___________________________________________________________________ CYANA 2.1 (intel) Copyright (c) 2002-05 Peter Guntert. All rights reserved. ___________________________________________________________________ Library file "/usr/local/lib/cyana-2.1/lib/cyana.lib" read, 37 residue types. Sequence file "at5g39720.seq" read, 173 residues. ------------------------------------------------------------ Proton list: at5g39720 Chemical shift list "at5g39720.prot" read, 1547 chemical shifts. Residue missing shifts GLY 1 H QA HIS 2 H HA QB HD2 HE1 HIS 3 H HA QB HD2 HE1 HIS 4 H HA QB HD2 HE1 HIS 5 HA QB HD2 HE1 HIS 6 H HA QB HD2 HE1 HIS 7 H HB2 HD2 HE1 LEU 8 HB2 GLU 9 HG2 CYS 10 HG SER 11 HB2 ASP 13 HB2 SER 14 HB2 GLN 16 HG2 HIS 18 HB2 PHE 21 HZ GLY 24 H QA SER 25 H HA QB PHE 26 QE HZ PRO 29 QG MET 35 HB2 HG2 QE LEU 36 QD1 ARG 38 HG2 HD3 PRO 40 HB2 GLU 41 HB2 PHE 50 HZ ARG 52 HB2 QG QD PHE 53 HZ ARG 54 HG2 LEU 55 H HA QB HG QQD LYS 56 H HA QB QG QD QE GLY 57 H QA ARG 58 QB QG QD TYR 60 QB QR PRO 61 QB QG QD CYS 62 HG PRO 65 QG QD GLU 67 HB2 HG2 LYS 68 HG2 HD2 HE2 LYS 74 HG2 LEU 76 QD1 MET 77 QE SER 81 HB2 GLU 83 HB2 HG2 GLU 85 HB2 GLU 96 HG2 VAL 103 QG1 ARG 104 HD2 GLU 105 HG2 SER 108 HB2 GLU 109 HB2 LYS 110 HD2 HE2 MET 111 QE LYS 114 QG HD2 HE2 TYR 116 HB2 MET 117 HB2 QE LYS 121 HG2 HD2 ASP 123 HB2 PRO 124 HG2 HD2 ASP 125 HB2 MET 126 HA QB QG QE PHE 127 HB2 QE HZ GLU 129 HB2 HG2 TRP 130 HA HE3 ASN 131 H HA QB PHE 132 HZ GLU 134 HB2 TRP 135 HE3 HZ3 LYS 136 HA HB2 HG2 QD HE2 ARG 137 HB2 HIS 139 HD2 HE1 LYS 140 QB HG2 HD2 QE LYS 141 HB2 HG2 HE2 LYS 142 HB2 HG2 QD HE2 PHE 143 QE HZ GLU 145 HB2 LYS 148 HB2 HG2 HD2 HE2 LYS 149 HA QB QG QD QE MET 151 HB2 QE GLU 152 HB2 CYS 153 HB2 HG LYS 154 HB2 HG2 HD2 HE2 LYS 155 HG2 HD2 HE2 LYS 156 HA QB QG QD QE PRO 157 HG2 GLY 161 HA2 ASN 162 HB2 ASP 163 HB2 ASP 164 HA QB ILE 165 H HA HB QG2 QG1 QD1 SER 166 H HA QB HIS 167 H HA QB VAL 168 H HA HB QQG LEU 169 H HA QB HG QQD ARG 170 HA QB QG QD GLU 171 H HG2 ASP 172 HB2 GLN 173 HA QB QG 221 missing chemical shifts, completeness 77.2%. ------------------------------------------------------------ Peak list : c13no Proton list: at5g39720 Chemical shift list "at5g39720.prot" read, 1547 chemical shifts. *** WARNING: Inconsistent heavy atom assignment for peak 897. *** WARNING: Inconsistent heavy atom assignment for peak 1525. *** WARNING: Assignment of peak 3021 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 3043. *** WARNING: Inconsistent heavy atom assignment for peak 3681. *** WARNING: Assignment of peak 3683 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 3683. *** WARNING: Assignment of peak 3685 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 3685. *** WARNING: Assignment of peak 3686 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 3686. *** WARNING: Assignment of peak 3687 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 3687. *** WARNING: Assignment of peak 3688 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 3688. *** WARNING: Assignment of peak 3689 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 3689. *** WARNING: Assignment of peak 3690 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 3690. *** WARNING: Assignment of peak 3696 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 3696. *** WARNING: Assignment of peak 3697 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 3697. *** WARNING: Assignment of peak 3698 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 3698. *** WARNING: Assignment of peak 3699 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 3699. *** WARNING: Assignment of peak 3700 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 3700. *** WARNING: Assignment of peak 3701 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 3701. *** WARNING: Assignment of peak 3703 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 3703. *** WARNING: Inconsistent heavy atom assignment for peak 3743. *** WARNING: Inconsistent heavy atom assignment for peak 3744. *** WARNING: Inconsistent heavy atom assignment for peak 3745. *** WARNING: Inconsistent heavy atom assignment for peak 3752. *** WARNING: Assignment of peak 3766 not found in chemical shift list. *** WARNING: Assignment of peak 3767 not found in chemical shift list. *** WARNING: Assignment of peak 3768 not found in chemical shift list. Peak list "c13no.peaks" read, 2991 peaks, 2205 assignments. Atom Shift Dev Mean +/- Minimum Maximum QG GLU 91 0.205 10.42 2.29 0.20 1.48 2.79 HB2 GLU 94 0.734 5.63 2.03 0.23 0.72 2.90 NE ARG 104 76.896 4.25 84.33 1.75 78.96 89.30 NH2 ARG 104 6.391 50.25 71.72 1.30 70.00 74.30 4 shifts outside expected range. Deviations from chemical shift list: Dim Peaks Median Average Maximum RMSD Number Tolerance 1 2206 0.003 0.003 0.044 0.013 2 0.040 2 2359 -0.003 -0.005 0.077 0.010 9 0.030 3 2359 -0.014 -5.762 965.549 74.384 18 0.450 Atom Residue Shift Median Deviation Peaks CB LEU 87 41.054 40.993 6.956 18 HE3 LYS 110 2.932 2.959 0.044 3 QG2 VAL 113 0.828 0.819 0.042 11 HA TRP 118 4.754 4.677 0.077 1 4 shifts with spread larger than tolerance. Peak Dim Deviation Atom Residue 922 2 -0.077 HA TRP 118 1429 2 0.031 QD1 ILE 32 1431 2 0.031 QD1 ILE 32 3683 3 -965.549 CB TRP 118 3685 3 -965.549 CB TRP 118 3686 3 -965.549 CB TRP 118 3687 3 -965.549 CB TRP 118 3688 3 -965.549 CB TRP 118 3689 3 -965.549 CB TRP 118 3690 3 -965.549 CB TRP 118 3696 3 -965.549 CB TRP 118 3697 3 -965.549 CB TRP 118 3698 3 -965.549 CB TRP 118 3699 3 -965.549 CB TRP 118 3700 3 -965.549 CB TRP 118 3701 3 -965.549 CB TRP 118 3703 3 -965.549 CB TRP 118 3729 1 0.044 HE3 LYS 110 3743 3 -6.956 CB LEU 87 3744 3 -6.956 CB LEU 87 3745 3 -6.956 CB LEU 87 3752 3 -6.956 CB LEU 87 3770 2 0.031 QD1 ILE 32 3771 2 0.031 QD1 ILE 32 3772 2 0.031 QD1 ILE 32 3773 2 0.031 QD1 ILE 32 3777 2 0.031 QD1 ILE 32 3778 2 0.031 QD1 ILE 32 3801 1 -0.042 QG2 VAL 113 29 deviations larger than tolerance. ------------------------------------------------------------ Peak list : n15no Proton list: at5g39720 Chemical shift list "at5g39720.prot" read, 1547 chemical shifts. Peak list "n15no.peaks" read, 1788 peaks, 1233 assignments. Deviations from chemical shift list: Dim Peaks Median Average Maximum RMSD Number Tolerance 1 1233 0.005 0.006 0.032 0.014 0 0.040 2 1308 0.000 0.001 0.029 0.005 0 0.030 3 1308 0.013 0.012 0.276 0.055 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: at5g39720 Chemical shift list "at5g39720.prot" read, 1547 chemical shifts. *** WARNING: Inconsistent heavy atom assignment for peak 248. *** WARNING: Inconsistent heavy atom assignment for peak 713. Peak list "c13ar.peaks" read, 554 peaks, 157 assignments. Deviations from chemical shift list: Dim Peaks Median Average Maximum RMSD Number Tolerance 1 157 0.006 0.004 0.079 0.015 1 0.040 2 187 -0.006 -0.007 0.019 0.009 0 0.030 3 187 0.000 0.001 0.120 0.012 0 0.450 Atom Residue Shift Median Deviation Peaks HA TRP 118 4.754 4.675 0.079 1 1 shift with spread larger than tolerance. Peak Dim Deviation Atom Residue 307 1 -0.079 HA TRP 118 1 deviations larger than tolerance. Chemical shift list "at5g39720.prot" read, 1547 chemical shifts. *** WARNING: Inconsistent heavy atom assignment for peak 897. *** WARNING: Inconsistent heavy atom assignment for peak 1525. *** WARNING: Assignment of peak 3021 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 3043. *** WARNING: Inconsistent heavy atom assignment for peak 3681. *** WARNING: Assignment of peak 3683 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 3683. *** WARNING: Assignment of peak 3685 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 3685. *** WARNING: Assignment of peak 3686 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 3686. *** WARNING: Assignment of peak 3687 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 3687. *** WARNING: Assignment of peak 3688 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 3688. *** WARNING: Assignment of peak 3689 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 3689. *** WARNING: Assignment of peak 3690 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 3690. *** WARNING: Assignment of peak 3696 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 3696. *** WARNING: Assignment of peak 3697 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 3697. *** WARNING: Assignment of peak 3698 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 3698. *** WARNING: Assignment of peak 3699 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 3699. *** WARNING: Assignment of peak 3700 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 3700. *** WARNING: Assignment of peak 3701 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 3701. *** WARNING: Assignment of peak 3703 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 3703. *** WARNING: Inconsistent heavy atom assignment for peak 3743. *** WARNING: Inconsistent heavy atom assignment for peak 3744. *** WARNING: Inconsistent heavy atom assignment for peak 3745. *** WARNING: Inconsistent heavy atom assignment for peak 3752. *** WARNING: Assignment of peak 3766 not found in chemical shift list. *** WARNING: Assignment of peak 3767 not found in chemical shift list. *** WARNING: Assignment of peak 3768 not found in chemical shift list. Peak list "c13no.peaks" read, 2991 peaks, 2205 assignments. 2991 of 2991 peaks, 2991 of 2991 assignments selected. Volume of 2991 peaks set. Calibration constant for peak list 1: 1.12E+07 Upper limit set for 2991 peaks. Distance bounds: -2.99 A: 388 13.0% 3.00-3.99 A: 1012 33.8% 4.00-4.99 A: 1300 43.5% 5.00-5.99 A: 291 9.7% 6.00- A: 0 0.0% All: 2991 100.0% Chemical shift list "at5g39720.prot" read, 1547 chemical shifts. Peak list "n15no.peaks" read, 1788 peaks, 1233 assignments. 1788 of 4779 peaks, 1788 of 4779 assignments selected. Volume of 1788 peaks set. Calibration constant for peak list 2: 8.33E+06 Upper limit set for 1788 peaks. Distance bounds: -2.99 A: 161 9.0% 3.00-3.99 A: 614 34.3% 4.00-4.99 A: 841 47.0% 5.00-5.99 A: 172 9.6% 6.00- A: 0 0.0% All: 1788 100.0% Chemical shift list "at5g39720.prot" read, 1547 chemical shifts. *** WARNING: Inconsistent heavy atom assignment for peak 248. *** WARNING: Inconsistent heavy atom assignment for peak 713. Peak list "c13ar.peaks" read, 554 peaks, 157 assignments. 554 of 5333 peaks, 554 of 5333 assignments selected. Volume of 554 peaks set. Calibration constant for peak list 3: 4.61E+06 Upper limit set for 554 peaks. Distance bounds: -2.99 A: 53 9.6% 3.00-3.99 A: 179 32.3% 4.00-4.99 A: 298 53.8% 5.00-5.99 A: 24 4.3% 6.00- A: 0 0.0% All: 554 100.0% 5333 of 5333 peaks, 5333 of 5333 assignments selected. 3059 upper limits added, 2/47 at lower/upper bound, average 4.14 A. Distance constraint file "at5g39720-in.upl" written, 3059 upper limits, 3059 assignments. Number of modified constraints: 1520 Distance constraint file "at5g39720.upl" written, 1520 upper limits, 1520 assignments. Sequence file "at5g39720.seq" read, 173 residues. Distance constraint file "at5g39720.upl" read, 1520 upper limits, 1520 assignments. Angle constraint file "at5g39720.aco" read, 193 constraints for 193 angles. 100 structures selected. 100 random structures created (seed 5671). Structure annealed in 86 s, f = 11.8133. Structure annealed in 87 s, f = 10.4799. Structure annealed in 83 s, f = 10.9552. Structure annealed in 87 s, f = 38.9232. Structure annealed in 92 s, f = 330.611. Structure annealed in 86 s, f = 10.1273. Structure annealed in 87 s, f = 12.3970. Structure annealed in 86 s, f = 17.1141. Structure annealed in 92 s, f = 434.290. Structure annealed in 86 s, f = 14.3928. Structure annealed in 87 s, f = 13.5914. Structure annealed in 87 s, f = 17.1788. Structure annealed in 86 s, f = 16.4767. Structure annealed in 86 s, f = 10.8920. Structure annealed in 86 s, f = 21.8028. Structure annealed in 86 s, f = 37.5786. Structure annealed in 86 s, f = 9.73247. Structure annealed in 84 s, f = 10.8237. Structure annealed in 86 s, f = 14.7792. Structure annealed in 86 s, f = 12.9338. Structure annealed in 86 s, f = 11.0590. Structure annealed in 86 s, f = 12.1735. Structure annealed in 90 s, f = 18.1083. Structure annealed in 87 s, f = 20.7190. Structure annealed in 85 s, f = 10.3773. Structure annealed in 88 s, f = 19.9084. Structure annealed in 86 s, f = 12.3463. Structure annealed in 86 s, f = 25.3691. Structure annealed in 85 s, f = 16.3310. Structure annealed in 85 s, f = 12.0237. Structure annealed in 86 s, f = 17.2846. Structure annealed in 86 s, f = 13.6252. Structure annealed in 88 s, f = 16.7830. Structure annealed in 85 s, f = 12.0352. Structure annealed in 89 s, f = 32.7127. Structure annealed in 89 s, f = 11.8545. Structure annealed in 89 s, f = 17.1364. Structure annealed in 85 s, f = 12.5079. Structure annealed in 86 s, f = 43.1643. Structure annealed in 89 s, f = 14.7733. Structure annealed in 86 s, f = 13.7311. Structure annealed in 85 s, f = 11.5125. Structure annealed in 85 s, f = 11.3893. Structure annealed in 87 s, f = 57.1152. Structure annealed in 86 s, f = 11.6558. Structure annealed in 86 s, f = 12.6503. Structure annealed in 85 s, f = 19.6563. Structure annealed in 89 s, f = 12.6294. Structure annealed in 86 s, f = 20.9379. Structure annealed in 86 s, f = 13.0739. Structure annealed in 87 s, f = 13.4747. Structure annealed in 86 s, f = 22.9536. Structure annealed in 86 s, f = 11.1910. Structure annealed in 87 s, f = 12.4817. Structure annealed in 86 s, f = 11.4947. Structure annealed in 89 s, f = 14.0058. Structure annealed in 86 s, f = 25.9799. Structure annealed in 85 s, f = 10.9997. Structure annealed in 87 s, f = 20.1151. Structure annealed in 89 s, f = 15.8083. Structure annealed in 87 s, f = 23.0165. Structure annealed in 85 s, f = 12.8150. Structure annealed in 88 s, f = 12.9472. Structure annealed in 84 s, f = 17.4077. Structure annealed in 89 s, f = 28.0922. Structure annealed in 86 s, f = 10.1482. Structure annealed in 86 s, f = 11.5456. Structure annealed in 89 s, f = 10.2005. Structure annealed in 89 s, f = 15.1448. Structure annealed in 85 s, f = 11.8997. Structure annealed in 87 s, f = 10.9063. Structure annealed in 85 s, f = 10.7592. Structure annealed in 87 s, f = 13.5004. Structure annealed in 86 s, f = 64.2366. Structure annealed in 87 s, f = 13.7869. Structure annealed in 87 s, f = 12.6383. Structure annealed in 87 s, f = 16.7354. Structure annealed in 87 s, f = 20.7932. Structure annealed in 87 s, f = 11.3210. Structure annealed in 91 s, f = 40.5544. Structure annealed in 89 s, f = 23.8084. Structure annealed in 87 s, f = 15.5530. Structure annealed in 86 s, f = 11.8394. Structure annealed in 83 s, f = 13.9581. Structure annealed in 85 s, f = 11.2620. Structure annealed in 85 s, f = 11.8597. Structure annealed in 88 s, f = 23.9463. Structure annealed in 86 s, f = 17.1612. Structure annealed in 87 s, f = 14.5353. Structure annealed in 87 s, f = 13.5796. Structure annealed in 88 s, f = 12.5337. Structure annealed in 85 s, f = 37.6509. Structure annealed in 86 s, f = 11.3168. Structure annealed in 86 s, f = 14.8785. Structure annealed in 89 s, f = 14.8526. Structure annealed in 86 s, f = 13.5943. Structure annealed in 86 s, f = 12.2190. Structure annealed in 86 s, f = 14.0111. Structure annealed in 86 s, f = 11.5107. Structure annealed in 85 s, f = 11.5495. 100 structures finished in 4352 s (43 s/structure). Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 9.73 31 0.0370 1.14 8 13.8 0.31 5 1.4960 8.09 2 10.13 29 0.0372 1.16 8 15.3 0.31 5 1.5682 9.40 3 10.15 27 0.0374 1.16 9 15.3 0.31 4 1.4849 7.96 4 10.20 30 0.0374 1.09 9 15.0 0.31 4 1.5090 8.11 5 10.38 34 0.0375 1.12 12 15.3 0.31 4 1.5010 7.30 6 10.48 28 0.0379 1.13 10 15.2 0.30 5 1.5061 8.54 7 10.76 32 0.0371 1.08 15 15.9 0.31 4 1.4489 7.34 8 10.82 29 0.0369 1.10 12 16.9 0.34 5 1.4814 8.02 9 10.89 31 0.0390 1.14 9 14.9 0.31 6 1.6559 7.64 10 10.91 29 0.0382 1.13 10 16.2 0.31 4 1.5278 8.53 11 10.96 34 0.0376 1.14 13 16.7 0.31 3 1.5642 8.00 12 11.00 27 0.0377 1.14 12 17.1 0.31 4 1.5418 8.29 13 11.06 33 0.0387 1.14 12 15.3 0.31 3 1.4397 7.85 14 11.19 24 0.0369 1.15 15 17.5 0.33 5 1.5972 8.05 15 11.26 28 0.0392 1.19 8 15.0 0.35 6 1.9196 15.64 16 11.32 36 0.0383 1.13 13 16.5 0.31 9 1.8237 7.28 17 11.32 37 0.0398 1.11 8 16.4 0.31 7 1.7640 8.63 18 11.39 29 0.0371 1.12 15 17.7 0.35 5 1.5867 7.85 19 11.49 32 0.0400 1.19 9 15.6 0.35 6 1.6544 10.70 20 11.51 28 0.0382 1.14 12 18.5 0.31 5 1.6885 8.65 Ave 10.85 30 0.0380 1.14 11 16.0 0.32 5 1.5879 8.59 +/- 0.50 3 0.0009 0.03 2 1.1 0.02 1 0.1254 1.79 Min 9.73 24 0.0369 1.08 8 13.8 0.30 3 1.4397 7.28 Max 11.51 37 0.0400 1.19 15 18.5 0.35 9 1.9196 15.64 Cut 0.20 0.20 5.00 Overview file "at5g39720.ovw" written. PDB coordinate file "at5g39720.pdb" written, 20 conformers. Struct fav add gen dis ------ --- --- --- --- 1 107 42 4 0 2 108 40 3 2 (GLU 9, MET 126) 3 119 28 2 4 (ASP 13, ARG 54, ARG 58, GLU 129) 4 109 40 4 0 5 107 41 4 1 (LEU 17) 6 107 41 4 1 (PHE 127) 7 105 44 3 1 (ARG 58) 8 106 41 5 1 (LYS 121) 9 110 37 6 0 10 109 39 3 2 (TYR 60, ASP 125) 11 113 33 5 2 (ARG 58, GLU 94) 12 107 37 5 4 (LEU 17, TYR 60, GLU 94, ASP 172) 13 110 37 4 2 (GLU 9, ASP 13) 14 108 38 4 3 (ASP 13, TYR 60, PHE 127) 15 107 36 6 4 (ASP 13, LEU 17, TYR 60, GLU 129) 16 103 44 2 4 (HIS 2, ARG 58, PHE 127, LYS 156) 17 105 44 2 2 (ARG 58, PHE 127) 18 103 42 6 2 (TYR 60, ASP 123) 19 104 43 3 3 (ASP 13, LYS 121, ASP 123) 20 110 31 8 4 (HIS 3, LEU 55, ARG 58, GLN 160) all 70.5% 25.4% 2.7% 1.4% Postscript file "at5g39720.rama" written.