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 3iux_1_B DATA FIRST_RESID 1 DATA SEQUENCE cNcKAPETFL cYWRcLQ 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 c HA 0.000 nan 4.570 nan 0.000 0.325 1 c C 0.000 174.042 174.090 -0.079 0.000 1.270 1 c CA 0.000 56.287 56.329 -0.070 0.000 1.963 1 c CB 0.000 42.461 42.510 -0.082 0.000 2.134 2 N N 1.477 120.124 118.700 -0.088 0.000 2.402 2 N HA 0.175 4.920 4.740 0.008 0.000 0.252 2 N C 0.839 176.283 175.510 -0.109 0.000 1.118 2 N CA -0.243 52.758 53.050 -0.081 0.000 0.945 2 N CB 0.583 39.030 38.487 -0.066 0.000 1.147 2 N HN 0.728 nan 8.380 nan 0.000 0.495 3 c N 2.996 121.541 118.600 -0.091 0.000 2.449 3 c HA 0.029 4.603 4.570 0.008 0.000 0.283 3 c C 2.029 176.076 174.090 -0.072 0.000 1.453 3 c CA 0.243 56.514 56.329 -0.097 0.000 1.779 3 c CB -0.666 41.803 42.510 -0.069 0.000 1.779 3 c HN 0.718 nan 8.230 nan 0.000 0.546 4 K N 0.868 121.234 120.400 -0.056 0.000 2.365 4 K HA 0.096 4.421 4.320 0.008 0.000 0.199 4 K C 0.747 177.324 176.600 -0.038 0.000 1.045 4 K CA 0.968 57.234 56.287 -0.034 0.000 0.962 4 K CB 0.079 32.564 32.500 -0.024 0.000 0.759 4 K HN 0.400 nan 8.250 nan 0.000 0.469 5 A N 0.945 123.719 122.820 -0.078 0.000 3.277 5 A HA 0.278 4.602 4.320 0.008 0.000 0.281 5 A C -2.506 174.972 177.584 -0.178 0.000 1.179 5 A CA -0.825 51.163 52.037 -0.082 0.000 0.879 5 A CB 0.562 19.538 19.000 -0.040 0.000 1.374 5 A HN -0.101 nan 8.150 nan 0.000 0.590 6 P HA -0.049 nan 4.420 nan 0.000 0.219 6 P C 0.879 177.912 177.300 -0.445 0.000 1.150 6 P CA 1.517 64.273 63.100 -0.573 0.000 0.814 6 P CB 0.311 31.270 31.700 -1.234 0.000 0.787 7 E N -2.674 117.322 120.200 -0.340 0.000 4.120 7 E HA -0.208 4.147 4.350 0.008 0.000 0.191 7 E C 0.397 177.059 176.600 0.103 0.000 1.227 7 E CA 1.999 58.379 56.400 -0.032 0.000 2.327 7 E CB -2.377 27.306 29.700 -0.030 0.000 1.820 7 E HN 0.369 nan 8.360 nan 0.000 0.383 8 T N -1.101 113.475 114.554 0.037 0.000 2.913 8 T HA 0.378 4.733 4.350 0.008 0.000 0.287 8 T C 0.722 175.590 174.700 0.280 0.000 1.008 8 T CA 0.033 62.226 62.100 0.155 0.000 1.067 8 T CB 1.177 70.100 68.868 0.092 0.000 0.996 8 T HN 0.293 nan 8.240 nan 0.000 0.513 9 F N 1.777 121.864 119.950 0.228 0.000 2.095 9 F HA -0.032 4.498 4.527 0.006 0.000 0.298 9 F C 1.779 177.737 175.800 0.264 0.000 1.104 9 F CA 1.397 59.555 58.000 0.263 0.000 1.232 9 F CB -0.542 38.524 39.000 0.111 0.000 0.987 9 F HN 0.532 nan 8.300 nan 0.000 0.475 10 L N -0.947 120.233 121.223 -0.071 0.000 2.201 10 L HA -0.223 4.121 4.340 0.008 0.000 0.212 10 L C 2.553 179.373 176.870 -0.083 0.000 1.105 10 L CA 0.755 55.495 54.840 -0.165 0.000 0.775 10 L CB -0.780 41.302 42.059 0.038 0.000 0.913 10 L HN 0.332 nan 8.230 nan 0.000 0.440 11 c N -1.142 117.418 118.600 -0.068 0.000 2.453 11 c HA -0.174 4.400 4.570 0.008 0.000 0.277 11 c C 2.624 176.631 174.090 -0.139 0.000 1.262 11 c CA 0.309 56.571 56.329 -0.111 0.000 1.718 11 c CB -0.739 41.673 42.510 -0.164 0.000 2.031 11 c HN 0.454 nan 8.230 nan 0.000 0.480 12 Y N -0.785 119.463 120.300 -0.087 0.000 2.151 12 Y HA -0.305 4.250 4.550 0.008 0.000 0.284 12 Y C 2.616 178.445 175.900 -0.118 0.000 1.166 12 Y CA 1.994 60.045 58.100 -0.081 0.000 1.163 12 Y CB -0.413 38.029 38.460 -0.031 0.000 0.974 12 Y HN 0.524 nan 8.280 nan 0.000 0.511 13 W N 1.208 122.335 121.300 -0.289 0.000 2.418 13 W HA -0.180 4.482 4.660 0.002 0.000 0.292 13 W C 2.448 178.875 176.519 -0.154 0.000 1.213 13 W CA 1.598 58.760 57.345 -0.305 0.000 1.283 13 W CB -0.264 28.836 29.460 -0.600 0.000 1.119 13 W HN 0.081 nan 8.180 nan 0.000 0.542 14 R N 0.084 120.561 120.500 -0.039 0.000 2.075 14 R HA -0.174 4.171 4.340 0.008 0.000 0.232 14 R C 2.329 178.557 176.300 -0.120 0.000 1.126 14 R CA 2.226 58.283 56.100 -0.071 0.000 0.963 14 R CB -0.914 29.367 30.300 -0.033 0.000 0.858 14 R HN 0.084 nan 8.270 nan 0.000 0.435 15 c N 0.715 119.252 118.600 -0.106 0.000 2.422 15 c HA -0.069 4.505 4.570 0.008 0.000 0.279 15 c C 2.492 176.512 174.090 -0.117 0.000 1.305 15 c CA 0.335 56.608 56.329 -0.094 0.000 1.757 15 c CB -1.038 41.428 42.510 -0.074 0.000 1.962 15 c HN 0.604 nan 8.230 nan 0.000 0.499 16 L N 1.022 122.136 121.223 -0.182 0.000 2.127 16 L HA -0.119 4.226 4.340 0.008 0.000 0.211 16 L C 1.279 177.998 176.870 -0.252 0.000 1.089 16 L CA 1.805 56.492 54.840 -0.254 0.000 0.757 16 L CB -0.594 41.172 42.059 -0.489 0.000 0.899 16 L HN 0.475 nan 8.230 nan 0.000 0.434 17 Q N 0.000 119.649 119.800 -0.251 0.000 0.000 17 Q HA 0.000 4.345 4.340 0.008 0.000 0.000 17 Q CA 0.000 55.687 55.803 -0.193 0.000 0.000 17 Q CB 0.000 28.623 28.738 -0.192 0.000 0.000 17 Q HN 0.000 nan 8.270 nan 0.000 0.000