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 1kwd_7_A DATA FIRST_RESID 172 DATA SEQUENCE PcSIcSNNPT cWAIcK 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 172 P HA 0.000 4.387 4.420 -0.054 0.000 0.216 172 P C 0.000 177.256 177.300 -0.073 0.000 1.155 172 P CA 0.000 63.068 63.100 -0.054 0.000 0.800 172 P CB 0.000 31.676 31.700 -0.040 0.000 0.726 173 c N 1.763 120.305 118.600 -0.097 0.000 2.388 173 c HA 0.205 4.690 4.570 -0.141 0.000 0.362 173 c C 0.997 175.019 174.090 -0.113 0.000 1.266 173 c CA -0.923 55.322 56.329 -0.140 0.000 2.028 173 c CB 0.544 42.925 42.510 -0.216 0.000 2.440 173 c HN 0.098 8.275 8.230 -0.089 0.000 0.547 174 S N 2.933 118.569 115.700 -0.106 0.000 2.576 174 S HA 0.111 4.553 4.470 -0.046 0.000 0.276 174 S C 0.115 174.683 174.600 -0.053 0.000 1.339 174 S CA -0.311 57.850 58.200 -0.064 0.000 1.039 174 S CB 0.812 63.984 63.200 -0.047 0.000 0.902 174 S HN 0.232 8.470 8.310 -0.120 0.000 0.516 175 I N 0.919 121.480 120.570 -0.015 0.000 2.472 175 I HA -0.047 4.135 4.170 0.020 0.000 0.305 175 I C -1.375 174.772 176.117 0.051 0.000 1.196 175 I CA 0.264 61.575 61.300 0.018 0.000 1.613 175 I CB -1.926 36.085 38.000 0.018 0.000 1.501 175 I HN -0.045 8.156 8.210 -0.015 0.000 0.754 176 c N 9.613 128.269 118.600 0.093 0.000 2.344 176 c HA 0.280 4.926 4.570 0.126 0.000 0.326 176 c C 0.555 174.832 174.090 0.311 0.000 1.201 176 c CA -0.388 56.046 56.329 0.175 0.000 1.410 176 c CB 1.217 43.840 42.510 0.188 0.000 2.070 176 c HN 0.037 8.276 8.230 0.066 0.030 0.445 177 S N 5.491 121.307 115.700 0.194 0.000 2.341 177 S HA -0.119 4.477 4.470 0.210 0.000 0.216 177 S C -0.050 174.575 174.600 0.042 0.000 1.034 177 S CA 2.275 60.562 58.200 0.144 0.000 0.964 177 S CB 0.351 63.598 63.200 0.077 0.000 0.882 177 S HN 0.485 8.875 8.310 0.132 0.000 0.469 178 N N 0.432 119.145 118.700 0.022 0.000 2.640 178 N HA 0.115 4.775 4.740 -0.133 0.000 0.262 178 N C -2.158 173.358 175.510 0.009 0.000 1.174 178 N CA 0.846 53.869 53.050 -0.045 0.000 0.791 178 N CB 0.619 39.071 38.487 -0.058 0.000 1.279 178 N HN -0.335 8.081 8.380 0.060 0.000 0.535 179 N N 4.395 123.122 118.700 0.044 0.000 2.664 179 N HA 0.375 5.138 4.740 0.038 0.000 0.268 179 N C -1.531 174.031 175.510 0.086 0.000 1.222 179 N CA -1.707 51.384 53.050 0.069 0.000 0.805 179 N CB 0.937 39.479 38.487 0.091 0.000 1.399 179 N HN -0.168 8.226 8.380 0.024 0.000 0.547 180 P HA -0.184 4.272 4.420 0.060 0.000 0.217 180 P C 1.206 178.560 177.300 0.090 0.000 1.148 180 P CA 1.930 65.065 63.100 0.059 0.000 0.834 180 P CB 0.101 31.816 31.700 0.025 0.000 0.783 181 T N -4.924 109.675 114.554 0.076 0.000 2.735 181 T HA -0.135 4.253 4.350 0.063 0.000 0.256 181 T C 1.156 175.905 174.700 0.083 0.000 1.042 181 T CA 1.914 64.055 62.100 0.068 0.000 1.147 181 T CB 0.172 69.066 68.868 0.044 0.000 0.865 181 T HN -0.310 7.935 8.240 0.065 0.034 0.421 182 c N 1.125 119.779 118.600 0.090 0.000 2.410 182 c HA -0.140 4.455 4.570 0.040 0.000 0.281 182 c C 1.974 176.117 174.090 0.090 0.000 1.318 182 c CA 1.484 57.860 56.329 0.078 0.000 1.776 182 c CB -1.509 41.047 42.510 0.077 0.000 1.942 182 c HN -0.143 8.138 8.230 0.085 0.000 0.508 183 W N 1.179 122.479 121.300 -0.000 0.000 2.413 183 W HA -0.285 4.375 4.660 -0.000 0.000 0.315 183 W C 1.366 177.885 176.519 -0.000 0.000 1.186 183 W CA 3.138 60.483 57.345 -0.000 0.000 1.326 183 W CB 0.078 29.538 29.460 -0.000 0.000 1.153 183 W HN -0.504 7.790 8.180 0.279 0.053 0.489 184 A N -3.659 119.301 122.820 0.232 0.000 2.258 184 A HA -0.061 4.349 4.320 0.150 0.000 0.206 184 A C -0.174 177.431 177.584 0.034 0.000 1.222 184 A CA 0.560 52.676 52.037 0.132 0.000 0.822 184 A CB -0.371 18.713 19.000 0.140 0.000 0.804 184 A HN 0.055 8.363 8.150 0.263 0.000 0.483 185 I N -1.507 119.057 120.570 -0.010 0.000 2.714 185 I HA 0.139 4.296 4.170 -0.022 0.000 0.276 185 I C -1.839 174.237 176.117 -0.069 0.000 1.196 185 I CA -0.090 61.193 61.300 -0.027 0.000 1.068 185 I CB 0.364 38.361 38.000 -0.006 0.000 1.291 185 I HN -0.555 7.536 8.210 -0.021 0.106 0.530 186 c N 8.839 127.384 118.600 -0.091 0.000 2.432 186 c HA 0.305 4.816 4.570 -0.098 0.000 0.334 186 c C -1.131 172.911 174.090 -0.079 0.000 1.155 186 c CA -0.338 55.924 56.329 -0.111 0.000 1.335 186 c CB -0.845 41.553 42.510 -0.186 0.000 1.964 186 c HN 0.344 8.529 8.230 -0.076 0.000 0.444 187 K N 0.000 120.364 120.400 -0.060 0.000 2.780 187 K HA 0.000 4.293 4.320 -0.045 0.000 0.191 187 K CA 0.000 56.261 56.287 -0.044 0.000 0.838 187 K CB 0.000 32.481 32.500 -0.031 0.000 1.064 187 K HN 0.000 8.214 8.250 -0.060 0.000 0.543