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 1l4w_1_B DATA FIRST_RESID 180 DATA SEQUENCE EERGWKHWVY YTCCPDTPYL DITEE 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 180 E HA 0.000 4.338 4.350 -0.021 0.000 0.291 180 E C 0.000 176.578 176.600 -0.036 0.000 1.382 180 E CA 0.000 56.384 56.400 -0.026 0.000 0.976 180 E CB 0.000 29.684 29.700 -0.027 0.000 0.812 181 E N 0.261 120.432 120.200 -0.048 0.000 2.062 181 E HA 0.070 4.381 4.350 -0.065 0.000 0.196 181 E C -0.680 175.873 176.600 -0.077 0.000 0.949 181 E CA 0.318 56.676 56.400 -0.069 0.000 0.889 181 E CB 0.712 30.360 29.700 -0.088 0.000 0.928 181 E HN -0.223 8.109 8.360 -0.046 0.000 0.476 182 R N -1.456 118.993 120.500 -0.085 0.000 1.430 182 R HA -0.200 4.097 4.340 -0.073 0.000 0.404 182 R C -0.622 175.598 176.300 -0.134 0.000 1.314 182 R CA -0.010 56.043 56.100 -0.079 0.000 1.171 182 R CB -0.678 29.603 30.300 -0.031 0.000 3.410 182 R HN 0.086 8.305 8.270 -0.085 0.000 0.488 183 G N 2.008 110.681 108.800 -0.211 0.000 3.226 183 G HA2 0.463 4.196 3.960 -0.378 0.000 0.190 183 G HA3 0.463 4.101 3.960 -0.782 -0.147 0.190 183 G C -0.999 173.812 174.900 -0.148 0.000 1.988 183 G CA 0.083 44.936 45.100 -0.411 0.000 0.859 183 G HN 0.050 8.235 8.290 -0.174 0.000 0.631 184 W N -1.195 120.124 121.300 0.033 0.000 4.355 184 W HA 0.489 5.173 4.660 0.040 0.000 0.643 184 W C -0.456 176.102 176.519 0.065 0.000 3.363 184 W CA -0.781 56.592 57.345 0.046 0.000 1.119 184 W CB 1.306 30.794 29.460 0.047 0.000 2.245 184 W HN -0.156 7.666 8.180 -0.598 0.000 0.392 185 K N 1.695 122.440 120.400 0.576 0.000 2.668 185 K HA 0.178 4.731 4.320 0.388 0.000 0.246 185 K C -2.036 174.441 176.600 -0.206 0.000 0.976 185 K CA 0.032 56.452 56.287 0.222 0.000 0.902 185 K CB 1.650 34.222 32.500 0.121 0.000 1.172 185 K HN -0.215 8.168 8.250 0.221 0.000 0.452 186 H N 5.602 124.584 119.070 -0.147 0.000 2.934 186 H HA 0.306 4.680 4.556 -0.303 0.000 0.340 186 H C -2.664 172.631 175.328 -0.055 0.000 1.008 186 H CA -0.402 55.483 56.048 -0.271 0.000 1.317 186 H CB 3.061 32.508 29.762 -0.525 0.000 1.670 186 H HN -0.020 8.442 8.280 0.303 0.000 0.516 187 W N 3.132 124.497 121.300 0.110 0.000 3.047 187 W HA 0.209 4.923 4.660 0.090 0.000 0.341 187 W C -1.945 174.613 176.519 0.065 0.000 1.225 187 W CA -1.088 56.292 57.345 0.060 0.000 1.150 187 W CB 3.886 33.289 29.460 -0.096 0.000 1.470 187 W HN 0.022 8.242 8.180 0.067 0.000 0.578 188 V N 0.566 120.789 119.914 0.515 0.000 2.707 188 V HA 0.118 4.396 4.120 0.264 0.000 0.271 188 V C -2.277 174.152 176.094 0.559 0.000 1.013 188 V CA -0.523 62.022 62.300 0.408 0.000 0.908 188 V CB 2.823 34.883 31.823 0.394 0.000 1.051 188 V HN 0.499 9.139 8.190 0.749 0.000 0.476 189 Y N 5.032 125.602 120.300 0.450 0.000 2.367 189 Y HA 0.142 5.035 4.550 0.572 0.000 0.342 189 Y C -0.960 175.152 175.900 0.352 0.000 0.979 189 Y CA -0.889 57.447 58.100 0.393 0.000 1.161 189 Y CB 1.075 39.583 38.460 0.080 0.000 1.155 189 Y HN 0.016 8.519 8.280 0.373 0.000 0.503 190 Y N 4.366 124.819 120.300 0.255 0.000 2.326 190 Y HA 0.177 4.741 4.550 0.023 0.000 0.337 190 Y C 0.164 176.138 175.900 0.124 0.000 1.023 190 Y CA -2.546 55.611 58.100 0.095 0.000 1.143 190 Y CB 0.521 38.990 38.460 0.016 0.000 1.183 190 Y HN 0.323 9.148 8.280 0.907 0.000 0.485 191 T N 0.956 115.621 114.554 0.185 0.000 2.853 191 T HA -0.120 4.293 4.350 0.106 0.000 0.298 191 T C 0.022 174.800 174.700 0.130 0.000 0.978 191 T CA 0.969 63.138 62.100 0.116 0.000 1.152 191 T CB 0.309 69.208 68.868 0.052 0.000 0.914 191 T HN 0.384 8.692 8.240 0.113 0.000 0.539 192 C N 6.121 125.489 119.300 0.113 0.000 6.250 192 C HA -0.102 4.402 4.460 0.074 0.000 0.212 192 C C -1.352 173.696 174.990 0.097 0.000 1.162 192 C CA 0.066 59.145 59.018 0.102 0.000 1.149 192 C CB -0.210 27.609 27.740 0.132 0.000 2.303 192 C HN 0.602 8.889 8.230 0.095 0.000 0.676 193 C N 3.180 122.559 119.300 0.131 0.000 2.642 193 C HA 0.334 4.841 4.460 0.078 0.000 0.344 193 C C -2.563 172.504 174.990 0.129 0.000 1.110 193 C CA -2.340 56.745 59.018 0.111 0.000 1.298 193 C CB 0.834 28.641 27.740 0.111 0.000 1.827 193 C HN -0.242 8.095 8.230 0.178 0.000 0.467 194 P HA 0.095 4.580 4.420 0.108 0.000 0.238 194 P C -1.010 176.352 177.300 0.103 0.000 1.183 194 P CA 1.084 64.236 63.100 0.087 0.000 0.813 194 P CB 0.628 32.349 31.700 0.034 0.000 0.944 195 D N -0.210 120.231 120.400 0.069 0.000 2.349 195 D HA -0.050 4.624 4.640 0.058 0.000 0.224 195 D C -0.264 176.047 176.300 0.017 0.000 1.029 195 D CA 1.775 55.803 54.000 0.046 0.000 0.879 195 D CB -0.043 40.771 40.800 0.024 0.000 0.906 195 D HN 0.283 8.688 8.370 0.059 0.000 0.528 196 T N -5.791 108.777 114.554 0.022 0.000 3.416 196 T HA 0.291 4.536 4.350 -0.174 0.000 0.245 196 T C -2.064 172.551 174.700 -0.142 0.000 1.081 196 T CA -3.770 58.262 62.100 -0.114 0.000 1.190 196 T CB 0.404 69.205 68.868 -0.112 0.000 1.068 196 T HN -0.580 7.632 8.240 0.078 0.074 0.580 197 P HA -0.043 4.757 4.420 0.633 0.000 0.275 197 P C -1.461 175.866 177.300 0.045 0.000 1.227 197 P CA -0.439 62.879 63.100 0.364 0.000 0.781 197 P CB 0.772 32.850 31.700 0.630 0.000 0.906 198 Y N 1.512 121.855 120.300 0.072 0.000 2.491 198 Y HA 0.130 4.566 4.550 -0.190 0.000 0.334 198 Y C -1.482 174.152 175.900 -0.444 0.000 0.969 198 Y CA -1.975 56.046 58.100 -0.133 0.000 1.241 198 Y CB -0.521 37.916 38.460 -0.038 0.000 1.105 198 Y HN -0.209 8.584 8.280 0.854 0.000 0.503 199 L N 2.542 123.359 121.223 -0.676 0.000 2.325 199 L HA 0.189 3.193 4.340 -2.226 0.000 0.279 199 L C -1.092 175.424 176.870 -0.590 0.000 1.054 199 L CA -0.474 53.617 54.840 -1.248 0.000 0.804 199 L CB 1.658 43.043 42.059 -1.123 0.000 1.200 199 L HN 0.169 8.123 8.230 -0.460 0.000 0.436 200 D N 4.425 124.520 120.400 -0.509 0.000 2.575 200 D HA 0.402 4.940 4.640 -0.170 0.000 0.250 200 D C -1.517 174.870 176.300 0.144 0.000 1.279 200 D CA 0.001 53.907 54.000 -0.158 0.000 0.925 200 D CB 2.158 42.810 40.800 -0.247 0.000 1.261 200 D HN 0.001 7.897 8.370 -0.790 0.000 0.567 201 I N -2.571 118.057 120.570 0.097 0.000 3.746 201 I HA 0.353 4.805 4.170 0.469 0.000 0.262 201 I C -1.145 174.810 176.117 -0.270 0.000 1.153 201 I CA 0.575 61.947 61.300 0.120 0.000 1.395 201 I CB 1.791 39.791 38.000 0.000 0.000 1.589 201 I HN -0.111 8.076 8.210 -0.038 0.000 0.441 202 T N 0.258 114.670 114.554 -0.237 0.000 3.047 202 T HA 0.244 4.313 4.350 -0.469 0.000 0.340 202 T C -1.418 173.170 174.700 -0.187 0.000 1.421 202 T CA 0.049 61.957 62.100 -0.319 0.000 1.090 202 T CB 2.259 70.942 68.868 -0.308 0.000 1.292 202 T HN -0.606 7.546 8.240 -0.147 0.000 0.480 203 E N 4.094 124.192 120.200 -0.169 0.000 2.656 203 E HA 0.138 4.426 4.350 -0.104 0.000 0.395 203 E C -1.247 175.297 176.600 -0.092 0.000 1.028 203 E CA 0.404 56.737 56.400 -0.111 0.000 0.728 203 E CB 0.214 29.860 29.700 -0.090 0.000 1.577 203 E HN 0.372 8.609 8.360 -0.206 0.000 0.384 204 E N 0.000 120.146 120.200 -0.091 0.000 0.000 204 E HA 0.000 4.308 4.350 -0.070 0.000 0.000 204 E CA 0.000 56.358 56.400 -0.070 0.000 0.000 204 E CB 0.000 29.658 29.700 -0.070 0.000 0.000 204 E HN 0.000 8.301 8.360 -0.098 0.000 0.000