$##1.0

Project:      	Dynamic method/T1
Date:         	Tuesday, May 27, 2014 2:17:20 PM
User:         	olena
Computer:     	STR340AG093177
generated by: 	Dynamics Center 2.1.5


SECTION:	 sample information 
sample name:	 UreE
Description/Title:	 standard demo sample
Origin:	 in-house
Date of preparation:	 06 / 2012
Solvent:	 90% H2O + 10% D2O
pH:	 7.5
Sample tube:	 normal 
Tube diameter (mm):	 5
Concentration (mM):	 1.00
Temperature (K):	 298.0
Weight (Daltons):	 17500
Correlation time (ns):	 17.00
Labelling:	 15N    
AminoAcid storage:	 FASTA file 
AminoAcid file:	 C:\Users\olena\Desktop\Anna\BpUreE_AM_relax_from Stefano\BpUreE_AM_relax\NOE\BpUreE_aa.fa
       
 	 140         H Q H 
 	 220   L 
PDB file:	 C:\Users\olena\Desktop\Anna\BpUreE_AM_relax_from Stefano\BpUreE_AM_relax\NOE\hadded_2.pdb


SECTION:	 relevant parameters
Proton frequency[MHz]:	 500.125
X nucleus frequency[MHz]:	 50.677


SECTION:	 integrals
Mixing time [s]:	       0.01000000	       0.05000000	       0.10000000	       0.20000000	       0.40000000	       0.60000000	       0.80000000	       1.00000000	       1.50000000	       2.50000000
Peak name	              I0	              I1	              I2	              I3	              I4	              I5	              I6	              I7	              I8	              I9
       
       
       H145	  13756498.00000000	  15514689.00000000	  15055511.00000000	  13609771.00000000	  10062429.00000000	  7974869.00000000	  6169520.00000000	  4629481.00000000	  2547361.00000000	  898870.00000000
       Q146	  8733461.00000000	  10080191.00000000	  9981142.00000000	  8620576.00000000	  6590677.00000000	  4630599.00000000	  3602645.00000000	  2718771.00000000	  1506067.00000000	  436106.00000000
       H147	  224716698.00000000	  253388645.00000000	  248053592.00000000	  216045891.00000000	  161293601.00000000	  119337670.00000000	  88886202.00000000	  67943841.00000000	  37367369.00000000	  11560388.00000000
       L222	  15759159.00000000	  18560944.00000000	  18865908.00000000	  17809151.00000000	  15700416.00000000	  13595993.00000000	  11816930.00000000	  10332890.00000000	  7792819.00000000	  4579760.00000000
       
SECTION:	 integral errors
Mixing time [s]:	       0.01000000	       0.05000000	       0.10000000	       0.20000000	       0.40000000	       0.60000000	       0.80000000	       1.00000000	       1.50000000	       2.50000000
Peak name	              I0	              I1	              I2	              I3	              I4	              I5	              I6	              I7	              I8	              I9
        
       H145	   93740.22047434	   86246.24327553	   86512.35134207	   98214.16028465	   83166.68544343	  102285.80593267	   86477.22470018	   86533.28148070	   90750.07835281	   85573.61522123
       Q146	   93740.22047434	   86246.24327553	   86512.35134207	   98214.16028465	   83166.68544343	  102285.80593267	   86477.22470018	   86533.28148070	   90750.07835281	   85573.61522123
       H147	   93740.22047434	   86246.24327553	   86512.35134207	   98214.16028465	   83166.68544343	  102285.80593267	   86477.22470018	   86533.28148070	   90750.07835281	   85573.61522123
       L222	   93740.22047434	   86246.24327553	   86512.35134207	   98214.16028465	   83166.68544343	  102285.80593267	   86477.22470018	   86533.28148070	   90750.07835281	   85573.61522123
       
       
       
SECTION:	 integrals back calculated from fit
Mixing time [s]:	       0.01000000	       0.05000000	       0.10000000	       0.20000000	       0.40000000	       0.60000000	       0.80000000	       1.00000000	       1.50000000	       2.50000000
Peak name	              I0	              I1	              I2	              I3	              I4	              I5	              I6	              I7	              I8	              I9
        
       H145	  15738604.20090525	  15026510.70680394	  14181529.06515528	  12631440.70947580	  10021034.21322855	  7950092.86845353	  6307131.10764571	  5003702.90853851	  2805050.33175678	  881533.74821077
       Q146	  10254719.90269907	  9754883.24076119	  9164207.55688108	  8087989.88264072	  6299875.46308338	  4907082.15839184	  3822211.31993968	  2977186.62592412	  1594169.41220471	  457079.02996617
       H147	  258326604.85790733	  245549161.68237550	  230462413.29953182	  203012792.17669052	  157532441.01064360	  122240917.45496067	  94855648.80709809	  73605420.32851373	  39041481.78350179	  10983968.61860609
       L222	  18614264.92121686	  18204408.56909731	  17704755.28321164	  16746214.00305464	  14982009.01175903	  13403662.10460977	  11991593.22848775	  10728285.07875159	  8122016.13957740	  4655120.56867706
      
      
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\olena\Desktop\Anna\SpUreE_SC_dyn_500\SpUreE_SC_dyn_500\SpUreE_500.xml
Used integrals:	 peak intensities
Used Mixing time:	 all values (including replicates) used


SECTION:	 results
Peak name	   F1 [ppm]	   F2 [ppm]	   T1 [s]	   error	   errorScale	   R1 [rad/s]	   R1 sd [rad/s]

H145	    118.656	      8.099	 0.863921	 0.0174326	 2.3060041	 1.157513	 0.0101287
Q146	    121.783	      8.277	 0.800479	 0.0247820	 2.3060041	 1.249252	 0.0167716
H147	    125.284	      7.972	 0.788527	 0.0009692	 2.3060041	 1.268188	 0.0006760
L222	    122.595	      8.283	 1.796588	 0.0340993	 2.3060041	 0.556611	 0.0045813




