___________________________________________________________________ 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, 2590 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 2590 0.000 0.002 0.030 0.009 0 0.030 2 3234 0.000 0.000 0.029 0.003 0 0.030 3 3234 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, 2590 assignments. Deviations from chemical shift list: Dim Peaks Median Average Maximum RMSD Number Tolerance 1 2590 0.000 0.002 0.030 0.009 0 0.030 2 3234 0.000 0.000 0.029 0.003 0 0.030 3 3234 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, 2590 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, 2590 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. 6192 upper limits added, 36/218 at lower/upper bound, average 4.14 A. Distance constraint file "znf42-in.upl" written, 6192 upper limits, 6192 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: 3154 Distance constraint file "znf42.upl" written, 3154 upper limits, 3154 assignments. Sequence file "znf42.seq" read, 219 residues. Distance constraint file "znf42.upl" read, 3154 upper limits, 3154 assignments. Angle constraint file "znf42.aco" read, 270 constraints for 270 angles. 100 structures selected. 100 random structures created (seed 35671). Structure annealed in 48 s, f = 33.5085. Structure annealed in 45 s, f = 24.7578. Structure annealed in 46 s, f = 23.2602. Structure annealed in 49 s, f = 31.5258. Structure annealed in 48 s, f = 30.3837. Structure annealed in 46 s, f = 37.4189. Structure annealed in 49 s, f = 39.3029. Structure annealed in 49 s, f = 22.7034. Structure annealed in 49 s, f = 23.9348. Structure annealed in 47 s, f = 37.9400. Structure annealed in 50 s, f = 43.9050. Structure annealed in 47 s, f = 29.8141. Structure annealed in 49 s, f = 42.8149. Structure annealed in 47 s, f = 34.6445. Structure annealed in 45 s, f = 34.8022. Structure annealed in 47 s, f = 102.717. Structure annealed in 44 s, f = 30.8087. Structure annealed in 46 s, f = 45.4676. Structure annealed in 49 s, f = 39.7352. Structure annealed in 47 s, f = 27.4233. Structure annealed in 44 s, f = 24.7559. Structure annealed in 48 s, f = 31.2947. Structure annealed in 45 s, f = 47.0267. Structure annealed in 47 s, f = 30.2379. Structure annealed in 43 s, f = 27.5043. Structure annealed in 47 s, f = 44.9919. Structure annealed in 47 s, f = 24.5896. Structure annealed in 43 s, f = 24.7960. Structure annealed in 47 s, f = 31.1933. Structure annealed in 48 s, f = 39.6595. Structure annealed in 49 s, f = 26.2573. Structure annealed in 49 s, f = 35.4753. Structure annealed in 47 s, f = 34.3851. Structure annealed in 46 s, f = 28.8061. Structure annealed in 48 s, f = 32.5712. Structure annealed in 46 s, f = 29.7449. Structure annealed in 50 s, f = 35.4590. Structure annealed in 50 s, f = 37.7758. Structure annealed in 48 s, f = 33.9410. Structure annealed in 45 s, f = 30.5012. Structure annealed in 46 s, f = 27.3307. Structure annealed in 46 s, f = 30.0352. Structure annealed in 49 s, f = 34.6752. Structure annealed in 48 s, f = 28.7581. Structure annealed in 47 s, f = 34.0998. Structure annealed in 49 s, f = 33.7831. Structure annealed in 47 s, f = 44.8723. Structure annealed in 48 s, f = 40.1343. Structure annealed in 47 s, f = 25.9426. Structure annealed in 49 s, f = 32.3071. Structure annealed in 44 s, f = 33.1548. Structure annealed in 48 s, f = 31.4287. Structure annealed in 49 s, f = 27.0262. Structure annealed in 49 s, f = 32.7380. Structure annealed in 48 s, f = 32.4848. Structure annealed in 47 s, f = 31.5398. Structure annealed in 48 s, f = 27.0875. Structure annealed in 43 s, f = 29.3123. Structure annealed in 48 s, f = 28.7202. Structure annealed in 48 s, f = 29.1207. Structure annealed in 48 s, f = 36.4677. Structure annealed in 48 s, f = 27.5595. Structure annealed in 47 s, f = 29.6519. Structure annealed in 44 s, f = 32.1878. Structure annealed in 45 s, f = 32.5507. Structure annealed in 48 s, f = 31.3981. Structure annealed in 45 s, f = 25.1001. Structure annealed in 49 s, f = 39.7778. Structure annealed in 48 s, f = 36.2011. Structure annealed in 49 s, f = 34.0153. Structure annealed in 49 s, f = 27.0344. Structure annealed in 48 s, f = 31.8509. Structure annealed in 47 s, f = 39.6497. Structure annealed in 48 s, f = 24.6461. Structure annealed in 47 s, f = 28.3870. Structure annealed in 47 s, f = 41.5930. Structure annealed in 49 s, f = 60.7524. Structure annealed in 48 s, f = 32.1047. Structure annealed in 45 s, f = 33.4859. Structure annealed in 46 s, f = 42.3715. Structure annealed in 48 s, f = 45.8233. Structure annealed in 44 s, f = 37.2969. Structure annealed in 46 s, f = 172.376. Structure annealed in 49 s, f = 32.8852. Structure annealed in 49 s, f = 28.8570. Structure annealed in 49 s, f = 108.325. Structure annealed in 48 s, f = 25.8032. Structure annealed in 45 s, f = 23.9722. Structure annealed in 49 s, f = 40.8139. Structure annealed in 48 s, f = 29.7123. Structure annealed in 48 s, f = 84.3692. Structure annealed in 48 s, f = 26.9738. Structure annealed in 48 s, f = 27.9530. Structure annealed in 47 s, f = 29.2962. Structure annealed in 49 s, f = 35.4146. Structure annealed in 48 s, f = 34.3538. Structure annealed in 47 s, f = 40.5123. Structure annealed in 48 s, f = 26.5905. Structure annealed in 45 s, f = 26.3507. Structure annealed in 48 s, f = 31.4005. 100 structures finished in 1197 s (11 s/structure). Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 22.70 81 0.0372 0.67 21 27.0 0.44 16 2.4871 16.67 2 23.26 107 0.0395 0.73 16 24.1 0.33 17 2.4643 16.25 3 23.93 103 0.0391 0.68 19 26.9 0.34 16 2.4677 16.07 4 23.97 90 0.0372 0.73 23 28.0 0.49 16 2.7502 16.15 5 24.59 87 0.0370 0.68 29 29.0 0.50 18 2.8088 15.94 6 24.65 88 0.0390 0.69 23 28.3 0.45 19 2.5566 16.31 7 24.76 89 0.0399 1.14 14 26.6 0.52 17 2.5319 16.11 8 24.76 87 0.0376 0.82 28 30.2 0.45 19 2.6862 16.36 9 24.80 89 0.0383 0.90 24 27.1 0.48 20 2.8590 15.92 10 25.10 101 0.0397 0.74 19 28.6 0.39 19 2.6166 15.97 11 25.80 105 0.0404 0.67 21 28.8 0.36 19 2.5855 16.78 12 25.94 98 0.0385 0.67 26 31.4 0.45 21 2.7211 16.22 13 26.26 102 0.0391 0.73 27 30.1 0.49 21 2.8747 16.47 14 26.35 99 0.0414 1.01 22 27.0 0.33 18 2.5673 16.27 15 26.59 97 0.0393 0.73 26 30.8 0.45 22 2.7693 16.89 16 26.97 86 0.0392 0.95 29 30.7 0.48 17 2.8372 16.79 17 27.03 115 0.0413 0.73 27 29.9 0.39 19 2.5337 16.70 18 27.03 109 0.0419 1.16 19 30.0 0.32 18 2.5589 16.40 19 27.09 103 0.0400 1.16 24 31.4 0.50 20 2.7590 16.07 20 27.33 88 0.0392 0.77 26 32.0 0.59 22 2.6081 16.67 Ave 25.45 96 0.0392 0.82 23 28.9 0.44 19 2.6522 16.35 +/- 1.35 9 0.0014 0.17 4 2.0 0.07 2 0.1322 0.30 Min 22.70 81 0.0370 0.67 14 24.1 0.32 16 2.4643 15.92 Max 27.33 115 0.0419 1.16 29 32.0 0.59 22 2.8747 16.89 Cut 0.20 0.20 5.00 Overview file "znf42.ovw" written. PDB coordinate file "znf42.pdb" written, 20 conformers.