For PIPP use p4-suse: (for laptop): vncserver -geometry 1280x800 -cc 3 -depth 8 vncserver :66 -geometry 1280x800 -cc 3 -depth 8 (for p4): vncserver -geometry 1280x1024 -cc 3 -depth 8 vncserver :66 -geometry 1280x1024 -cc 3 -depth 8 (for duo): vncserver -geometry 1500x1125 -cc 3 -depth 8 vncserver :66 -geometry 1500x1125 -cc 3 -depth 8 vncserver -geometry 1600x1200 -cc 3 -depth 8 vncserver :66 -geometry 1600x1200 -cc 3 -depth 8 1. edit stapp.com and stapp.par 2. calibrating the c13noe expt (finding the offsets, error and proximity ranges): - assign some peaks (c13noe.PCK) - cp c13noe.PCK calib-c13noe.PCK - cp calib-c13noe.PCK calib-c13noe.1 - delete header -> calib-c13noe.1 - sort -k 7 calib-c13noe.1 > calib-c13noe.1s - delete the unassigned peaks in calib-c13noe.1s - use the latest assignment table (pixj-01.shifts) to write down the chemical shift values in calib-c13noe.1s - getCols calib-c13noe.1s calib-c13noe.2 0 2 3 4 5 6 7 - sort -nk +1 calib-c13noe.2 > calib-c13noe.3 - diff.awk calib-c13noe.3 calib-c13noe.3 > calib-c13noe.4 - delete half of the calib-c13noe.4 (calib-c13noe-ND.4 without the diagonal elements) Computing the offsets, error and proximity ranges: *** HC: - mstat calib-c13noe.4 1 10 20 (calib-c13noe-ND.4 without the diagonal elements ): (where 1 is the column #, 10 is the xLength, 20 is the yLength) Min: -0.024 Max: 0.03 Sum: 0.744 Avg: 0.00389529 SDev: 0.00768111 Var: 5.89995e-05 ADev: 0.00550281 *** H*: - mstat calib-c13noe.4 2 10 20 (calib-c13noe-ND.4 without the diagonal elements ): (where 2 is the column #, 10 is the xLength, 20 is the yLength) Min: -0.0492 Max: 0.0365 Sum: 0.2537 Avg: 0.00132827 SDev: 0.0147396 Var: 0.000217257 ADev: 0.0109424 *** C: - mstat calib-c13noe.4 3 10 20 (calib-c13noe-ND.4 without the diagonal elements ): (where 3 is the column #, 10 is the xLength, 20 is the yLength) Min: -0.246 Max: 0.493 Sum: 3.97 Avg: 0.0207853 SDev: 0.100697 Var: 0.0101399 ADev: 0.0697385 offset = Avg DEG_PROX_LIMIT = 1*SDev, 2*SDev ERROR_RANGE = 2*SDev, 4*SDev OLD: 3. stapp.com - using the mstat results (including diagonal elements): DEG_PROX_LIMIT = 1*SDev ERROR_RANGE = 2*SDev DATA_OFFSET -0.032 -0.030 -0.061 DEG_PROX_LIMIT 0.005 0.007 0.064 ERROR_RANGE 0.010 0.014 0.128 Unique Peaks in stapp-c13noe.PCK: 187 Unique ID #s in stapp-c13noe.DEG: 3 Total Peaks in stapp-c13noe.DEG: 6 DEG_PROX_LIMIT = 2*SDev (1*SDev for C13) ERROR_RANGE = 4*SDev (2*SDev for C13) DATA_OFFSET -0.032 -0.030 -0.061 DEG_PROX_LIMIT 0.010 0.014 0.064 ERROR_RANGE 0.020 0.028 0.128 Unique Peaks in stapp-c13noe.PCK: 444 Unique ID #s in stapp-c13noe.DEG: 25 Total Peaks in stapp-c13noe.DEG: 76 DEG_PROX_LIMIT = 2*SDev ERROR_RANGE = 4*SDev DATA_OFFSET -0.032 -0.030 -0.061 DEG_PROX_LIMIT 0.010 0.014 0.128 ERROR_RANGE 0.020 0.028 0.256 Unique Peaks in stapp-c13noe.PCK: 593 Unique ID #s in stapp-c13noe.DEG: 46 Total Peaks in stapp-c13noe.DEG: 187 - using the mstat results (w/o diagonal elements): DEG_PROX_LIMIT = 1*SDev ERROR_RANGE = 2*SDev DATA_OFFSET -0.032 -0.030 -0.065 DEG_PROX_LIMIT 0.005 0.007 0.067 ERROR_RANGE 0.010 0.014 0.134 Unique Peaks in stapp-c13noe.PCK: 196 Unique ID #s in stapp-c13noe.DEG: 3 Total Peaks in stapp-c13noe.DEG: 6 DEG_PROX_LIMIT = 2*SDev (1*SDev for C13) ERROR_RANGE = 4*SDev (2*SDev for C13) DATA_OFFSET -0.032 -0.030 -0.065 DEG_PROX_LIMIT 0.010 0.014 0.067 ERROR_RANGE 0.020 0.028 0.134 Unique Peaks in stapp-c13noe.PCK: 463 Unique ID #s in stapp-c13noe.DEG: 28 Total Peaks in stapp-c13noe.DEG: 82 DEG_PROX_LIMIT = 2*SDev ERROR_RANGE = 4*SDev DATA_OFFSET -0.032 -0.030 -0.065 DEG_PROX_LIMIT 0.010 0.014 0.134 ERROR_RANGE 0.020 0.028 0.268 Unique Peaks in stapp-c13noe.PCK: 589 Unique ID #s in stapp-c13noe.DEG: 47 Total Peaks in stapp-c13noe.DEG: 199 - run MARVIN (w/o outliers): DATA_OFFSET 0.000 0.000 0.009 DEG_PROX_LIMIT 0.010 0.015 0.070 ERROR_RANGE 0.015 0.023 0.105 Unique Peaks in stapp-c13noe.PCK: 296 Unique ID #s in stapp-c13noe.DEG: 63 Total Peaks in stapp-c13noe.DEG: 1457 C94.HA sees a 3.46 ppm 59.8/3.74 ppm sees: 2.33, 0.64, 3.16, 8.02, 8.80, etc. 60.2/4.33 ppm sees: 7.99, 7.27, 8.14, 3.20, 2.20, 2.03, 1.72, etc. W71.HA sees 8.76 (W71.HN?) and 10.52 (W71.HE1?) C29.HA sees 6.74, 6.60 and 6.07 51.9/3.91 ppm sees: 4.80, 1.42, 0.88 16.1/1.73 ppm sees: 8.71, 8.32, 8.01, 7.85, 7.08=intra, 4.86, 4.57, 4.37, 4.18, 4.04, 3.88, 3,52, 3,32, 2.12, 1.72, 1.44, 1.19, 0.75, 0.45, -0.05 unic: A82.CB.HB#; L108.HB2