___________________________________________________________________ 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, 2612 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 2612 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, 822 assignments. Deviations from chemical shift list: Dim Peaks Median Average Maximum RMSD Number Tolerance 1 822 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, 152 assignments. Deviations from chemical shift list: Dim Peaks Median Average Maximum RMSD Number Tolerance 1 152 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, 2612 assignments. Deviations from chemical shift list: Dim Peaks Median Average Maximum RMSD Number Tolerance 1 2612 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, 822 assignments. Deviations from chemical shift list: Dim Peaks Median Average Maximum RMSD Number Tolerance 1 822 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, 152 assignments. Deviations from chemical shift list: Dim Peaks Median Average Maximum RMSD Number Tolerance 1 152 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, 2612 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, 822 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, 152 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, 2612 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, 822 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, 152 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. 6388 upper limits added, 36/224 at lower/upper bound, average 4.14 A. Distance constraint file "znf42-in.upl" written, 6388 upper limits, 6388 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: 3322 Distance constraint file "znf42.upl" written, 3322 upper limits, 3322 assignments. Sequence file "znf42.seq" read, 219 residues. Distance constraint file "znf42.upl" read, 3322 upper limits, 3322 assignments. Angle constraint file "znf42.aco" read, 270 constraints for 270 angles. 100 structures selected. 100 random structures created (seed 35671). Structure annealed in 56 s, f = 52.9749. Structure annealed in 54 s, f = 34.1169. Structure annealed in 56 s, f = 88.9583. Structure annealed in 57 s, f = 117.051. Structure annealed in 53 s, f = 29.5546. Structure annealed in 53 s, f = 31.8910. Structure annealed in 57 s, f = 118.525. Structure annealed in 56 s, f = 31.5309. Structure annealed in 55 s, f = 39.6180. Structure annealed in 54 s, f = 29.4210. Structure annealed in 58 s, f = 226.818. Structure annealed in 52 s, f = 36.6290. Structure annealed in 60 s, f = 282.925. Structure annealed in 57 s, f = 78.8118. Structure annealed in 57 s, f = 106.571. Structure annealed in 56 s, f = 34.2149. Structure annealed in 53 s, f = 41.2446. Structure annealed in 56 s, f = 151.542. Structure annealed in 54 s, f = 55.9898. Structure annealed in 55 s, f = 37.4241. Structure annealed in 55 s, f = 56.9781. Structure annealed in 55 s, f = 29.8685. Structure annealed in 56 s, f = 44.5348. Structure annealed in 54 s, f = 31.7973. Structure annealed in 54 s, f = 32.9071. Structure annealed in 55 s, f = 35.8311. Structure annealed in 54 s, f = 32.1675. Structure annealed in 51 s, f = 31.7559. Structure annealed in 56 s, f = 32.7286. Structure annealed in 56 s, f = 27.3398. Structure annealed in 53 s, f = 28.6639. Structure annealed in 54 s, f = 32.3510. Structure annealed in 54 s, f = 45.4251. Structure annealed in 55 s, f = 26.0000. Structure annealed in 56 s, f = 27.8511. Structure annealed in 54 s, f = 44.4556. Structure annealed in 54 s, f = 40.7633. Structure annealed in 55 s, f = 26.6566. Structure annealed in 55 s, f = 102.218. Structure annealed in 55 s, f = 29.3717. Structure annealed in 54 s, f = 31.8292. Structure annealed in 58 s, f = 97.2842. Structure annealed in 55 s, f = 28.9915. Structure annealed in 52 s, f = 39.4686. Structure annealed in 55 s, f = 51.9389. Structure annealed in 55 s, f = 39.5605. Structure annealed in 53 s, f = 31.2369. Structure annealed in 54 s, f = 39.4323. Structure annealed in 55 s, f = 28.2648. Structure annealed in 53 s, f = 31.9020. Structure annealed in 55 s, f = 27.5682. Structure annealed in 57 s, f = 169.986. Structure annealed in 57 s, f = 112.321. Structure annealed in 56 s, f = 133.931. Structure annealed in 54 s, f = 28.8559. Structure annealed in 56 s, f = 31.0840. Structure annealed in 58 s, f = 122.240. Structure annealed in 56 s, f = 30.0668. Structure annealed in 55 s, f = 55.8253. Structure annealed in 55 s, f = 29.6836. Structure annealed in 53 s, f = 36.6806. Structure annealed in 55 s, f = 31.3515. Structure annealed in 54 s, f = 27.4460. Structure annealed in 55 s, f = 28.9139. Structure annealed in 55 s, f = 30.5710. Structure annealed in 54 s, f = 29.3742. Structure annealed in 55 s, f = 37.6491. Structure annealed in 55 s, f = 33.6606. Structure annealed in 53 s, f = 31.6381. Structure annealed in 55 s, f = 39.4018. Structure annealed in 54 s, f = 33.0574. Structure annealed in 56 s, f = 29.6660. Structure annealed in 57 s, f = 81.2708. Structure annealed in 56 s, f = 30.1120. Structure annealed in 54 s, f = 32.9505. Structure annealed in 55 s, f = 29.9801. Structure annealed in 54 s, f = 32.2313. Structure annealed in 55 s, f = 42.6143. Structure annealed in 55 s, f = 33.5164. Structure annealed in 54 s, f = 28.6594. Structure annealed in 54 s, f = 30.6433. Structure annealed in 56 s, f = 152.441. Structure annealed in 54 s, f = 32.1065. Structure annealed in 57 s, f = 133.610. Structure annealed in 55 s, f = 37.2236. Structure annealed in 53 s, f = 31.0784. Structure annealed in 56 s, f = 34.3098. Structure annealed in 55 s, f = 28.6963. Structure annealed in 58 s, f = 83.4403. Structure annealed in 54 s, f = 29.4343. Structure annealed in 54 s, f = 29.7383. Structure annealed in 54 s, f = 29.3705. Structure annealed in 55 s, f = 40.5783. Structure annealed in 55 s, f = 30.8168. Structure annealed in 56 s, f = 31.3851. Structure annealed in 54 s, f = 27.7973. Structure annealed in 53 s, f = 28.0737. Structure annealed in 51 s, f = 33.4962. Structure annealed in 54 s, f = 28.9485. Structure annealed in 52 s, f = 117.859. 100 structures finished in 1387 s (13 s/structure). Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 26.00 126 0.0411 0.76 10 25.4 0.29 15 2.5519 18.35 2 26.66 120 0.0412 0.81 11 27.5 0.25 14 2.5394 18.70 3 27.34 127 0.0418 0.75 9 27.2 0.45 18 2.5650 18.00 4 27.45 135 0.0420 0.64 12 26.6 0.40 11 2.5565 18.81 5 27.57 125 0.0414 0.83 14 29.3 0.48 11 2.5367 19.06 6 27.80 131 0.0424 0.63 8 28.3 0.38 13 2.5317 17.97 7 27.85 134 0.0422 0.63 8 29.1 0.33 14 2.5570 17.76 8 28.07 136 0.0424 0.64 9 28.1 0.48 12 2.5583 18.52 9 28.26 132 0.0420 0.62 9 29.5 0.48 15 2.5350 18.44 10 28.66 133 0.0419 0.64 13 30.5 0.47 18 2.6448 18.47 11 28.66 126 0.0426 0.80 17 29.8 0.30 13 2.4799 18.77 12 28.70 132 0.0414 0.63 12 30.6 0.41 15 2.7889 19.08 13 28.86 127 0.0424 0.62 13 30.6 0.39 12 2.5042 18.32 14 28.91 132 0.0426 0.82 12 29.5 0.44 15 2.6686 18.48 15 28.95 129 0.0419 0.66 15 30.6 0.48 16 2.6948 17.89 16 28.99 129 0.0417 0.75 17 31.1 0.44 18 2.6808 17.80 17 29.37 126 0.0413 0.81 19 32.2 0.46 17 2.6964 18.47 18 29.37 127 0.0427 0.72 12 29.6 0.47 15 2.6752 20.70 19 29.37 133 0.0429 0.63 14 31.0 0.45 13 2.5058 18.46 20 29.42 139 0.0441 0.88 9 28.3 0.26 17 2.6356 18.61 Ave 28.31 130 0.0421 0.71 12 29.2 0.41 15 2.5953 18.53 +/- 0.93 4 0.0007 0.09 3 1.7 0.08 2 0.0812 0.62 Min 26.00 120 0.0411 0.62 8 25.4 0.25 11 2.4799 17.76 Max 29.42 139 0.0441 0.88 19 32.2 0.48 18 2.7889 20.70 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 ------ --- --- --- --- 1 139 13 0 0 2 132 19 1 0 3 140 11 1 0 4 137 10 4 1 (ASP 337) 5 139 11 2 0 6 141 8 2 1 (SER 36) 7 138 10 3 1 (GLU 425) 8 141 8 2 1 (ASP 37) 9 140 9 2 1 (ASP 37) 10 140 9 3 0 11 140 11 1 0 12 138 12 2 0 13 139 10 2 1 (ASP 337) 14 141 10 1 0 15 136 12 4 0 16 136 11 4 1 (GLU 125) 17 140 8 4 0 18 137 14 1 0 19 140 10 2 0 20 138 13 1 0 all 91.2% 7.2% 1.4% 0.2% Postscript file "znf42.rama" written.