$##1.0

Project:      	Dynamic method/T2
Date:         	Saturday, June 2, 2012 12:04:16 AM
User:         	Mengjun Xue
Computer:     	MengjunXue
generated by: 	Dynamics Center 2.0.8 (2012 Sep/27)


SECTION:	 sample information 
sample name:	 DHP new
Description/Title:	 standard demo sample
Origin:	 in-house
Date of preparation:	 06 / 2005
Solvent:	 90% H2O + 10% D2O
pH:	 7.0
Sample tube:	 normal 
Tube diameter (mm):	 3
Concentration (mM):	 10.00
Temperature (K):	 308.0
Weight (Daltons):	 8900
Correlation time (ns):	 12.40
Labelling:	 15N    
AminoAcid storage:	 FASTA file 
AminoAcid file:	 C:\Users\Mengjun Xue\Desktop\2QFK_A.fasta.txt
 	 0   G F K Q D I A T I R 
 	 10  G D L R T Y A Q D I 
 	 20  F L A F L N K Y P D 
 	 30  E R R Y F K N Y V G 
 	 40  K S D Q E L K S M A 
 	 50  K F G D H T E K V F 
 	 60  N L M M E V A D R A 
 	 70  T D C V P L A S D A 
 	 80  N T L V Q M K Q H S 
 	 90  S L T T G N F E K L 
 	 100 F V A L V E Y M R A 
 	 110 S G Q S F D S Q S W 
 	 120 D R F G K N L V S A 
 	 130 L S S A G M K 
PDB file:	 C:\Users\Mengjun Xue\Desktop\2QFK_MONOMERHabc5.pdb


SECTION:	 relevant parameters
Proton frequency[MHz]:	 500.250
X nucleus frequency[MHz]:	 50.690


SECTION:	 integrals
Time [s]:	       0.01700000	       0.03400000	       0.06800000	       0.08500000	       0.10200000	       0.13600000	       0.17000000	       0.23700000
Peak name	              I0	              I1	              I2	              I3	              I4	              I5	              I6	              I7
    GLY [1]	   42131.50000000	   32507.31250000	   12435.78125000	   26969.81250000	    8254.65625000	   17918.50000000	   -9296.62500000	   20221.39843750
    PHE [2]	  794382.43750000	       0.00000000	       0.00000000	       0.00000000	       0.00000000	       0.00000000	  146923.39062500	       0.00000000
    LYS [3]	  311210.43750000	       0.00000000	  149618.09375000	  141184.75000000	  110453.62500000	       0.00000000	       0.00000000	       0.00000000

SECTION:	 integral errors
Time [s]:	       0.01700000	       0.03400000	       0.06800000	       0.08500000	       0.10200000	       0.13600000	       0.17000000	       0.23700000
Peak name	              I0	              I1	              I2	              I3	              I4	              I5	              I6	              I7
    GLY [1]	   10018.15673232	    9828.10723395	   10073.18989119	    9950.01226399	   10099.65558831	   10205.66784840	   10125.95456896	   10136.37438203
    PHE [2]	   10018.15673232	       0.00000000	       0.00000000	       0.00000000	       0.00000000	       0.00000000	   10125.95456896	       0.00000000
    LYS [3]	   10018.15673232	       0.00000000	   10073.18989119	    9950.01226399	   10099.65558831	       0.00000000	       0.00000000	       0.00000000

SECTION:	 integrals back calculated from fit
Time [s]:	       0.01700000	       0.03400000	       0.06800000	       0.08500000	       0.10200000	       0.13600000	       0.17000000	       0.23700000
Peak name	              I0	              I1	              I2	              I3	              I4	              I5	              I6	              I7
    GLY [1]	   40191.43518959	   32607.57027143	   21462.89433165	   17412.98442930	   14127.26643712	    9298.82307118	    6120.65404825	    2684.60004618
    PHE [2]	       0.00000000	       0.00000000	       0.00000000	       0.00000000	       0.00000000	       0.00000000	       0.00000000	       0.00000000
    LYS [3]	  309098.17386128	       0.00000000	  163448.70265736	  132173.12471498	  106882.06521617	       0.00000000	       0.00000000	       0.00000000

SECTION:	 details
Fitted function:	 f(t) = Io * exp (-t/T)
Random error estimation of data:	 RMS per spectrum (or trace/plane)
Systematic error estimation of data:	 average variance calculation
Fit parameter Error estimation method:	 from fit using calculated y uncertainties
Confidence level:	 95%
Used peaks:	 peaks from C:\Users\Mengjun Xue\Desktop\123c.xml
Used integrals:	 peak intensities
Used Time:	 all values (including replicates) used


SECTION:	 results
Peak name	   F1 [ppm]	   F2 [ppm]	   Io	   error	   T2 [s]	   error	   errorScale	   R2 [rad/s]	   R2 sd [rad/s]
GLY [1]	    111.921	      9.091	 49539.154532	 31759.1540702	 0.081297	 0.0784262	 2.4469119	 12.300555	 4.8494448
PHE [2]	    123.071	      8.111	 0.000000	 0.0000000	 0.000000	 0.0000000	 1.0000000	 Infinity	      NaN
LYS [3]	    114.070	      7.958	 382238.791890	 68724.9305303	 0.080043	 0.0225248	 4.3026527	 12.493328	 0.8171103
