$##1.0

Project:      	Dynamic method/T1(1)
Date:         	Saturday, June 2, 2012 12:03:27 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]:	 700.170
X nucleus frequency[MHz]:	 70.948


SECTION:	 integrals
Mixing time [s]:	       0.01000000	       0.09000000	       0.17000000	       0.29000000	       0.55000000	       0.70000000	       0.85000000	       1.00000000	       2.00000000
Peak name	              I0	              I1	              I2	              I3	              I4	              I5	              I6	              I7	              I8
    GLY [1]	  1828742.00000000	  1403792.75000000	  1146475.75000000	  837086.50000000	  495586.75000000	  368035.12500000	  313295.56250000	  230808.37500000	   62206.75000000
    PHE [2]	  2044174.25000000	  1745067.62500000	  1486120.62500000	  1205268.25000000	  782659.93750000	  595940.25000000	  508629.06250000	  427917.40625000	  166691.75000000
    LYS [3]	  962898.37500000	  885328.25000000	  784474.25000000	  635756.00000000	  420680.37500000	  325408.37500000	  269888.87500000	  219181.31250000	       0.00000000

SECTION:	 integral errors
Mixing time [s]:	       0.01000000	       0.09000000	       0.17000000	       0.29000000	       0.55000000	       0.70000000	       0.85000000	       1.00000000	       2.00000000
Peak name	              I0	              I1	              I2	              I3	              I4	              I5	              I6	              I7	              I8
    GLY [1]	   13602.12787047	   12654.42579135	   12578.12986012	   11647.35175815	    9956.42891750	   10125.99439083	   10806.51078208	   10282.37393668	   10035.50264593
    PHE [2]	   13602.12787047	   12654.42579135	   12578.12986012	   11647.35175815	    9956.42891750	   10125.99439083	   10806.51078208	   10282.37393668	   10035.50264593
    LYS [3]	   13602.12787047	   12654.42579135	   12578.12986012	   11647.35175815	    9956.42891750	   10125.99439083	   10806.51078208	   10282.37393668	       0.00000000

SECTION:	 integrals back calculated from fit
Mixing time [s]:	       0.01000000	       0.09000000	       0.17000000	       0.29000000	       0.55000000	       0.70000000	       0.85000000	       1.00000000	       2.00000000
Peak name	              I0	              I1	              I2	              I3	              I4	              I5	              I6	              I7	              I8
    GLY [1]	  1726982.25723773	  1438126.59548244	  1197585.03364242	  910060.41267354	  502024.90193510	  356188.66021304	  252717.26795887	  179303.90452744	   18195.13462678
    PHE [2]	  1984891.84287220	  1736708.07615275	  1519556.31870083	  1243660.28605249	  805692.25927744	  627191.83784140	  488238.02999877	  380069.31779836	   71571.07210654
    LYS [3]	  984999.12532548	  869849.49053964	  768161.22648032	  637477.38864832	  425590.23812353	  337098.76504312	  267007.01100342	  211489.18749631	       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]	    111.866	      9.104	 1766949.837868	 24534.5095639	 0.437077	 0.0107578	 2.3646243	 2.287928	 0.0238147
PHE [2]	    122.727	      8.109	 2018311.058925	 22503.7801595	 0.598923	 0.0123107	 2.3646243	 1.669663	 0.0145137
LYS [3]	    114.226	      8.008	 1000425.634236	 23044.5773062	 0.643498	 0.0282337	 2.4469119	 1.554007	 0.0278648
