$##1.0

Project:      	Dynamic method/T1
Date:         	Saturday, June 2, 2012 12:02:37 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
Mixing time [s]:	       0.10000000	       0.20000000	       0.30000000	       0.50000000	       0.60000000	       0.80000000	       1.00000000
Peak name	              I0	              I1	              I2	              I3	              I4	              I5	              I6
    GLY [1]	     539.00000000	    7652.18750000	   24118.75000000	  -34167.71875000	   53570.46875000	  -23139.46875000	   -1611.76562500
    PHE [2]	       0.00000000	  525173.87500000	  443800.84375000	  301032.68750000	  276712.03125000	  153366.46875000	       0.00000000
    LYS [3]	       0.00000000	       0.00000000	       0.00000000	       0.00000000	       0.00000000	  221153.79687500	       0.00000000

SECTION:	 integral errors
Mixing time [s]:	       0.10000000	       0.20000000	       0.30000000	       0.50000000	       0.60000000	       0.80000000	       1.00000000
Peak name	              I0	              I1	              I2	              I3	              I4	              I5	              I6
    GLY [1]	   13351.77973769	   13026.82980500	   12653.15386169	   13123.32163320	   12895.46468198	   12954.60811802	   13060.72355636
    PHE [2]	       0.00000000	   13026.82980500	   12653.15386169	   13123.32163320	   12895.46468198	   12954.60811802	       0.00000000
    LYS [3]	       0.00000000	       0.00000000	       0.00000000	       0.00000000	       0.00000000	   12954.60811802	       0.00000000

SECTION:	 integrals back calculated from fit
Mixing time [s]:	       0.10000000	       0.20000000	       0.30000000	       0.50000000	       0.60000000	       0.80000000	       1.00000000
Peak name	              I0	              I1	              I2	              I3	              I4	              I5	              I6
    GLY [1]	       0.00000000	       0.00000000	       0.00000000	       0.00000000	       0.00000000	       0.00000000	       0.00000000
    PHE [2]	       0.00000000	  530276.91827196	  440744.33133561	  304477.18692729	  253068.89576965	  174826.31086652	       0.00000000
    LYS [3]	  329945.46151113	  274475.17666562	  228330.53153871	  158010.45237590	       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 Mixing time:	 all values (including replicates) used


SECTION:	 results
Peak name	   F1 [ppm]	   F2 [ppm]	   Io	   error	   T1 [s]	   error	   errorScale	   R1 [rad/s]	   R1 sd [rad/s]
GLY [1]	    111.974	      9.099	 0.000000	 0.0000000	 0.000000	 0.0000000	 1.0000000	 2.103076	 5.2752547
PHE [2]	    123.090	      8.119	 767599.530609	 86747.3819290	 0.540732	 0.0876355	 3.1824463	 1.849344	 0.0941790
LYS [3]	    115.164	      8.062	 396626.058845	 87571.2092231	 0.543282	 0.2691488	 4.3026527	 1.840665	 0.2119366
