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 3d32_1_C DATA FIRST_RESID 1 DATA SEQUENCE DATYTWEHLA WP 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.243 176.300 -0.095 0.000 2.045 1 D CA 0.000 53.998 54.000 -0.003 0.000 0.868 1 D CB 0.000 40.844 40.800 0.073 0.000 0.688 2 A N 0.717 123.420 122.820 -0.195 0.000 2.475 2 A HA 0.484 4.804 4.320 0.000 0.000 0.239 2 A C 0.473 177.702 177.584 -0.591 0.000 1.087 2 A CA 0.112 51.910 52.037 -0.398 0.000 0.779 2 A CB -0.161 18.526 19.000 -0.521 0.000 1.036 2 A HN 0.498 nan 8.150 nan 0.000 0.506 3 T N 1.617 115.871 114.554 -0.501 0.000 2.834 3 T HA 0.444 4.794 4.350 0.000 0.000 0.298 3 T C -0.883 173.429 174.700 -0.647 0.000 0.966 3 T CA 0.963 62.825 62.100 -0.395 0.000 1.141 3 T CB -0.317 68.427 68.868 -0.207 0.000 0.905 3 T HN 0.367 nan 8.240 nan 0.000 0.535 4 Y N 0.978 121.183 120.300 -0.159 0.000 2.570 4 Y HA 0.586 5.136 4.550 0.000 0.000 0.345 4 Y C 0.904 176.803 175.900 -0.002 0.000 1.014 4 Y CA -1.196 56.737 58.100 -0.279 0.000 1.063 4 Y CB 1.766 40.082 38.460 -0.241 0.000 1.272 4 Y HN 0.704 nan 8.280 nan 0.000 0.477 5 T N -3.041 111.768 114.554 0.425 0.000 2.927 5 T HA 0.132 4.482 4.350 0.000 0.000 0.286 5 T C 0.620 175.547 174.700 0.380 0.000 1.040 5 T CA -0.768 61.572 62.100 0.399 0.000 1.010 5 T CB 1.107 70.201 68.868 0.375 0.000 1.177 5 T HN 0.868 nan 8.240 nan 0.000 0.546 6 W N 0.921 122.310 121.300 0.148 0.000 2.325 6 W HA -0.182 4.478 4.660 0.001 0.000 0.299 6 W C 1.276 177.847 176.519 0.088 0.000 1.215 6 W CA 2.025 59.430 57.345 0.100 0.000 1.244 6 W CB -0.116 29.383 29.460 0.065 0.000 1.140 6 W HN 0.833 nan 8.180 nan 0.000 0.523 7 E N -1.139 119.160 120.200 0.164 0.000 2.268 7 E HA -0.181 4.169 4.350 0.000 0.000 0.195 7 E C 1.718 178.235 176.600 -0.138 0.000 0.995 7 E CA 1.082 57.479 56.400 -0.006 0.000 0.836 7 E CB -0.811 28.883 29.700 -0.010 0.000 0.763 7 E HN 0.368 nan 8.360 nan 0.000 0.491 8 H N -0.502 118.542 119.070 -0.043 0.000 2.559 8 H HA 0.059 4.615 4.556 -0.000 0.000 0.273 8 H C 1.147 176.345 175.328 -0.217 0.000 1.000 8 H CA 0.709 56.702 56.048 -0.091 0.000 1.195 8 H CB 0.316 30.066 29.762 -0.020 0.000 1.368 8 H HN 0.197 nan 8.280 nan 0.000 0.592 9 L N 0.012 121.110 121.223 -0.208 0.000 2.640 9 L HA 0.283 4.623 4.340 0.000 0.000 0.230 9 L C 1.153 177.874 176.870 -0.250 0.000 1.123 9 L CA -0.357 54.292 54.840 -0.319 0.000 0.900 9 L CB 0.223 41.914 42.059 -0.612 0.000 1.146 9 L HN 0.004 nan 8.230 nan 0.000 0.484 10 A N 0.408 123.115 122.820 -0.188 0.000 2.520 10 A HA -0.076 4.245 4.320 0.000 0.000 0.245 10 A C -0.193 177.390 177.584 -0.002 0.000 1.072 10 A CA -0.255 51.736 52.037 -0.076 0.000 0.761 10 A CB -0.013 18.954 19.000 -0.054 0.000 1.004 10 A HN 0.387 nan 8.150 nan 0.000 0.499 11 W N 5.169 126.414 121.300 -0.091 0.000 2.295 11 W HA 0.209 4.869 4.660 -0.000 0.000 0.335 11 W C -1.709 174.780 176.519 -0.049 0.000 1.351 11 W CA -0.788 56.519 57.345 -0.063 0.000 1.273 11 W CB 0.489 29.923 29.460 -0.044 0.000 1.214 11 W HN 0.661 nan 8.180 nan 0.000 0.563 12 P HA 0.000 nan 4.420 nan 0.000 0.216 12 P CA 0.000 62.891 63.100 -0.348 0.000 0.800 12 P CB 0.000 31.456 31.700 -0.407 0.000 0.726