$##1.0

Project:      	Dynamic method/Hetero NOE
Date:         	Thursday, February 24, 2011 10:53:40 AM
User:         	neidig
Computer:     	moertel2
generated by: 	ProteinCenter 1.1.5 (2011 Feb/24)


SECTION:	 sample information 
sample name:	 ubiquitine
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:	 E:\data\dynamic\nmr\sample_ber\ubi_fasta_.txt
 	 0   M Q I F V K T L T G 
 	 10  K T I T L E V E P S 
 	 20  D T I E N V K A K T 
 	 30  Q D K E G I P P D Q 
 	 40  Q R L I F A G K Q L 
 	 50  E D G R T L S D Y N 
 	 60  I Q K E S T L H L V 
 	 70  L R L R G G 


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


SECTION:	 integrals
Spectrum [ ]:	               0	               1
Peak name	              I0	              I1
    Gln [2]	  237314720.00000000	  166446723.00000000
    Ile [3]	  239803653.00000000	  173288612.00000000
    Phe [4]	  196080508.00000000	  153754736.00000000
    Val [5]	  231699741.00000000	  165402669.00000000
    Lys [6]	  239238002.00000000	  172780314.00000000
    Thr [7]	  257255440.00000000	  188945070.00000000
    Leu [8]	  243536881.00000000	  160247592.00000000
    Thr [9]	  212097144.00000000	  130056515.00000000
   Gly [10]	  350912401.00000000	  225838136.00000000
   Lys [11]	  333226703.00000000	  185964956.00000000
   Thr [12]	  265453457.00000000	  170808849.00000000
   Ile [13]	  196740360.00000000	  143078495.00000000
   Thr [14]	  271957993.00000000	  208554002.00000000
   Leu [15]	  208759664.00000000	  163170295.00000000
   Glu [16]	  262062508.00000000	  205237047.00000000
   Val [17]	  264162866.00000000	  188032997.00000000
   Glu [18]	  218357322.00000000	  160547547.00000000
   Ser [20]	  291626304.00000000	  214031782.00000000
   Asp [21]	  327527585.00000000	  251010736.00000000
   Thr [22]	  201354314.00000000	  160282483.00000000
   Ile [23]	  182349229.00000000	  140368299.00000000
   Asn [25]	  222015929.00000000	  168935229.00000000
   Val [26]	  266532915.00000000	  205237047.00000000
   Lys [27]	  193201231.00000000	  148456778.00000000
   Ala [28]	  218613776.00000000	  163083161.00000000
   Lys [29]	  196517173.00000000	  147620646.00000000
   Thr [30]	  239080196.00000000	  173534624.00000000
   Gln [31]	  253829222.00000000	  193274013.00000000
   Asp [32]	  249683957.00000000	  189681043.00000000
   Lys [33]	  266874361.00000000	  203532046.00000000
   Glu [34]	  269026725.00000000	  193443391.00000000
   Gly [35]	  323369765.00000000	  250688076.00000000
   Ile [36]	  290408411.00000000	  228583500.00000000
   Asp [39]	  298593669.00000000	  224765377.00000000
   Gln [40]	  241374420.00000000	  183115287.00000000
   Gln [41]	  209212918.00000000	  154215581.00000000
   Arg [42]	  162569808.00000000	  124608812.00000000
   Leu [43]	  163921348.00000000	  127957081.00000000
   Ile [44]	  175768537.00000000	  136593210.00000000
   Phe [45]	  189841179.00000000	  141282774.00000000
   Ala [46]	  140950035.00000000	  101359088.00000000
   Gly [47]	  273119001.00000000	  200543473.00000000
   Lys [48]	  210516689.00000000	  145924663.00000000
   Gln [49]	  237256901.00000000	  143341566.00000000
   Leu [50]	  188253981.00000000	  134531396.00000000
   Glu [51]	  201531386.00000000	  148336308.00000000
   Asp [52]	  248652206.00000000	  194854756.00000000
   Arg [54]	  202855029.00000000	  161785716.00000000
   Thr [55]	  174408874.00000000	  132466759.00000000
   Leu [56]	  236322942.00000000	  181159472.00000000
   Ser [57]	  295341162.00000000	  229064935.00000000
   Asp [58]	  265136196.00000000	  195477755.00000000
   Tyr [59]	  261163420.00000000	  190845476.00000000
   Asn [60]	  310948817.00000000	  243847797.00000000
   Ile [61]	  216638131.00000000	  152540413.00000000
   Gln [62]	  258121616.00000000	  156660204.00000000
   Lys [63]	  332201767.00000000	  264786269.00000000
   Glu [64]	  203320141.00000000	  152151781.00000000
   Ser [65]	  267002665.00000000	  194549389.00000000
   Thr [66]	  259429562.00000000	  191822744.00000000
   Leu [67]	  193812560.00000000	  145557599.00000000
   His [68]	  180076175.00000000	  131716729.00000000
   Leu [69]	  232793156.00000000	  168487021.00000000
   Val [70]	  186287050.00000000	  135117100.00000000
   Leu [71]	  215952166.00000000	  155884796.00000000
   Arg [72]	  271953015.00000000	  171283532.00000000
   Leu [73]	  354284302.00000000	  106414015.00000000
   Arg [74]	  328878690.00000000	  52507349.00000000
   Gly [75]	  240183568.00000000	  -99852209.00000000
   Gly [76]	  363688011.00000000	  -492288908.00000000


SECTION:	 integral errors
Spectrum [ ]:	               0	               1
Peak name	              I0	              I1
    Gln [2]	  1517451.98810789	  1317594.19358135
    Ile [3]	  1517451.98810789	  1317594.19358135
    Phe [4]	  1517451.98810789	  1317594.19358135
    Val [5]	  1517451.98810789	  1317594.19358135
    Lys [6]	  1517451.98810789	  1317594.19358135
    Thr [7]	  1517451.98810789	  1317594.19358135
    Leu [8]	  1517451.98810789	  1317594.19358135
    Thr [9]	  1517451.98810789	  1317594.19358135
   Gly [10]	  1517451.98810789	  1317594.19358135
   Lys [11]	  1517451.98810789	  1317594.19358135
   Thr [12]	  1517451.98810789	  1317594.19358135
   Ile [13]	  1517451.98810789	  1317594.19358135
   Thr [14]	  1517451.98810789	  1317594.19358135
   Leu [15]	  1517451.98810789	  1317594.19358135
   Glu [16]	  1517451.98810789	  1317594.19358135
   Val [17]	  1517451.98810789	  1317594.19358135
   Glu [18]	  1517451.98810789	  1317594.19358135
   Ser [20]	  1517451.98810789	  1317594.19358135
   Asp [21]	  1517451.98810789	  1317594.19358135
   Thr [22]	  1517451.98810789	  1317594.19358135
   Ile [23]	  1517451.98810789	  1317594.19358135
   Asn [25]	  1517451.98810789	  1317594.19358135
   Val [26]	  1517451.98810789	  1317594.19358135
   Lys [27]	  1517451.98810789	  1317594.19358135
   Ala [28]	  1517451.98810789	  1317594.19358135
   Lys [29]	  1517451.98810789	  1317594.19358135
   Thr [30]	  1517451.98810789	  1317594.19358135
   Gln [31]	  1517451.98810789	  1317594.19358135
   Asp [32]	  1517451.98810789	  1317594.19358135
   Lys [33]	  1517451.98810789	  1317594.19358135
   Glu [34]	  1517451.98810789	  1317594.19358135
   Gly [35]	  1517451.98810789	  1317594.19358135
   Ile [36]	  1517451.98810789	  1317594.19358135
   Asp [39]	  1517451.98810789	  1317594.19358135
   Gln [40]	  1517451.98810789	  1317594.19358135
   Gln [41]	  1517451.98810789	  1317594.19358135
   Arg [42]	  1517451.98810789	  1317594.19358135
   Leu [43]	  1517451.98810789	  1317594.19358135
   Ile [44]	  1517451.98810789	  1317594.19358135
   Phe [45]	  1517451.98810789	  1317594.19358135
   Ala [46]	  1517451.98810789	  1317594.19358135
   Gly [47]	  1517451.98810789	  1317594.19358135
   Lys [48]	  1517451.98810789	  1317594.19358135
   Gln [49]	  1517451.98810789	  1317594.19358135
   Leu [50]	  1517451.98810789	  1317594.19358135
   Glu [51]	  1517451.98810789	  1317594.19358135
   Asp [52]	  1517451.98810789	  1317594.19358135
   Arg [54]	  1517451.98810789	  1317594.19358135
   Thr [55]	  1517451.98810789	  1317594.19358135
   Leu [56]	  1517451.98810789	  1317594.19358135
   Ser [57]	  1517451.98810789	  1317594.19358135
   Asp [58]	  1517451.98810789	  1317594.19358135
   Tyr [59]	  1517451.98810789	  1317594.19358135
   Asn [60]	  1517451.98810789	  1317594.19358135
   Ile [61]	  1517451.98810789	  1317594.19358135
   Gln [62]	  1517451.98810789	  1317594.19358135
   Lys [63]	  1517451.98810789	  1317594.19358135
   Glu [64]	  1517451.98810789	  1317594.19358135
   Ser [65]	  1517451.98810789	  1317594.19358135
   Thr [66]	  1517451.98810789	  1317594.19358135
   Leu [67]	  1517451.98810789	  1317594.19358135
   His [68]	  1517451.98810789	  1317594.19358135
   Leu [69]	  1517451.98810789	  1317594.19358135
   Val [70]	  1517451.98810789	  1317594.19358135
   Leu [71]	  1517451.98810789	  1317594.19358135
   Arg [72]	  1517451.98810789	  1317594.19358135
   Leu [73]	  1517451.98810789	  1317594.19358135
   Arg [74]	  1517451.98810789	  1317594.19358135
   Gly [75]	  1517451.98810789	  1317594.19358135
   Gly [76]	  1517451.98810789	  1317594.19358135


SECTION:	 details
Random error estimation of data:	 RMS per spectrum (or trace/plane)
Systematic error estimation of data:	 none
Used peaks:	 peaks from E:\data\dynamic\nmr\sample_ber\2D-Ref\pdata\10\peaklist.xml
Used integrals:	 peak intensities


SECTION:	 results
Peak name	   F1 [ppm]	   F2 [ppm]	   NOE	   error	   errorScale
Gln [2]	    122.508	      8.898	   0.7014	 0.0071372	   1.0000
Ile [3]	    114.800	      8.280	   0.7226	 0.0071483	   1.0000
Phe [4]	    118.172	      8.565	   0.7841	 0.0090542	   1.0000
Val [5]	    120.902	      9.256	   0.7139	 0.0073618	   1.0000
Lys [6]	    127.647	      8.914	   0.7222	 0.0071636	   1.0000
Thr [7]	    115.121	      8.703	   0.7345	 0.0067083	   1.0000
Leu [8]	    120.902	      9.061	   0.6580	 0.0067882	   1.0000
Thr [9]	    105.486	      7.596	   0.6132	 0.0076052	   1.0000
Gly [10]	    108.858	      7.784	   0.6436	 0.0046737	   1.0000
Lys [11]	    121.545	      7.230	   0.5581	 0.0047003	   1.0000
Thr [12]	    120.260	      8.589	   0.6435	 0.0061779	   1.0000
Ile [13]	    127.326	      9.508	   0.7272	 0.0087358	   1.0000
Thr [14]	    121.223	      8.679	   0.7669	 0.0064638	   1.0000
Leu [15]	    124.756	      8.695	   0.7816	 0.0084920	   1.0000
Glu [16]	    122.131	      8.081	   0.7832	 0.0067708	   1.0000
Val [17]	    117.209	      8.898	   0.7118	 0.0064496	   1.0000
Glu [18]	    118.975	      8.630	   0.7353	 0.0079068	   1.0000
Ser [20]	    103.077	      6.994	   0.7339	 0.0059158	   1.0000
Asp [21]	    123.472	      8.003	   0.7664	 0.0053657	   1.0000
Thr [22]	    108.697	      7.832	   0.7960	 0.0088774	   1.0000
Ile [23]	    120.902	      8.483	   0.7698	 0.0096563	   1.0000
Asn [25]	    121.063	      7.889	   0.7609	 0.0078910	   1.0000
Val [26]	    122.026	      8.076	   0.7700	 0.0066074	   1.0000
Lys [27]	    118.654	      8.516	   0.7684	 0.0091068	   1.0000
Ala [28]	    123.151	      7.946	   0.7460	 0.0079459	   1.0000
Lys [29]	    119.778	      7.824	   0.7512	 0.0088656	   1.0000
Thr [30]	    120.902	      8.247	   0.7258	 0.0071831	   1.0000
Gln [31]	    123.151	      8.516	   0.7614	 0.0069041	   1.0000
Asp [32]	    119.457	      7.979	   0.7597	 0.0070117	   1.0000
Lys [33]	    115.121	      7.393	   0.7627	 0.0065712	   1.0000
Glu [34]	    113.997	      8.687	   0.7190	 0.0063590	   1.0000
Gly [35]	    108.537	      8.459	   0.7752	 0.0054623	   1.0000
Ile [36]	    119.939	      6.124	   0.7871	 0.0061237	   1.0000
Asp [39]	    113.194	      8.483	   0.7527	 0.0058400	   1.0000
Gln [40]	    116.566	      7.784	   0.7586	 0.0072487	   1.0000
Gln [41]	    117.690	      7.434	   0.7371	 0.0082612	   1.0000
Arg [42]	    122.669	      8.467	   0.7665	 0.010811	   1.0000
Leu [43]	    124.114	      8.776	   0.7806	 0.010809	   1.0000
Ile [44]	    122.026	      9.085	   0.7771	 0.010060	   1.0000
Phe [45]	    124.756	      8.809	   0.7442	 0.0091410	   1.0000
Ala [46]	    132.465	      8.931	   0.7191	 0.012138	   1.0000
Gly [47]	    102.113	      8.052	   0.7343	 0.0063180	   1.0000
Lys [48]	    121.705	      7.946	   0.6932	 0.0080087	   1.0000
Gln [49]	    122.669	      8.589	   0.6042	 0.0067655	   1.0000
Leu [50]	    125.399	      8.516	   0.7146	 0.0090647	   1.0000
Glu [51]	    122.829	      8.337	   0.7360	 0.0085709	   1.0000
Asp [52]	    119.939	      8.109	   0.7836	 0.0071379	   1.0000
Arg [54]	    118.975	      7.426	   0.7975	 0.0088194	   1.0000
Thr [55]	    108.537	      8.792	   0.7595	 0.010037	   1.0000
Leu [56]	    117.690	      8.109	   0.7666	 0.0074373	   1.0000
Ser [57]	    113.194	      8.434	   0.7756	 0.0059819	   1.0000
Asp [58]	    124.114	      7.897	   0.7373	 0.0065193	   1.0000
Tyr [59]	    115.442	      7.222	   0.7308	 0.0065940	   1.0000
Asn [60]	    115.603	      8.109	   0.7842	 0.0057097	   1.0000
Ile [61]	    118.493	      7.206	   0.7041	 0.0078305	   1.0000
Gln [62]	    124.596	      7.572	   0.6069	 0.0062279	   1.0000
Lys [63]	    120.260	      8.434	   0.7971	 0.0053840	   1.0000
Glu [64]	    114.318	      9.272	   0.7483	 0.0085550	   1.0000
Ser [65]	    114.639	      7.629	   0.7286	 0.0064421	   1.0000
Thr [66]	    117.048	      8.670	   0.7394	 0.0066708	   1.0000
Leu [67]	    127.486	      9.378	   0.7510	 0.0089885	   1.0000
His [68]	    119.136	      9.191	   0.7315	 0.0095670	   1.0000
Leu [69]	    123.632	      8.255	   0.7238	 0.0073684	   1.0000
Val [70]	    126.362	      9.134	   0.7253	 0.0092160	   1.0000
Leu [71]	    122.829	      8.052	   0.7218	 0.0079344	   1.0000
Arg [72]	    123.472	      8.557	   0.6298	 0.0059853	   1.0000
Leu [73]	    124.114	      8.288	   0.3004	 0.0039353	   1.0000
Arg [74]	    121.545	      8.378	   0.1597	 0.0040735	   1.0000
Gly [75]	    110.624	      8.426	  -0.4157	 0.0060822	   1.0000
Gly [76]	    114.639	      7.889	   -1.354	 0.0067099	   1.0000
