26-Dec-2004 21:48:58 LAM 6.5.9/MPI 2 C++/ROMIO - Indiana University ___________________________________________________________________ CYANA 1.0.6 (gnu-lam) Copyright (c) 2002 Peter Guntert Contains CANDID, copyright (c) 2002 Peter Guntert, Torsten Herrmann All rights reserved. ___________________________________________________________________ cyana> cyana> cyana> - at1g16640: read lib /s/src/cyana-1.0.6/lib/cyana.lib Library file "/s/src/cyana-1.0.6/lib/cyana.lib" read, 50 residue types. - at1g16640: read seq ./at1g16640.seq Sequence file "./at1g16640.seq" read, 102 residues. - at1g16640: peakcheck peaks=c13no,n15no,c13ar prot=at1g16640 ------------------------------------------------------------ Peak list : c13no Proton list: at1g16640 - peakcheck: read prot at1g16640 unknown=warn Chemical shift list "at1g16640.prot" read, 1026 chemical shifts. - peakcheck: read peaks c13no Peak list "c13no.peaks" read, 2613 peaks, 2218 assignments. - peakcheck: atom shift unusual Atom shift limit1 - limit2 CB ALA 2 60.732 14.500 24.200 CB THR 4 28.595 64.700 75.700 CG2 THR 4 63.231 17.500 25.700 CG1 VAL 7 63.555 15.300 26.200 CG2 VAL 7 60.965 15.300 26.200 HA GLN 8 6.213 3.150 5.830 CE MET 10 58.700 13.000 19.200 CG2 ILE 14 59.671 11.300 27.000 CD1 ILE 14 53.520 8.000 18.000 HA SER 18 5.980 3.570 5.900 CA SER 19 63.428 53.000 62.900 HG3 GLU- 23 1.195 1.480 2.790 CG2 ILE 24 57.728 11.300 27.000 CD1 ILE 24 52.549 8.000 18.000 CB ALA 34 62.260 14.500 24.200 CG2 ILE 38 59.671 11.300 27.000 CD1 ILE 38 54.491 8.000 18.000 CG2 THR 39 63.370 17.500 25.700 CG2 VAL 40 59.994 15.300 26.200 CB SER 46 23.416 58.300 70.000 CE3 TRP 50 123.763 117.630 121.930 NE1 TRP 50 132.237 126.260 132.070 HE3 TRP 50 8.114 6.660 7.950 CG2 THR 51 63.879 17.500 25.700 CG2 VAL 52 63.555 15.300 26.200 CE MET 54 58.700 13.000 19.200 N GLY 58 127.773 99.100 120.100 CG2 VAL 61 63.879 15.300 26.200 CG1 VAL 65 63.231 15.300 26.200 CG2 VAL 65 62.584 15.300 26.200 HA PHE 70 2.427 2.500 5.960 QD PHE 70 5.488 5.520 7.800 CA VAL 71 24.711 52.000 69.900 HA VAL 71 2.605 3.020 5.930 CG2 VAL 71 63.231 15.300 26.200 CG LYS+ 80 26.653 20.900 26.440 CG2 ILE 85 59.913 11.300 27.000 CD1 ILE 85 55.750 8.000 18.000 NE ARG+ 90 117.042 78.960 89.300 CB THR 91 29.243 64.700 75.700 CG2 THR 91 63.231 17.500 25.700 CG2 VAL 94 63.231 15.300 26.200 CG2 ILE 95 59.671 11.300 27.000 CD1 ILE 95 55.486 8.000 18.000 CG2 ILE 96 59.994 11.300 27.000 CD1 ILE 96 56.110 8.000 18.000 46 shifts outside expected range. - peakcheck: atom shift check Atom Residue Shift Median Deviation Peaks 0 shifts with spread larger than tolerance. - peakcheck: peak deviations Peak Dim Deviation Atom Residue 0 deviations larger than tolerance. ------------------------------------------------------------ Peak list : n15no Proton list: at1g16640 - peakcheck: read prot at1g16640 unknown=warn Chemical shift list "at1g16640.prot" read, 1026 chemical shifts. - peakcheck: read peaks n15no Peak list "n15no.peaks" read, 1151 peaks, 848 assignments. - peakcheck: atom shift check Atom Residue Shift Median Deviation Peaks 0 shifts with spread larger than tolerance. - peakcheck: peak deviations Peak Dim Deviation Atom Residue 0 deviations larger than tolerance. ------------------------------------------------------------ Peak list : c13ar Proton list: at1g16640 - peakcheck: read prot at1g16640 unknown=warn Chemical shift list "at1g16640.prot" read, 1026 chemical shifts. - peakcheck: read peaks c13ar Peak list "c13ar.peaks" read, 303 peaks, 181 assignments. - peakcheck: atom shift check Atom Residue Shift Median Deviation Peaks 0 shifts with spread larger than tolerance. - peakcheck: peak deviations Peak Dim Deviation Atom Residue 0 deviations larger than tolerance. - at1g16640: read prot ./at1g16640.prot Chemical shift list "./at1g16640.prot" read, 1026 chemical shifts. - at1g16640: read peaks ./c13no.peaks assigned integrated Peak list "./c13no.peaks" read, 2218 peaks, 2218 assignments. - at1g16640: peaks set volume=abs(volume) Volume of 2218 peaks set. - at1g16640: atom shift check Atom Residue Shift Median Deviation Peaks 0 shifts with spread larger than tolerance. - at1g16640: caliba bb=4.0E+06 dmax=5.5 Calibration class: backbone 653 of 2218 peaks, 653 of 2218 assignments selected. Calibration function: 4.00E+06 * 1/d**6 550 upper limits added, 0 at lower, 7 at upper limit, average 3.99 A. Calibration class: side-chain 871 of 2218 peaks, 871 of 2218 assignments selected. 871 of 2218 peaks, 871 of 2218 assignments selected. Calibration function: 6.94E+05 * 1/d**4 650 upper limits added, 16 at lower, 188 at upper limit, average 4.97 A. Calibration class: methyl 694 of 2218 peaks, 694 of 2218 assignments selected. Calibration function: 2.31E+05 * 1/d**4 646 upper limits added, 10 at lower, 75 at upper limit, average 5.53 A. - at1g16640: write upl c13no_cal.upl Distance constraint file "c13no_cal.upl" written, 1846 upper limits, 1846 assignments. - at1g16640: distance delete 1846 distance constraints deleted. - at1g16640: read peaks ./n15no.peaks assigned integrated Peak list "./n15no.peaks" read, 848 peaks, 848 assignments. - at1g16640: peaks set volume=abs(volume) Volume of 848 peaks set. - at1g16640: atom shift check Atom Residue Shift Median Deviation Peaks 0 shifts with spread larger than tolerance. - at1g16640: caliba bb=8.0E+06 dmax=5.5 Calibration class: backbone 541 of 848 peaks, 541 of 848 assignments selected. Calibration function: 8.00E+06 * 1/d**6 452 upper limits added, 0 at lower, 0 at upper limit, average 4.12 A. Calibration class: side-chain 191 of 848 peaks, 191 of 848 assignments selected. 191 of 848 peaks, 191 of 848 assignments selected. Calibration function: 1.39E+06 * 1/d**4 179 upper limits added, 2 at lower, 117 at upper limit, average 5.68 A. Calibration class: methyl 116 of 848 peaks, 116 of 848 assignments selected. Calibration function: 4.63E+05 * 1/d**4 116 upper limits added, 0 at lower, 46 at upper limit, average 6.12 A. - at1g16640: write upl n15no_cal.upl Distance constraint file "n15no_cal.upl" written, 747 upper limits, 747 assignments. - at1g16640: distance delete 747 distance constraints deleted. - at1g16640: atom shift check Atom Residue Shift Median Deviation Peaks 0 shifts with spread larger than tolerance. - at1g16640: read peaks ./c13ar.peaks assigned integrated Peak list "./c13ar.peaks" read, 181 peaks, 181 assignments. - at1g16640: peaks set volume=abs(volume) Volume of 181 peaks set. - at1g16640: caliba bb=2.0E+06 dmax=5.5 Calibration class: backbone 0 of 181 peaks, 0 of 181 assignments selected. Calibration function: 2.00E+06 * 1/d**6 0 upper limits added. Calibration class: side-chain 148 of 181 peaks, 148 of 181 assignments selected. 148 of 181 peaks, 148 of 181 assignments selected. Calibration function: 3.47E+05 * 1/d**4 118 upper limits added, 0 at lower, 22 at upper limit, average 6.42 A. Calibration class: methyl 33 of 181 peaks, 33 of 181 assignments selected. Calibration function: 1.16E+05 * 1/d**4 33 upper limits added, 0 at lower, 0 at upper limit, average 6.71 A. - at1g16640: write upl c13ar_cal.upl Distance constraint file "c13ar_cal.upl" written, 151 upper limits, 151 assignments. - at1g16640: distance delete 151 distance constraints deleted. - at1g16640: read upl c13no_cal.upl Distance constraint file "c13no_cal.upl" read, 1846 upper limits, 1846 assignments. - at1g16640: read upl n15no_cal.upl append Distance constraint file "n15no_cal.upl" read, 747 upper limits, 747 assignments. - at1g16640: read upl c13ar_cal.upl append Distance constraint file "c13ar_cal.upl" read, 151 upper limits, 151 assignments. - at1g16640: distance modify Number of modified constraints: 1244 - at1g16640: distance check Distance constraint Score Upper HA MET 10 - HA GLN 83 5.25 Upper HA ILE 14 - HA ASP- 78 4.00 Upper HA GLU- 68 - HN LYS+ 72 18.50 Upper HN ILE 14 - HB3 SER 18 11.25 Upper HA THR 39 - HN MET 54 5.00 Upper HA THR 39 - HN ARG+ 53 6.00 Upper HA ASP- 41 - HA THR 51 6.25 Upper HN ASP- 41 - HA THR 91 12.50 Upper HA GLU- 23 - HA PHE 62 9.50 Upper QB GLU- 68 - HN LYS+ 72 18.50 Upper HN LEU 43 - HA TYR 93 23.25 Upper QB LYS+ 80 - QD TYR 97 3.00 Upper HB2 SER 21 - HA THR 64 5.75 Upper HB3 SER 21 - HA THR 64 5.75 Upper HB3 SER 21 - QB PHE 62 4.25 Upper HB2 SER 21 - QB PHE 62 4.25 Upper HB3 LEU 22 - HB3 LEU 63 12.25 Upper HB3 LEU 22 - HB2 LEU 63 12.25 Upper HB2 LEU 22 - HB3 LEU 63 12.25 Upper HB2 LEU 22 - HB2 LEU 63 12.25 Upper QE LYS+ 11 - HG LEU 22 7.00 Upper HG LEU 22 - HH2 TRP 67 13.25 Upper HA GLU- 23 - QD PHE 62 9.50 Upper QD PHE 9 - HD2 PRO 25 4.00 Upper HD3 PRO 33 - HE2 LYS+ 56 5.00 Upper HB2 LYS+ 55 - QB PHE 62 15.25 Upper HG LEU 43 - QB SER 49 7.75 Upper HB3 ARG+ 53 - HN VAL 65 4.25 Upper HB2 ARG+ 53 - HN VAL 65 4.25 Upper HA MET 54 - HG LEU 63 14.25 Upper HB3 LYS+ 55 - QB PHE 62 15.25 Upper HD2 PRO 33 - HE2 LYS+ 56 5.00 Upper HD2 PRO 33 - HE3 LYS+ 56 5.00 Upper HN ILE 24 - HB VAL 61 6.25 Upper QB GLU- 68 - QE LYS+ 72 18.50 Upper HA LYS+ 20 - QB GLU- 68 4.50 Upper HG3 GLU- 68 - HG3 LYS+ 72 18.50 Upper HA LYS+ 20 - HG3 GLU- 68 4.50 Upper HG2 GLU- 68 - HG3 LYS+ 72 18.50 Upper HA LYS+ 20 - HG2 GLU- 68 4.50 Upper HD1 TRP 50 - HB2 ASN 69 9.00 Upper HD1 TRP 50 - HB3 ASN 69 9.00 Upper HA VAL 71 - HG LEU 76 10.75 Upper QD PHE 70 - HB3 ASN 74 4.50 Upper QD PHE 70 - HB2 ASN 74 4.50 Upper QE PHE 70 - HG LEU 76 7.00 Upper HB2 PHE 84 - QD PHE 92 6.75 Upper HN PHE 9 - HB2 PHE 84 7.75 Upper HA LEU 42 - HB3 PHE 92 23.50 Upper HA LEU 42 - HB2 PHE 92 23.50 Upper HB ILE 85 - HB3 TYR 93 10.25 Upper HB ILE 85 - HB2 TYR 93 10.25 Upper HG LEU 43 - HA TYR 93 23.25 Upper QE PHE 84 - HB VAL 94 6.00 Upper HB3 GLN 83 - HB ILE 95 9.75 Upper HB2 GLN 83 - HB ILE 95 9.75 Upper QE TYR 45 - HG13 ILE 95 6.25 Upper QG2 THR 39 - HA ARG+ 53 6.00 Upper QG2 VAL 7 - HG3 ARG+ 88 12.00 Upper HA GLN 8 - QG2 ILE 85 16.50 Upper HB2 GLN 8 - QG2 ILE 85 16.50 Upper QG2 VAL 7 - HB3 TYR 86 12.50 Upper QG1 VAL 7 - HB3 TYR 86 12.50 Upper QG2 VAL 7 - QE TYR 31 6.00 Upper QG1 VAL 7 - QD TYR 31 6.00 Upper QG GLN 8 - QG2 ILE 85 16.50 Upper QE MET 10 - HA GLN 83 5.25 Upper QE MET 10 - QE TYR 97 1.00 Upper HB3 PHE 13 - QD1 LEU 82 9.00 Upper HB3 GLN 8 - QG2 ILE 85 16.50 Upper QG2 ILE 14 - QB ASP- 78 4.00 Upper QG2 ILE 14 - HN SER 18 11.25 Upper QD1 ILE 14 - QB ASP- 78 4.00 Upper QD1 LEU 22 - QD1 LEU 82 10.50 Upper QD LYS+ 11 - QD1 LEU 22 7.00 Upper QE LYS+ 11 - QD1 LEU 22 7.00 Upper QD LYS+ 11 - QD2 LEU 22 7.00 Upper QE LYS+ 11 - QD2 LEU 22 7.00 Upper QD1 LEU 22 - HZ3 TRP 67 13.25 Upper QD1 LEU 22 - HZ2 TRP 67 13.25 Upper QD2 LEU 22 - HZ3 TRP 67 13.25 Upper QD2 LEU 22 - QE PHE 84 2.00 Upper QD1 ILE 24 - HG LEU 63 5.75 Upper QG2 ILE 24 - QD PHE 32 3.50 Upper QE PHE 9 - QD1 ILE 24 3.00 Upper QD1 ILE 24 - QE PHE 32 3.50 Upper QD1 ILE 24 - HN LEU 63 5.75 Upper QD1 LEU 26 - HB2 GLU- 59 8.00 Upper QD1 LEU 26 - HN LYS+ 60 8.00 Upper QG2 ILE 24 - HB3 PHE 28 8.00 Upper QG2 ILE 24 - HB2 PHE 28 8.00 Upper HB2 PRO 37 - QE MET 54 9.50 Upper HB3 PRO 37 - QE MET 54 9.50 Upper QD1 ILE 38 - QG LYS+ 55 4.25 Upper QD1 ILE 38 - HA LYS+ 55 4.25 Upper QG2 THR 39 - QD ARG+ 53 6.00 Upper QG1 VAL 40 - HB2 ARG+ 90 7.50 Upper HB2 ASP- 41 - QG2 THR 91 12.50 Upper HB3 ASP- 41 - QG2 THR 91 12.50 Upper HB2 LEU 42 - QG2 VAL 94 16.50 Upper QD1 LEU 42 - QG2 VAL 94 16.50 Upper QD1 LEU 42 - QG1 VAL 52 8.50 Upper QD2 LEU 42 - QG2 VAL 94 16.50 Upper QD2 LEU 42 - QG2 VAL 52 8.50 Upper QD2 LEU 42 - HB3 PHE 92 23.50 Upper QD2 LEU 42 - HB2 PHE 92 23.50 Upper QD1 LEU 42 - HB2 PHE 92 23.50 Upper QD1 LEU 42 - HZ3 TRP 67 6.00 Upper QD2 LEU 42 - HZ3 TRP 67 6.00 Upper QD2 LEU 42 - QE PHE 84 2.00 Upper QD2 LEU 42 - HE3 TRP 67 6.00 Upper QD2 LEU 42 - QD PHE 92 23.50 Upper QD1 LEU 43 - QB SER 49 7.75 Upper QD2 LEU 43 - QB SER 49 7.75 Upper QD1 LEU 43 - QE TYR 93 23.25 Upper QD1 LEU 43 - QD TYR 93 23.25 Upper QD1 LEU 43 - HN TRP 50 7.50 Upper QD2 LEU 43 - QE TYR 93 23.25 Upper QD2 LEU 43 - QD TYR 93 23.25 Upper QD2 LEU 43 - HN TRP 50 7.50 Upper QG1 VAL 7 - HD3 ARG+ 88 12.00 Upper QG2 VAL 7 - HD3 ARG+ 88 12.00 Upper HA ASP- 41 - QG2 THR 51 6.25 Upper HN VAL 40 - QG2 THR 51 3.50 Upper QG2 VAL 52 - HN TRP 67 15.50 Upper QG2 VAL 52 - HE3 TRP 67 15.50 Upper QG2 VAL 52 - HA1 GLY 66 11.75 Upper QG2 VAL 52 - QD1 LEU 63 11.00 Upper QD1 LEU 42 - QG2 VAL 52 8.50 Upper HG LEU 42 - QG2 VAL 52 8.50 Upper QG2 VAL 52 - HB3 TRP 67 15.50 Upper QG2 VAL 52 - HA2 GLY 66 11.75 Upper QG2 VAL 52 - HA TRP 67 15.50 Upper QG1 VAL 52 - HA TRP 67 15.50 Upper QG1 VAL 52 - HB2 TRP 67 15.50 Upper QG1 VAL 52 - HB3 TRP 67 15.50 Upper HG LEU 42 - QG1 VAL 52 8.50 Upper QG1 VAL 52 - QD1 LEU 63 11.00 Upper QG1 VAL 52 - QD2 LEU 63 11.00 Upper HB VAL 52 - QD1 LEU 63 11.00 Upper HB VAL 52 - QD2 LEU 63 11.00 Upper QE MET 54 - QG2 VAL 61 10.50 Upper HG2 PRO 37 - QE MET 54 9.50 Upper HD3 PRO 37 - QE MET 54 9.50 Upper QB PHE 32 - QE MET 54 2.00 Upper HD2 PRO 37 - QE MET 54 9.50 Upper HA MET 54 - QG2 THR 64 12.25 Upper HG2 MET 54 - QD2 LEU 63 14.25 Upper HG2 MET 54 - QG1 VAL 61 10.50 Upper QE PHE 32 - QE MET 54 2.00 Upper QD PHE 36 - QE MET 54 4.75 Upper QE MET 54 - HN PHE 62 12.00 Upper HB3 LYS+ 55 - QG2 THR 64 11.25 Upper HB2 LYS+ 55 - QG2 THR 64 11.25 Upper HD3 LYS+ 56 - QG2 VAL 61 19.25 Upper HD2 LYS+ 56 - QG2 VAL 61 19.25 Upper HE2 LYS+ 56 - QG2 VAL 61 19.25 Upper QD2 LEU 26 - HB3 GLU- 59 8.00 Upper QD2 LEU 26 - HB2 GLU- 59 8.00 Upper QD1 ILE 24 - QG2 VAL 61 6.25 Upper QD1 ILE 24 - QG1 VAL 61 6.25 Upper QE MET 54 - QG1 VAL 61 10.50 Upper HG3 MET 54 - QG2 VAL 61 10.50 Upper HE3 LYS+ 56 - QG2 VAL 61 19.25 Upper HA LYS+ 56 - QG2 VAL 61 19.25 Upper HG3 MET 54 - QG1 VAL 61 10.50 Upper HA LYS+ 56 - QG1 VAL 61 19.25 Upper HD22 ASN 29 - QG2 VAL 61 5.00 Upper QE PHE 32 - QG2 VAL 61 5.00