___________________________________________________________________ CYANA 1.0.6 (pgi) Copyright (c) 2002 Peter Guntert Contains CANDID, copyright (c) 2002 Peter Guntert, Torsten Herrmann All rights reserved. ___________________________________________________________________ cyana> - csdf1a: read lib /usr/local/lib/cyana/lib/cyana.lib Library file "/usr/local/lib/cyana/lib/cyana.lib" read, 50 residue types. - csdf1a: read seq ./sdf1a.seq Sequence file "./sdf1a.seq" read, 68 residues. - csdf1a: read prot ./sdf1a.prot Chemical shift list "./sdf1a.prot" read, 772 chemical shifts. - csdf1a: atom shift check Atom Residue Shift Median Deviation Peaks 0 shifts with spread larger than tolerance. - csdf1a: read peaks ./c13no_ed.peaks assigned integrated Peak list "./c13no_ed.peaks" read, 1920 peaks, 1920 assignments. - csdf1a: peak set volume=abs(volume) Volume of 1920 peaks set. - csdf1a: caliba bb=2.0E+07 dmax=5.5 Calibration class: backbone 491 of 1920 peaks, 491 of 1920 assignments selected. Calibration function: 2.00E+07 * 1/d**6 420 upper limits added, 0 at lower, 2 at upper limit, average 3.81 A. Calibration class: side-chain 1003 of 1920 peaks, 1003 of 1920 assignments selected. 1003 of 1920 peaks, 1003 of 1920 assignments selected. Calibration function: 3.47E+06 * 1/d**4 804 upper limits added, 76 at lower, 217 at upper limit, average 4.68 A. Calibration class: methyl 426 of 1920 peaks, 426 of 1920 assignments selected. Calibration function: 1.16E+06 * 1/d**4 384 upper limits added, 2 at lower, 81 at upper limit, average 5.69 A. - csdf1a: write upl c13no_cal.upl Distance constraint file "c13no_cal.upl" written, 1608 upper limits, 1608 assignments. - csdf1a: distance delete 1608 distance constraints deleted. - csdf1a: read peaks ./no15n_ed.peaks assigned integrated Peak list "./no15n_ed.peaks" read, 695 peaks, 695 assignments. - csdf1a: peak set volume=abs(volume) Volume of 695 peaks set. - csdf1a: caliba bb=9.5E+06 dmax=5.5 Calibration class: backbone 392 of 695 peaks, 392 of 695 assignments selected. Calibration function: 9.50E+06 * 1/d**6 332 upper limits added, 0 at lower, 12 at upper limit, average 4.17 A. Calibration class: side-chain 215 of 695 peaks, 215 of 695 assignments selected. 215 of 695 peaks, 215 of 695 assignments selected. Calibration function: 1.65E+06 * 1/d**4 192 upper limits added, 4 at lower, 118 at upper limit, average 5.22 A. Calibration class: methyl 88 of 695 peaks, 88 of 695 assignments selected. Calibration function: 5.50E+05 * 1/d**4 88 upper limits added, 0 at lower, 46 at upper limit, average 6.31 A. - csdf1a: write upl n15no_cal.upl Distance constraint file "n15no_cal.upl" written, 612 upper limits, 612 assignments. - csdf1a: distance delete 612 distance constraints deleted. - csdf1a: read peaks ./c13no_ar_ed.peaks assigned integrated Peak list "./c13no_ar_ed.peaks" read, 130 peaks, 130 assignments. - csdf1a: peak set volume=abs(volume) Volume of 130 peaks set. - csdf1a: caliba bb=1.5E+06 dmax=5.5 Calibration class: backbone 0 of 130 peaks, 0 of 130 assignments selected. Calibration function: 1.50E+06 * 1/d**6 0 upper limits added. Calibration class: side-chain 114 of 130 peaks, 114 of 130 assignments selected. 114 of 130 peaks, 114 of 130 assignments selected. Calibration function: 2.60E+05 * 1/d**4 95 upper limits added, 3 at lower, 10 at upper limit, average 5.74 A. Calibration class: methyl 16 of 130 peaks, 16 of 130 assignments selected. Calibration function: 8.68E+04 * 1/d**4 16 upper limits added, 0 at lower, 3 at upper limit, average 6.03 A. - csdf1a: write upl c13no_ar_cal.upl Distance constraint file "c13no_ar_cal.upl" written, 111 upper limits, 111 assignments. - csdf1a: distance delete 111 distance constraints deleted. - csdf1a: read upl c13no_cal.upl Distance constraint file "c13no_cal.upl" read, 1608 upper limits, 1608 assignments. - csdf1a: read upl n15no_cal.upl append Distance constraint file "n15no_cal.upl" read, 612 upper limits, 612 assignments. - csdf1a: read upl c13no_ar_cal.upl append Distance constraint file "c13no_ar_cal.upl" read, 111 upper limits, 111 assignments. - csdf1a: distance modify Too restrictive distance constraints: limit dmin dmax Upper HB3 HIS+ 25 - HE1 HIS+ 25 4.42 4.76 5.38 Number of modified constraints: 1029 - csdf1a: distance check Distance constraint Score Upper HA GLU- 63 - HN ASN 67 3.00 Upper HA VAL 39 - HA C