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_B DATA FIRST_RESID 2 DATA SEQUENCE EQSGISQTVI VGPWGAK 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 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.599 176.600 -0.002 0.000 1.382 2 E CA 0.000 56.399 56.400 -0.002 0.000 0.976 2 E CB 0.000 29.699 29.700 -0.002 0.000 0.812 3 Q N 0.587 120.386 119.800 -0.001 0.000 2.377 3 Q HA 0.804 5.145 4.340 0.001 0.000 0.271 3 Q C -0.203 175.796 176.000 -0.001 0.000 1.077 3 Q CA -0.403 55.400 55.803 -0.001 0.000 0.820 3 Q CB 2.193 30.930 28.738 -0.001 0.000 1.347 3 Q HN 0.589 nan 8.270 nan 0.000 0.444 4 S N 1.221 116.920 115.700 -0.001 0.000 2.718 4 S HA 0.643 5.113 4.470 0.001 0.000 0.300 4 S C 0.586 175.186 174.600 -0.000 0.000 1.117 4 S CA -0.132 58.067 58.200 -0.001 0.000 1.002 4 S CB 1.153 64.353 63.200 -0.001 0.000 1.092 4 S HN 0.856 nan 8.310 nan 0.000 0.542 5 G N 1.109 109.909 108.800 -0.000 0.000 2.920 5 G HA2 0.221 4.182 3.960 0.001 0.000 0.208 5 G HA3 0.221 4.182 3.960 0.001 0.000 0.208 5 G C 0.112 175.013 174.900 0.001 0.000 1.159 5 G CA -0.035 45.066 45.100 0.000 0.000 0.784 5 G HN 0.627 nan 8.290 nan 0.000 0.535 6 I N 1.417 121.987 120.570 0.000 0.000 2.304 6 I HA 0.191 4.361 4.170 0.001 0.000 0.291 6 I C 0.589 176.707 176.117 0.001 0.000 1.018 6 I CA -0.510 60.790 61.300 0.001 0.000 1.260 6 I CB 1.697 39.697 38.000 0.000 0.000 1.390 6 I HN -0.056 nan 8.210 nan 0.000 0.475 7 S N 6.014 121.715 115.700 0.002 0.000 2.549 7 S HA 0.102 4.572 4.470 0.001 0.000 0.286 7 S C -0.039 174.562 174.600 0.002 0.000 1.314 7 S CA -0.466 57.736 58.200 0.002 0.000 1.062 7 S CB 0.379 63.581 63.200 0.003 0.000 0.865 7 S HN 0.458 nan 8.310 nan 0.000 0.498 8 Q N 2.504 122.305 119.800 0.002 0.000 2.215 8 Q HA 0.557 4.897 4.340 0.001 0.000 0.256 8 Q C -0.516 175.487 176.000 0.004 0.000 0.972 8 Q CA -0.412 55.393 55.803 0.002 0.000 0.889 8 Q CB 1.822 30.561 28.738 0.001 0.000 1.281 8 Q HN 0.749 nan 8.270 nan 0.000 0.456 9 T N -0.304 114.253 114.554 0.005 0.000 2.916 9 T HA 0.339 4.689 4.350 0.001 0.000 0.305 9 T C -0.380 174.326 174.700 0.009 0.000 1.119 9 T CA -0.582 61.523 62.100 0.008 0.000 1.008 9 T CB 1.800 70.674 68.868 0.011 0.000 1.129 9 T HN 0.258 nan 8.240 nan 0.000 0.480 10 V N 2.915 122.836 119.914 0.012 0.000 2.637 10 V HA 0.358 4.479 4.120 0.001 0.000 0.296 10 V C -0.147 175.958 176.094 0.018 0.000 1.046 10 V CA 0.064 62.372 62.300 0.013 0.000 1.066 10 V CB 0.416 32.250 31.823 0.018 0.000 0.968 10 V HN 0.647 nan 8.190 nan 0.000 0.483 11 I N 5.384 125.960 120.570 0.011 0.000 2.499 11 I HA 0.468 4.638 4.170 0.001 0.000 0.288 11 I C -0.451 175.667 176.117 0.001 0.000 1.048 11 I CA -0.778 60.530 61.300 0.014 0.000 1.062 11 I CB 2.071 40.070 38.000 -0.002 0.000 1.238 11 I HN 0.465 nan 8.210 nan 0.000 0.426 12 V N 2.760 122.696 119.914 0.037 0.000 2.630 12 V HA 1.096 5.216 4.120 0.001 0.000 0.305 12 V C 0.291 176.294 176.094 -0.151 0.000 1.046 12 V CA -0.078 62.221 62.300 -0.002 0.000 0.934 12 V CB 0.915 32.845 31.823 0.179 0.000 1.003 12 V HN 1.097 nan 8.190 nan 0.000 0.451 13 G N 3.273 111.713 108.800 -0.600 0.000 2.331 13 G HA2 0.173 4.133 3.960 0.001 0.000 0.479 13 G HA3 0.173 4.133 3.960 0.001 0.000 0.479 13 G C -2.834 171.728 174.900 -0.564 0.000 1.262 13 G CA -0.242 44.246 45.100 -1.020 0.000 1.029 13 G HN 1.105 nan 8.290 nan 0.000 0.487 14 P HA 0.575 nan 4.420 nan 0.000 0.282 14 P C -1.042 176.003 177.300 -0.425 0.000 1.259 14 P CA -0.435 62.470 63.100 -0.324 0.000 0.826 14 P CB 0.995 32.623 31.700 -0.119 0.000 1.064 15 W N 0.267 121.567 121.300 -0.000 0.000 2.529 15 W HA 0.488 5.148 4.660 -0.000 0.000 0.321 15 W C 0.504 177.023 176.519 -0.000 0.000 1.047 15 W CA 0.509 57.854 57.345 -0.000 0.000 1.216 15 W CB 1.922 31.382 29.460 -0.000 0.000 1.357 15 W HN 0.960 nan 8.180 nan 0.000 0.489 16 G N 0.913 109.824 108.800 0.184 0.000 2.297 16 G HA2 0.183 4.143 3.960 0.001 0.000 0.209 16 G HA3 0.183 4.143 3.960 0.001 0.000 0.209 16 G C -0.881 174.053 174.900 0.056 0.000 1.267 16 G CA -0.488 44.677 45.100 0.109 0.000 1.127 16 G HN 0.753 nan 8.290 nan 0.000 0.498 17 A N 0.261 123.103 122.820 0.038 0.000 2.540 17 A HA 0.528 4.848 4.320 0.001 0.000 0.239 17 A C 0.814 178.399 177.584 0.002 0.000 1.061 17 A CA 1.288 53.336 52.037 0.018 0.000 0.758 17 A CB -0.023 18.986 19.000 0.015 0.000 0.991 17 A HN 0.736 nan 8.150 nan 0.000 0.502 18 K N 0.000 120.395 120.400 -0.008 0.000 0.000 18 K HA 0.000 4.320 4.320 0.001 0.000 0.000 18 K CA 0.000 56.273 56.287 -0.024 0.000 0.000 18 K CB 0.000 32.483 32.500 -0.029 0.000 0.000 18 K HN 0.000 nan 8.250 nan 0.000 0.000