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 3oak_1_C DATA FIRST_RESID 233 DATA SEQUENCE DPFTHMSDKI DEMYDIFGDG HDYDWALEIE N 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 233 D HA 0.000 4.714 4.640 0.124 0.000 0.175 233 D C 0.000 176.387 176.300 0.145 0.000 2.045 233 D CA 0.000 54.074 54.000 0.124 0.000 0.868 233 D CB 0.000 40.844 40.800 0.073 0.000 0.688 234 P HA -0.084 4.395 4.420 0.099 0.000 0.216 234 P C 1.538 178.935 177.300 0.161 0.000 1.150 234 P CA 2.256 65.428 63.100 0.119 0.000 0.837 234 P CB -0.063 31.687 31.700 0.084 0.000 0.786 235 F N -1.390 118.593 119.950 0.054 0.000 2.102 235 F HA -0.340 4.214 4.527 0.046 0.000 0.298 235 F C 1.365 177.198 175.800 0.055 0.000 1.105 235 F CA 4.220 62.248 58.000 0.047 0.000 1.239 235 F CB -0.342 38.676 39.000 0.030 0.000 0.991 235 F HN -0.145 8.349 8.300 0.324 0.000 0.474 236 T N 0.439 115.117 114.554 0.207 0.000 2.720 236 T HA -0.501 3.872 4.350 0.039 0.000 0.268 236 T C 1.334 176.033 174.700 -0.000 0.000 1.037 236 T CA 4.997 67.149 62.100 0.088 0.000 1.144 236 T CB -0.466 68.494 68.868 0.154 0.000 0.864 236 T HN -0.095 8.345 8.240 0.333 0.000 0.444 237 H N 2.665 121.720 119.070 -0.025 0.000 2.357 237 H HA -0.175 4.371 4.556 -0.018 0.000 0.301 237 H C 1.701 176.991 175.328 -0.064 0.000 1.082 237 H CA 3.872 59.904 56.048 -0.027 0.000 1.342 237 H CB 0.532 30.292 29.762 -0.002 0.000 1.389 237 H HN 0.137 8.534 8.280 0.194 0.000 0.511 238 M N -0.377 119.212 119.600 -0.017 0.000 2.175 238 M HA -0.291 4.162 4.480 -0.046 0.000 0.264 238 M C 1.927 178.108 176.300 -0.198 0.000 1.063 238 M CA 2.202 57.446 55.300 -0.093 0.000 1.119 238 M CB -0.416 32.136 32.600 -0.080 0.000 1.377 238 M HN 0.014 8.319 8.290 0.026 0.000 0.415 239 S N 0.491 116.006 115.700 -0.308 0.000 2.383 239 S HA -0.307 4.008 4.470 -0.259 0.000 0.227 239 S C 2.326 176.829 174.600 -0.162 0.000 1.026 239 S CA 3.506 61.537 58.200 -0.282 0.000 0.981 239 S CB -1.121 61.851 63.200 -0.381 0.000 0.818 239 S HN -0.074 8.008 8.310 -0.379 0.000 0.472 240 D N 1.713 122.018 120.400 -0.159 0.000 2.144 240 D HA -0.216 4.373 4.640 -0.085 0.000 0.199 240 D C 2.321 178.540 176.300 -0.134 0.000 0.984 240 D CA 3.105 57.027 54.000 -0.131 0.000 0.834 240 D CB -0.565 40.143 40.800 -0.152 0.000 0.955 240 D HN -0.026 8.241 8.370 -0.171 0.000 0.465 241 K N -0.886 119.400 120.400 -0.189 0.000 2.057 241 K HA -0.131 4.116 4.320 -0.122 0.000 0.206 241 K C 2.371 178.943 176.600 -0.046 0.000 1.050 241 K CA 2.021 58.229 56.287 -0.132 0.000 0.935 241 K CB -0.204 32.207 32.500 -0.147 0.000 0.715 241 K HN -0.597 7.510 8.250 -0.238 0.000 0.439 242 I N 0.300 120.840 120.570 -0.050 0.000 2.179 242 I HA -0.508 3.674 4.170 0.020 0.000 0.242 242 I C 1.541 177.689 176.117 0.052 0.000 1.088 242 I CA 4.348 65.646 61.300 -0.003 0.000 1.357 242 I CB -0.410 37.567 38.000 -0.037 0.000 1.051 242 I HN -0.216 7.943 8.210 -0.084 0.000 0.409 243 D N -0.490 119.928 120.400 0.030 0.000 2.116 243 D HA -0.380 4.353 4.640 0.155 0.000 0.193 243 D C 2.421 178.789 176.300 0.113 0.000 0.998 243 D CA 3.548 57.606 54.000 0.096 0.000 0.836 243 D CB -0.813 40.017 40.800 0.049 0.000 0.951 243 D HN -0.105 8.256 8.370 -0.015 0.000 0.449 244 E N 0.379 120.607 120.200 0.047 0.000 2.058 244 E HA -0.385 3.974 4.350 0.014 0.000 0.194 244 E C 2.301 178.946 176.600 0.076 0.000 0.997 244 E CA 2.885 59.304 56.400 0.032 0.000 0.801 244 E CB -0.098 29.602 29.700 -0.001 0.000 0.746 244 E HN -0.531 7.838 8.360 0.015 0.000 0.450 245 M N -1.898 117.784 119.600 0.136 0.000 2.108 245 M HA -0.359 4.326 4.480 0.342 0.000 0.261 245 M C 2.256 178.732 176.300 0.294 0.000 1.066 245 M CA 2.597 58.053 55.300 0.261 0.000 1.107 245 M CB -1.036 31.691 32.600 0.212 0.000 1.356 245 M HN -0.476 7.879 8.290 0.109 0.000 0.406 246 Y N 1.151 121.514 120.300 0.105 0.000 2.200 246 Y HA -0.274 4.348 4.550 0.121 0.000 0.290 246 Y C 2.268 178.204 175.900 0.060 0.000 1.137 246 Y CA 2.532 60.685 58.100 0.089 0.000 1.163 246 Y CB -0.427 38.063 38.460 0.050 0.000 0.988 246 Y HN -0.119 8.345 8.280 0.307 0.000 0.518 247 D N -0.291 120.009 120.400 -0.166 0.000 2.144 247 D HA -0.277 4.106 4.640 -0.429 0.000 0.199 247 D C 1.801 177.953 176.300 -0.247 0.000 0.984 247 D CA 3.188 57.027 54.000 -0.268 0.000 0.834 247 D CB -0.276 40.453 40.800 -0.119 0.000 0.955 247 D HN -0.188 8.103 8.370 0.001 0.080 0.465 248 I N -2.534 117.917 120.570 -0.198 0.000 2.235 248 I HA -0.282 3.696 4.170 -0.321 0.000 0.241 248 I C 1.641 177.511 176.117 -0.411 0.000 1.085 248 I CA 3.005 64.091 61.300 -0.357 0.000 1.378 248 I CB 0.663 38.350 38.000 -0.521 0.000 1.076 248 I HN -0.586 7.553 8.210 -0.118 0.000 0.415 249 F N -3.305 116.618 119.950 -0.044 0.000 2.731 249 F HA 0.117 4.645 4.527 0.001 0.000 0.298 249 F C 0.377 176.184 175.800 0.013 0.000 1.106 249 F CA 0.485 58.484 58.000 -0.001 0.000 1.329 249 F CB 0.930 39.947 39.000 0.028 0.000 1.100 249 F HN -0.146 8.204 8.300 0.083 0.000 0.592 250 G N -1.030 107.820 108.800 0.083 0.000 2.796 250 G HA2 -0.377 3.559 3.960 -0.128 0.000 0.226 250 G HA3 -0.377 3.653 3.960 0.117 0.000 0.226 250 G C -0.332 174.810 174.900 0.404 0.000 1.381 250 G CA -0.237 44.925 45.100 0.105 0.000 0.867 250 G HN -0.601 7.654 8.290 -0.057 0.000 0.552 251 D N -0.309 120.375 120.400 0.474 0.000 2.339 251 D HA -0.092 4.778 4.640 0.384 0.000 0.217 251 D C 0.547 177.013 176.300 0.277 0.000 1.050 251 D CA -0.819 53.413 54.000 0.386 0.000 0.856 251 D CB -0.449 40.520 40.800 0.282 0.000 0.922 251 D HN 0.383 9.016 8.370 0.438 0.000 0.518 252 G N -1.059 107.859 108.800 0.196 0.000 2.157 252 G HA2 -0.357 3.638 3.960 0.058 0.000 0.248 252 G HA3 -0.357 3.583 3.960 -0.034 0.000 0.248 252 G C 0.017 174.839 174.900 -0.130 0.000 0.979 252 G CA 0.499 45.618 45.100 0.031 0.000 0.650 252 G HN 0.004 8.368 8.290 0.216 0.056 0.529 253 H N -2.872 116.250 119.070 0.086 0.000 2.923 253 H HA 0.308 5.043 4.556 0.054 -0.146 0.268 253 H C 0.567 175.915 175.328 0.034 0.000 1.148 253 H CA -0.401 55.682 56.048 0.059 0.000 1.146 253 H CB 0.900 30.692 29.762 0.050 0.000 1.607 253 H HN -0.116 8.587 8.280 0.246 -0.275 0.566 254 D N 2.376 122.823 120.400 0.077 0.000 2.221 254 D HA -0.284 4.321 4.640 -0.057 0.000 0.204 254 D C 0.830 176.924 176.300 -0.344 0.000 0.982 254 D CA 3.321 57.237 54.000 -0.140 0.000 0.857 254 D CB -0.067 40.565 40.800 -0.279 0.000 0.934 254 D HN 0.570 9.000 8.370 0.100 0.000 0.475 255 Y N -3.767 116.522 120.300 -0.019 0.000 2.720 255 Y HA 0.113 4.436 4.550 -0.378 0.000 0.277 255 Y C 0.118 175.759 175.900 -0.431 0.000 1.144 255 Y CA -1.022 56.886 58.100 -0.320 0.000 1.221 255 Y CB -0.869 37.386 38.460 -0.342 0.000 1.163 255 Y HN -0.533 7.782 8.280 0.092 0.021 0.537 256 D N 1.381 121.757 120.400 -0.039 0.000 2.182 256 D HA -0.364 4.270 4.640 -0.010 0.000 0.201 256 D C 1.301 177.609 176.300 0.013 0.000 0.986 256 D CA 3.867 57.880 54.000 0.022 0.000 0.847 256 D CB -0.032 40.863 40.800 0.159 0.000 0.942 256 D HN -0.238 8.105 8.370 0.049 0.057 0.467 257 W N -3.737 117.608 121.300 0.076 0.000 2.342 257 W HA -0.115 4.756 4.660 0.051 -0.180 0.297 257 W C 1.083 177.644 176.519 0.069 0.000 1.213 257 W CA 1.644 59.025 57.345 0.061 0.000 1.251 257 W CB -1.923 27.564 29.460 0.045 0.000 1.136 257 W HN -0.315 7.993 8.180 0.235 0.013 0.526 258 A N 0.939 123.328 122.820 -0.717 0.000 1.930 258 A HA -0.202 3.921 4.320 -0.329 0.000 0.215 258 A C 1.988 179.420 177.584 -0.253 0.000 1.176 258 A CA 2.449 54.105 52.037 -0.635 0.000 0.632 258 A CB -0.630 17.695 19.000 -1.124 0.000 0.819 258 A HN -0.479 6.788 8.150 -1.291 0.108 0.445 259 L N -2.094 119.000 121.223 -0.215 0.000 2.083 259 L HA -0.453 3.822 4.340 -0.107 0.000 0.209 259 L C 2.467 179.316 176.870 -0.034 0.000 1.083 259 L CA 3.042 57.820 54.840 -0.102 0.000 0.752 259 L CB -0.351 41.663 42.059 -0.076 0.000 0.899 259 L HN -0.546 7.452 8.230 -0.264 0.074 0.433 260 E N -0.985 119.219 120.200 0.006 0.000 2.047 260 E HA -0.305 4.066 4.350 0.035 0.000 0.191 260 E C 3.084 179.712 176.600 0.047 0.000 0.987 260 E CA 2.899 59.326 56.400 0.045 0.000 0.799 260 E CB -0.194 29.557 29.700 0.085 0.000 0.752 260 E HN -0.414 7.939 8.360 0.009 0.013 0.449 261 I N -0.014 120.595 120.570 0.065 0.000 2.208 261 I HA -0.410 3.806 4.170 0.076 0.000 0.245 261 I C 1.723 177.860 176.117 0.034 0.000 1.097 261 I CA 3.034 64.376 61.300 0.070 0.000 1.363 261 I CB 0.003 38.074 38.000 0.118 0.000 1.051 261 I HN -0.672 7.585 8.210 0.078 0.000 0.413 262 E N -2.953 117.249 120.200 0.004 0.000 2.418 262 E HA -0.162 4.190 4.350 0.003 0.000 0.197 262 E C 0.249 176.848 176.600 -0.001 0.000 1.026 262 E CA 0.526 56.922 56.400 -0.006 0.000 0.862 262 E CB 0.024 29.706 29.700 -0.031 0.000 0.799 262 E HN -0.333 8.019 8.360 -0.013 0.000 0.518 263 N N 0.000 118.703 118.700 0.005 0.000 1.763 263 N HA 0.000 4.743 4.740 0.004 0.000 0.220 263 N CA 0.000 53.055 53.050 0.009 0.000 0.885 263 N CB 0.000 38.493 38.487 0.010 0.000 1.341 263 N HN 0.000 8.232 8.380 0.008 0.152 0.667