REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1qr1_1_C DATA FIRST_RESID 1 DATA SEQUENCE IISAVVGIL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 1 I C 0.000 176.117 176.117 -0.000 0.000 1.063 1 I CA 0.000 61.300 61.300 -0.000 0.000 1.566 1 I CB 0.000 38.000 38.000 -0.000 0.000 1.214 2 I N 2.215 122.785 120.570 -0.000 0.000 2.638 2 I HA 0.199 4.369 4.170 -0.000 0.000 0.286 2 I C 0.983 177.100 176.117 -0.000 0.000 1.088 2 I CA 0.581 61.881 61.300 -0.000 0.000 1.397 2 I CB 1.572 39.572 38.000 -0.000 0.000 1.414 2 I HN 0.790 9.000 8.210 -0.000 0.000 0.566 3 S N 3.997 119.697 115.700 -0.000 0.000 2.585 3 S HA 0.328 4.798 4.470 -0.000 0.000 0.273 3 S C 0.896 175.496 174.600 -0.000 0.000 1.339 3 S CA 0.083 58.282 58.200 -0.000 0.000 1.028 3 S CB 1.062 64.262 63.200 -0.000 0.000 0.906 3 S HN 0.694 9.004 8.310 -0.000 0.000 0.528 4 A N 3.968 126.788 122.820 -0.000 0.000 2.195 4 A HA 0.367 4.687 4.320 -0.000 0.000 0.210 4 A C 0.511 178.095 177.584 -0.000 0.000 1.165 4 A CA -0.031 52.006 52.037 -0.000 0.000 0.806 4 A CB -0.170 18.830 19.000 -0.000 0.000 0.847 4 A HN 0.653 8.803 8.150 -0.000 0.000 0.482 5 V N -0.686 119.228 119.914 -0.000 0.000 2.785 5 V HA 0.491 4.611 4.120 -0.000 0.000 0.300 5 V C 0.011 176.105 176.094 -0.000 0.000 1.062 5 V CA -0.271 62.029 62.300 -0.000 0.000 1.029 5 V CB 1.398 33.221 31.823 -0.000 0.000 1.024 5 V HN 0.048 8.238 8.190 -0.000 0.000 0.477 6 V N 2.285 122.199 119.914 -0.000 0.000 3.572 6 V HA 0.347 4.467 4.120 -0.000 0.000 0.245 6 V C 0.236 176.330 176.094 -0.000 0.000 0.932 6 V CA -0.011 62.289 62.300 -0.000 0.000 1.085 6 V CB 1.310 33.133 31.823 -0.000 0.000 0.913 6 V HN 1.138 9.328 8.190 -0.000 0.000 0.505 7 G N 5.488 114.288 108.800 -0.000 0.000 2.364 7 G HA2 0.528 4.488 3.960 -0.000 0.000 0.267 7 G HA3 0.528 4.488 3.960 -0.000 0.000 0.267 7 G C -0.041 174.859 174.900 -0.000 0.000 1.233 7 G CA -0.397 44.703 45.100 -0.000 0.000 0.885 7 G HN 0.454 8.744 8.290 -0.000 0.000 0.490 8 I N 2.098 122.668 120.570 -0.000 0.000 2.692 8 I HA 0.052 4.222 4.170 -0.000 0.000 0.284 8 I C 1.213 177.330 176.117 -0.000 0.000 1.159 8 I CA -0.047 61.253 61.300 -0.000 0.000 1.423 8 I CB 0.686 38.686 38.000 -0.000 0.000 1.380 8 I HN 0.267 8.477 8.210 -0.000 0.000 0.580 9 L N 0.000 121.223 121.223 -0.000 0.000 2.949 9 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 9 L CA 0.000 54.840 54.840 -0.000 0.000 0.813 9 L CB 0.000 42.059 42.059 -0.000 0.000 0.961 9 L HN 0.000 8.230 8.230 -0.000 0.000 0.502