$##1.0

Project:      	Dynamic method/T1
Date:         	Friday, June 1, 2012 10:31:46 PM
User:         	Mengjun Xue
Computer:     	MengjunXue
generated by: 	Dynamics Center 2.0.6 (2012 Aug/27)


SECTION:	 sample information 
sample name:	 ubiquitine
Description/Title:	 standard demo sample
Origin:	 in-house
Date of preparation:	 06 / 2005
Solvent:	 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\Discussion with Franzen\tutorial_pdc\ubi_fasta.txt
 	 0   M Q I
PDB file:	 C:\Users\Mengjun Xue\Desktop\Discussion with Franzen\tutorial_pdc\1UBQ_H.pdb


SECTION:	 relevant parameters
Proton frequency[MHz]:	 600.130
X nucleus frequency[MHz]:	 60.811


SECTION:	 integrals
Mixing time [s]:	       0.01000000	       0.05000000	       0.10000000	       0.10000000	       0.20000000	       0.30000000	       0.40000000	       0.50000000	       0.50000000	       0.70000000	       1.00000000	       1.50000000
Peak name	              I0	              I1	              I2	              I3	              I4	              I5	              I6	              I7	              I8	              I9	             I10	             I11
    Gln [2]	  188221907.00000000	  170715850.00000000	  155029756.00000000	  153590916.00000000	  122823911.00000000	  99589044.00000000	  80386192.00000000	  64045596.00000000	  63158976.00000000	  41739761.00000000	  21211820.00000000	  7618632.00000000
    Ile [3]	  181874689.00000000	  165473246.00000000	  147666938.00000000	  148524160.00000000	  116288129.00000000	  92254697.00000000	  73753362.00000000	  57608294.00000000	  58646397.00000000	  35733527.00000000	  18548893.00000000	  6005615.00000000


SECTION:	 integral errors
Mixing time [s]:	       0.01000000	       0.05000000	       0.10000000	       0.10000000	       0.20000000	       0.30000000	       0.40000000	       0.50000000	       0.50000000	       0.70000000	       1.00000000	       1.50000000
Peak name	              I0	              I1	              I2	              I3	              I4	              I5	              I6	              I7	              I8	              I9	             I10	             I11
    Gln [2]	  897542.47418861	  896854.72297723	  897490.21067925	  878081.13588050	  897985.79603740	  913382.23030477	  888948.93460278	  905641.14635477	  903540.85559709	  912300.24401111	  899610.64435054	  908895.14915618
    Ile [3]	  897542.47418861	  896854.72297723	  897490.21067925	  878081.13588050	  897985.79603740	  913382.23030477	  888948.93460278	  905641.14635477	  903540.85559709	  912300.24401111	  899610.64435054	  908895.14915618


SECTION:	 integrals back calculated from fit
Mixing time [s]:	       0.01000000	       0.05000000	       0.10000000	       0.10000000	       0.20000000	       0.30000000	       0.40000000	       0.50000000	       0.50000000	       0.70000000	       1.00000000	       1.50000000
Peak name	              I0	              I1	              I2	              I3	              I4	              I5	              I6	              I7	              I8	              I9	             I10	             I11
    Gln [2]	  187542336.12504458	  171790887.65616792	  153948735.65601960	  153948735.65601960	  123631213.49175845	  99284199.27784644	  79731905.46172418	  64030095.37063183	  64030095.37063183	  41294114.70297287	  21386719.64789395	  7143387.41259164
    Ile [3]	  182020644.30116520	  165811967.33932748	  147565523.64014703	  147565523.64014703	  116875361.03757486	  92568031.34432912	  73316055.24803348	  58068037.95079300	  58068037.95079300	  36426150.39432082	  18097869.94214024	  5640502.21087503


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 arbitray y uncertainties
Confidence level:	 95%
Used peaks:	 peaks from C:\Users\Mengjun Xue\Desktop\Discussion with Franzen\tutorial_pdc\2D-Ref\pdata\1\peaklist.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
Gln [2]	    122.508	      8.898	 191700886.375809	 1056073.6682084	 0.455962	 0.0055642	 2.2281389	 null	 null
Ile [3]	    114.800	      8.280	 186314579.684507	 816404.5451273	 0.428882	 0.0040993	 2.2281389	 null	 null
