___________________________________________________________________ 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, 3506 peaks, 2613 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 2613 0.000 0.002 0.030 0.009 0 0.030 2 3233 0.000 0.000 0.029 0.003 0 0.030 3 3233 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, 823 assignments. Deviations from chemical shift list: Dim Peaks Median Average Maximum RMSD Number Tolerance 1 823 0.002 0.003 0.029 0.011 0 0.030 2 1160 0.000 0.000 0.029 0.002 0 0.030 3 1160 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, 153 assignments. Deviations from chemical shift list: Dim Peaks Median Average Maximum RMSD Number Tolerance 1 153 0.003 0.004 0.029 0.012 0 0.030 2 228 0.000 0.000 0.000 0.000 0 0.030 3 228 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, 3506 peaks, 2613 assignments. Deviations from chemical shift list: Dim Peaks Median Average Maximum RMSD Number Tolerance 1 2613 0.000 0.002 0.030 0.009 0 0.030 2 3233 0.000 0.000 0.029 0.003 0 0.030 3 3233 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, 823 assignments. Deviations from chemical shift list: Dim Peaks Median Average Maximum RMSD Number Tolerance 1 823 0.002 0.003 0.029 0.011 0 0.030 2 1160 0.000 0.000 0.029 0.002 0 0.030 3 1160 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, 153 assignments. Deviations from chemical shift list: Dim Peaks Median Average Maximum RMSD Number Tolerance 1 153 0.003 0.004 0.029 0.012 0 0.030 2 228 0.000 0.000 0.000 0.000 0 0.030 3 228 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 : fc12no Proton list: znf42 Chemical shift list "znf42.prot" read, 1976 chemical shifts. Peak list "fc12no.peaks" read, 225 peaks, 41 assignments. Deviations from chemical shift list: Dim Peaks Median Average Maximum RMSD Number Tolerance 1 41 0.001 -0.003 0.029 0.014 0 0.030 2 222 0.000 0.000 0.014 0.005 0 0.030 3 222 0.000 -0.006 0.111 0.024 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 : fc12nob Proton list: znf42 Chemical shift list "znf42.prot" read, 1976 chemical shifts. Peak list "fc12nob.peaks" read, 225 peaks, 41 assignments. Deviations from chemical shift list: Dim Peaks Median Average Maximum RMSD Number Tolerance 1 41 0.001 -0.003 0.029 0.014 0 0.030 2 222 0.000 0.000 0.014 0.005 0 0.030 3 222 0.000 -0.006 0.111 0.024 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, 3506 peaks, 2613 assignments. 3506 of 3506 peaks, 3506 of 3506 assignments selected. Volume of 3506 peaks set. Calibration constant for peak list 1: 1.88E+07 Upper limit set for 3506 peaks. Distance bounds: -2.99 A: 438 12.5% 3.00-3.99 A: 1164 33.2% 4.00-4.99 A: 1347 38.4% 5.00-5.99 A: 557 15.9% 6.00- A: 0 0.0% All: 3506 100.0% Chemical shift list "znf42.prot" read, 1976 chemical shifts. Peak list "n15no.peaks" read, 1293 peaks, 823 assignments. 1293 of 4799 peaks, 1293 of 4799 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, 153 assignments. 281 of 5080 peaks, 281 of 5080 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: 87 31.0% 4.00-4.99 A: 160 56.9% 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, 3506 peaks, 2613 assignments. 3506 of 8586 peaks, 3506 of 8586 assignments selected. Volume of 3506 peaks set. Calibration constant for peak list 4: 1.88E+07 Upper limit set for 3506 peaks. Distance bounds: -2.99 A: 438 12.5% 3.00-3.99 A: 1164 33.2% 4.00-4.99 A: 1347 38.4% 5.00-5.99 A: 557 15.9% 6.00- A: 0 0.0% All: 3506 100.0% Chemical shift list "znf42.prot" read, 1976 chemical shifts. Peak list "n15nob.peaks" read, 1293 peaks, 823 assignments. 1293 of 9879 peaks, 1293 of 9879 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, 153 assignments. 281 of 10160 peaks, 281 of 10160 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: 87 31.0% 4.00-4.99 A: 160 56.9% 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 "fc12no.peaks" read, 225 peaks, 41 assignments. 225 of 10385 peaks, 225 of 10385 assignments selected. Volume of 225 peaks set. Calibration constant for peak list 7: 7.01E+06 Upper limit set for 225 peaks. Distance bounds: -2.99 A: 4 1.8% 3.00-3.99 A: 80 35.6% 4.00-4.99 A: 140 62.2% 5.00-5.99 A: 1 0.4% 6.00- A: 0 0.0% All: 225 100.0% Chemical shift list "znf42.prot" read, 1976 chemical shifts. Peak list "fc12nob.peaks" read, 225 peaks, 41 assignments. 225 of 10610 peaks, 225 of 10610 assignments selected. Volume of 225 peaks set. Calibration constant for peak list 8: 7.01E+06 Upper limit set for 225 peaks. Distance bounds: -2.99 A: 4 1.8% 3.00-3.99 A: 80 35.6% 4.00-4.99 A: 140 62.2% 5.00-5.99 A: 1 0.4% 6.00- A: 0 0.0% All: 225 100.0% 10610 of 10610 peaks, 10610 of 10610 assignments selected. 6394 upper limits added, 36/224 at lower/upper bound, average 4.14 A. Distance constraint file "znf42-in.upl" written, 6394 upper limits, 6394 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: 3324 Distance constraint file "znf42.upl" written, 3324 upper limits, 3324 assignments. Sequence file "znf42.seq" read, 219 residues. Distance constraint file "znf42.upl" read, 3324 upper limits, 3324 assignments. Angle constraint file "znf42.aco" read, 270 constraints for 270 angles. 100 structures selected. 100 random structures created (seed 35671). Structure annealed in 60 s, f = 344.240. Structure annealed in 60 s, f = 228.823. Structure annealed in 63 s, f = 473.970. Structure annealed in 61 s, f = 290.161. Structure annealed in 62 s, f = 338.083. Structure annealed in 62 s, f = 345.518. Structure annealed in 61 s, f = 234.789. Structure annealed in 61 s, f = 231.679. Structure annealed in 63 s, f = 410.379. Structure annealed in 64 s, f = 501.951. Structure annealed in 61 s, f = 266.518. Structure annealed in 64 s, f = 355.099. Structure annealed in 61 s, f = 242.036. Structure annealed in 63 s, f = 337.594. Structure annealed in 61 s, f = 357.232. Structure annealed in 61 s, f = 234.581. Structure annealed in 61 s, f = 311.928. Structure annealed in 62 s, f = 230.504. Structure annealed in 62 s, f = 362.547. Structure annealed in 60 s, f = 233.985. Structure annealed in 64 s, f = 348.639. Structure annealed in 64 s, f = 343.768. Structure annealed in 64 s, f = 345.842. Structure annealed in 62 s, f = 319.995. Structure annealed in 62 s, f = 321.686. Structure annealed in 64 s, f = 450.053. Structure annealed in 61 s, f = 344.674. Structure annealed in 64 s, f = 312.434. Structure annealed in 62 s, f = 234.452. Structure annealed in 62 s, f = 373.011. Structure annealed in 61 s, f = 355.698. Structure annealed in 62 s, f = 382.094. Structure annealed in 61 s, f = 365.857. Structure annealed in 62 s, f = 351.256. Structure annealed in 60 s, f = 221.669. Structure annealed in 63 s, f = 350.500. Structure annealed in 63 s, f = 376.443. Structure annealed in 62 s, f = 227.928. Structure annealed in 60 s, f = 244.132. Structure annealed in 63 s, f = 326.432. Structure annealed in 64 s, f = 346.713. Structure annealed in 65 s, f = 354.954. Structure annealed in 66 s, f = 568.058. Structure annealed in 63 s, f = 347.814. Structure annealed in 63 s, f = 226.752. Structure annealed in 61 s, f = 226.308. Structure annealed in 64 s, f = 378.542. Structure annealed in 63 s, f = 350.168. Structure annealed in 64 s, f = 340.005. Structure annealed in 65 s, f = 588.959. Structure annealed in 63 s, f = 349.178. Structure annealed in 61 s, f = 229.902. Structure annealed in 61 s, f = 234.973. Structure annealed in 63 s, f = 361.783. Structure annealed in 66 s, f = 527.111. Structure annealed in 64 s, f = 352.904. Structure annealed in 60 s, f = 228.899. Structure annealed in 61 s, f = 232.932. Structure annealed in 63 s, f = 236.386. Structure annealed in 61 s, f = 285.851. Structure annealed in 60 s, f = 223.649. Structure annealed in 59 s, f = 235.427. Structure annealed in 63 s, f = 311.538. Structure annealed in 65 s, f = 674.345. Structure annealed in 62 s, f = 228.670. Structure annealed in 63 s, f = 304.260. Structure annealed in 63 s, f = 249.842. Structure annealed in 61 s, f = 347.108. Structure annealed in 64 s, f = 408.549. Structure annealed in 62 s, f = 335.386. Structure annealed in 62 s, f = 332.547. Structure annealed in 65 s, f = 442.440. Structure annealed in 65 s, f = 577.306. Structure annealed in 63 s, f = 343.028. Structure annealed in 62 s, f = 310.773. Structure annealed in 59 s, f = 231.130. Structure annealed in 61 s, f = 239.570. Structure annealed in 62 s, f = 336.312. Structure annealed in 61 s, f = 226.185. Structure annealed in 61 s, f = 328.756. Structure annealed in 65 s, f = 552.531. Structure annealed in 64 s, f = 502.216. Structure annealed in 61 s, f = 266.989. Structure annealed in 62 s, f = 343.903. Structure annealed in 62 s, f = 327.848. Structure annealed in 61 s, f = 451.875. Structure annealed in 63 s, f = 366.694. Structure annealed in 62 s, f = 231.928. Structure annealed in 63 s, f = 356.190. Structure annealed in 60 s, f = 238.911. Structure annealed in 62 s, f = 326.239. Structure annealed in 59 s, f = 233.618. Structure annealed in 62 s, f = 336.170. Structure annealed in 62 s, f = 330.589. Structure annealed in 64 s, f = 399.544. Structure annealed in 61 s, f = 240.075. Structure annealed in 61 s, f = 239.820. Structure annealed in 61 s, f = 230.807. Structure annealed in 60 s, f = 243.102. Structure annealed in 60 s, f = 234.862. 100 structures finished in 1575 s (15 s/structure). Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 221.67 286 0.1230 4.16 152 113.6 0.57 46 5.4208 23.82 2 223.65 265 0.1252 4.25 146 106.9 0.55 49 5.3023 24.65 3 226.19 284 0.1232 4.03 168 121.4 0.67 54 5.4786 20.76 4 226.31 300 0.1246 4.18 169 117.8 0.62 49 5.2069 25.82 5 226.75 287 0.1237 3.96 173 119.7 0.71 53 5.2629 20.47 6 227.93 312 0.1244 3.92 160 122.6 0.64 47 5.1522 21.17 7 228.67 280 0.1260 4.40 148 112.6 0.78 51 5.2563 22.47 8 228.82 296 0.1239 3.81 169 119.6 0.64 56 5.3371 19.84 9 228.90 290 0.1252 4.09 175 120.8 0.60 46 5.0543 20.89 10 229.90 307 0.1244 4.13 176 122.6 0.63 52 5.2810 23.98 11 230.50 272 0.1273 4.47 166 109.9 0.60 51 4.9694 22.76 12 230.81 277 0.1278 5.33 147 110.2 0.65 51 4.6741 23.84 13 231.13 291 0.1253 4.10 166 117.9 0.51 55 5.6687 21.60 14 231.68 292 0.1241 3.94 179 123.6 0.70 55 5.3521 24.72 15 231.93 296 0.1252 4.24 171 119.1 0.78 55 5.4225 21.83 16 232.93 294 0.1255 4.22 166 122.1 0.69 55 5.4630 23.18 17 233.62 270 0.1292 4.97 147 106.2 0.58 48 4.9569 22.33 18 233.99 267 0.1273 5.21 166 113.4 0.64 52 4.9231 24.06 19 234.45 284 0.1258 4.24 179 124.4 0.63 54 5.0849 20.05 20 234.58 293 0.1246 4.34 185 124.1 0.89 58 5.4199 27.43 Ave 229.72 287 0.1253 4.30 165 117.4 0.65 52 5.2343 22.78 +/- 3.48 12 0.0016 0.40 12 5.7 0.08 3 0.2300 1.97 Min 221.67 265 0.1230 3.81 146 106.2 0.51 46 4.6741 19.84 Max 234.58 312 0.1292 5.33 185 124.4 0.89 58 5.6687 27.43 Cut 0.20 0.20 5.00 Overview file "znf42.ovw" written. PDB coordinate file "znf42.pdb" written, 20 conformers. Struct fav add gen dis ------ --- --- --- --- 1 126 24 2 0 2 124 27 0 1 (SER 36) 3 124 26 2 0 4 124 25 3 0 5 123 27 2 0 6 120 29 3 0 7 123 26 2 1 (ASP 337) 8 124 25 3 0 9 126 24 2 0 10 129 22 1 0 11 128 22 2 0 12 127 22 3 0 13 118 32 1 1 (GLU 425) 14 122 28 1 1 (ASP 37) 15 118 33 1 0 16 121 30 1 0 17 130 20 1 1 (ASP 337) 18 131 19 2 0 19 122 28 2 0 20 122 28 2 0 all 81.6% 17.0% 1.2% 0.2% Postscript file "znf42.rama" written.