___________________________________________________________________ CYANA 2.1 (intel) Copyright (c) 2002-05 Peter Guntert. All rights reserved. ___________________________________________________________________ Library file "/usr/local/cyana-2.1/lib/cyana.lib" read, 37 residue types. Sequence file "znf42.seq" read, 219 residues. ------------------------------------------------------------ Proton list: znf42 Chemical shift list "znf42.prot" read, 1976 chemical shifts. Residue missing shifts GLY 35 H QA SER 36 H HA QB ASP 37 H CYS 49 HG PHE 50 HZ CYS 69 HG LEU 84 QD2 GLY 335 H QA SER 336 H HA QB ASP 337 H CYS 349 HG PHE 350 HZ CYS 369 HG LEU 384 QD2 20 missing chemical shifts, completeness 98.0%. ------------------------------------------------------------ Peak list : c13no Proton list: znf42 Chemical shift list "znf42.prot" read, 1976 chemical shifts. Peak list "c13no.peaks" read, 3509 peaks, 2593 assignments. Atom Shift Dev Mean +/- Minimum Maximum HG3 ARG 44 -0.750 5.11 1.50 0.44 -0.72 3.30 NE ARG 44 113.446 16.64 84.33 1.75 78.96 89.30 NE ARG 48 118.117 19.31 84.33 1.75 78.96 89.30 QD2 LEU 73 -0.640 4.25 0.72 0.32 -1.03 1.31 HG3 ARG 344 -0.750 5.11 1.50 0.44 -0.72 3.30 NE ARG 344 113.446 16.64 84.33 1.75 78.96 89.30 NE ARG 348 118.117 19.31 84.33 1.75 78.96 89.30 QD2 LEU 373 -0.640 4.25 0.72 0.32 -1.03 1.31 8 shifts outside expected range. Deviations from chemical shift list: Dim Peaks Median Average Maximum RMSD Number Tolerance 1 2593 0.000 0.002 0.030 0.009 0 0.030 2 3236 0.000 0.000 0.029 0.004 0 0.030 3 3236 0.000 0.001 0.297 0.038 0 0.450 Atom Residue Shift Median Deviation Peaks 0 shifts with spread larger than tolerance. Peak Dim Deviation Atom Residue 0 deviations larger than tolerance. ------------------------------------------------------------ Peak list : n15no Proton list: znf42 Chemical shift list "znf42.prot" read, 1976 chemical shifts. Peak list "n15no.peaks" read, 1293 peaks, 818 assignments. Deviations from chemical shift list: Dim Peaks Median Average Maximum RMSD Number Tolerance 1 818 0.002 0.003 0.029 0.011 0 0.030 2 1153 0.000 0.000 0.029 0.002 0 0.030 3 1153 0.000 0.000 0.234 0.027 0 0.450 Atom Residue Shift Median Deviation Peaks 0 shifts with spread larger than tolerance. Peak Dim Deviation Atom Residue 0 deviations larger than tolerance. ------------------------------------------------------------ Peak list : c13ar Proton list: znf42 Chemical shift list "znf42.prot" read, 1976 chemical shifts. Peak list "c13ar.peaks" read, 281 peaks, 120 assignments. Deviations from chemical shift list: Dim Peaks Median Average Maximum RMSD Number Tolerance 1 120 0.002 0.003 0.028 0.011 0 0.030 2 221 0.000 0.000 0.000 0.000 0 0.030 3 221 0.000 0.000 0.000 0.000 0 0.450 Atom Residue Shift Median Deviation Peaks 0 shifts with spread larger than tolerance. Peak Dim Deviation Atom Residue 0 deviations larger than tolerance. ------------------------------------------------------------ Peak list : c13nob Proton list: znf42 Chemical shift list "znf42.prot" read, 1976 chemical shifts. Peak list "c13nob.peaks" read, 3509 peaks, 2593 assignments. Deviations from chemical shift list: Dim Peaks Median Average Maximum RMSD Number Tolerance 1 2593 0.000 0.002 0.030 0.009 0 0.030 2 3236 0.000 0.000 0.029 0.004 0 0.030 3 3236 0.000 0.001 0.297 0.038 0 0.450 Atom Residue Shift Median Deviation Peaks 0 shifts with spread larger than tolerance. Peak Dim Deviation Atom Residue 0 deviations larger than tolerance. ------------------------------------------------------------ Peak list : n15nob Proton list: znf42 Chemical shift list "znf42.prot" read, 1976 chemical shifts. Peak list "n15nob.peaks" read, 1293 peaks, 818 assignments. Deviations from chemical shift list: Dim Peaks Median Average Maximum RMSD Number Tolerance 1 818 0.002 0.003 0.029 0.011 0 0.030 2 1153 0.000 0.000 0.029 0.002 0 0.030 3 1153 0.000 0.000 0.234 0.027 0 0.450 Atom Residue Shift Median Deviation Peaks 0 shifts with spread larger than tolerance. Peak Dim Deviation Atom Residue 0 deviations larger than tolerance. ------------------------------------------------------------ Peak list : c13arb Proton list: znf42 Chemical shift list "znf42.prot" read, 1976 chemical shifts. Peak list "c13arb.peaks" read, 281 peaks, 120 assignments. Deviations from chemical shift list: Dim Peaks Median Average Maximum RMSD Number Tolerance 1 120 0.002 0.003 0.028 0.011 0 0.030 2 221 0.000 0.000 0.000 0.000 0 0.030 3 221 0.000 0.000 0.000 0.000 0 0.450 Atom Residue Shift Median Deviation Peaks 0 shifts with spread larger than tolerance. Peak Dim Deviation Atom Residue 0 deviations larger than tolerance. Chemical shift list "znf42.prot" read, 1976 chemical shifts. Peak list "c13no.peaks" read, 3509 peaks, 2593 assignments. 3509 of 3509 peaks, 3509 of 3509 assignments selected. Volume of 3509 peaks set. Calibration constant for peak list 1: 1.87E+07 Upper limit set for 3509 peaks. Distance bounds: -2.99 A: 441 12.6% 3.00-3.99 A: 1166 33.2% 4.00-4.99 A: 1346 38.4% 5.00-5.99 A: 556 15.8% 6.00- A: 0 0.0% All: 3509 100.0% Chemical shift list "znf42.prot" read, 1976 chemical shifts. Peak list "n15no.peaks" read, 1293 peaks, 818 assignments. 1293 of 4802 peaks, 1293 of 4802 assignments selected. Volume of 1293 peaks set. Calibration constant for peak list 2: 8.16E+06 Upper limit set for 1293 peaks. Distance bounds: -2.99 A: 112 8.7% 3.00-3.99 A: 477 36.9% 4.00-4.99 A: 485 37.5% 5.00-5.99 A: 219 16.9% 6.00- A: 0 0.0% All: 1293 100.0% Chemical shift list "znf42.prot" read, 1976 chemical shifts. Peak list "c13ar.peaks" read, 281 peaks, 120 assignments. 281 of 5083 peaks, 281 of 5083 assignments selected. Volume of 281 peaks set. Calibration constant for peak list 3: 1.42E+07 Upper limit set for 281 peaks. Distance bounds: -2.99 A: 27 9.6% 3.00-3.99 A: 86 30.6% 4.00-4.99 A: 161 57.3% 5.00-5.99 A: 7 2.5% 6.00- A: 0 0.0% All: 281 100.0% Chemical shift list "znf42.prot" read, 1976 chemical shifts. Peak list "c13nob.peaks" read, 3509 peaks, 2593 assignments. 3509 of 8592 peaks, 3509 of 8592 assignments selected. Volume of 3509 peaks set. Calibration constant for peak list 4: 1.87E+07 Upper limit set for 3509 peaks. Distance bounds: -2.99 A: 441 12.6% 3.00-3.99 A: 1166 33.2% 4.00-4.99 A: 1346 38.4% 5.00-5.99 A: 556 15.8% 6.00- A: 0 0.0% All: 3509 100.0% Chemical shift list "znf42.prot" read, 1976 chemical shifts. Peak list "n15nob.peaks" read, 1293 peaks, 818 assignments. 1293 of 9885 peaks, 1293 of 9885 assignments selected. Volume of 1293 peaks set. Calibration constant for peak list 5: 8.16E+06 Upper limit set for 1293 peaks. Distance bounds: -2.99 A: 112 8.7% 3.00-3.99 A: 477 36.9% 4.00-4.99 A: 485 37.5% 5.00-5.99 A: 219 16.9% 6.00- A: 0 0.0% All: 1293 100.0% Chemical shift list "znf42.prot" read, 1976 chemical shifts. Peak list "c13arb.peaks" read, 281 peaks, 120 assignments. 281 of 10166 peaks, 281 of 10166 assignments selected. Volume of 281 peaks set. Calibration constant for peak list 6: 1.42E+07 Upper limit set for 281 peaks. Distance bounds: -2.99 A: 27 9.6% 3.00-3.99 A: 86 30.6% 4.00-4.99 A: 161 57.3% 5.00-5.99 A: 7 2.5% 6.00- A: 0 0.0% All: 281 100.0% 10166 of 10166 peaks, 10166 of 10166 assignments selected. 6198 upper limits added, 36/218 at lower/upper bound, average 4.14 A. Distance constraint file "znf42-in.upl" written, 6198 upper limits, 6198 assignments. Too restrictive distance constraints: limit dmin dmax Upper HB2 TRP 72 - HZ3 TRP 72 4.20 4.82 6.44 Upper HB2 TRP 372 - HZ3 TRP 372 4.20 4.82 6.44 Number of modified constraints: 3158 Distance constraint file "znf42.upl" written, 3158 upper limits, 3158 assignments. Sequence file "znf42.seq" read, 219 residues. Distance constraint file "znf42.upl" read, 3158 upper limits, 3158 assignments. Angle constraint file "znf42.aco" read, 270 constraints for 270 angles. 100 structures selected. 100 random structures created (seed 35671). Structure annealed in 46 s, f = 24.3455. Structure annealed in 47 s, f = 26.2184. Structure annealed in 44 s, f = 26.2884. Structure annealed in 45 s, f = 35.4301. Structure annealed in 45 s, f = 22.0420. Structure annealed in 43 s, f = 33.9127. Structure annealed in 47 s, f = 25.7816. Structure annealed in 47 s, f = 24.3614. Structure annealed in 35 s, f = 32.6745. Structure annealed in 47 s, f = 35.5726. Structure annealed in 47 s, f = 34.8443. Structure annealed in 43 s, f = 22.3826. Structure annealed in 44 s, f = 99.2835. Structure annealed in 43 s, f = 32.2710. Structure annealed in 44 s, f = 29.8544. Structure annealed in 44 s, f = 37.4047. Structure annealed in 47 s, f = 25.4399. Structure annealed in 48 s, f = 49.4698. Structure annealed in 42 s, f = 35.4473. Structure annealed in 43 s, f = 28.0875. Structure annealed in 42 s, f = 31.1907. Structure annealed in 44 s, f = 23.6746. Structure annealed in 44 s, f = 29.5952. Structure annealed in 43 s, f = 30.9893. Structure annealed in 47 s, f = 30.3801. Structure annealed in 43 s, f = 45.7687. Structure annealed in 45 s, f = 32.0317. Structure annealed in 44 s, f = 42.3085. Structure annealed in 44 s, f = 253.651. Structure annealed in 47 s, f = 37.7126. Structure annealed in 47 s, f = 30.4924. Structure annealed in 44 s, f = 30.4268. Structure annealed in 42 s, f = 29.8419. Structure annealed in 49 s, f = 89.5012. Structure annealed in 48 s, f = 31.4724. Structure annealed in 48 s, f = 36.2400. Structure annealed in 43 s, f = 27.0176. Structure annealed in 49 s, f = 24.9730. Structure annealed in 48 s, f = 29.1306. Structure annealed in 44 s, f = 34.6850. Structure annealed in 41 s, f = 24.3357. Structure annealed in 48 s, f = 42.9769. Structure annealed in 44 s, f = 36.0394. Structure annealed in 43 s, f = 25.6345. Structure annealed in 42 s, f = 33.5633. Structure annealed in 44 s, f = 42.0463. Structure annealed in 42 s, f = 35.1319. Structure annealed in 43 s, f = 38.4533. Structure annealed in 35 s, f = 28.5529. Structure annealed in 43 s, f = 33.7476. Structure annealed in 44 s, f = 34.3355. Structure annealed in 42 s, f = 35.1908. Structure annealed in 47 s, f = 31.9110. Structure annealed in 44 s, f = 28.2226. Structure annealed in 48 s, f = 39.9099. Structure annealed in 45 s, f = 23.6217. Structure annealed in 44 s, f = 46.2980. Structure annealed in 43 s, f = 21.8199. Structure annealed in 48 s, f = 30.7334. Structure annealed in 46 s, f = 46.6014. Structure annealed in 44 s, f = 31.7654. Structure annealed in 47 s, f = 29.3875. Structure annealed in 44 s, f = 24.9874. Structure annealed in 46 s, f = 36.2792. Structure annealed in 47 s, f = 30.5238. Structure annealed in 42 s, f = 33.3310. Structure annealed in 35 s, f = 29.1926. Structure annealed in 43 s, f = 39.5143. Structure annealed in 42 s, f = 30.1699. Structure annealed in 42 s, f = 37.8354. Structure annealed in 42 s, f = 22.8394. Structure annealed in 45 s, f = 34.4011. Structure annealed in 43 s, f = 37.8504. Structure annealed in 43 s, f = 32.0493. Structure annealed in 48 s, f = 28.7587. Structure annealed in 43 s, f = 25.4591. Structure annealed in 49 s, f = 29.0014. Structure annealed in 48 s, f = 28.5605. Structure annealed in 47 s, f = 38.7488. Structure annealed in 44 s, f = 29.0334. Structure annealed in 43 s, f = 57.8296. Structure annealed in 43 s, f = 28.8419. Structure annealed in 42 s, f = 27.9361. Structure annealed in 45 s, f = 33.8730. Structure annealed in 43 s, f = 32.8310. Structure annealed in 47 s, f = 26.0003. Structure annealed in 44 s, f = 36.7243. Structure annealed in 43 s, f = 54.5085. Structure annealed in 43 s, f = 86.2233. Structure annealed in 47 s, f = 32.5901. Structure annealed in 48 s, f = 23.1420. Structure annealed in 44 s, f = 36.5680. Structure annealed in 43 s, f = 35.8383. Structure annealed in 44 s, f = 27.6294. Structure annealed in 47 s, f = 27.0052. Structure annealed in 45 s, f = 27.8343. Structure annealed in 43 s, f = 26.6448. Structure annealed in 42 s, f = 28.1834. Structure annealed in 41 s, f = 29.8433. Structure annealed in 43 s, f = 26.8947. 100 structures finished in 1131 s (11 s/structure). Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 21.82 81 0.0368 0.67 19 25.3 0.45 17 2.5066 16.25 2 22.04 94 0.0373 0.66 13 24.8 0.33 19 2.6532 16.17 3 22.38 87 0.0375 0.72 19 26.3 0.33 19 2.5229 16.41 4 22.84 92 0.0374 0.67 17 26.3 0.45 20 2.6303 16.19 5 23.14 96 0.0381 0.67 18 26.9 0.33 18 2.6038 16.31 6 23.62 93 0.0374 0.67 18 27.3 0.48 18 2.8018 16.91 7 23.67 88 0.0385 0.74 19 26.3 0.45 16 2.5084 16.96 8 24.34 87 0.0380 0.78 26 29.0 0.45 18 2.5489 16.26 9 24.35 97 0.0379 0.69 20 27.6 0.49 17 2.7435 16.80 10 24.36 85 0.0373 0.67 22 28.0 0.50 20 2.8353 16.55 11 24.97 89 0.0376 0.84 27 28.9 0.45 21 2.7621 16.26 12 24.99 96 0.0376 0.66 27 30.1 0.48 20 2.8711 16.14 13 25.44 99 0.0413 1.20 16 27.5 0.33 14 2.4650 16.51 14 25.46 107 0.0401 0.66 17 29.1 0.33 21 2.7674 16.01 15 25.63 90 0.0374 0.66 25 32.0 0.50 20 2.8843 16.81 16 25.78 93 0.0378 0.72 29 30.4 0.50 19 2.8268 16.24 17 26.00 104 0.0392 0.67 24 29.1 0.50 17 2.8737 16.18 18 26.22 85 0.0379 0.82 31 31.2 0.49 19 2.8321 16.06 19 26.29 91 0.0382 0.68 30 30.4 0.50 19 2.8474 16.47 20 26.64 100 0.0401 0.80 27 30.8 0.45 18 2.6307 16.49 Ave 24.50 93 0.0382 0.73 22 28.4 0.44 19 2.7058 16.40 +/- 1.45 6 0.0011 0.12 5 2.0 0.07 2 0.1399 0.28 Min 21.82 81 0.0368 0.66 13 24.8 0.33 14 2.4650 16.01 Max 26.64 107 0.0413 1.20 31 32.0 0.50 21 2.8843 16.96 Cut 0.20 0.20 5.00 Overview file "znf42.ovw" written. PDB coordinate file "znf42.pdb" written, 20 conformers.