 69 s, f = 64.7953. Structure annealed in 65 s, f = 68.9947. Structure annealed in 70 s, f = 61.1595. Structure annealed in 76 s, f = 70.9941. Structure annealed in 70 s, f = 76.6849. Structure annealed in 69 s, f = 73.8281. Structure annealed in 79 s, f = 76.5655. Structure annealed in 73 s, f = 66.9512. Structure annealed in 71 s, f = 77.0706. Structure annealed in 62 s, f = 78.6369. Structure annealed in 70 s, f = 75.8977. Structure annealed in 72 s, f = 62.5955. Structure annealed in 71 s, f = 87.5462. Structure annealed in 71 s, f = 62.0952. Structure annealed in 71 s, f = 72.9676. Structure annealed in 70 s, f = 60.4080. Structure annealed in 81 s, f = 69.3365. Structure annealed in 64 s, f = 75.3643. Structure annealed in 82 s, f = 86.7395. Structure annealed in 67 s, f = 74.6918. Structure annealed in 72 s, f = 68.7692. Structure annealed in 70 s, f = 70.5055. Structure annealed in 69 s, f = 59.2116. Structure annealed in 71 s, f = 64.3591. Structure annealed in 71 s, f = 63.5977. Structure annealed in 71 s, f = 85.1083. Structure annealed in 81 s, f = 58.7294. Structure annealed in 62 s, f = 81.9735. Structure annealed in 82 s, f = 70.8293. Structure annealed in 69 s, f = 61.5956. Structure annealed in 68 s, f = 67.5687. Structure annealed in 70 s, f = 78.0285. Structure annealed in 69 s, f = 60.9480. Structure annealed in 71 s, f = 76.6227. Structure annealed in 71 s, f = 83.2671. Structure annealed in 66 s, f = 55.1640. Structure annealed in 62 s, f = 59.0123. Structure annealed in 82 s, f = 63.9747. Structure annealed in 85 s, f = 82.7872. Structure annealed in 72 s, f = 73.1103. Structure annealed in 67 s, f = 65.0436. Structure annealed in 71 s, f = 68.5887. Structure annealed in 69 s, f = 61.1725. Structure annealed in 71 s, f = 75.8023. Structure annealed in 69 s, f = 79.2354. Structure annealed in 67 s, f = 94.4802. Structure annealed in 83 s, f = 67.8610. Structure annealed in 63 s, f = 86.5709. Structure annealed in 83 s, f = 79.1305. Structure annealed in 58 s, f = 68.5717. Structure annealed in 72 s, f = 85.7321. Structure annealed in 71 s, f = 65.8745. 100 structures finished in 782 s (7 s/structure). Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 55.16 21 0.0968 1.30 50 47.5 0.42 26 3.4927 15.56 2 56.62 20 0.0979 1.23 52 46.1 0.58 18 3.1751 14.83 3 56.62 19 0.0970 1.24 53 48.7 0.63 21 3.4614 19.62 4 58.34 22 0.1005 1.29 50 45.9 0.46 31 3.6080 16.69 5 58.73 29 0.1008 1.30 44 47.1 0.43 25 3.7322 15.30 6 59.01 22 0.1027 1.29 43 43.9 0.43 25 3.5856 17.96 7 59.21 22 0.1017 1.48 51 47.1 0.62 27 3.3204 14.35 8 60.41 23 0.1032 1.48 52 46.5 0.48 23 3.0992 12.91 9 60.95 28 0.1036 1.28 46 47.4 0.49 24 3.3030 14.97 10 61.16 29 0.1045 1.31 47 45.8 0.58 24 3.4141 15.96 11 61.17 30 0.1033 1.26 54 47.6 0.59 26 3.2068 13.52 12 61.60 26 0.1019 1.49 54 49.5 0.46 32 3.7874 16.58 13 61.86 29 0.1029 1.27 55 49.4 0.63 22 3.3251 19.24 14 61.93 24 0.1017 1.46 52 50.5 0.65 23 3.3877 16.80 15 62.10 26 0.1051 1.47 50 46.7 0.58 20 3.1288 13.52 16 62.36 26 0.1030 1.29 57 50.7 0.45 22 3.3971 14.78 17 62.53 25 0.1046 1.29 48 50.4 0.42 28 3.3648 12.53 18 62.60 27 0.1046 1.22 54 49.8 0.44 21 3.2913 14.39 19 62.79 24 0.1047 1.47 49 48.3 0.47 31 3.8343 18.72 20 62.99 26 0.1045 1.51 49 51.4 0.43 27 3.6184 13.87 Ave 60.41 25 0.1022 1.35 51 48.0 0.51 25 3.4267 15.60 +/- 2.26 3 0.0025 0.10 4 1.9 0.08 4 0.2073 2.02 Min 55.16 19 0.0968 1.22 43 43.9 0.42 18 3.0992 12.53 Max 62.99 30 0.1051 1.51 57 51.4 0.65 32 3.8343 19.62 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: 826 s =================== NOE assignment cycle 4 =================== Library file "/s/src/cyana-2.1/lib/cyana.lib" read, 37 residue types. Sequence file "at5g39720.seq" read, 173 residues. Chemical shift list "at5g39720.prot" read, 1531 chemical shifts. *** WARNING: Assignment of peak 388 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 388. *** WARNING: Assignment of peak 389 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 389. *** WARNING: Inconsistent heavy atom assignment for peak 575. *** WARNING: Assignment of peak 1188 not found in chemical shift list. *** WARNING: Assignment of peak 1328 not found in chemical shift list. *** WARNING: Assignment of peak 1429 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 1429. *** WARNING: Assignment of peak 1430 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 1430. *** WARNING: Assignment of peak 1434 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 1476. *** WARNING: Inconsistent heavy atom assignment for peak 1856. Peak list "n15no.peaks" read, 1774 peaks, 1099 assignments. 1774 of 1774 peaks, 1774 of 1774 assignments selected. Volume of 1774 peaks set. Calibration constant for peak list 1: 6.24E+06 Upper limit set for 1774 peaks. Distance bounds: -2.99 A: 192 10.8% 3.00-3.99 A: 775 43.7% 4.00-4.99 A: 726 40.9% 5.00-5.99 A: 78 4.4% 6.00- A: 0 0.0% All: 1774 100.0% Chemical shift list "at5g39720.prot" read, 1531 chemical shifts. *** WARNING: Assignment of peak 156 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 501. *** WARNING: Inconsistent heavy atom assignment for peak 639. *** WARNING: Assignment of peak 1028 not found in chemical shift list. *** WARNING: Assignment of peak 1047 not found in chemical shift list. *** WARNING: Assignment of peak 1217 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 1336. *** WARNING: Inconsistent heavy atom assignment for peak 1503. *** 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 2186. *** WARNING: Inconsistent heavy atom assignment for peak 2347. *** 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: Inconsistent heavy atom assignment for peak 2653. *** WARNING: Inconsistent heavy atom assignment for peak 2654. *** WARNING: Inconsistent heavy atom assignment for peak 2719. *** WARNING: Inconsistent heavy atom assignment for peak 2720. *** WARNING: Assignment of peak 2749 not found in chemical shift list. *** WARNING: Assignment of peak 2751 not found in chemical shift list. *** WARNING: Assignment of peak 2753 not found in chemical shift list. *** WARNING: Assignment of peak 2754 not found in chemical shift list. *** WARNING: Assignment of peak 2756 not found in chemical shift list. *** WARNING: Assignment of peak 2757 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 2759. *** WARNING: Inconsistent heavy atom assignment for peak 2760. *** WARNING: Inconsistent heavy atom assignment for peak 2761. *** WARNING: Inconsistent heavy atom assignment for peak 2762. *** WARNING: Inconsistent heavy atom assignment for peak 2763. *** WARNING: Inconsistent heavy atom assignment for peak 2764. *** WARNING: Inconsistent heavy atom assignment for peak 2765. *** WARNING: Inconsistent heavy atom assignment for peak 2784. *** WARNING: Inconsistent heavy atom assignment for peak 2785. *** WARNING: Inconsistent heavy atom assignment for peak 2786. *** WARNING: Inconsistent heavy atom assignment for peak 2792. *** WARNING: Inconsistent heavy atom assignment for peak 2793. *** WARNING: Inconsistent heavy atom assignment for peak 2794. *** WARNING: Inconsistent heavy atom assignment for peak 2795. *** WARNING: Inconsistent heavy atom assignment for peak 2930. *** WARNING: Inconsistent heavy atom assignment for peak 3065. *** WARNING: Inconsistent heavy atom assignment for peak 3066. *** WARNING: Inconsistent heavy atom assignment for peak 3067. *** WARNING: Inconsistent heavy atom assignment for peak 3068. *** WARNING: Inconsistent heavy atom assignment for peak 3069. *** WARNING: Inconsistent heavy atom assignment for peak 3070. *** WARNING: Inconsistent heavy atom assignment for peak 3074. *** WARNING: Inconsistent heavy atom assignment for peak 3075. *** WARNING: Inconsistent heavy atom assignment for peak 3166. *** WARNING: Inconsistent heavy atom assignment for peak 3168. *** WARNING: Inconsistent heavy atom assignment for peak 3173. *** WARNING: Inconsistent heavy atom assignment for peak 3176. *** WARNING: Inconsistent heavy atom assignment for peak 3177. *** WARNING: Inconsistent heavy atom assignment for peak 3178. *** WARNING: Inconsistent heavy atom assignment for peak 3179. *** WARNING: Inconsistent heavy atom assignment for peak 3181. *** WARNING: Inconsistent heavy atom assignment for peak 3182. *** WARNING: Inconsistent heavy atom assignment for peak 3183. *** WARNING: Inconsistent heavy atom assignment for peak 3184. *** WARNING: Assignment of peak 3211 not found in chemical shift list. *** WARNING: Assignment of peak 3215 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 3295. *** WARNING: Inconsistent heavy atom assignment for peak 3296. *** WARNING: Inconsistent heavy atom assignment for peak 3297. *** WARNING: Inconsistent heavy atom assignment for peak 3298. *** WARNING: Inconsistent heavy atom assignment for peak 3299. *** WARNING: Inconsistent heavy atom assignment for peak 3300. *** WARNING: Inconsistent heavy atom assignment for peak 3301. *** WARNING: Inconsistent heavy atom assignment for peak 3302. *** WARNING: Inconsistent heavy atom assignment for peak 3303. *** WARNING: Inconsistent heavy atom assignment for peak 3304. *** WARNING: Inconsistent heavy atom assignment for peak 3337. *** WARNING: Inconsistent heavy atom assignment for peak 3338. *** WARNING: Inconsistent heavy atom assignment for peak 3403. *** WARNING: Inconsistent heavy atom assignment for peak 3404. *** WARNING: Inconsistent heavy atom assignment for peak 3405. *** WARNING: Inconsistent heavy atom assignment for peak 3406. *** WARNING: Inconsistent heavy atom assignment for peak 3408. *** WARNING: Inconsistent heavy atom assignment for peak 3409. *** WARNING: Assignment of peak 3430 not found in chemical shift list. *** WARNING: Assignment of peak 3431 not found in chemical shift list. *** WARNING: Assignment of peak 3432 not found in chemical shift list. *** WARNING: Assignment of peak 3433 not found in chemical shift list. *** WARNING: Assignment of peak 3435 not found in chemical shift list. *** WARNING: Assignment of peak 3437 not found in chemical shift list. *** WARNING: Assignment of peak 3438 not found in chemical shift list. *** WARNING: Assignment of peak 3439 not found in chemical shift list. *** WARNING: Assignment of peak 3441 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 3470. *** WARNING: Inconsistent heavy atom assignment for peak 3481. *** WARNING: Assignment of peak 3482 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 3512. *** WARNING: Inconsistent heavy atom assignment for peak 3513. *** WARNING: Inconsistent heavy atom assignment for peak 3514. *** WARNING: Inconsistent heavy atom assignment for peak 3515. *** WARNING: Inconsistent heavy atom assignment for peak 3516. *** WARNING: Inconsistent heavy atom assignment for peak 3517. *** WARNING: Inconsistent heavy atom assignment for peak 3518. *** WARNING: Inconsistent heavy atom assignment for peak 3519. *** WARNING: Inconsistent heavy atom assignment for peak 3520. Peak list "c13no.peaks" read, 2844 peaks, 1202 assignments. 2844 of 4618 peaks, 2844 of 4618 assignments selected. Volume of 2844 peaks set. Calibration constant for peak list 2: 8.81E+06 Upper limit set for 2844 peaks. Distance bounds: -2.99 A: 460 16.2% 3.00-3.99 A: 1133 39.8% 4.00-4.99 A: 1106 38.9% 5.00-5.99 A: 144 5.1% 6.00- A: 0 0.0% All: 2844 100.0% Chemical shift list "at5g39720.prot" read, 1531 chemical shifts. *** WARNING: Assignment of peak 42 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 73. *** 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: Inconsistent heavy atom assignment for peak 508. *** WARNING: Assignment of peak 564 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, 562 peaks, 165 assignments. 562 of 5180 peaks, 562 of 5180 assignments selected. Volume of 562 peaks set. Calibration constant for peak list 3: 3.41E+06 Upper limit set for 562 peaks. Distance bounds: -2.99 A: 65 11.6% 3.00-3.99 A: 240 42.7% 4.00-4.99 A: 245 43.6% 5.00-5.99 A: 11 2.0% 6.00- A: 0 0.0% All: 562 100.0% 5180 of 5180 peaks, 5180 of 5180 assignments selected. 0 of 5180 peaks, 0 of 5180 assignments selected. Assignment of 5180 peaks deleted. 5180 of 5180 peaks, 5180 of 5180 assignments selected. Distance constraint file "cycle3.upl" read, 1720 upper limits, 2017 assignments. PDB coordinate file "cycle3.pdb" read, 20 conformers. Distance constraint file "cycle0.upl" read, 10093 upper limits, 10093 assignments. 3114 upper limits added, 6/40 at lower/upper bound, average 4.06 A. 711 duplicate distance constraints deleted. 687 distance constraints deleted. Distance constraint file "cycle4.upl" written, 1716 upper limits, 1980 assignments. Distance bounds: -2.99 A: 41 2.4% 3.00-3.99 A: 719 41.9% 4.00-4.99 A: 776 45.2% 5.00-5.99 A: 180 10.5% 6.00- A: 0 0.0% All: 1716 100.0% Library file "/s/src/cyana-2.1/lib/cyana.lib" read, 37 residue types. Sequence file "at5g39720.seq" read, 173 residues. Distance constraint file "cycle4.upl" read, 1716 upper limits, 1980 assignments. Angle constraint file "at5g39720.aco" read, 193 constraints for 193 angles. 100 structures selected. 100 random structures created (seed 434726). Structure annealed in 56 s, f = 11.6034. Structure annealed in 69 s, f = 100.234. Structure annealed in 70 s, f = 11.8122. Structure annealed in 66 s, f = 10.8734. Structure annealed in 67 s, f = 20.7823. Structure annealed in 66 s, f = 13.9534. Structure annealed in 66 s, f = 24.0716. Structure annealed in 65 s, f = 8.65009. Structure annealed in 66 s, f = 12.3191. Structure annealed in 55 s, f = 21.5551. Structure annealed in 69 s, f = 70.5783. Structure annealed in 67 s, f = 17.6140. Structure annealed in 68 s, f = 25.4932. Structure annealed in 67 s, f = 18.7296. Structure annealed in 67 s, f = 13.3343. Structure annealed in 68 s, f = 41.2939. Structure annealed in 64 s, f = 12.6768. Structure annealed in 69 s, f = 17.4993. Structure annealed in 54 s, f = 16.1878. Structure annealed in 54 s, f = 24.7916. Structure annealed in 65 s, f = 13.9489. Structure annealed in 68 s, f = 31.6142. Structure annealed in 67 s, f = 9.40797. Structure annealed in 66 s, f = 10.9608. Structure annealed in 66 s, f = 17.3685. Structure annealed in 68 s, f = 10.6066. Structure annealed in 68 s, f = 18.9249. Structure annealed in 66 s, f = 9.68252. Structure annealed in 67 s, f = 11.5053. Structure annealed in 67 s, f = 18.0349. Structure annealed in 72 s, f = 35.3986. Structure annealed in 66 s, f = 15.0695. Structure annealed in 69 s, f = 24.2668. Structure annealed in 68 s, f = 10.1233. Structure annealed in 66 s, f = 15.7474. Structure annealed in 69 s, f = 12.7568. Structure annealed in 55 s, f = 15.6689. Structure annealed in 55 s, f = 15.7536. Structure annealed in 69 s, f = 12.8762. Structure annealed in 68 s, f = 61.9891. Structure annealed in 67 s, f = 12.5936. Structure annealed in 68 s, f = 16.7497. Structure annealed in 74 s, f = 13.9960. Structure annealed in 67 s, f = 15.4968. Structure annealed in 74 s, f = 10.6689. Structure annealed in 66 s, f = 10.1838. Structure annealed in 56 s, f = 14.5489. Structure annealed in 54 s, f = 13.6385. Structure annealed in 67 s, f = 13.9384. Structure annealed in 66 s, f = 12.8932. Structure annealed in 66 s, f = 10.6196. Structure annealed in 66 s, f = 12.0047. Structure annealed in 68 s, f = 15.3901. Structure annealed in 66 s, f = 14.8575. Structure annealed in 79 s, f = 12.9243. Structure annealed in 80 s, f = 17.6771. Structure annealed in 66 s, f = 12.6561. Structure annealed in 66 s, f = 11.8564. Structure annealed in 66 s, f = 14.9631. Structure annealed in 67 s, f = 35.3650. Structure annealed in 69 s, f = 16.6906. Structure annealed in 66 s, f = 29.2449. Structure annealed in 79 s, f = 14.2904. Structure annealed in 80 s, f = 13.1537. Structure annealed in 55 s, f = 14.1396. Structure annealed in 55 s, f = 14.8606. Structure annealed in 68 s, f = 14.8814. Structure annealed in 67 s, f = 9.11260. Structure annealed in 68 s, f = 15.0439. Structure annealed in 66 s, f = 16.7338. Structure annealed in 70 s, f = 25.3650. Structure annealed in 67 s, f = 12.0895. Structure annealed in 83 s, f = 42.3330. Structure annealed in 81 s, f = 12.1483. Structure annealed in 67 s, f = 13.1813. Structure annealed in 71 s, f = 31.3806. Structure annealed in 66 s, f = 11.0326. Structure annealed in 66 s, f = 12.3866. Structure annealed in 70 s, f = 23.0643. Structure annealed in 66 s, f = 6.60895. Structure annealed in 54 s, f = 15.1499. Structure annealed in 56 s, f = 11.4370. Structure annealed in 83 s, f = 30.2554. Structure annealed in 83 s, f = 21.6241. Structure annealed in 68 s, f = 36.6107. Structure annealed in 67 s, f = 12.4673. Structure annealed in 69 s, f = 28.7338. Structure annealed in 69 s, f = 11.6218. Structure annealed in 66 s, f = 12.4848. Structure annealed in 69 s, f = 65.7334. Structure annealed in 55 s, f = 11.3975. Structure annealed in 55 s, f = 31.5661. Structure annealed in 79 s, f = 9.10167. Structure annealed in 70 s, f = 673.780. Structure annealed in 68 s, f = 14.6334. Structure annealed in 81 s, f = 17.6095. Structure annealed in 67 s, f = 20.3927. Structure annealed in 66 s, f = 12.1604. Structure annealed in 67 s, f = 16.8726. Structure annealed in 66 s, f = 10.9574. 100 structures finished in 777 s (7 s/structure). Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 6.61 3 0.0208 0.42 10 15.3 0.48 7 2.0552 17.98 2 8.65 5 0.0238 0.42 18 20.8 0.40 6 1.6514 7.45 3 9.10 7 0.0267 0.52 16 20.5 0.41 5 1.7167 10.27 4 9.11 7 0.0300 1.07 12 18.2 0.41 7 1.9835 15.26 5 9.41 7 0.0309 0.90 14 18.2 0.34 9 2.2263 15.17 6 9.68 6 0.0301 0.89 16 20.2 0.36 5 1.8666 14.90 7 10.12 10 0.0313 0.60 16 19.1 0.32 9 2.3381 11.96 8 10.18 8 0.0286 0.48 20 21.5 0.33 9 2.1855 10.75 9 10.61 9 0.0291 0.56 28 23.3 0.39 7 1.7996 10.40 10 10.62 8 0.0289 0.66 22 23.1 0.40 7 1.9304 12.02 11 10.67 12 0.0316 0.53 17 21.9 0.37 8 2.1866 15.33 12 10.87 9 0.0329 0.90 17 20.1 0.48 5 2.1448 18.63 13 10.96 5 0.0296 0.99 20 22.1 0.38 12 2.3286 15.04 14 10.96 10 0.0312 0.88 20 21.4 0.35 9 2.3251 15.63 15 11.03 10 0.0325 0.86 18 22.5 0.34 9 2.1268 14.86 16 11.40 6 0.0347 1.09 22 21.1 0.37 8 1.9664 14.24 17 11.44 8 0.0314 1.05 15 22.5 0.47 10 2.3939 14.13 18 11.51 6 0.0326 1.03 20 23.0 0.36 8 2.1682 15.10 19 11.60 8 0.0326 0.94 17 22.1 0.49 8 2.2625 17.63 20 11.62 9 0.0329 0.86 21 22.3 0.42 8 1.8957 8.84 Ave 10.31 8 0.0301 0.78 18 21.0 0.39 8 2.0776 13.78 +/- 1.22 2 0.0032 0.23 4 2.0 0.05 2 0.2118 2.96 Min 6.61 3 0.0208 0.42 10 15.3 0.32 5 1.6514 7.45 Max 11.62 12 0.0347 1.09 28 23.3 0.49 12 2.3939 18.63 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: 822 s =================== NOE assignment cycle 5 =================== Library file "/s/src/cyana-2.1/lib/cyana.lib" read, 37 residue types. Sequence file "at5g39720.seq" read, 173 residues. Chemical shift list "at5g39720.prot" read, 1531 chemical shifts. *** WARNING: Assignment of peak 388 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 388. *** WARNING: Assignment of peak 389 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 389. *** WARNING: Inconsistent heavy atom assignment for peak 575. *** WARNING: Assignment of peak 1188 not found in chemical shift list. *** WARNING: Assignment of peak 1328 not found in chemical shift list. *** WARNING: Assignment of peak 1429 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 1429. *** WARNING: Assignment of peak 1430 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 1430. *** WARNING: Assignment of peak 1434 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 1476. *** WARNING: Inconsistent heavy atom assignment for peak 1856. Peak list "n15no.peaks" read, 1774 peaks, 1099 assignments. 1774 of 1774 peaks, 1774 of 1774 assignments selected. Volume of 1774 peaks set. Calibration constant for peak list 1: 6.24E+06 Upper limit set for 1774 peaks. Distance bounds: -2.99 A: 192 10.8% 3.00-3.99 A: 775 43.7% 4.00-4.99 A: 726 40.9% 5.00-5.99 A: 78 4.4% 6.00- A: 0 0.0% All: 1774 100.0% Chemical shift list "at5g39720.prot" read, 1531 chemical shifts. *** WARNING: Assignment of peak 156 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 501. *** WARNING: Inconsistent heavy atom assignment for peak 639. *** WARNING: Assignment of peak 1028 not found in chemical shift list. *** WARNING: Assignment of peak 1047 not found in chemical shift list. *** WARNING: Assignment of peak 1217 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 1336. *** WARNING: Inconsistent heavy atom assignment for peak 1503. *** 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 2186. *** WARNING: Inconsistent heavy atom assignment for peak 2347. *** 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: Inconsistent heavy atom assignment for peak 2653. *** WARNING: Inconsistent heavy atom assignment for peak 2654. *** WARNING: Inconsistent heavy atom assignment for peak 2719. *** WARNING: Inconsistent heavy atom assignment for peak 2720. *** WARNING: Assignment of peak 2749 not found in chemical shift list. *** WARNING: Assignment of peak 2751 not found in chemical shift list. *** WARNING: Assignment of peak 2753 not found in chemical shift list. *** WARNING: Assignment of peak 2754 not found in chemical shift list. *** WARNING: Assignment of peak 2756 not found in chemical shift list. *** WARNING: Assignment of peak 2757 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 2759. *** WARNING: Inconsistent heavy atom assignment for peak 2760. *** WARNING: Inconsistent heavy atom assignment for peak 2761. *** WARNING: Inconsistent heavy atom assignment for peak 2762. *** WARNING: Inconsistent heavy atom assignment for peak 2763. *** WARNING: Inconsistent heavy atom assignment for peak 2764. *** WARNING: Inconsistent heavy atom assignment for peak 2765. *** WARNING: Inconsistent heavy atom assignment for peak 2784. *** WARNING: Inconsistent heavy atom assignment for peak 2785. *** WARNING: Inconsistent heavy atom assignment for peak 2786. *** WARNING: Inconsistent heavy atom assignment for peak 2792. *** WARNING: Inconsistent heavy atom assignment for peak 2793. *** WARNING: Inconsistent heavy atom assignment for peak 2794. *** WARNING: Inconsistent heavy atom assignment for peak 2795. *** WARNING: Inconsistent heavy atom assignment for peak 2930. *** WARNING: Inconsistent heavy atom assignment for peak 3065. *** WARNING: Inconsistent heavy atom assignment for peak 3066. *** WARNING: Inconsistent heavy atom assignment for peak 3067. *** WARNING: Inconsistent heavy atom assignment for peak 3068. *** WARNING: Inconsistent heavy atom assignment for peak 3069. *** WARNING: Inconsistent heavy atom assignment for peak 3070. *** WARNING: Inconsistent heavy atom assignment for peak 3074. *** WARNING: Inconsistent heavy atom assignment for peak 3075. *** WARNING: Inconsistent heavy atom assignment for peak 3166. *** WARNING: Inconsistent heavy atom assignment for peak 3168. *** WARNING: Inconsistent heavy atom assignment for peak 3173. *** WARNING: Inconsistent heavy atom assignment for peak 3176. *** WARNING: Inconsistent heavy atom assignment for peak 3177. *** WARNING: Inconsistent heavy atom assignment for peak 3178. *** WARNING: Inconsistent heavy atom assignment for peak 3179. *** WARNING: Inconsistent heavy atom assignment for peak 3181. *** WARNING: Inconsistent heavy atom assignment for peak 3182. *** WARNING: Inconsistent heavy atom assignment for peak 3183. *** WARNING: Inconsistent heavy atom assignment for peak 3184. *** WARNING: Assignment of peak 3211 not found in chemical shift list. *** WARNING: Assignment of peak 3215 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 3295. *** WARNING: Inconsistent heavy atom assignment for peak 3296. *** WARNING: Inconsistent heavy atom assignment for peak 3297. *** WARNING: Inconsistent heavy atom assignment for peak 3298. *** WARNING: Inconsistent heavy atom assignment for peak 3299. *** WARNING: Inconsistent heavy atom assignment for peak 3300. *** WARNING: Inconsistent heavy atom assignment for peak 3301. *** WARNING: Inconsistent heavy atom assignment for peak 3302. *** WARNING: Inconsistent heavy atom assignment for peak 3303. *** WARNING: Inconsistent heavy atom assignment for peak 3304. *** WARNING: Inconsistent heavy atom assignment for peak 3337. *** WARNING: Inconsistent heavy atom assignment for peak 3338. *** WARNING: Inconsistent heavy atom assignment for peak 3403. *** WARNING: Inconsistent heavy atom assignment for peak 3404. *** WARNING: Inconsistent heavy atom assignment for peak 3405. *** WARNING: Inconsistent heavy atom assignment for peak 3406. *** WARNING: Inconsistent heavy atom assignment for peak 3408. *** WARNING: Inconsistent heavy atom assignment for peak 3409. *** WARNING: Assignment of peak 3430 not found in chemical shift list. *** WARNING: Assignment of peak 3431 not found in chemical shift list. *** WARNING: Assignment of peak 3432 not found in chemical shift list. *** WARNING: Assignment of peak 3433 not found in chemical shift list. *** WARNING: Assignment of peak 3435 not found in chemical shift list. *** WARNING: Assignment of peak 3437 not found in chemical shift list. *** WARNING: Assignment of peak 3438 not found in chemical shift list. *** WARNING: Assignment of peak 3439 not found in chemical shift list. *** WARNING: Assignment of peak 3441 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 3470. *** WARNING: Inconsistent heavy atom assignment for peak 3481. *** WARNING: Assignment of peak 3482 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 3512. *** WARNING: Inconsistent heavy atom assignment for peak 3513. *** WARNING: Inconsistent heavy atom assignment for peak 3514. *** WARNING: Inconsistent heavy atom assignment for peak 3515. *** WARNING: Inconsistent heavy atom assignment for peak 3516. *** WARNING: Inconsistent heavy atom assignment for peak 3517. *** WARNING: Inconsistent heavy atom assignment for peak 3518. *** WARNING: Inconsistent heavy atom assignment for peak 3519. *** WARNING: Inconsistent heavy atom assignment for peak 3520. Peak list "c13no.peaks" read, 2844 peaks, 1202 assignments. 2844 of 4618 peaks, 2844 of 4618 assignments selected. Volume of 2844 peaks set. Calibration constant for peak list 2: 8.81E+06 Upper limit set for 2844 peaks. Distance bounds: -2.99 A: 460 16.2% 3.00-3.99 A: 1133 39.8% 4.00-4.99 A: 1106 38.9% 5.00-5.99 A: 144 5.1% 6.00- A: 0 0.0% All: 2844 100.0% Chemical shift list "at5g39720.prot" read, 1531 chemical shifts. *** WARNING: Assignment of peak 42 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 73. *** 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: Inconsistent heavy atom assignment for peak 508. *** WARNING: Assignment of peak 564 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, 562 peaks, 165 assignments. 562 of 5180 peaks, 562 of 5180 assignments selected. Volume of 562 peaks set. Calibration constant for peak list 3: 3.41E+06 Upper limit set for 562 peaks. Distance bounds: -2.99 A: 65 11.6% 3.00-3.99 A: 240 42.7% 4.00-4.99 A: 245 43.6% 5.00-5.99 A: 11 2.0% 6.00- A: 0 0.0% All: 562 100.0% 5180 of 5180 peaks, 5180 of 5180 assignments selected. 0 of 5180 peaks, 0 of 5180 assignments selected. Assignment of 5180 peaks deleted. 5180 of 5180 peaks, 5180 of 5180 assignments selected. Distance constraint file "cycle4.upl" read, 1716 upper limits, 1980 assignments. PDB coordinate file "cycle4.pdb" read, 20 conformers. Distance constraint file "cycle0.upl" read, 10093 upper limits, 10093 assignments. 3103 upper limits added, 6/74 at lower/upper bound, average 4.08 A. 739 duplicate distance constraints deleted. 679 distance constraints deleted. Distance constraint file "cycle5.upl" written, 1685 upper limits, 1890 assignments. Distance bounds: -2.99 A: 44 2.6% 3.00-3.99 A: 676 40.1% 4.00-4.99 A: 736 43.7% 5.00-5.99 A: 229 13.6% 6.00- A: 0 0.0% All: 1685 100.0% Library file "/s/src/cyana-2.1/lib/cyana.lib" read, 37 residue types. Sequence file "at5g39720.seq" read, 173 residues. Distance constraint file "cycle5.upl" read, 1685 upper limits, 1890 assignments. Angle constraint file "at5g39720.aco" read, 193 constraints for 193 angles. 100 structures selected. 100 random structures created (seed 434726). Structure annealed in 54 s, f = 5.27598. Structure annealed in 67 s, f = 5.32460. Structure annealed in 69 s, f = 8.21440. Structure annealed in 66 s, f = 6.41200. Structure annealed in 64 s, f = 5.81943. Structure annealed in 64 s, f = 3.98524. Structure annealed in 67 s, f = 30.2363. Structure annealed in 65 s, f = 4.98389. Structure annealed in 66 s, f = 35.2904. Structure annealed in 55 s, f = 6.88718. Structure annealed in 67 s, f = 5.63815. Structure annealed in 67 s, f = 10.3366. Structure annealed in 66 s, f = 26.8149. Structure annealed in 62 s, f = 5.71978. Structure annealed in 66 s, f = 9.53794. Structure annealed in 66 s, f = 6.52738. Structure annealed in 66 s, f = 8.01977. Structure annealed in 66 s, f = 5.39986. Structure annealed in 53 s, f = 7.70499. Structure annealed in 55 s, f = 5.17309. Structure annealed in 67 s, f = 6.95498. Structure annealed in 65 s, f = 9.26432. Structure annealed in 65 s, f = 5.29124. Structure annealed in 70 s, f = 32.1498. Structure annealed in 67 s, f = 77.4315. Structure annealed in 65 s, f = 12.1408. Structure annealed in 65 s, f = 8.74624. Structure annealed in 67 s, f = 7.58532. Structure annealed in 66 s, f = 10.2968. Structure annealed in 66 s, f = 7.76936. Structure annealed in 68 s, f = 32.9483. Structure annealed in 71 s, f = 23.2805. Structure annealed in 66 s, f = 9.52358. Structure annealed in 65 s, f = 5.17094. Structure annealed in 67 s, f = 3.66457. Structure annealed in 67 s, f = 14.8372. Structure annealed in 56 s, f = 5.53300. Structure annealed in 53 s, f = 18.6784. Structure annealed in 64 s, f = 7.18619. Structure annealed in 62 s, f = 5.99635. Structure annealed in 62 s, f = 7.74511. Structure annealed in 68 s, f = 17.0265. Structure annealed in 66 s, f = 5.97410. Structure annealed in 67 s, f = 17.1706. Structure annealed in 71 s, f = 10.6644. Structure annealed in 71 s, f = 9.49575. Structure annealed in 53 s, f = 5.38537. Structure annealed in 57 s, f = 70.6279. Structure annealed in 67 s, f = 10.3840. Structure annealed in 66 s, f = 6.55508. Structure annealed in 67 s, f = 10.4213. Structure annealed in 68 s, f = 8.21378. Structure annealed in 68 s, f = 61.7403. Structure annealed in 68 s, f = 13.1141. Structure annealed in 77 s, f = 5.34535. Structure annealed in 77 s, f = 9.48243. Structure annealed in 65 s, f = 4.82242. Structure annealed in 65 s, f = 8.18198. Structure annealed in 66 s, f = 6.09722. Structure annealed in 66 s, f = 4.61804. Structure annealed in 67 s, f = 29.1842. Structure annealed in 68 s, f = 8.95896. Structure annealed in 77 s, f = 10.2774. Structure annealed in 78 s, f = 8.14983. Structure annealed in 54 s, f = 11.0460. Structure annealed in 55 s, f = 7.53671. Structure annealed in 65 s, f = 5.60741. Structure annealed in 66 s, f = 4.94657. Structure annealed in 66 s, f = 12.6442. Structure annealed in 66 s, f = 13.0617. Structure annealed in 66 s, f = 10.0290. Structure annealed in 70 s, f = 11.0565. Structure annealed in 78 s, f = 4.73862. Structure annealed in 79 s, f = 7.66024. Structure annealed in 67 s, f = 5.75044. Structure annealed in 65 s, f = 7.22388. Structure annealed in 66 s, f = 22.2835. Structure annealed in 66 s, f = 7.13138. Structure annealed in 68 s, f = 6.98923. Structure annealed in 57 s, f = 4.23370. Structure annealed in 67 s, f = 12.0846. Structure annealed in 51 s, f = 9.81221. Structure annealed in 83 s, f = 9.68080. Structure annealed in 84 s, f = 47.0191. Structure annealed in 66 s, f = 4.86179. Structure annealed in 65 s, f = 5.30582. Structure annealed in 65 s, f = 3.99791. Structure annealed in 66 s, f = 4.97206. Structure annealed in 64 s, f = 4.61268. Structure annealed in 67 s, f = 4.81355. Structure annealed in 53 s, f = 4.11480. Structure annealed in 55 s, f = 5.61655. Structure annealed in 66 s, f = 9.05354. Structure annealed in 62 s, f = 5.35131. Structure annealed in 80 s, f = 7.68843. Structure annealed in 65 s, f = 9.10118. Structure annealed in 81 s, f = 7.14859. Structure annealed in 67 s, f = 49.9677. Structure annealed in 63 s, f = 5.11521. Structure annealed in 61 s, f = 9.29062. 100 structures finished in 768 s (7 s/structure). Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 3.66 11 0.0112 0.29 8 10.8 0.36 1 1.3487 13.11 2 3.99 20 0.0143 0.31 8 13.4 0.30 2 1.1868 6.74 3 4.00 10 0.0117 0.41 11 12.1 0.33 1 1.3384 14.42 4 4.11 16 0.0142 0.35 9 11.8 0.33 2 1.5972 16.56 5 4.23 16 0.0141 0.34 9 12.2 0.32 5 1.5522 15.17 6 4.61 17 0.0124 0.32 12 13.6 0.32 3 1.6733 17.01 7 4.62 30 0.0186 0.43 8 12.7 0.32 4 1.5288 9.45 8 4.74 15 0.0149 0.43 16 13.2 0.33 1 0.7364 5.17 9 4.81 21 0.0173 0.44 10 13.9 0.36 3 1.0930 6.74 10 4.82 31 0.0184 0.33 11 13.0 0.36 6 1.4232 7.49 11 4.86 18 0.0175 0.45 13 13.6 0.33 0 1.0521 4.66 12 4.95 28 0.0204 0.38 10 13.8 0.31 0 0.9924 3.99 13 4.97 26 0.0191 0.47 10 12.1 0.34 4 1.0814 7.17 14 4.98 19 0.0171 0.44 12 12.1 0.30 5 1.8959 15.66 15 5.12 27 0.0216 0.46 8 11.4 0.33 4 1.4183 8.40 16 5.17 22 0.0176 0.37 8 14.1 0.33 2 1.5960 16.20 17 5.17 19 0.0158 0.36 11 15.6 0.33 3 1.4993 14.48 18 5.28 36 0.0220 0.38 12 14.0 0.32 1 1.1063 6.14 19 5.29 11 0.0112 0.25 14 15.1 0.46 2 1.4942 14.70 20 5.31 29 0.0200 0.44 11 11.6 0.32 9 1.7658 9.49 Ave 4.73 21 0.0165 0.38 11 13.0 0.34 3 1.3690 10.64 +/- 0.48 7 0.0033 0.06 2 1.2 0.03 2 0.2858 4.44 Min 3.66 10 0.0112 0.25 8 10.8 0.30 0 0.7364 3.99 Max 5.31 36 0.0220 0.47 16 15.6 0.46 9 1.8959 17.01 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: 813 s =================== NOE assignment cycle 6 =================== Library file "/s/src/cyana-2.1/lib/cyana.lib" read, 37 residue types. Sequence file "at5g39720.seq" read, 173 residues. Chemical shift list "at5g39720.prot" read, 1531 chemical shifts. *** WARNING: Assignment of peak 388 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 388. *** WARNING: Assignment of peak 389 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 389. *** WARNING: Inconsistent heavy atom assignment for peak 575. *** WARNING: Assignment of peak 1188 not found in chemical shift list. *** WARNING: Assignment of peak 1328 not found in chemical shift list. *** WARNING: Assignment of peak 1429 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 1429. *** WARNING: Assignment of peak 1430 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 1430. *** WARNING: Assignment of peak 1434 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 1476. *** WARNING: Inconsistent heavy atom assignment for peak 1856. Peak list "n15no.peaks" read, 1774 peaks, 1099 assignments. 1774 of 1774 peaks, 1774 of 1774 assignments selected. Volume of 1774 peaks set. Calibration constant for peak list 1: 6.24E+06 Upper limit set for 1774 peaks. Distance bounds: -2.99 A: 192 10.8% 3.00-3.99 A: 775 43.7% 4.00-4.99 A: 726 40.9% 5.00-5.99 A: 78 4.4% 6.00- A: 0 0.0% All: 1774 100.0% Chemical shift list "at5g39720.prot" read, 1531 chemical shifts. *** WARNING: Assignment of peak 156 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 501. *** WARNING: Inconsistent heavy atom assignment for peak 639. *** WARNING: Assignment of peak 1028 not found in chemical shift list. *** WARNING: Assignment of peak 1047 not found in chemical shift list. *** WARNING: Assignment of peak 1217 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 1336. *** WARNING: Inconsistent heavy atom assignment for peak 1503. *** 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 2186. *** WARNING: Inconsistent heavy atom assignment for peak 2347. *** 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: Inconsistent heavy atom assignment for peak 2653. *** WARNING: Inconsistent heavy atom assignment for peak 2654. *** WARNING: Inconsistent heavy atom assignment for peak 2719. *** WARNING: Inconsistent heavy atom assignment for peak 2720. *** WARNING: Assignment of peak 2749 not found in chemical shift list. *** WARNING: Assignment of peak 2751 not found in chemical shift list. *** WARNING: Assignment of peak 2753 not found in chemical shift list. *** WARNING: Assignment of peak 2754 not found in chemical shift list. *** WARNING: Assignment of peak 2756 not found in chemical shift list. *** WARNING: Assignment of peak 2757 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 2759. *** WARNING: Inconsistent heavy atom assignment for peak 2760. *** WARNING: Inconsistent heavy atom assignment for peak 2761. *** WARNING: Inconsistent heavy atom assignment for peak 2762. *** WARNING: Inconsistent heavy atom assignment for peak 2763. *** WARNING: Inconsistent heavy atom assignment for peak 2764. *** WARNING: Inconsistent heavy atom assignment for peak 2765. *** WARNING: Inconsistent heavy atom assignment for peak 2784. *** WARNING: Inconsistent heavy atom assignment for peak 2785. *** WARNING: Inconsistent heavy atom assignment for peak 2786. *** WARNING: Inconsistent heavy atom assignment for peak 2792. *** WARNING: Inconsistent heavy atom assignment for peak 2793. *** WARNING: Inconsistent heavy atom assignment for peak 2794. *** WARNING: Inconsistent heavy atom assignment for peak 2795. *** WARNING: Inconsistent heavy atom assignment for peak 2930. *** WARNING: Inconsistent heavy atom assignment for peak 3065. *** WARNING: Inconsistent heavy atom assignment for peak 3066. *** WARNING: Inconsistent heavy atom assignment for peak 3067. *** WARNING: Inconsistent heavy atom assignment for peak 3068. *** WARNING: Inconsistent heavy atom assignment for peak 3069. *** WARNING: Inconsistent heavy atom assignment for peak 3070. *** WARNING: Inconsistent heavy atom assignment for peak 3074. *** WARNING: Inconsistent heavy atom assignment for peak 3075. *** WARNING: Inconsistent heavy atom assignment for peak 3166. *** WARNING: Inconsistent heavy atom assignment for peak 3168. *** WARNING: Inconsistent heavy atom assignment for peak 3173. *** WARNING: Inconsistent heavy atom assignment for peak 3176. *** WARNING: Inconsistent heavy atom assignment for peak 3177. *** WARNING: Inconsistent heavy atom assignment for peak 3178. *** WARNING: Inconsistent heavy atom assignment for peak 3179. *** WARNING: Inconsistent heavy atom assignment for peak 3181. *** WARNING: Inconsistent heavy atom assignment for peak 3182. *** WARNING: Inconsistent heavy atom assignment for peak 3183. *** WARNING: Inconsistent heavy atom assignment for peak 3184. *** WARNING: Assignment of peak 3211 not found in chemical shift list. *** WARNING: Assignment of peak 3215 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 3295. *** WARNING: Inconsistent heavy atom assignment for peak 3296. *** WARNING: Inconsistent heavy atom assignment for peak 3297. *** WARNING: Inconsistent heavy atom assignment for peak 3298. *** WARNING: Inconsistent heavy atom assignment for peak 3299. *** WARNING: Inconsistent heavy atom assignment for peak 3300. *** WARNING: Inconsistent heavy atom assignment for peak 3301. *** WARNING: Inconsistent heavy atom assignment for peak 3302. *** WARNING: Inconsistent heavy atom assignment for peak 3303. *** WARNING: Inconsistent heavy atom assignment for peak 3304. *** WARNING: Inconsistent heavy atom assignment for peak 3337. *** WARNING: Inconsistent heavy atom assignment for peak 3338. *** WARNING: Inconsistent heavy atom assignment for peak 3403. *** WARNING: Inconsistent heavy atom assignment for peak 3404. *** WARNING: Inconsistent heavy atom assignment for peak 3405. *** WARNING: Inconsistent heavy atom assignment for peak 3406. *** WARNING: Inconsistent heavy atom assignment for peak 3408. *** WARNING: Inconsistent heavy atom assignment for peak 3409. *** WARNING: Assignment of peak 3430 not found in chemical shift list. *** WARNING: Assignment of peak 3431 not found in chemical shift list. *** WARNING: Assignment of peak 3432 not found in chemical shift list. *** WARNING: Assignment of peak 3433 not found in chemical shift list. *** WARNING: Assignment of peak 3435 not found in chemical shift list. *** WARNING: Assignment of peak 3437 not found in chemical shift list. *** WARNING: Assignment of peak 3438 not found in chemical shift list. *** WARNING: Assignment of peak 3439 not found in chemical shift list. *** WARNING: Assignment of peak 3441 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 3470. *** WARNING: Inconsistent heavy atom assignment for peak 3481. *** WARNING: Assignment of peak 3482 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 3512. *** WARNING: Inconsistent heavy atom assignment for peak 3513. *** WARNING: Inconsistent heavy atom assignment for peak 3514. *** WARNING: Inconsistent heavy atom assignment for peak 3515. *** WARNING: Inconsistent heavy atom assignment for peak 3516. *** WARNING: Inconsistent heavy atom assignment for peak 3517. *** WARNING: Inconsistent heavy atom assignment for peak 3518. *** WARNING: Inconsistent heavy atom assignment for peak 3519. *** WARNING: Inconsistent heavy atom assignment for peak 3520. Peak list "c13no.peaks" read, 2844 peaks, 1202 assignments. 2844 of 4618 peaks, 2844 of 4618 assignments selected. Volume of 2844 peaks set. Calibration constant for peak list 2: 8.81E+06 Upper limit set for 2844 peaks. Distance bounds: -2.99 A: 460 16.2% 3.00-3.99 A: 1133 39.8% 4.00-4.99 A: 1106 38.9% 5.00-5.99 A: 144 5.1% 6.00- A: 0 0.0% All: 2844 100.0% Chemical shift list "at5g39720.prot" read, 1531 chemical shifts. *** WARNING: Assignment of peak 42 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 73. *** 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: Inconsistent heavy atom assignment for peak 508. *** WARNING: Assignment of peak 564 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, 562 peaks, 165 assignments. 562 of 5180 peaks, 562 of 5180 assignments selected. Volume of 562 peaks set. Calibration constant for peak list 3: 3.41E+06 Upper limit set for 562 peaks. Distance bounds: -2.99 A: 65 11.6% 3.00-3.99 A: 240 42.7% 4.00-4.99 A: 245 43.6% 5.00-5.99 A: 11 2.0% 6.00- A: 0 0.0% All: 562 100.0% 5180 of 5180 peaks, 5180 of 5180 assignments selected. 0 of 5180 peaks, 0 of 5180 assignments selected. Assignment of 5180 peaks deleted. 5180 of 5180 peaks, 5180 of 5180 assignments selected. Distance constraint file "cycle5.upl" read, 1685 upper limits, 1890 assignments. PDB coordinate file "cycle5.pdb" read, 20 conformers. Distance constraint file "cycle0.upl" read, 10093 upper limits, 10093 assignments. 3088 upper limits added, 6/91 at lower/upper bound, average 4.09 A. 760 duplicate distance constraints deleted. 668 distance constraints deleted. Distance constraint file "cycle6.upl" written, 1660 upper limits, 1828 assignments. Distance bounds: -2.99 A: 46 2.8% 3.00-3.99 A: 666 40.1% 4.00-4.99 A: 707 42.6% 5.00-5.99 A: 241 14.5% 6.00- A: 0 0.0% All: 1660 100.0% Library file "/s/src/cyana-2.1/lib/cyana.lib" read, 37 residue types. Sequence file "at5g39720.seq" read, 173 residues. Distance constraint file "cycle6.upl" read, 1660 upper limits, 1828 assignments. Angle constraint file "at5g39720.aco" read, 193 constraints for 193 angles. 100 structures selected. 100 random structures created (seed 434726). Structure annealed in 58 s, f = 9.47716. Structure annealed in 62 s, f = 10.7007. Structure annealed in 67 s, f = 6.56516. Structure annealed in 66 s, f = 6.36929. Structure annealed in 64 s, f = 5.39589. Structure annealed in 68 s, f = 23.2997. Structure annealed in 66 s, f = 6.36512. Structure annealed in 67 s, f = 8.79842. Structure annealed in 65 s, f = 5.70115. Structure annealed in 58 s, f = 3.74543. Structure annealed in 57 s, f = 6.93404. Structure annealed in 64 s, f = 9.25196. Structure annealed in 63 s, f = 7.48885. Structure annealed in 68 s, f = 46.3766. Structure annealed in 67 s, f = 38.9580. Structure annealed in 73 s, f = 580.706. Structure annealed in 68 s, f = 56.1559. Structure annealed in 65 s, f = 4.05806. Structure annealed in 66 s, f = 3.73260. Structure annealed in 63 s, f = 144.857. Structure annealed in 67 s, f = 7.96901. Structure annealed in 64 s, f = 5.29050. Structure annealed in 65 s, f = 5.62891. Structure annealed in 64 s, f = 8.42903. Structure annealed in 66 s, f = 7.81729. Structure annealed in 65 s, f = 8.98944. Structure annealed in 65 s, f = 3.75688. Structure annealed in 66 s, f = 3.19681. Structure annealed in 56 s, f = 13.1076. Structure annealed in 67 s, f = 7.80428. Structure annealed in 67 s, f = 10.2955. Structure annealed in 64 s, f = 4.05296. Structure annealed in 68 s, f = 3.84187. Structure annealed in 66 s, f = 7.88446. Structure annealed in 65 s, f = 7.73657. Structure annealed in 66 s, f = 3.97688. Structure annealed in 67 s, f = 8.28421. Structure annealed in 58 s, f = 5.99978. Structure annealed in 59 s, f = 9.56863. Structure annealed in 66 s, f = 33.2195. Structure annealed in 66 s, f = 4.35693. Structure annealed in 66 s, f = 4.72036. Structure annealed in 67 s, f = 21.0416. Structure annealed in 68 s, f = 9.03938. Structure annealed in 65 s, f = 18.3538. Structure annealed in 66 s, f = 7.67495. Structure annealed in 72 s, f = 22.1245. Structure annealed in 54 s, f = 13.6036. Structure annealed in 54 s, f = 4.54281. Structure annealed in 65 s, f = 5.02285. Structure annealed in 73 s, f = 508.367. Structure annealed in 65 s, f = 7.64772. Structure annealed in 65 s, f = 5.65529. Structure annealed in 66 s, f = 7.76227. Structure annealed in 65 s, f = 6.28020. Structure annealed in 75 s, f = 7.92448. Structure annealed in 76 s, f = 7.20279. Structure annealed in 66 s, f = 12.3872. Structure annealed in 65 s, f = 15.2172. Structure annealed in 66 s, f = 3.28231. Structure annealed in 65 s, f = 8.78786. Structure annealed in 67 s, f = 24.4804. Structure annealed in 66 s, f = 11.0670. Structure annealed in 80 s, f = 47.0816. Structure annealed in 53 s, f = 17.2739. Structure annealed in 78 s, f = 6.04935. Structure annealed in 54 s, f = 8.64392. Structure annealed in 67 s, f = 7.54983. Structure annealed in 66 s, f = 26.9489. Structure annealed in 64 s, f = 4.16857. Structure annealed in 65 s, f = 12.2946. Structure annealed in 67 s, f = 5.72305. Structure annealed in 67 s, f = 4.74154. Structure annealed in 82 s, f = 11.7941. Structure annealed in 80 s, f = 10.8380. Structure annealed in 50 s, f = 9.56925. Structure annealed in 65 s, f = 4.15954. Structure annealed in 64 s, f = 3.47118. Structure annealed in 65 s, f = 3.77485. Structure annealed in 66 s, f = 7.42255. Structure annealed in 65 s, f = 3.23355. Structure annealed in 65 s, f = 4.92384. Structure annealed in 53 s, f = 6.55452. Structure annealed in 79 s, f = 3.54700. Structure annealed in 82 s, f = 47.2337. Structure annealed in 65 s, f = 5.51643. Structure annealed in 66 s, f = 7.79885. Structure annealed in 67 s, f = 8.45630. Structure annealed in 68 s, f = 16.6945. Structure annealed in 65 s, f = 5.26536. Structure annealed in 66 s, f = 9.22334. Structure annealed in 53 s, f = 6.62467. Structure annealed in 55 s, f = 5.34538. Structure annealed in 79 s, f = 12.2358. Structure annealed in 64 s, f = 7.23748. Structure annealed in 65 s, f = 5.60958. Structure annealed in 56 s, f = 41.6456. Structure annealed in 66 s, f = 12.7493. Structure annealed in 82 s, f = 6.51365. Structure annealed in 64 s, f = 3.37687. 100 structures finished in 752 s (7 s/structure). Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 3.20 10 0.0096 0.24 8 10.8 0.30 2 1.4331 14.38 2 3.23 12 0.0155 0.71 9 9.3 0.33 0 0.7261 4.95 3 3.28 15 0.0168 0.44 7 8.7 0.32 1 0.9902 5.66 4 3.38 10 0.0104 0.23 9 9.6 0.33 1 1.3972 15.52 5 3.47 16 0.0146 0.36 8 10.7 0.30 1 1.0176 6.40 6 3.55 8 0.0095 0.29 12 10.4 0.31 1 1.2845 14.92 7 3.73 14 0.0147 0.38 7 10.9 0.31 1 1.2742 13.98 8 3.75 7 0.0082 0.15 15 11.2 0.30 4 1.6020 16.15 9 3.76 20 0.0189 0.55 6 9.2 0.31 3 1.2712 9.87 10 3.77 14 0.0132 0.29 9 11.7 0.30 2 1.3669 14.47 11 3.84 19 0.0179 0.51 6 10.9 0.30 4 1.2500 5.89 12 3.98 9 0.0097 0.23 11 10.4 0.37 2 1.5150 16.91 13 4.05 19 0.0168 0.36 6 11.3 0.37 6 1.4612 10.85 14 4.06 15 0.0146 0.38 10 12.4 0.33 5 1.3178 7.29 15 4.16 18 0.0216 0.57 6 9.3 0.28 3 1.2739 9.46 16 4.17 13 0.0211 0.82 7 10.7 0.31 0 0.7060 3.83 17 4.36 18 0.0151 0.39 11 13.8 0.30 2 1.3063 6.46 18 4.54 27 0.0209 0.59 9 10.6 0.29 3 1.4190 11.72 19 4.72 20 0.0237 0.89 7 10.7 0.33 3 1.2615 7.22 20 4.74 29 0.0204 0.63 7 11.7 0.32 6 1.4108 10.35 Ave 3.89 16 0.0157 0.45 9 10.7 0.32 3 1.2642 10.31 +/- 0.46 6 0.0045 0.20 2 1.2 0.02 2 0.2303 4.11 Min 3.20 7 0.0082 0.15 6 8.7 0.28 0 0.7060 3.83 Max 4.74 29 0.0237 0.89 15 13.8 0.37 6 1.6020 16.91 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: 796 s =================== NOE assignment cycle 7 =================== Library file "/s/src/cyana-2.1/lib/cyana.lib" read, 37 residue types. Sequence file "at5g39720.seq" read, 173 residues. Chemical shift list "at5g39720.prot" read, 1531 chemical shifts. *** WARNING: Assignment of peak 388 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 388. *** WARNING: Assignment of peak 389 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 389. *** WARNING: Inconsistent heavy atom assignment for peak 575. *** WARNING: Assignment of peak 1188 not found in chemical shift list. *** WARNING: Assignment of peak 1328 not found in chemical shift list. *** WARNING: Assignment of peak 1429 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 1429. *** WARNING: Assignment of peak 1430 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 1430. *** WARNING: Assignment of peak 1434 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 1476. *** WARNING: Inconsistent heavy atom assignment for peak 1856. Peak list "n15no.peaks" read, 1774 peaks, 1099 assignments. 1774 of 1774 peaks, 1774 of 1774 assignments selected. Volume of 1774 peaks set. Calibration constant for peak list 1: 6.24E+06 Upper limit set for 1774 peaks. Distance bounds: -2.99 A: 192 10.8% 3.00-3.99 A: 775 43.7% 4.00-4.99 A: 726 40.9% 5.00-5.99 A: 78 4.4% 6.00- A: 0 0.0% All: 1774 100.0% Chemical shift list "at5g39720.prot" read, 1531 chemical shifts. *** WARNING: Assignment of peak 156 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 501. *** WARNING: Inconsistent heavy atom assignment for peak 639. *** WARNING: Assignment of peak 1028 not found in chemical shift list. *** WARNING: Assignment of peak 1047 not found in chemical shift list. *** WARNING: Assignment of peak 1217 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 1336. *** WARNING: Inconsistent heavy atom assignment for peak 1503. *** 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 2186. *** WARNING: Inconsistent heavy atom assignment for peak 2347. *** 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: Inconsistent heavy atom assignment for peak 2653. *** WARNING: Inconsistent heavy atom assignment for peak 2654. *** WARNING: Inconsistent heavy atom assignment for peak 2719. *** WARNING: Inconsistent heavy atom assignment for peak 2720. *** WARNING: Assignment of peak 2749 not found in chemical shift list. *** WARNING: Assignment of peak 2751 not found in chemical shift list. *** WARNING: Assignment of peak 2753 not found in chemical shift list. *** WARNING: Assignment of peak 2754 not found in chemical shift list. *** WARNING: Assignment of peak 2756 not found in chemical shift list. *** WARNING: Assignment of peak 2757 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 2759. *** WARNING: Inconsistent heavy atom assignment for peak 2760. *** WARNING: Inconsistent heavy atom assignment for peak 2761. *** WARNING: Inconsistent heavy atom assignment for peak 2762. *** WARNING: Inconsistent heavy atom assignment for peak 2763. *** WARNING: Inconsistent heavy atom assignment for peak 2764. *** WARNING: Inconsistent heavy atom assignment for peak 2765. *** WARNING: Inconsistent heavy atom assignment for peak 2784. *** WARNING: Inconsistent heavy atom assignment for peak 2785. *** WARNING: Inconsistent heavy atom assignment for peak 2786. *** WARNING: Inconsistent heavy atom assignment for peak 2792. *** WARNING: Inconsistent heavy atom assignment for peak 2793. *** WARNING: Inconsistent heavy atom assignment for peak 2794. *** WARNING: Inconsistent heavy atom assignment for peak 2795. *** WARNING: Inconsistent heavy atom assignment for peak 2930. *** WARNING: Inconsistent heavy atom assignment for peak 3065. *** WARNING: Inconsistent heavy atom assignment for peak 3066. *** WARNING: Inconsistent heavy atom assignment for peak 3067. *** WARNING: Inconsistent heavy atom assignment for peak 3068. *** WARNING: Inconsistent heavy atom assignment for peak 3069. *** WARNING: Inconsistent heavy atom assignment for peak 3070. *** WARNING: Inconsistent heavy atom assignment for peak 3074. *** WARNING: Inconsistent heavy atom assignment for peak 3075. *** WARNING: Inconsistent heavy atom assignment for peak 3166. *** WARNING: Inconsistent heavy atom assignment for peak 3168. *** WARNING: Inconsistent heavy atom assignment for peak 3173. *** WARNING: Inconsistent heavy atom assignment for peak 3176. *** WARNING: Inconsistent heavy atom assignment for peak 3177. *** WARNING: Inconsistent heavy atom assignment for peak 3178. *** WARNING: Inconsistent heavy atom assignment for peak 3179. *** WARNING: Inconsistent heavy atom assignment for peak 3181. *** WARNING: Inconsistent heavy atom assignment for peak 3182. *** WARNING: Inconsistent heavy atom assignment for peak 3183. *** WARNING: Inconsistent heavy atom assignment for peak 3184. *** WARNING: Assignment of peak 3211 not found in chemical shift list. *** WARNING: Assignment of peak 3215 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 3295. *** WARNING: Inconsistent heavy atom assignment for peak 3296. *** WARNING: Inconsistent heavy atom assignment for peak 3297. *** WARNING: Inconsistent heavy atom assignment for peak 3298. *** WARNING: Inconsistent heavy atom assignment for peak 3299. *** WARNING: Inconsistent heavy atom assignment for peak 3300. *** WARNING: Inconsistent heavy atom assignment for peak 3301. *** WARNING: Inconsistent heavy atom assignment for peak 3302. *** WARNING: Inconsistent heavy atom assignment for peak 3303. *** WARNING: Inconsistent heavy atom assignment for peak 3304. *** WARNING: Inconsistent heavy atom assignment for peak 3337. *** WARNING: Inconsistent heavy atom assignment for peak 3338. *** WARNING: Inconsistent heavy atom assignment for peak 3403. *** WARNING: Inconsistent heavy atom assignment for peak 3404. *** WARNING: Inconsistent heavy atom assignment for peak 3405. *** WARNING: Inconsistent heavy atom assignment for peak 3406. *** WARNING: Inconsistent heavy atom assignment for peak 3408. *** WARNING: Inconsistent heavy atom assignment for peak 3409. *** WARNING: Assignment of peak 3430 not found in chemical shift list. *** WARNING: Assignment of peak 3431 not found in chemical shift list. *** WARNING: Assignment of peak 3432 not found in chemical shift list. *** WARNING: Assignment of peak 3433 not found in chemical shift list. *** WARNING: Assignment of peak 3435 not found in chemical shift list. *** WARNING: Assignment of peak 3437 not found in chemical shift list. *** WARNING: Assignment of peak 3438 not found in chemical shift list. *** WARNING: Assignment of peak 3439 not found in chemical shift list. *** WARNING: Assignment of peak 3441 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 3470. *** WARNING: Inconsistent heavy atom assignment for peak 3481. *** WARNING: Assignment of peak 3482 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 3512. *** WARNING: Inconsistent heavy atom assignment for peak 3513. *** WARNING: Inconsistent heavy atom assignment for peak 3514. *** WARNING: Inconsistent heavy atom assignment for peak 3515. *** WARNING: Inconsistent heavy atom assignment for peak 3516. *** WARNING: Inconsistent heavy atom assignment for peak 3517. *** WARNING: Inconsistent heavy atom assignment for peak 3518. *** WARNING: Inconsistent heavy atom assignment for peak 3519. *** WARNING: Inconsistent heavy atom assignment for peak 3520. Peak list "c13no.peaks" read, 2844 peaks, 1202 assignments. 2844 of 4618 peaks, 2844 of 4618 assignments selected. Volume of 2844 peaks set. Calibration constant for peak list 2: 8.81E+06 Upper limit set for 2844 peaks. Distance bounds: -2.99 A: 460 16.2% 3.00-3.99 A: 1133 39.8% 4.00-4.99 A: 1106 38.9% 5.00-5.99 A: 144 5.1% 6.00- A: 0 0.0% All: 2844 100.0% Chemical shift list "at5g39720.prot" read, 1531 chemical shifts. *** WARNING: Assignment of peak 42 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 73. *** 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: Inconsistent heavy atom assignment for peak 508. *** WARNING: Assignment of peak 564 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, 562 peaks, 165 assignments. 562 of 5180 peaks, 562 of 5180 assignments selected. Volume of 562 peaks set. Calibration constant for peak list 3: 3.41E+06 Upper limit set for 562 peaks. Distance bounds: -2.99 A: 65 11.6% 3.00-3.99 A: 240 42.7% 4.00-4.99 A: 245 43.6% 5.00-5.99 A: 11 2.0% 6.00- A: 0 0.0% All: 562 100.0% 5180 of 5180 peaks, 5180 of 5180 assignments selected. 0 of 5180 peaks, 0 of 5180 assignments selected. Assignment of 5180 peaks deleted. 5180 of 5180 peaks, 5180 of 5180 assignments selected. Distance constraint file "cycle6.upl" read, 1660 upper limits, 1828 assignments. PDB coordinate file "cycle6.pdb" read, 20 conformers. Distance constraint file "cycle0.upl" read, 10093 upper limits, 10093 assignments. 1774 of 5180 peaks, 1866 of 5550 assignments selected. Peak list "n15no-cycle7.peaks" written, 1774 peaks, 1373 assignments. Peak list "n15no-cycle7-ref.peaks" written, 1774 peaks, 1099 assignments. 2844 of 5180 peaks, 3116 of 5550 assignments selected. Peak list "c13no-cycle7.peaks" written, 2844 peaks, 2380 assignments. Peak list "c13no-cycle7-ref.peaks" written, 2844 peaks, 1202 assignments. 562 of 5180 peaks, 568 of 5550 assignments selected. Peak list "c13ar-cycle7.peaks" written, 562 peaks, 208 assignments. Peak list "c13ar-cycle7-ref.peaks" written, 562 peaks, 165 assignments. 3073 upper limits added, 7/102 at lower/upper bound, average 4.09 A. 763 duplicate distance constraints deleted. 214 ambiguous distance constraints replaced by 365 unambiguous ones. 788 distance constraints deleted. Distance constraint file "cycle7.upl" written, 1673 upper limits, 1673 assignments. Distance bounds: -2.99 A: 41 2.5% 3.00-3.99 A: 652 39.0% 4.00-4.99 A: 696 41.6% 5.00-5.99 A: 284 17.0% 6.00- A: 0 0.0% All: 1673 100.0% Library file "/s/src/cyana-2.1/lib/cyana.lib" read, 37 residue types. Sequence file "at5g39720.seq" read, 173 residues. Distance constraint file "cycle7.upl" read, 1673 upper limits, 1673 assignments. Angle constraint file "at5g39720.aco" read, 193 constraints for 193 angles. 100 structures selected. 100 random structures created (seed 434726). Structure annealed in 57 s, f = 5.15368. Structure annealed in 64 s, f = 9.33156. Structure annealed in 64 s, f = 4.33095. Structure annealed in 70 s, f = 33.2486. Structure annealed in 64 s, f = 11.5977. Structure annealed in 61 s, f = 24.1378. Structure annealed in 64 s, f = 5.64711. Structure annealed in 62 s, f = 7.19987. Structure annealed in 66 s, f = 27.8255. Structure annealed in 59 s, f = 6.42485. Structure annealed in 63 s, f = 3.98406. Structure annealed in 72 s, f = 431.958. Structure annealed in 62 s, f = 10.0657. Structure annealed in 53 s, f = 7.83216. Structure annealed in 66 s, f = 6.27992. Structure annealed in 66 s, f = 81.0823. Structure annealed in 64 s, f = 7.27459. Structure annealed in 60 s, f = 5.78998. Structure annealed in 65 s, f = 5.31996. Structure annealed in 64 s, f = 35.1611. Structure annealed in 66 s, f = 16.5463. Structure annealed in 64 s, f = 9.72153. Structure annealed in 64 s, f = 8.78846. Structure annealed in 64 s, f = 8.63899. Structure annealed in 67 s, f = 28.7764. Structure annealed in 66 s, f = 7.00144. Structure annealed in 59 s, f = 3.57434. Structure annealed in 66 s, f = 6.41370. Structure annealed in 65 s, f = 4.63898. Structure annealed in 63 s, f = 3.28487. Structure annealed in 72 s, f = 62.9684. Structure annealed in 70 s, f = 14.6818. Structure annealed in 65 s, f = 3.59785. Structure annealed in 58 s, f = 12.1306. Structure annealed in 65 s, f = 9.51387. Structure annealed in 65 s, f = 3.11645. Structure annealed in 70 s, f = 241.081. Structure annealed in 65 s, f = 8.12492. Structure annealed in 58 s, f = 26.8460. Structure annealed in 64 s, f = 44.8832. Structure annealed in 63 s, f = 21.6289. Structure annealed in 67 s, f = 10.8535. Structure annealed in 67 s, f = 9.43953. Structure annealed in 65 s, f = 8.04481. Structure annealed in 77 s, f = 5.18212. Structure annealed in 74 s, f = 12.2458. Structure annealed in 64 s, f = 4.61314. Structure annealed in 63 s, f = 4.77177. Structure annealed in 59 s, f = 33.6214. Structure annealed in 66 s, f = 7.13886. Structure annealed in 65 s, f = 6.23246. Structure annealed in 65 s, f = 13.8181. Structure annealed in 63 s, f = 3.44727. Structure annealed in 67 s, f = 8.09865. Structure annealed in 65 s, f = 12.1476. Structure annealed in 78 s, f = 8.00446. Structure annealed in 81 s, f = 10.4883. Structure annealed in 64 s, f = 120.027. Structure annealed in 58 s, f = 5.09912. Structure annealed in 65 s, f = 9.43146. Structure annealed in 67 s, f = 6.73848. Structure annealed in 65 s, f = 14.9268. Structure annealed in 64 s, f = 7.59401. Structure annealed in 64 s, f = 8.75902. Structure annealed in 65 s, f = 6.41223. Structure annealed in 78 s, f = 4.53815. Structure annealed in 82 s, f = 37.0451. Structure annealed in 60 s, f = 5.72820. Structure annealed in 65 s, f = 9.06536. Structure annealed in 66 s, f = 8.09937. Structure annealed in 66 s, f = 73.3435. Structure annealed in 66 s, f = 9.16564. Structure annealed in 64 s, f = 10.0295. Structure annealed in 65 s, f = 16.1152. Structure annealed in 58 s, f = 5.54937. Structure annealed in 82 s, f = 59.7326. Structure annealed in 84 s, f = 34.1809. Structure annealed in 65 s, f = 9.31735. Structure annealed in 62 s, f = 21.3983. Structure annealed in 66 s, f = 14.8098. Structure annealed in 65 s, f = 10.7124. Structure annealed in 65 s, f = 3.54357. Structure annealed in 65 s, f = 7.34159. Structure annealed in 65 s, f = 9.23431. Structure annealed in 58 s, f = 67.8282. Structure annealed in 81 s, f = 26.2128. Structure annealed in 65 s, f = 2.19626. Structure annealed in 80 s, f = 6.72213. Structure annealed in 65 s, f = 12.6855. Structure annealed in 66 s, f = 6.24903. Structure annealed in 66 s, f = 6.55890. Structure annealed in 67 s, f = 5.41578. Structure annealed in 65 s, f = 5.19808. Structure annealed in 59 s, f = 9.37037. Structure annealed in 60 s, f = 6.43219. Structure annealed in 55 s, f = 8.12064. Structure annealed in 67 s, f = 6.58295. Structure annealed in 53 s, f = 7.06079. Structure annealed in 64 s, f = 5.46252. Structure annealed in 74 s, f = 8.36043. 100 structures finished in 739 s (7 s/structure). Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 2.20 10 0.0134 0.49 5 7.4 0.31 1 0.8737 5.24 2 3.12 18 0.0175 0.64 8 8.7 0.31 0 0.8653 4.92 3 3.28 8 0.0186 0.80 5 8.8 0.33 2 1.0536 6.62 4 3.45 22 0.0184 0.55 6 10.6 0.30 0 1.0354 4.09 5 3.54 9 0.0099 0.27 9 9.6 0.43 1 1.6350 20.53 6 3.57 8 0.0121 0.37 7 8.5 0.45 2 1.8189 21.32 7 3.60 17 0.0222 0.78 8 8.4 0.27 1 0.8182 5.67 8 3.98 17 0.0228 0.63 8 8.7 0.33 2 1.1919 8.01 9 4.33 17 0.0201 0.60 9 8.7 0.31 2 1.4927 13.70 10 4.54 16 0.0241 1.05 8 10.1 0.32 3 1.2425 8.21 11 4.61 17 0.0203 0.64 8 9.6 0.47 3 1.7870 20.97 12 4.64 12 0.0195 0.68 10 9.8 0.47 1 1.7527 21.08 13 4.77 16 0.0222 0.85 8 11.8 0.31 4 1.2405 6.25 14 5.10 20 0.0256 1.05 9 11.1 0.33 1 1.0632 7.90 15 5.15 24 0.0290 0.74 6 10.2 0.30 1 0.9287 6.94 16 5.18 27 0.0241 0.63 10 12.0 0.33 3 1.1647 6.82 17 5.20 21 0.0264 0.73 10 11.3 0.29 3 1.2457 6.39 18 5.32 25 0.0245 0.65 9 12.2 0.31 3 1.3878 10.32 19 5.42 25 0.0261 0.66 8 12.6 0.33 3 1.3108 7.61 20 5.46 16 0.0298 1.31 9 8.8 0.31 1 1.2999 15.01 Ave 4.32 17 0.0213 0.71 8 9.9 0.34 2 1.2604 10.38 +/- 0.90 6 0.0052 0.23 1 1.4 0.06 1 0.3004 5.90 Min 2.20 8 0.0099 0.27 5 7.4 0.27 0 0.8182 4.09 Max 5.46 27 0.0298 1.31 10 12.6 0.47 4 1.8189 21.32 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: 783 s =================== Final structure calculation =================== Library file "/s/src/cyana-2.1/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, 1673 upper limits, 1673 assignments. Chemical shift list "at5g39720.prot" read, 1531 chemical shifts. *** WARNING: Assignment of peak 388 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 388. *** WARNING: Assignment of peak 389 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 389. *** WARNING: Inconsistent heavy atom assignment for peak 575. *** WARNING: Assignment of peak 1188 not found in chemical shift list. *** WARNING: Assignment of peak 1328 not found in chemical shift list. *** WARNING: Assignment of peak 1429 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 1429. *** WARNING: Assignment of peak 1430 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 1430. *** WARNING: Assignment of peak 1434 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 1476. *** WARNING: Inconsistent heavy atom assignment for peak 1856. Peak list "n15no.peaks" read, 1774 peaks, 1099 assignments. Atoms with consistent swapping in 20 or more structures: TF gap # 1 5 10 15 20 17 LEU HB2 HB3 0.5676 20 ******************** swapped 18 HIS HB2 HB3 0.6789 20 ******************** swapped 20 VAL QG1 QG2 1.6139 20 ******************** swapped 40 PRO HB2 HB3 0.3307 20 ******************** swapped 40 PRO HG2 HG3 1.4414 20 ******************** swapped 48 PRO HD2 HD3 2.2318 20 -------------------- as input 50 PHE HB2 HB3 0.2608 20 ******************** swapped 51 GLN HB2 HB3 0.4880 20 -------------------- as input 59 LEU QD1 QD2 0.3441 20 -------------------- as input 62 CYS HB2 HB3 0.3916 20 -------------------- as input 66 SER HB2 HB3 1.5804 20 -------------------- as input 78 GLY HA2 HA3 1.5241 20 ******************** swapped 84 LEU HB2 HB3 2.7726 20 ******************** swapped 86 ASN HB2 HB3 0.6739 20 -------------------- as input 95 TYR HB2 HB3 0.3355 20 ******************** swapped 98 VAL QG1 QG2 4.7264 20 -------------------- as input 104 ARG HB2 HB3 0.3641 20 -------------------- as input 111 MET HB2 HB3 0.7226 20 -------------------- as input 18 stereo pairs assigned. Chemical shift list "at5g39720-final.prot" written, 1531 chemical shifts. Macro file "finalstereo.cya" written, 18 stereospecific assignments. Number of modified constraints: 1735 Distance constraint file "final.upl" written, 1735 upper limits, 1735 assignments. Distance bounds: -2.99 A: 53 3.1% 3.00-3.99 A: 677 39.0% 4.00-4.99 A: 751 43.3% 5.00-5.99 A: 254 14.6% 6.00- A: 0 0.0% All: 1735 100.0% Library file "/s/src/cyana-2.1/lib/cyana.lib" read, 37 residue types. Sequence file "at5g39720.seq" read, 173 residues. 18 stereospecific assignments defined. Distance constraint file "final.upl" read, 1735 upper limits, 1735 assignments. Angle constraint file "at5g39720.aco" read, 193 constraints for 193 angles. 100 structures selected. 100 random structures created (seed 434726). Structure annealed in 63 s, f = 8.00518. Structure annealed in 66 s, f = 11.1438. Structure annealed in 67 s, f = 1.19277. Structure annealed in 68 s, f = 2.25137. Structure annealed in 66 s, f = 2.22681. Structure annealed in 63 s, f = 3.48526. Structure annealed in 68 s, f = 1.74653. Structure annealed in 66 s, f = 2.11082. Structure annealed in 67 s, f = 2.76233. Structure annealed in 60 s, f = 3.23388. Structure annealed in 62 s, f = 1.95819. Structure annealed in 61 s, f = 3.60257. Structure annealed in 70 s, f = 21.9933. Structure annealed in 65 s, f = 0.983227. Structure annealed in 66 s, f = 3.19416. Structure annealed in 66 s, f = 3.71772. Structure annealed in 63 s, f = 3.78659. Structure annealed in 70 s, f = 4.03690. Structure annealed in 67 s, f = 3.31358. Structure annealed in 56 s, f = 4.94623. Structure annealed in 68 s, f = 2.12571. Structure annealed in 65 s, f = 2.34810. Structure annealed in 69 s, f = 8.97418. Structure annealed in 68 s, f = 6.52014. Structure annealed in 62 s, f = 1.47956. Structure annealed in 66 s, f = 3.24252. Structure annealed in 66 s, f = 2.43676. Structure annealed in 57 s, f = 2.85487. Structure annealed in 67 s, f = 12.9462. Structure annealed in 76 s, f = 4.21877. Structure annealed in 66 s, f = 2.01909. Structure annealed in 69 s, f = 94.1132. Structure annealed in 68 s, f = 2.73771. Structure annealed in 67 s, f = 4.65932. Structure annealed in 67 s, f = 13.2543. Structure annealed in 65 s, f = 6.05809. Structure annealed in 75 s, f = 2.08820. Structure annealed in 61 s, f = 65.9399. Structure annealed in 62 s, f = 11.8159. Structure annealed in 68 s, f = 5.30285. Structure annealed in 66 s, f = 3.45033. Structure annealed in 67 s, f = 1.55358. Structure annealed in 66 s, f = 1.52856. Structure annealed in 65 s, f = 1.63795. Structure annealed in 72 s, f = 98.1803. Structure annealed in 82 s, f = 85.7590. Structure annealed in 80 s, f = 1.88862. Structure annealed in 58 s, f = 7.91300. Structure annealed in 65 s, f = 1.15529. Structure annealed in 69 s, f = 1.96193. Structure annealed in 69 s, f = 113.567. Structure annealed in 65 s, f = 2.04162. Structure annealed in 66 s, f = 1.72515. Structure annealed in 59 s, f = 3.01050. Structure annealed in 66 s, f = 4.94280. Structure annealed in 84 s, f = 2.61483. Structure annealed in 79 s, f = 4.14204. Structure annealed in 71 s, f = 44.5321. Structure annealed in 66 s, f = 1.95207. Structure annealed in 59 s, f = 2.18920. Structure annealed in 64 s, f = 2.50861. Structure annealed in 63 s, f = 4.88688. Structure annealed in 70 s, f = 58.4305. Structure annealed in 69 s, f = 4.24227. Structure annealed in 66 s, f = 4.62126. Structure annealed in 80 s, f = 5.13835. Structure annealed in 82 s, f = 4.97900. Structure annealed in 65 s, f = 1.94077. Structure annealed in 59 s, f = 26.9783. Structure annealed in 65 s, f = 1.62106. Structure annealed in 67 s, f = 8.40736. Structure annealed in 66 s, f = 2.36464. Structure annealed in 68 s, f = 34.1545. Structure annealed in 68 s, f = 10.6194. Structure annealed in 80 s, f = 1.51186. Structure annealed in 80 s, f = 2.02315. Structure annealed in 60 s, f = 21.5735. Structure annealed in 66 s, f = 2.22532. Structure annealed in 69 s, f = 3.78377. Structure annealed in 66 s, f = 4.74978. Structure annealed in 64 s, f = 2.85641. Structure annealed in 66 s, f = 1.67155. Structure annealed in 67 s, f = 2.20155. Structure annealed in 68 s, f = 27.4278. Structure annealed in 69 s, f = 19.3535. Structure annealed in 85 s, f = 19.9160. Structure annealed in 65 s, f = 2.36462. Structure annealed in 67 s, f = 1.50572. Structure annealed in 81 s, f = 1.51813. Structure annealed in 68 s, f = 19.6985. Structure annealed in 58 s, f = 1.03630. Structure annealed in 68 s, f = 1.65376. Structure annealed in 63 s, f = 4.00137. Structure annealed in 56 s, f = 2.22186. Structure annealed in 66 s, f = 1.74177. Structure annealed in 66 s, f = 4.32208. Structure annealed in 66 s, f = 2.20097. Structure annealed in 60 s, f = 4.04448. Structure annealed in 63 s, f = 4.24886. Structure annealed in 56 s, f = 35.1199. 100 structures finished in 761 s (7 s/structure). Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 0.98 0 0.0022 0.09 3 4.2 0.30 0 0.3068 3.35 2 1.04 4 0.0058 0.19 2 4.5 0.30 0 0.4136 3.32 3 1.16 6 0.0058 0.16 4 4.5 0.29 0 0.3257 2.98 4 1.19 2 0.0040 0.18 3 4.9 0.30 0 0.6349 4.92 5 1.48 8 0.0066 0.19 5 5.5 0.30 0 0.5476 3.74 6 1.51 6 0.0056 0.16 5 5.5 0.33 0 0.4679 3.09 7 1.51 10 0.0076 0.20 3 5.9 0.30 0 0.5819 4.14 8 1.52 9 0.0075 0.20 4 5.7 0.30 0 0.6469 4.42 9 1.53 5 0.0063 0.24 5 5.5 0.33 0 0.4271 2.81 10 1.55 5 0.0055 0.19 5 6.9 0.26 1 0.7687 5.54 11 1.62 7 0.0069 0.27 4 6.2 0.30 1 0.7485 5.13 12 1.64 7 0.0075 0.32 4 5.0 0.32 1 0.7693 5.96 13 1.65 3 0.0054 0.18 3 7.1 0.30 1 0.8148 6.67 14 1.67 5 0.0055 0.17 5 6.1 0.33 1 0.8010 6.02 15 1.73 10 0.0073 0.20 4 6.5 0.33 0 0.5999 3.66 16 1.74 6 0.0063 0.22 4 6.7 0.30 0 0.7960 4.96 17 1.75 9 0.0092 0.38 4 6.5 0.30 0 0.6394 3.29 18 1.89 6 0.0078 0.43 6 6.1 0.30 0 0.7753 4.96 19 1.94 2 0.0039 0.18 5 6.0 0.30 1 1.1149 14.01 20 1.95 5 0.0084 0.42 5 6.9 0.30 1 0.8274 5.04 Ave 1.55 6 0.0063 0.23 4 5.8 0.31 0 0.6504 4.90 +/- 0.27 3 0.0016 0.09 1 0.8 0.02 0 0.1939 2.36 Min 0.98 0 0.0022 0.09 2 4.2 0.26 0 0.3068 2.81 Max 1.95 10 0.0092 0.43 6 7.1 0.33 1 1.1149 14.01 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 ------ --- --- --- --- 1 115 32 2 4 (ASP 13, SER 14, GLU 129, LYS 155) 2 123 27 3 0 3 112 38 3 0 4 118 30 5 0 5 120 28 5 0 6 112 37 4 0 7 116 29 8 0 8 108 36 5 4 (HIS 5, ARG 58, ASP 123, ASP 172) 9 113 34 5 1 (GLN 16) 10 114 37 2 0 11 115 30 7 1 (ASP 123) 12 122 27 3 1 (ASP 123) 13 114 33 4 2 (LEU 55, LYS 155) 14 113 30 9 1 (ASP 13) 15 109 35 6 3 (ASP 13, LEU 55, TYR 60) 16 115 28 9 1 (LEU 55) 17 113 36 4 0 18 119 30 4 0 19 112 33 6 2 (LEU 59, PHE 127) 20 119 26 5 3 (ARG 54, ARG 58, PHE 127) all 75.2% 20.8% 3.2% 0.8% Postscript file "rama.ps" written. Computation time for final structure calculation: 803 s Total computation time: 7143 s cyana> LAM 6.5.9/MPI 2 C++/ROMIO - Indiana University 05-Sep-2005 14:34:56