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 2voy_1_G DATA FIRST_RESID 243 DATA SEQUENCE EQDKTPLQQK LDEFGEQLSK VISLICVAVW LINIGH 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 243 E HA 0.000 nan 4.350 nan 0.000 0.291 243 E C 0.000 176.601 176.600 0.002 0.000 1.382 243 E CA 0.000 56.401 56.400 0.001 0.000 0.976 243 E CB 0.000 29.701 29.700 0.001 0.000 0.812 244 Q N 2.857 122.658 119.800 0.002 0.000 2.313 244 Q HA 0.057 4.397 4.340 0.000 0.000 0.266 244 Q C -0.443 175.558 176.000 0.002 0.000 0.989 244 Q CA -0.073 55.731 55.803 0.002 0.000 0.890 244 Q CB 0.687 29.426 28.738 0.002 0.000 1.200 244 Q HN 0.353 nan 8.270 nan 0.000 0.396 245 D N 3.281 123.683 120.400 0.003 0.000 2.357 245 D HA 0.066 4.706 4.640 0.000 0.000 0.242 245 D C -0.413 175.890 176.300 0.004 0.000 1.153 245 D CA 0.124 54.126 54.000 0.003 0.000 0.918 245 D CB 0.730 41.532 40.800 0.004 0.000 1.181 245 D HN 0.417 nan 8.370 nan 0.000 0.435 246 K N 0.389 120.792 120.400 0.005 0.000 2.401 246 K HA 0.084 4.404 4.320 0.000 0.000 0.278 246 K C 0.667 177.271 176.600 0.006 0.000 1.018 246 K CA -0.132 56.159 56.287 0.006 0.000 0.981 246 K CB 0.445 32.950 32.500 0.008 0.000 0.933 246 K HN 0.346 nan 8.250 nan 0.000 0.477 247 T N 2.110 116.666 114.554 0.005 0.000 2.903 247 T HA 0.038 4.388 4.350 0.000 0.000 0.314 247 T C -1.098 173.605 174.700 0.005 0.000 1.078 247 T CA -1.457 60.645 62.100 0.004 0.000 1.114 247 T CB 0.516 69.385 68.868 0.002 0.000 0.987 247 T HN 0.399 nan 8.240 nan 0.000 0.548 248 P HA -0.171 nan 4.420 nan 0.000 0.215 248 P C 1.765 179.066 177.300 0.003 0.000 1.163 248 P CA 1.019 64.121 63.100 0.003 0.000 0.894 248 P CB -0.064 31.637 31.700 0.001 0.000 0.791 249 L N 0.347 121.570 121.223 -0.001 0.000 1.970 249 L HA -0.174 4.166 4.340 0.000 0.000 0.212 249 L C 2.692 179.564 176.870 0.003 0.000 1.071 249 L CA 1.987 56.824 54.840 -0.004 0.000 0.751 249 L CB -1.840 40.214 42.059 -0.009 0.000 0.889 249 L HN -0.109 nan 8.230 nan 0.000 0.432 250 Q N -0.981 118.823 119.800 0.006 0.000 2.376 250 Q HA -0.286 4.054 4.340 0.000 0.000 0.211 250 Q C 2.197 178.209 176.000 0.020 0.000 0.986 250 Q CA 1.725 57.536 55.803 0.013 0.000 0.886 250 Q CB -0.150 28.595 28.738 0.011 0.000 0.927 250 Q HN 0.677 nan 8.270 nan 0.000 0.457 251 Q N -0.260 119.550 119.800 0.018 0.000 2.269 251 Q HA -0.081 4.259 4.340 0.000 0.000 0.201 251 Q C 1.495 177.515 176.000 0.033 0.000 0.946 251 Q CA 0.512 56.328 55.803 0.022 0.000 0.877 251 Q CB 0.443 29.191 28.738 0.016 0.000 0.963 251 Q HN 0.076 nan 8.270 nan 0.000 0.472 252 K N 0.484 120.902 120.400 0.030 0.000 2.021 252 K HA -0.029 4.291 4.320 0.000 0.000 0.205 252 K C 1.953 178.601 176.600 0.080 0.000 1.047 252 K CA 0.741 57.053 56.287 0.041 0.000 0.943 252 K CB -0.437 32.068 32.500 0.009 0.000 0.725 252 K HN 0.265 nan 8.250 nan 0.000 0.439 253 L N 1.579 122.838 121.223 0.061 0.000 2.450 253 L HA -0.208 4.132 4.340 0.000 0.000 0.225 253 L C 1.490 178.449 176.870 0.149 0.000 1.145 253 L CA 0.944 55.848 54.840 0.107 0.000 0.801 253 L CB -0.328 41.767 42.059 0.059 0.000 0.924 253 L HN 0.159 nan 8.230 nan 0.000 0.447 254 D N -0.800 119.661 120.400 0.101 0.000 2.338 254 D HA -0.120 4.520 4.640 0.000 0.000 0.224 254 D C 1.924 178.270 176.300 0.077 0.000 0.967 254 D CA 0.549 54.594 54.000 0.075 0.000 0.896 254 D CB 0.253 41.079 40.800 0.044 0.000 1.028 254 D HN 0.335 nan 8.370 nan 0.000 0.493 255 E N 0.225 120.477 120.200 0.088 0.000 2.085 255 E HA -0.210 4.140 4.350 0.000 0.000 0.194 255 E C 1.981 178.651 176.600 0.116 0.000 0.994 255 E CA 0.794 57.242 56.400 0.081 0.000 0.801 255 E CB -0.141 29.606 29.700 0.079 0.000 0.743 255 E HN 0.096 nan 8.360 nan 0.000 0.453 256 F N 1.054 121.004 119.950 -0.001 0.000 2.046 256 F HA -0.061 4.466 4.527 0.000 0.000 0.297 256 F C 2.160 177.959 175.800 -0.001 0.000 1.123 256 F CA 2.197 60.197 58.000 -0.001 0.000 1.199 256 F CB -1.044 37.956 39.000 -0.000 0.000 0.972 256 F HN 0.090 nan 8.300 nan 0.000 0.474 257 G N -0.339 108.454 108.800 -0.012 0.000 2.545 257 G HA2 -0.314 3.646 3.960 0.000 0.000 0.222 257 G HA3 -0.314 3.646 3.960 0.000 0.000 0.222 257 G C 1.577 176.383 174.900 -0.156 0.000 1.126 257 G CA 1.264 46.284 45.100 -0.132 0.000 0.754 257 G HN 0.508 nan 8.290 nan 0.000 0.583 258 E N -0.364 119.783 120.200 -0.088 0.000 2.021 258 E HA -0.074 4.276 4.350 0.000 0.000 0.189 258 E C 2.750 179.291 176.600 -0.098 0.000 0.980 258 E CA 0.658 57.015 56.400 -0.073 0.000 0.803 258 E CB -0.150 29.532 29.700 -0.030 0.000 0.766 258 E HN 0.277 nan 8.360 nan 0.000 0.449 259 Q N 0.550 120.296 119.800 -0.090 0.000 2.234 259 Q HA -0.175 4.165 4.340 0.000 0.000 0.206 259 Q C 2.248 178.157 176.000 -0.152 0.000 0.980 259 Q CA 0.809 56.561 55.803 -0.085 0.000 0.869 259 Q CB -0.230 28.487 28.738 -0.034 0.000 0.912 259 Q HN 0.212 nan 8.270 nan 0.000 0.436 260 L N 0.171 121.221 121.223 -0.288 0.000 1.993 260 L HA -0.062 4.278 4.340 0.000 0.000 0.206 260 L C 2.336 179.081 176.870 -0.208 0.000 1.074 260 L CA 2.124 56.750 54.840 -0.356 0.000 0.746 260 L CB -1.196 40.450 42.059 -0.688 0.000 0.896 260 L HN 0.071 nan 8.230 nan 0.000 0.435 261 S N -1.023 114.567 115.700 -0.183 0.000 2.428 261 S HA -0.305 4.165 4.470 0.000 0.000 0.240 261 S C 2.110 176.658 174.600 -0.086 0.000 1.036 261 S CA 1.917 60.048 58.200 -0.115 0.000 1.009 261 S CB -0.356 62.790 63.200 -0.091 0.000 0.803 261 S HN 0.469 nan 8.310 nan 0.000 0.486 262 K N 0.643 120.992 120.400 -0.084 0.000 2.044 262 K HA 0.189 4.509 4.320 0.000 0.000 0.204 262 K C 1.874 178.442 176.600 -0.053 0.000 1.045 262 K CA 1.410 57.662 56.287 -0.058 0.000 0.951 262 K CB -0.810 31.661 32.500 -0.048 0.000 0.738 262 K HN 0.224 nan 8.250 nan 0.000 0.443 263 V N 1.553 121.429 119.914 -0.062 0.000 2.469 263 V HA -0.236 3.884 4.120 0.000 0.000 0.251 263 V C 2.209 178.277 176.094 -0.042 0.000 1.064 263 V CA 1.679 63.952 62.300 -0.046 0.000 1.066 263 V CB -0.458 31.336 31.823 -0.050 0.000 0.667 263 V HN 0.279 nan 8.190 nan 0.000 0.461 264 I N 1.067 121.602 120.570 -0.058 0.000 2.127 264 I HA -0.250 3.920 4.170 0.000 0.000 0.241 264 I C 2.644 178.740 176.117 -0.034 0.000 1.075 264 I CA 2.099 63.370 61.300 -0.047 0.000 1.334 264 I CB -0.513 37.452 38.000 -0.059 0.000 1.040 264 I HN 0.512 nan 8.210 nan 0.000 0.405 265 S N 0.787 116.463 115.700 -0.039 0.000 2.453 265 S HA -0.077 4.393 4.470 0.000 0.000 0.231 265 S C 2.039 176.626 174.600 -0.022 0.000 1.005 265 S CA 0.289 58.469 58.200 -0.035 0.000 0.949 265 S CB -0.464 62.710 63.200 -0.043 0.000 0.774 265 S HN 0.365 nan 8.310 nan 0.000 0.510 266 L N 1.396 122.608 121.223 -0.019 0.000 2.191 266 L HA 0.140 4.480 4.340 0.000 0.000 0.212 266 L C 1.914 178.787 176.870 0.006 0.000 1.103 266 L CA 1.620 56.456 54.840 -0.006 0.000 0.769 266 L CB -0.840 41.213 42.059 -0.009 0.000 0.908 266 L HN 0.416 nan 8.230 nan 0.000 0.438 267 I N -1.585 118.986 120.570 0.003 0.000 3.030 267 I HA -0.204 3.966 4.170 0.000 0.000 0.270 267 I C 2.349 178.479 176.117 0.022 0.000 1.211 267 I CA 0.188 61.496 61.300 0.013 0.000 1.479 267 I CB -0.153 37.852 38.000 0.008 0.000 1.105 267 I HN 0.232 nan 8.210 nan 0.000 0.447 268 C N 0.263 119.569 119.300 0.010 0.000 2.472 268 C HA -0.032 4.428 4.460 0.000 0.000 0.278 268 C C 2.674 177.688 174.990 0.039 0.000 1.447 268 C CA 0.371 59.395 59.018 0.011 0.000 1.773 268 C CB -0.713 27.013 27.740 -0.023 0.000 1.793 268 C HN 0.330 nan 8.230 nan 0.000 0.544 269 V N 0.774 120.718 119.914 0.049 0.000 2.599 269 V HA -0.025 4.095 4.120 0.000 0.000 0.245 269 V C 2.654 178.825 176.094 0.129 0.000 1.046 269 V CA 1.768 64.127 62.300 0.097 0.000 1.065 269 V CB -1.044 30.820 31.823 0.068 0.000 0.703 269 V HN 0.502 nan 8.190 nan 0.000 0.464 270 A N 0.139 123.008 122.820 0.082 0.000 1.940 270 A HA -0.149 4.171 4.320 0.000 0.000 0.219 270 A C 2.378 180.013 177.584 0.085 0.000 1.176 270 A CA 2.054 54.133 52.037 0.070 0.000 0.631 270 A CB -0.605 18.423 19.000 0.046 0.000 0.814 270 A HN 0.312 nan 8.150 nan 0.000 0.446 271 V N -2.275 117.699 119.914 0.100 0.000 2.216 271 V HA -0.260 3.860 4.120 0.000 0.000 0.243 271 V C 2.129 178.321 176.094 0.163 0.000 1.044 271 V CA 1.935 64.302 62.300 0.111 0.000 0.995 271 V CB -0.967 30.918 31.823 0.103 0.000 0.633 271 V HN 0.868 nan 8.190 nan 0.000 0.446 272 W N -0.077 121.216 121.300 -0.011 0.000 2.632 272 W HA -0.077 4.583 4.660 -0.000 0.000 0.248 272 W C 1.963 178.478 176.519 -0.007 0.000 1.259 272 W CA 1.468 58.804 57.345 -0.016 0.000 1.288 272 W CB 0.008 29.456 29.460 -0.020 0.000 1.136 272 W HN 0.244 nan 8.180 nan 0.000 0.640 273 L N -0.825 120.465 121.223 0.112 0.000 2.388 273 L HA 0.013 4.353 4.340 0.000 0.000 0.209 273 L C 1.916 178.771 176.870 -0.025 0.000 1.061 273 L CA 0.398 55.244 54.840 0.010 0.000 0.834 273 L CB -0.360 41.737 42.059 0.064 0.000 1.029 273 L HN -0.238 nan 8.230 nan 0.000 0.473 274 I N 0.585 121.161 120.570 0.009 0.000 2.676 274 I HA -0.128 4.042 4.170 0.000 0.000 0.259 274 I C 0.531 176.642 176.117 -0.010 0.000 1.194 274 I CA 0.746 62.047 61.300 0.003 0.000 1.473 274 I CB -1.176 36.837 38.000 0.023 0.000 1.096 274 I HN 0.341 nan 8.210 nan 0.000 0.443 275 N N 1.907 120.592 118.700 -0.025 0.000 2.605 275 N HA 0.096 4.836 4.740 0.000 0.000 0.282 275 N C 0.954 176.418 175.510 -0.075 0.000 1.206 275 N CA -0.069 52.966 53.050 -0.026 0.000 1.074 275 N CB 0.581 39.042 38.487 -0.043 0.000 1.434 275 N HN 0.301 nan 8.380 nan 0.000 0.506 276 I N -0.303 120.241 120.570 -0.044 0.000 4.070 276 I HA 0.101 4.271 4.170 0.000 0.000 0.328 276 I C 2.043 178.142 176.117 -0.032 0.000 1.298 276 I CA 0.122 61.388 61.300 -0.056 0.000 1.173 276 I CB 0.519 38.491 38.000 -0.047 0.000 1.051 276 I HN 0.427 nan 8.210 nan 0.000 0.409 277 G N -0.450 108.345 108.800 -0.007 0.000 2.576 277 G HA2 -0.022 3.938 3.960 0.000 0.000 0.210 277 G HA3 -0.022 3.938 3.960 0.000 0.000 0.210 277 G C 0.855 175.760 174.900 0.009 0.000 1.143 277 G CA 0.004 45.098 45.100 -0.011 0.000 0.819 277 G HN 0.176 nan 8.290 nan 0.000 0.534 278 H N 0.000 119.044 119.070 -0.043 0.000 2.539 278 H HA 0.000 4.556 4.556 0.000 0.000 0.296 278 H CA 0.000 56.027 56.048 -0.034 0.000 1.023 278 H CB 0.000 29.746 29.762 -0.026 0.000 1.292 278 H HN 0.000 nan 8.280 nan 0.000 0.496