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 1ebp_1_C DATA FIRST_RESID 3 DATA SEQUENCE TYScHFGPLT WVcKPQ 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 T HA 0.000 nan 4.350 nan 0.000 0.228 3 T C 0.000 174.379 174.700 -0.534 0.000 1.109 3 T CA 0.000 61.916 62.100 -0.306 0.000 1.349 3 T CB 0.000 68.725 68.868 -0.239 0.000 0.612 4 Y N 1.645 121.895 120.300 -0.085 0.000 2.587 4 Y HA 0.757 5.307 4.550 -0.000 0.000 0.337 4 Y C -0.000 175.842 175.900 -0.096 0.000 1.065 4 Y CA -1.007 57.041 58.100 -0.086 0.000 1.126 4 Y CB 1.780 40.177 38.460 -0.105 0.000 1.279 4 Y HN 0.014 nan 8.280 nan 0.000 0.489 5 S N 1.248 116.995 115.700 0.079 0.000 2.474 5 S HA 0.601 5.071 4.470 -0.000 0.000 0.321 5 S C -1.120 173.501 174.600 0.035 0.000 1.080 5 S CA -0.646 57.571 58.200 0.028 0.000 1.106 5 S CB 0.060 63.278 63.200 0.029 0.000 0.984 5 S HN 0.608 nan 8.310 nan 0.000 0.464 6 c N 3.683 122.273 118.600 -0.017 0.000 2.779 6 c HA 0.790 5.359 4.570 -0.000 0.000 0.314 6 c C -0.225 173.947 174.090 0.137 0.000 1.231 6 c CA -0.912 55.417 56.329 -0.000 0.000 1.652 6 c CB 1.109 43.505 42.510 -0.190 0.000 2.198 6 c HN 1.033 nan 8.230 nan 0.000 0.483 7 H N -1.177 117.991 119.070 0.164 0.000 2.985 7 H HA 0.571 5.127 4.556 -0.000 0.000 0.360 7 H C -1.753 173.676 175.328 0.169 0.000 1.221 7 H CA -0.786 55.304 56.048 0.071 0.000 1.121 7 H CB 0.664 30.442 29.762 0.026 0.000 1.854 7 H HN 0.409 nan 8.280 nan 0.000 0.551 8 F N 1.362 121.491 119.950 0.298 0.000 2.506 8 F HA 0.368 4.895 4.527 -0.000 0.000 0.371 8 F C 1.286 177.151 175.800 0.109 0.000 1.078 8 F CA 0.680 58.679 58.000 -0.002 0.000 1.195 8 F CB 0.732 39.674 39.000 -0.097 0.000 1.099 8 F HN 0.714 nan 8.300 nan 0.000 0.548 9 G N 3.328 112.234 108.800 0.178 0.000 2.642 9 G HA2 0.475 4.435 3.960 -0.000 0.000 0.291 9 G HA3 0.475 4.435 3.960 -0.000 0.000 0.291 9 G C -1.911 173.027 174.900 0.062 0.000 1.345 9 G CA -1.064 44.111 45.100 0.126 0.000 1.043 9 G HN 0.397 nan 8.290 nan 0.000 0.528 10 P HA 0.157 nan 4.420 nan 0.000 0.231 10 P C 1.434 178.719 177.300 -0.026 0.000 1.168 10 P CA 0.316 63.419 63.100 0.005 0.000 0.779 10 P CB 0.395 32.103 31.700 0.013 0.000 0.844 11 L N -2.686 118.521 121.223 -0.027 0.000 2.453 11 L HA 0.242 4.582 4.340 -0.000 0.000 0.190 11 L C 1.073 177.899 176.870 -0.072 0.000 1.093 11 L CA 1.181 55.996 54.840 -0.042 0.000 0.834 11 L CB -0.094 41.952 42.059 -0.021 0.000 1.090 11 L HN 0.025 nan 8.230 nan 0.000 0.489 12 T N -2.594 111.924 114.554 -0.060 0.000 2.648 12 T HA 0.245 4.595 4.350 -0.000 0.000 0.304 12 T C -2.020 172.660 174.700 -0.033 0.000 1.312 12 T CA -0.672 61.367 62.100 -0.103 0.000 1.023 12 T CB 0.341 69.193 68.868 -0.027 0.000 1.612 12 T HN 0.076 nan 8.240 nan 0.000 0.487 13 W N 1.182 122.505 121.300 0.037 0.000 2.257 13 W HA 0.441 5.101 4.660 -0.000 0.000 0.337 13 W C -0.081 176.374 176.519 -0.106 0.000 1.321 13 W CA -0.391 56.946 57.345 -0.013 0.000 1.267 13 W CB 0.247 29.696 29.460 -0.018 0.000 1.187 13 W HN 0.249 nan 8.180 nan 0.000 0.565 14 V N 4.815 124.757 119.914 0.047 0.000 2.304 14 V HA 0.242 4.362 4.120 -0.000 0.000 0.278 14 V C 0.062 176.080 176.094 -0.127 0.000 1.018 14 V CA -0.908 61.307 62.300 -0.142 0.000 0.814 14 V CB 0.069 31.634 31.823 -0.430 0.000 1.021 14 V HN 0.691 nan 8.190 nan 0.000 0.440 15 c N 3.944 122.513 118.600 -0.051 0.000 2.451 15 c HA 0.855 5.425 4.570 -0.000 0.000 0.391 15 c C 0.126 174.235 174.090 0.031 0.000 1.286 15 c CA -0.784 55.526 56.329 -0.032 0.000 1.935 15 c CB 1.783 44.227 42.510 -0.111 0.000 2.188 15 c HN 0.909 nan 8.230 nan 0.000 0.523 16 K N 0.952 121.438 120.400 0.142 0.000 2.598 16 K HA 0.318 4.638 4.320 -0.000 0.000 0.271 16 K C -3.114 173.645 176.600 0.265 0.000 0.947 16 K CA -0.752 55.641 56.287 0.177 0.000 0.854 16 K CB 2.229 34.787 32.500 0.096 0.000 1.401 16 K HN 0.378 nan 8.250 nan 0.000 0.415 17 P HA 0.051 nan 4.420 nan 0.000 0.276 17 P C -0.879 176.359 177.300 -0.104 0.000 1.243 17 P CA -0.041 62.997 63.100 -0.103 0.000 0.768 17 P CB 1.232 32.886 31.700 -0.077 0.000 0.856 18 Q N 0.000 119.697 119.800 -0.173 0.000 2.315 18 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 18 Q CA 0.000 55.738 55.803 -0.108 0.000 1.022 18 Q CB 0.000 28.668 28.738 -0.116 0.000 1.108 18 Q HN 0.000 nan 8.270 nan 0.000 0.481