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 1kuj_1_D DATA FIRST_RESID 3 DATA SEQUENCE QSGISQTVIV GPWGAK 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 3 Q HA 0.000 nan 4.340 nan 0.000 0.214 3 Q C 0.000 175.999 176.000 -0.001 0.000 1.003 3 Q CA 0.000 55.802 55.803 -0.001 0.000 1.022 3 Q CB 0.000 28.738 28.738 -0.001 0.000 1.108 4 S N -0.335 115.365 115.700 -0.001 0.000 2.690 4 S HA 0.702 5.173 4.470 0.002 0.000 0.291 4 S C 0.647 175.246 174.600 -0.000 0.000 1.138 4 S CA 0.413 58.612 58.200 -0.001 0.000 1.013 4 S CB 1.207 64.406 63.200 -0.001 0.000 1.053 4 S HN 0.750 nan 8.310 nan 0.000 0.539 5 G N 1.446 110.246 108.800 -0.000 0.000 3.233 5 G HA2 0.275 4.236 3.960 0.002 0.000 0.227 5 G HA3 0.275 4.236 3.960 0.002 0.000 0.227 5 G C -0.008 174.892 174.900 0.000 0.000 1.175 5 G CA -0.116 44.984 45.100 0.000 0.000 0.781 5 G HN 0.619 nan 8.290 nan 0.000 0.542 6 I N 1.096 121.666 120.570 0.000 0.000 2.339 6 I HA 0.220 4.391 4.170 0.002 0.000 0.290 6 I C 0.464 176.582 176.117 0.001 0.000 0.994 6 I CA -0.631 60.669 61.300 0.001 0.000 1.191 6 I CB 1.952 39.952 38.000 0.000 0.000 1.343 6 I HN -0.037 nan 8.210 nan 0.000 0.458 7 S N 6.244 121.945 115.700 0.002 0.000 2.560 7 S HA 0.119 4.590 4.470 0.002 0.000 0.284 7 S C -0.274 174.327 174.600 0.002 0.000 1.327 7 S CA -0.264 57.937 58.200 0.002 0.000 1.055 7 S CB 0.368 63.570 63.200 0.003 0.000 0.868 7 S HN 0.638 nan 8.310 nan 0.000 0.506 8 Q N 1.941 121.742 119.800 0.002 0.000 2.351 8 Q HA 0.754 5.095 4.340 0.002 0.000 0.273 8 Q C -0.623 175.380 176.000 0.004 0.000 1.077 8 Q CA -1.070 54.735 55.803 0.003 0.000 0.843 8 Q CB 1.825 30.564 28.738 0.001 0.000 1.367 8 Q HN 0.611 nan 8.270 nan 0.000 0.449 9 T N -1.653 112.904 114.554 0.005 0.000 2.868 9 T HA 0.410 4.761 4.350 0.002 0.000 0.306 9 T C -0.761 173.945 174.700 0.009 0.000 1.224 9 T CA -0.654 61.451 62.100 0.008 0.000 1.012 9 T CB 1.596 70.471 68.868 0.011 0.000 1.221 9 T HN 0.446 nan 8.240 nan 0.000 0.499 10 V N 3.170 123.092 119.914 0.012 0.000 2.599 10 V HA 0.322 4.443 4.120 0.002 0.000 0.300 10 V C 0.156 176.261 176.094 0.019 0.000 1.034 10 V CA 0.255 62.563 62.300 0.014 0.000 1.115 10 V CB 0.107 31.942 31.823 0.019 0.000 0.934 10 V HN 0.691 nan 8.190 nan 0.000 0.485 11 I N 5.682 126.258 120.570 0.011 0.000 2.478 11 I HA 0.485 4.656 4.170 0.002 0.000 0.287 11 I C -0.453 175.662 176.117 -0.003 0.000 1.042 11 I CA -0.769 60.538 61.300 0.012 0.000 1.067 11 I CB 2.060 40.059 38.000 -0.001 0.000 1.233 11 I HN 0.475 nan 8.210 nan 0.000 0.431 12 V N 2.664 122.594 119.914 0.026 0.000 2.667 12 V HA 1.100 5.221 4.120 0.002 0.000 0.308 12 V C 0.216 176.210 176.094 -0.167 0.000 1.048 12 V CA -0.133 62.154 62.300 -0.022 0.000 0.928 12 V CB 1.029 32.943 31.823 0.152 0.000 1.004 12 V HN 1.096 nan 8.190 nan 0.000 0.444 13 G N 3.238 111.659 108.800 -0.632 0.000 2.362 13 G HA2 0.172 4.133 3.960 0.002 0.000 0.517 13 G HA3 0.172 4.133 3.960 0.002 0.000 0.517 13 G C -2.960 171.606 174.900 -0.557 0.000 1.256 13 G CA -0.267 44.219 45.100 -1.022 0.000 1.027 13 G HN 1.063 nan 8.290 nan 0.000 0.491 14 P HA 0.568 nan 4.420 nan 0.000 0.279 14 P C -0.921 176.102 177.300 -0.461 0.000 1.252 14 P CA -0.395 62.502 63.100 -0.337 0.000 0.811 14 P CB 0.896 32.523 31.700 -0.121 0.000 1.035 15 W N -0.755 120.545 121.300 -0.000 0.000 2.632 15 W HA 0.455 5.115 4.660 -0.000 0.000 0.328 15 W C 0.649 177.168 176.519 -0.000 0.000 1.044 15 W CA 0.151 57.496 57.345 -0.000 0.000 1.225 15 W CB 2.072 31.532 29.460 -0.000 0.000 1.396 15 W HN 0.833 nan 8.180 nan 0.000 0.499 16 G N 0.865 109.783 108.800 0.196 0.000 2.227 16 G HA2 0.319 4.280 3.960 0.002 0.000 0.168 16 G HA3 0.319 4.280 3.960 0.002 0.000 0.168 16 G C -0.078 174.859 174.900 0.061 0.000 1.006 16 G CA -0.143 45.025 45.100 0.113 0.000 0.684 16 G HN 1.509 nan 8.290 nan 0.000 0.489 17 A N -1.587 121.258 122.820 0.041 0.000 2.464 17 A HA 0.451 4.772 4.320 0.002 0.000 0.656 17 A C -0.109 177.468 177.584 -0.013 0.000 0.273 17 A CA 0.532 52.578 52.037 0.014 0.000 0.184 17 A CB -0.611 18.398 19.000 0.015 0.000 3.757 17 A HN 0.947 nan 8.150 nan 0.000 0.531 18 K N 0.000 120.384 120.400 -0.026 0.000 2.780 18 K HA 0.000 4.321 4.320 0.002 0.000 0.191 18 K CA 0.000 56.258 56.287 -0.048 0.000 0.838 18 K CB 0.000 32.471 32.500 -0.048 0.000 1.064 18 K HN 0.000 nan 8.250 nan 0.000 0.543