___________________________________________________________________ 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, 3246 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 3246 0.000 0.001 0.698 0.030 19 0.030 2 3246 0.000 0.000 0.361 0.007 1 0.030 3 3246 0.000 0.000 0.297 0.037 0 0.450 Atom Residue Shift Median Deviation Peaks HB3 LEU 73 0.972 0.949 0.698 36 1 shift with spread larger than tolerance. Peak Dim Deviation Atom Residue 236 1 -0.182 HB3 LEU 73 241 1 -0.182 HB3 LEU 73 242 1 -0.691 HB3 LEU 73 1777 1 -0.688 HB3 LEU 73 1781 1 0.329 HB3 LEU 73 1901 1 -0.203 HB3 LEU 73 1918 1 -0.202 HB3 LEU 73 1931 1 -0.172 HB3 LEU 73 1932 1 -0.252 HB3 LEU 73 2680 1 -0.225 HB3 LEU 73 2681 1 -0.041 HB3 LEU 73 2695 1 -0.225 HB3 LEU 73 2697 1 -0.225 HB3 LEU 73 2948 1 -0.231 HB3 LEU 73 2954 1 -0.231 HB3 LEU 73 2955 1 -0.691 HB3 LEU 73 2962 1 -0.231 HB3 LEU 73 2963 1 -0.698 HB3 LEU 73 2974 1 -0.271 HB3 LEU 73 3169 2 0.361 HB3 LEU 73 20 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, 1161 assignments. Deviations from chemical shift list: Dim Peaks Median Average Maximum RMSD Number Tolerance 1 1161 0.002 0.002 0.206 0.013 2 0.030 2 1161 0.000 0.000 0.029 0.002 0 0.030 3 1161 0.000 0.000 0.234 0.027 0 0.450 Atom Residue Shift Median Deviation Peaks HB3 LEU 73 0.972 0.924 0.206 4 1 shift with spread larger than tolerance. Peak Dim Deviation Atom Residue 1003 1 -0.206 HB3 LEU 73 1004 1 -0.083 HB3 LEU 73 2 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, 238 assignments. Deviations from chemical shift list: Dim Peaks Median Average Maximum RMSD Number Tolerance 1 238 0.004 0.005 0.030 0.013 0 0.030 2 238 0.000 0.000 0.000 0.000 0 0.030 3 238 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, 3246 assignments. Deviations from chemical shift list: Dim Peaks Median Average Maximum RMSD Number Tolerance 1 3246 0.000 0.001 0.698 0.030 19 0.030 2 3246 0.000 0.000 0.361 0.007 1 0.030 3 3246 0.000 0.000 0.297 0.037 0 0.450 Atom Residue Shift Median Deviation Peaks HB3 LEU 373 0.972 0.949 0.698 36 1 shift with spread larger than tolerance. Peak Dim Deviation Atom Residue 10236 1 -0.182 HB3 LEU 373 10241 1 -0.182 HB3 LEU 373 10242 1 -0.691 HB3 LEU 373 11777 1 -0.688 HB3 LEU 373 11781 1 0.329 HB3 LEU 373 11901 1 -0.203 HB3 LEU 373 11918 1 -0.202 HB3 LEU 373 11931 1 -0.172 HB3 LEU 373 11932 1 -0.252 HB3 LEU 373 12680 1 -0.225 HB3 LEU 373 12681 1 -0.041 HB3 LEU 373 12695 1 -0.225 HB3 LEU 373 12697 1 -0.225 HB3 LEU 373 12948 1 -0.231 HB3 LEU 373 12954 1 -0.231 HB3 LEU 373 12955 1 -0.691 HB3 LEU 373 12962 1 -0.231 HB3 LEU 373 12963 1 -0.698 HB3 LEU 373 12974 1 -0.271 HB3 LEU 373 13169 2 0.361 HB3 LEU 373 20 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, 1161 assignments. Deviations from chemical shift list: Dim Peaks Median Average Maximum RMSD Number Tolerance 1 1161 0.002 0.002 0.206 0.013 2 0.030 2 1161 0.000 0.000 0.029 0.002 0 0.030 3 1161 0.000 0.000 0.234 0.027 0 0.450 Atom Residue Shift Median Deviation Peaks HB3 LEU 373 0.972 0.924 0.206 4 1 shift with spread larger than tolerance. Peak Dim Deviation Atom Residue 11003 1 -0.206 HB3 LEU 373 11004 1 -0.083 HB3 LEU 373 2 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, 238 assignments. Deviations from chemical shift list: Dim Peaks Median Average Maximum RMSD Number Tolerance 1 238 0.004 0.005 0.030 0.013 0 0.030 2 238 0.000 0.000 0.000 0.000 0 0.030 3 238 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, 155 assignments. Deviations from chemical shift list: Dim Peaks Median Average Maximum RMSD Number Tolerance 1 155 0.000 -0.001 0.029 0.016 0 0.030 2 155 0.000 0.000 0.014 0.005 0 0.030 3 155 0.000 -0.005 0.297 0.036 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, 155 assignments. Deviations from chemical shift list: Dim Peaks Median Average Maximum RMSD Number Tolerance 1 155 0.000 -0.001 0.029 0.016 0 0.030 2 155 0.000 0.000 0.014 0.005 0 0.030 3 155 0.000 -0.005 0.297 0.036 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, 3246 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, 1161 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, 238 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, 3246 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, 1161 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, 238 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, 155 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, 155 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. 8600 upper limits added, 38/310 at lower/upper bound, average 4.19 A. Distance constraint file "znf42-in.upl" written, 8600 upper limits, 8600 assignments. Too restrictive distance constraints: limit dmin dmax Upper HA ASP 37 - QG PRO 38 3.97 4.11 6.06 Upper HA LEU 96 - HG2 PRO 97 3.92 4.11 6.06 Upper HB3 TRP 72 - HZ3 TRP 72 4.32 4.82 6.44 Upper HA ASP 337 - QG PRO 338 3.97 4.11 6.06 Upper HA LEU 396 - HG2 PRO 397 3.92 4.11 6.06 Upper HB3 TRP 372 - HZ3 TRP 372 4.32 4.82 6.44 Number of modified constraints: 4612 Distance constraint file "znf42.upl" written, 4612 upper limits, 4612 assignments. Sequence file "znf42.seq" read, 219 residues. Distance constraint file "znf42.upl" read, 4612 upper limits, 4612 assignments. Angle constraint file "znf42.aco" read, 270 constraints for 270 angles. 100 structures selected. 100 random structures created (seed 35671). Structure annealed in 61 s, f = 45.8608. Structure annealed in 60 s, f = 43.9053. Structure annealed in 62 s, f = 139.550. Structure annealed in 62 s, f = 49.3962. Structure annealed in 62 s, f = 49.7031. Structure annealed in 62 s, f = 136.597. Structure annealed in 61 s, f = 45.0136. Structure annealed in 61 s, f = 48.2043. Structure annealed in 62 s, f = 43.0898. Structure annealed in 61 s, f = 48.8813. Structure annealed in 62 s, f = 59.6951. Structure annealed in 62 s, f = 57.0420. Structure annealed in 60 s, f = 49.7588. Structure annealed in 61 s, f = 47.9057. Structure annealed in 61 s, f = 55.8247. Structure annealed in 61 s, f = 49.4518. Structure annealed in 61 s, f = 45.6651. Structure annealed in 61 s, f = 48.2520. Structure annealed in 61 s, f = 50.5836. Structure annealed in 60 s, f = 50.3168. Structure annealed in 62 s, f = 53.9055. Structure annealed in 61 s, f = 49.2752. Structure annealed in 61 s, f = 47.8948. Structure annealed in 62 s, f = 49.5677. Structure annealed in 61 s, f = 46.9528. Structure annealed in 61 s, f = 52.7013. Structure annealed in 62 s, f = 51.3945. Structure annealed in 61 s, f = 50.9190. Structure annealed in 62 s, f = 46.4560. Structure annealed in 61 s, f = 55.2674. Structure annealed in 61 s, f = 47.5063. Structure annealed in 60 s, f = 49.0171. Structure annealed in 61 s, f = 47.1563. Structure annealed in 61 s, f = 57.1582. Structure annealed in 61 s, f = 48.3858. Structure annealed in 61 s, f = 42.6357. Structure annealed in 61 s, f = 46.6901. Structure annealed in 57 s, f = 43.0457. Structure annealed in 61 s, f = 46.4157. Structure annealed in 61 s, f = 47.3677. Structure annealed in 62 s, f = 48.1191. Structure annealed in 62 s, f = 48.7613. Structure annealed in 62 s, f = 50.2788. Structure annealed in 61 s, f = 50.0326. Structure annealed in 62 s, f = 48.2580. Structure annealed in 61 s, f = 59.7134. Structure annealed in 62 s, f = 285.130. Structure annealed in 61 s, f = 47.1694. Structure annealed in 60 s, f = 51.1918. Structure annealed in 62 s, f = 49.6771. Structure annealed in 60 s, f = 46.9350. Structure annealed in 62 s, f = 50.2317. Structure annealed in 61 s, f = 46.5995. Structure annealed in 60 s, f = 45.2613. Structure annealed in 61 s, f = 45.4823. Structure annealed in 61 s, f = 43.4735. Structure annealed in 61 s, f = 57.8544. Structure annealed in 61 s, f = 45.4957. Structure annealed in 61 s, f = 46.5944. Structure annealed in 62 s, f = 60.4655. Structure annealed in 61 s, f = 49.3024. Structure annealed in 61 s, f = 46.2760. Structure annealed in 62 s, f = 52.2776. Structure annealed in 61 s, f = 47.7979. Structure annealed in 61 s, f = 52.5030. Structure annealed in 62 s, f = 46.3759. Structure annealed in 61 s, f = 49.6537. Structure annealed in 60 s, f = 59.1947. Structure annealed in 60 s, f = 49.0303. Structure annealed in 63 s, f = 50.5072. Structure annealed in 61 s, f = 56.9194. Structure annealed in 61 s, f = 47.1746. Structure annealed in 61 s, f = 47.3580. Structure annealed in 61 s, f = 47.8806. Structure annealed in 62 s, f = 47.5568. Structure annealed in 60 s, f = 48.6240. Structure annealed in 61 s, f = 48.3027. Structure annealed in 61 s, f = 46.7677. Structure annealed in 62 s, f = 149.470. Structure annealed in 62 s, f = 43.7962. Structure annealed in 62 s, f = 63.0301. Structure annealed in 61 s, f = 48.1802. Structure annealed in 58 s, f = 47.0125. Structure annealed in 61 s, f = 48.8230. Structure annealed in 60 s, f = 49.5270. Structure annealed in 60 s, f = 44.9558. Structure annealed in 61 s, f = 47.4885. Structure annealed in 60 s, f = 52.8200. Structure annealed in 62 s, f = 46.5235. Structure annealed in 61 s, f = 46.1633. Structure annealed in 62 s, f = 44.7577. Structure annealed in 61 s, f = 47.3351. Structure annealed in 61 s, f = 51.6103. Structure annealed in 61 s, f = 44.3754. Structure annealed in 61 s, f = 50.2122. Structure annealed in 61 s, f = 48.4897. Structure annealed in 61 s, f = 72.3826. Structure annealed in 61 s, f = 48.6362. Structure annealed in 61 s, f = 49.5818. Structure annealed in 59 s, f = 47.4679. 100 structures finished in 2318 s (23 s/structure). Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 42.64 212 0.0448 0.85 20 37.4 0.28 12 2.6282 18.72 2 43.05 224 0.0451 0.85 18 37.5 0.29 12 2.6327 18.85 3 43.09 213 0.0450 0.85 20 37.9 0.29 13 2.6069 18.77 4 43.47 214 0.0457 0.85 20 36.8 0.28 11 2.5232 18.51 5 43.80 229 0.0452 0.82 17 37.6 0.30 15 2.8227 18.58 6 43.91 229 0.0455 0.78 17 38.3 0.29 11 2.7351 18.69 7 44.38 222 0.0454 0.85 21 40.1 0.30 11 2.6165 18.88 8 44.76 228 0.0455 0.87 21 40.1 0.45 11 2.6410 18.50 9 44.96 223 0.0463 0.89 18 38.6 0.29 12 2.6041 18.64 10 45.01 234 0.0458 0.85 23 40.0 0.30 12 2.6693 19.01 11 45.26 226 0.0457 0.84 23 41.9 0.30 11 2.5967 18.91 12 45.48 221 0.0453 0.83 30 43.1 0.32 13 2.6667 18.89 13 45.50 234 0.0459 0.86 21 40.7 0.31 13 2.6493 18.67 14 45.67 232 0.0463 0.81 20 40.6 0.30 12 2.5798 18.49 15 45.86 217 0.0461 0.84 19 41.3 0.32 13 2.6783 19.01 16 46.16 224 0.0456 0.84 28 41.9 0.45 14 2.7760 18.43 17 46.28 232 0.0469 0.84 23 39.7 0.33 12 2.6166 18.85 18 46.38 223 0.0464 0.85 24 40.6 0.47 13 2.6100 18.70 19 46.42 230 0.0466 0.83 23 40.1 0.30 13 2.7285 18.50 20 46.46 228 0.0469 0.88 20 40.0 0.28 14 2.6979 18.92 Ave 44.93 225 0.0458 0.84 21 39.7 0.32 12 2.6540 18.73 +/- 1.21 7 0.0006 0.02 3 1.7 0.06 1 0.0689 0.18 Min 42.64 212 0.0448 0.78 17 36.8 0.28 11 2.5232 18.43 Max 46.46 234 0.0469 0.89 30 43.1 0.47 15 2.8227 19.01 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 ------ --- --- --- --- 1 140 10 2 0 2 134 15 3 0 3 137 14 1 0 4 139 12 0 1 (GLU 125) 5 135 14 2 1 (ASP 37) 6 136 15 0 1 (ASP 37) 7 135 16 1 0 8 135 17 0 0 9 137 15 0 0 10 137 15 0 0 11 133 18 1 0 12 137 14 1 0 13 136 16 0 0 14 133 17 1 1 (ASP 37) 15 135 16 1 0 16 134 18 0 0 17 136 14 2 0 18 131 21 0 0 19 136 15 1 0 20 133 19 0 0 all 89.1% 10.2% 0.5% 0.1% Postscript file "znf42.rama" written.