___________________________________________________________________ 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, 3512 peaks, 2846 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 2846 0.000 0.002 0.050 0.010 1 0.030 2 3239 0.000 0.000 0.029 0.004 0 0.030 3 3239 0.000 0.001 0.297 0.038 0 0.450 Atom Residue Shift Median Deviation Peaks HG LEU 73 0.790 0.790 0.050 15 1 shift with spread larger than tolerance. Peak Dim Deviation Atom Residue 1932 1 -0.050 HG LEU 73 1 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, 904 assignments. Deviations from chemical shift list: Dim Peaks Median Average Maximum RMSD Number Tolerance 1 904 0.002 0.002 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, 180 assignments. Deviations from chemical shift list: Dim Peaks Median Average Maximum RMSD Number Tolerance 1 180 0.003 0.004 0.030 0.012 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, 3512 peaks, 2846 assignments. Deviations from chemical shift list: Dim Peaks Median Average Maximum RMSD Number Tolerance 1 2846 0.000 0.002 0.050 0.010 1 0.030 2 3239 0.000 0.000 0.029 0.004 0 0.030 3 3239 0.000 0.001 0.297 0.038 0 0.450 Atom Residue Shift Median Deviation Peaks HG LEU 373 0.790 0.790 0.050 15 1 shift with spread larger than tolerance. Peak Dim Deviation Atom Residue 11932 1 -0.050 HG LEU 373 1 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, 904 assignments. Deviations from chemical shift list: Dim Peaks Median Average Maximum RMSD Number Tolerance 1 904 0.002 0.002 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, 180 assignments. Deviations from chemical shift list: Dim Peaks Median Average Maximum RMSD Number Tolerance 1 180 0.003 0.004 0.030 0.012 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, 3512 peaks, 2846 assignments. 3512 of 3512 peaks, 3512 of 3512 assignments selected. Volume of 3512 peaks set. Calibration constant for peak list 1: 1.88E+07 Upper limit set for 3512 peaks. Distance bounds: -2.99 A: 440 12.5% 3.00-3.99 A: 1166 33.2% 4.00-4.99 A: 1348 38.4% 5.00-5.99 A: 558 15.9% 6.00- A: 0 0.0% All: 3512 100.0% Chemical shift list "znf42.prot" read, 1976 chemical shifts. Peak list "n15no.peaks" read, 1293 peaks, 904 assignments. 1293 of 4805 peaks, 1293 of 4805 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, 180 assignments. 281 of 5086 peaks, 281 of 5086 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, 3512 peaks, 2846 assignments. 3512 of 8598 peaks, 3512 of 8598 assignments selected. Volume of 3512 peaks set. Calibration constant for peak list 4: 1.88E+07 Upper limit set for 3512 peaks. Distance bounds: -2.99 A: 440 12.5% 3.00-3.99 A: 1166 33.2% 4.00-4.99 A: 1348 38.4% 5.00-5.99 A: 558 15.9% 6.00- A: 0 0.0% All: 3512 100.0% Chemical shift list "znf42.prot" read, 1976 chemical shifts. Peak list "n15nob.peaks" read, 1293 peaks, 904 assignments. 1293 of 9891 peaks, 1293 of 9891 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, 180 assignments. 281 of 10172 peaks, 281 of 10172 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% 10172 of 10172 peaks, 10172 of 10172 assignments selected. 7002 upper limits added, 36/258 at lower/upper bound, average 4.18 A. Distance constraint file "znf42-in.upl" written, 7002 upper limits, 7002 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: 3818 Distance constraint file "znf42.upl" written, 3818 upper limits, 3818 assignments. Sequence file "znf42.seq" read, 219 residues. Distance constraint file "znf42.upl" read, 3818 upper limits, 3818 assignments. Angle constraint file "znf42.aco" read, 270 constraints for 270 angles. 100 structures selected. 100 random structures created (seed 35671). Structure annealed in 62 s, f = 122.262. Structure annealed in 61 s, f = 210.636. Structure annealed in 61 s, f = 113.195. Structure annealed in 62 s, f = 111.086. Structure annealed in 61 s, f = 132.540. Structure annealed in 63 s, f = 143.006. Structure annealed in 61 s, f = 210.928. Structure annealed in 61 s, f = 114.118. Structure annealed in 61 s, f = 118.552. Structure annealed in 61 s, f = 116.913. Structure annealed in 63 s, f = 133.161. Structure annealed in 62 s, f = 117.504. Structure annealed in 62 s, f = 115.061. Structure annealed in 62 s, f = 115.444. Structure annealed in 61 s, f = 133.084. Structure annealed in 62 s, f = 114.056. Structure annealed in 62 s, f = 120.444. Structure annealed in 62 s, f = 133.294. Structure annealed in 62 s, f = 109.005. Structure annealed in 63 s, f = 225.139. Structure annealed in 62 s, f = 124.185. Structure annealed in 62 s, f = 142.610. Structure annealed in 62 s, f = 128.318. Structure annealed in 61 s, f = 122.175. Structure annealed in 63 s, f = 134.028. Structure annealed in 61 s, f = 161.392. Structure annealed in 63 s, f = 141.148. Structure annealed in 64 s, f = 132.010. Structure annealed in 62 s, f = 168.787. Structure annealed in 62 s, f = 128.131. Structure annealed in 62 s, f = 135.928. Structure annealed in 62 s, f = 115.878. Structure annealed in 61 s, f = 142.776. Structure annealed in 62 s, f = 129.170. Structure annealed in 62 s, f = 148.131. Structure annealed in 61 s, f = 275.969. Structure annealed in 63 s, f = 147.588. Structure annealed in 62 s, f = 114.965. Structure annealed in 63 s, f = 120.274. Structure annealed in 62 s, f = 136.894. Structure annealed in 62 s, f = 139.195. Structure annealed in 62 s, f = 159.641. Structure annealed in 62 s, f = 111.925. Structure annealed in 62 s, f = 128.227. Structure annealed in 61 s, f = 106.315. Structure annealed in 62 s, f = 153.068. Structure annealed in 61 s, f = 115.187. Structure annealed in 62 s, f = 131.154. Structure annealed in 62 s, f = 127.462. Structure annealed in 61 s, f = 122.455. Structure annealed in 62 s, f = 119.627. Structure annealed in 62 s, f = 133.939. Structure annealed in 62 s, f = 143.693. Structure annealed in 62 s, f = 110.243. Structure annealed in 61 s, f = 115.571. Structure annealed in 61 s, f = 106.769. Structure annealed in 62 s, f = 168.858. Structure annealed in 62 s, f = 125.459. Structure annealed in 63 s, f = 115.210. Structure annealed in 61 s, f = 120.961. Structure annealed in 61 s, f = 124.974. Structure annealed in 62 s, f = 121.407. Structure annealed in 62 s, f = 130.294. Structure annealed in 61 s, f = 129.325. Structure annealed in 63 s, f = 130.270. Structure annealed in 62 s, f = 123.897. Structure annealed in 62 s, f = 160.587. Structure annealed in 63 s, f = 122.826. Structure annealed in 62 s, f = 137.250. Structure annealed in 61 s, f = 133.598. Structure annealed in 62 s, f = 110.639. Structure annealed in 62 s, f = 109.514. Structure annealed in 61 s, f = 122.578. Structure annealed in 62 s, f = 129.922. Structure annealed in 62 s, f = 137.524. Structure annealed in 61 s, f = 106.672. Structure annealed in 63 s, f = 127.822. Structure annealed in 63 s, f = 121.054. Structure annealed in 62 s, f = 151.668. Structure annealed in 63 s, f = 112.013. Structure annealed in 63 s, f = 232.768. Structure annealed in 62 s, f = 145.971. Structure annealed in 62 s, f = 142.736. Structure annealed in 58 s, f = 106.621. Structure annealed in 63 s, f = 230.628. Structure annealed in 62 s, f = 111.393. Structure annealed in 62 s, f = 120.169. Structure annealed in 63 s, f = 203.206. Structure annealed in 62 s, f = 129.058. Structure annealed in 61 s, f = 113.118. Structure annealed in 62 s, f = 136.731. Structure annealed in 62 s, f = 138.102. Structure annealed in 60 s, f = 117.923. Structure annealed in 62 s, f = 131.539. Structure annealed in 61 s, f = 115.049. Structure annealed in 62 s, f = 159.757. Structure annealed in 62 s, f = 116.182. Structure annealed in 61 s, f = 139.260. Structure annealed in 61 s, f = 111.238. Structure annealed in 61 s, f = 135.791. 100 structures finished in 1576 s (15 s/structure). Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 106.31 215 0.0728 2.36 90 73.7 0.61 29 3.9794 23.05 2 106.62 180 0.0732 2.45 93 70.4 0.55 28 4.4797 25.63 3 106.67 209 0.0732 2.23 85 74.1 0.84 34 4.1912 26.21 4 106.77 214 0.0731 2.21 90 72.5 0.76 25 4.0990 26.79 5 109.01 215 0.0730 2.12 100 79.4 0.79 29 3.8907 19.86 6 109.51 207 0.0726 2.31 105 75.2 0.77 31 4.2357 22.00 7 110.24 191 0.0727 2.67 116 81.0 0.61 32 4.0545 22.55 8 110.64 219 0.0731 2.28 96 81.4 0.69 30 4.1355 26.60 9 111.09 207 0.0740 2.16 125 81.0 0.65 32 3.9065 25.97 10 111.24 218 0.0756 2.52 95 74.5 0.54 25 3.8843 24.91 11 111.39 215 0.0762 2.66 89 72.6 0.54 25 4.0502 29.39 12 111.92 216 0.0718 2.13 108 82.8 0.80 33 4.2647 22.78 13 112.01 216 0.0764 2.54 100 73.4 0.54 28 3.7590 24.00 14 113.12 206 0.0717 2.24 122 87.7 0.89 27 3.7675 20.22 15 113.20 208 0.0734 2.26 116 81.1 0.78 32 4.2412 23.97 16 114.06 225 0.0773 2.62 83 73.0 0.49 28 4.3165 22.40 17 114.12 201 0.0722 2.27 130 84.5 0.78 30 4.2868 23.97 18 114.97 224 0.0772 2.38 98 78.7 0.49 24 3.6869 20.23 19 115.05 209 0.0760 2.43 103 76.1 0.65 26 4.4058 26.46 20 115.06 204 0.0723 2.43 128 85.8 0.68 31 4.5992 33.72 Ave 111.15 210 0.0739 2.36 104 77.9 0.67 29 4.1117 24.53 +/- 2.86 10 0.0018 0.17 14 4.9 0.12 3 0.2434 3.22 Min 106.31 180 0.0717 2.12 83 70.4 0.49 24 3.6869 19.86 Max 115.06 225 0.0773 2.67 130 87.7 0.89 34 4.5992 33.72 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 ------ --- --- --- --- 1 137 14 1 0 2 139 12 1 0 3 136 15 0 1 (GLU 125) 4 138 14 0 0 5 136 14 0 2 (ASP 37, ARG 78) 6 137 12 2 1 (ARG 424) 7 132 17 2 1 (ASP 37) 8 138 7 4 3 (ASP 37, ASP 337, ARG 378) 9 139 8 4 1 (ARG 78) 10 127 15 8 2 (ASP 37, ASP 337) 11 137 11 4 0 12 138 14 0 0 13 133 16 3 0 14 137 12 1 2 (ARG 78, ARG 424) 15 135 15 2 0 16 141 10 1 0 17 139 11 2 0 18 137 11 3 1 (ARG 74) 19 138 11 1 2 (SER 336, ASP 337) 20 137 14 1 0 all 89.8% 8.3% 1.3% 0.5% Postscript file "znf42.rama" written.