1. edit stapp.com and stapp.par

2. calibrating the n15noe expt (finding the offsets, error and proximity ranges):

- assign some peaks (n15noe.PCK)
- cp n15noe.PCK calib-n15noe.PCK 
- delete header -> calib-n15noe.1
- sort +6 calib-n15noe.1 > calib-n15noe.2 and delete the unassigned peaks (and missassigned peaks)
- sort +4 calib-n15noe.2 > calib-n15noe.2s
- use the latest assignment table (pixj-02.shifts) to write down the chemical shift values in calib-n15noe.2s
- getCols calib-n15noe.2s calib-n15noe.3 0 2 3 4 5 6 7
- sort -nk +1 calib-n15noe.3 > calib-n15noe.4
- diff.awk calib-n15noe.4 calib-n15noe.4 > calib-n15noe.5 
- delete half of the calib-n15noe.5
(calib-n15noe-ND.5 without the diagonal elements)

Computing the offsets, error and proximity ranges:

*** HN:
- mstat calib-n15noe.5 1 10 20 (calib-n15noe-ND.5 without the diagonal elements ):
(where 1 is the column #, 10 is the xLength, 20 is the yLength)
Min: -0.026 Max: 0.013 Sum: 0.155 Avg: 0.00127049
SDev: 0.00796899 Var: 6.35048e-05  ADev: 0.0059953

*** H*:
- mstat calib-n15noe.5 2 10 20 (calib-n15noe-ND.5 without the diagonal elements ):
(where 2 is the column #, 10 is the xLength, 20 is the yLength)
Min: -0.0566 Max: 0.0479 Sum: 0.2584 Avg: 0.00211803
SDev: 0.0149779 Var: 0.000224337  ADev: 0.0103003

*** N:
- mstat calib-n15noe.5 3 10 20 (calib-n15noe-ND.5 without the diagonal elements ):
(where 3 is the column #, 10 is the xLength, 20 is the yLength)
Min: -0.119 Max: 0.238 Sum: 1.513 Avg: 0.0124016
SDev: 0.0474745 Var: 0.00225383  ADev: 0.034749

offset = Avg
DEG_PROX_LIMIT = 1*SDev, 2*SDev
ERROR_RANGE = 2*SDev, 4*SDev

# DATA_OFFSET (PPM) Number to be ADDED to experim. chem. shift to match assign. table
DATA_OFFSET     0.001     0.002      0.012   
DEG_PROX_LIMIT  0.008     0.015     0.047
ERROR_RANGE     0.016     0.030     0.094
#ERROR_RANGE    0.025     0.040     0.200


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-n15noe.PCK: 187
        Unique ID #s in stapp-n15noe.DEG: 3
        Total Peaks in stapp-n15noe.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-n15noe.PCK: 444
        Unique ID #s in stapp-n15noe.DEG: 25
        Total Peaks in stapp-n15noe.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-n15noe.PCK: 593
        Unique ID #s in stapp-n15noe.DEG: 46
        Total Peaks in stapp-n15noe.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-n15noe.PCK: 196
        Unique ID #s in stapp-n15noe.DEG: 3
        Total Peaks in stapp-n15noe.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-n15noe.PCK: 463
        Unique ID #s in stapp-n15noe.DEG: 28
        Total Peaks in stapp-n15noe.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-n15noe.PCK: 589
        Unique ID #s in stapp-n15noe.DEG: 47
        Total Peaks in stapp-n15noe.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-n15noe.PCK: 296
        			Unique ID #s in stapp-n15noe.DEG: 63
        			Total Peaks in stapp-n15noe.DEG:  1457