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 3ixt_1_P DATA FIRST_RESID 254 DATA SEQUENCE NSELLSLIND MPITNDQKKL MSNN 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 254 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 254 N C 0.000 175.510 175.510 -0.000 0.000 1.280 254 N CA 0.000 53.050 53.050 -0.000 0.000 0.885 254 N CB 0.000 38.487 38.487 -0.000 0.000 1.341 255 S N 0.991 116.691 115.700 -0.000 0.000 2.383 255 S HA -0.236 4.234 4.470 -0.000 0.000 0.229 255 S C 1.409 176.009 174.600 -0.000 0.000 1.030 255 S CA 1.535 59.735 58.200 -0.000 0.000 1.002 255 S CB -0.100 63.100 63.200 -0.000 0.000 0.829 255 S HN 0.745 9.055 8.310 -0.000 0.000 0.467 256 E N 1.743 121.943 120.200 -0.000 0.000 2.122 256 E HA 0.056 4.406 4.350 -0.000 0.000 0.190 256 E C 2.102 178.702 176.600 -0.000 0.000 0.977 256 E CA 0.577 56.977 56.400 -0.000 0.000 0.820 256 E CB -0.651 29.049 29.700 -0.000 0.000 0.770 256 E HN 0.446 8.806 8.360 -0.000 0.000 0.462 257 L N 0.753 121.976 121.223 -0.000 0.000 2.083 257 L HA -0.147 4.193 4.340 -0.000 0.000 0.209 257 L C 2.588 179.458 176.870 -0.000 0.000 1.083 257 L CA 0.969 55.809 54.840 -0.000 0.000 0.752 257 L CB -0.440 41.618 42.059 -0.000 0.000 0.899 257 L HN 0.211 8.441 8.230 -0.000 0.000 0.433 258 L N -0.472 120.751 121.223 -0.000 0.000 2.044 258 L HA -0.154 4.186 4.340 -0.000 0.000 0.205 258 L C 2.847 179.717 176.870 -0.000 0.000 1.075 258 L CA 1.465 56.304 54.840 -0.000 0.000 0.747 258 L CB -0.526 41.533 42.059 -0.000 0.000 0.903 258 L HN 0.339 8.569 8.230 -0.000 0.000 0.435 259 S N -0.233 115.467 115.700 -0.000 0.000 2.442 259 S HA -0.136 4.334 4.470 -0.000 0.000 0.236 259 S C 1.883 176.483 174.600 -0.000 0.000 1.007 259 S CA 0.882 59.082 58.200 -0.000 0.000 0.965 259 S CB -0.545 62.655 63.200 -0.000 0.000 0.773 259 S HN 0.333 8.643 8.310 -0.000 0.000 0.504 260 L N 0.577 121.800 121.223 -0.000 0.000 2.068 260 L HA 0.106 4.446 4.340 -0.000 0.000 0.204 260 L C 2.562 179.432 176.870 -0.000 0.000 1.076 260 L CA 1.092 55.932 54.840 -0.000 0.000 0.753 260 L CB -0.475 41.584 42.059 -0.000 0.000 0.910 260 L HN 0.290 8.520 8.230 -0.000 0.000 0.439 261 I N 0.151 120.721 120.570 -0.000 0.000 2.264 261 I HA -0.316 3.854 4.170 -0.000 0.000 0.248 261 I C 2.283 178.400 176.117 -0.000 0.000 1.111 261 I CA 1.189 62.489 61.300 -0.000 0.000 1.382 261 I CB -0.422 37.578 38.000 -0.000 0.000 1.060 261 I HN 0.365 8.575 8.210 -0.000 0.000 0.418 262 N N 1.123 119.823 118.700 -0.000 0.000 2.188 262 N HA -0.181 4.559 4.740 -0.000 0.000 0.184 262 N C 1.389 176.899 175.510 -0.000 0.000 1.018 262 N CA 1.464 54.514 53.050 -0.000 0.000 0.858 262 N CB -0.171 38.316 38.487 -0.000 0.000 0.989 262 N HN 0.206 8.586 8.380 -0.000 0.000 0.426 263 D N -0.039 120.361 120.400 -0.000 0.000 2.219 263 D HA -0.065 4.575 4.640 -0.000 0.000 0.205 263 D C 0.605 176.905 176.300 -0.000 0.000 0.970 263 D CA 0.444 54.444 54.000 -0.000 0.000 0.851 263 D CB -0.102 40.698 40.800 -0.000 0.000 0.943 263 D HN 0.384 8.754 8.370 -0.000 0.000 0.488 264 M N 0.794 120.394 119.600 -0.000 0.000 2.240 264 M HA 0.102 4.582 4.480 -0.000 0.000 0.317 264 M C -2.056 174.244 176.300 -0.000 0.000 1.087 264 M CA -0.900 54.400 55.300 -0.000 0.000 1.176 264 M CB 0.259 32.859 32.600 -0.000 0.000 1.439 264 M HN -0.261 8.029 8.290 -0.000 0.000 0.452 265 P HA 0.360 4.780 4.420 -0.000 0.000 0.226 265 P C -1.276 176.024 177.300 -0.000 0.000 1.832 265 P CA -0.066 63.034 63.100 -0.000 0.000 1.092 265 P CB -0.583 31.117 31.700 -0.000 0.000 1.873 266 I N -1.968 118.602 120.570 -0.000 0.000 3.074 266 I HA 0.620 4.790 4.170 -0.000 0.000 0.310 266 I C 0.062 176.179 176.117 -0.000 0.000 1.153 266 I CA -1.357 59.943 61.300 -0.000 0.000 0.993 266 I CB 2.082 40.082 38.000 -0.000 0.000 1.237 266 I HN -0.047 8.163 8.210 -0.000 0.000 0.443 267 T N -0.605 113.949 114.554 -0.000 0.000 2.903 267 T HA 0.095 4.445 4.350 -0.000 0.000 0.314 267 T C 0.778 175.478 174.700 -0.000 0.000 1.078 267 T CA -0.134 61.966 62.100 -0.000 0.000 1.114 267 T CB 0.327 69.195 68.868 -0.000 0.000 0.987 267 T HN 0.681 8.921 8.240 -0.000 0.000 0.548 268 N N 1.616 120.316 118.700 -0.000 0.000 2.137 268 N HA -0.121 4.619 4.740 -0.000 0.000 0.190 268 N C 1.343 176.853 175.510 -0.000 0.000 1.017 268 N CA 1.343 54.393 53.050 -0.000 0.000 0.859 268 N CB -0.515 37.972 38.487 -0.000 0.000 1.002 268 N HN 0.663 9.043 8.380 -0.000 0.000 0.428 269 D N 0.747 121.147 120.400 -0.000 0.000 2.144 269 D HA -0.117 4.523 4.640 -0.000 0.000 0.199 269 D C 1.916 178.216 176.300 -0.000 0.000 0.984 269 D CA 0.886 54.886 54.000 -0.000 0.000 0.834 269 D CB -0.205 40.595 40.800 -0.000 0.000 0.955 269 D HN 0.406 8.776 8.370 -0.000 0.000 0.465 270 Q N 0.225 120.025 119.800 -0.000 0.000 2.079 270 Q HA -0.074 4.266 4.340 -0.000 0.000 0.200 270 Q C 2.094 178.094 176.000 -0.000 0.000 0.974 270 Q CA 0.981 56.784 55.803 -0.000 0.000 0.840 270 Q CB 0.129 28.867 28.738 -0.000 0.000 0.898 270 Q HN 0.261 8.531 8.270 -0.000 0.000 0.430 271 K N 0.796 121.196 120.400 -0.000 0.000 2.026 271 K HA -0.177 4.143 4.320 -0.000 0.000 0.208 271 K C 2.076 178.676 176.600 -0.000 0.000 1.048 271 K CA 1.217 57.504 56.287 -0.000 0.000 0.929 271 K CB -0.165 32.335 32.500 -0.000 0.000 0.713 271 K HN 0.031 8.281 8.250 -0.000 0.000 0.439 272 K N 1.283 121.683 120.400 -0.000 0.000 2.063 272 K HA -0.181 4.139 4.320 -0.000 0.000 0.208 272 K C 2.231 178.831 176.600 -0.000 0.000 1.048 272 K CA 1.061 57.348 56.287 -0.000 0.000 0.928 272 K CB -0.143 32.357 32.500 -0.000 0.000 0.713 272 K HN 0.012 8.262 8.250 -0.000 0.000 0.442 273 L N 1.170 122.393 121.223 -0.000 0.000 2.012 273 L HA -0.158 4.182 4.340 -0.000 0.000 0.210 273 L C 2.145 179.015 176.870 -0.000 0.000 1.073 273 L CA 1.825 56.665 54.840 -0.000 0.000 0.748 273 L CB -0.260 41.799 42.059 -0.000 0.000 0.891 273 L HN 0.282 8.512 8.230 -0.000 0.000 0.431 274 M N -1.258 118.342 119.600 -0.000 0.000 2.349 274 M HA -0.082 4.398 4.480 -0.000 0.000 0.266 274 M C 2.167 178.467 176.300 -0.000 0.000 1.076 274 M CA 1.384 56.684 55.300 -0.000 0.000 1.126 274 M CB -0.305 32.295 32.600 -0.000 0.000 1.392 274 M HN 0.544 8.834 8.290 -0.000 0.000 0.440 275 S N -0.091 115.609 115.700 -0.000 0.000 2.425 275 S HA 0.029 4.499 4.470 -0.000 0.000 0.225 275 S C 1.599 176.199 174.600 -0.000 0.000 1.024 275 S CA 0.461 58.661 58.200 -0.000 0.000 0.951 275 S CB -0.314 62.886 63.200 -0.000 0.000 0.796 275 S HN 0.389 8.699 8.310 -0.000 0.000 0.498 276 N N 3.578 122.278 118.700 -0.000 0.000 2.092 276 N HA -0.035 4.705 4.740 -0.000 0.000 0.189 276 N C 0.792 176.302 175.510 -0.000 0.000 1.040 276 N CA 1.018 54.068 53.050 -0.000 0.000 0.845 276 N CB -1.210 37.277 38.487 -0.000 0.000 1.017 276 N HN 0.762 9.142 8.380 -0.000 0.000 0.426 277 N N 0.000 118.700 118.700 -0.000 0.000 1.763 277 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 277 N CA 0.000 53.050 53.050 -0.000 0.000 0.885 277 N CB 0.000 38.487 38.487 -0.000 0.000 1.341 277 N HN 0.000 8.380 8.380 -0.000 0.000 0.667