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 1rin_1_B DATA FIRST_RESID 188 DATA SEQUENCE VTSYTLSDVV SLKDVVPEWV RIGFSATTGA EYAAHEVLSW SFHSELS 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 188 V HA 0.000 nan 4.120 nan 0.000 0.244 188 V C 0.000 176.063 176.094 -0.052 0.000 1.182 188 V CA 0.000 62.285 62.300 -0.025 0.000 1.235 188 V CB 0.000 31.809 31.823 -0.023 0.000 1.184 189 T N 3.224 117.739 114.554 -0.065 0.000 2.812 189 T HA 0.746 5.097 4.350 0.001 0.000 0.282 189 T C -0.236 174.310 174.700 -0.257 0.000 0.990 189 T CA -0.440 61.570 62.100 -0.151 0.000 0.960 189 T CB 1.723 70.538 68.868 -0.088 0.000 0.948 189 T HN 0.942 nan 8.240 nan 0.000 0.438 190 S N 2.540 117.994 115.700 -0.409 0.000 2.599 190 S HA 0.841 5.311 4.470 0.001 0.000 0.287 190 S C -1.664 172.520 174.600 -0.693 0.000 1.105 190 S CA -0.813 57.136 58.200 -0.418 0.000 0.899 190 S CB 1.266 64.375 63.200 -0.152 0.000 1.100 190 S HN 0.576 nan 8.310 nan 0.000 0.482 191 Y N -0.089 120.216 120.300 0.009 0.000 2.512 191 Y HA 0.700 5.250 4.550 0.001 0.000 0.348 191 Y C 0.259 176.167 175.900 0.012 0.000 0.990 191 Y CA -0.756 57.349 58.100 0.009 0.000 1.033 191 Y CB 2.677 41.142 38.460 0.008 0.000 1.259 191 Y HN 0.768 nan 8.280 nan 0.000 0.461 192 T N 3.462 118.106 114.554 0.150 0.000 2.909 192 T HA 0.677 5.028 4.350 0.001 0.000 0.299 192 T C -1.833 172.915 174.700 0.080 0.000 1.073 192 T CA -0.603 61.552 62.100 0.092 0.000 0.999 192 T CB 1.945 70.844 68.868 0.051 0.000 1.098 192 T HN 0.441 nan 8.240 nan 0.000 0.477 193 L N 1.624 122.885 121.223 0.063 0.000 2.466 193 L HA 0.840 5.181 4.340 0.001 0.000 0.258 193 L C -1.388 175.506 176.870 0.039 0.000 0.973 193 L CA -0.132 54.737 54.840 0.048 0.000 0.826 193 L CB 2.362 44.448 42.059 0.046 0.000 1.372 193 L HN 0.761 nan 8.230 nan 0.000 0.409 194 S N 2.452 118.171 115.700 0.032 0.000 2.541 194 S HA 0.832 5.303 4.470 0.001 0.000 0.271 194 S C -1.890 172.724 174.600 0.022 0.000 1.133 194 S CA -0.750 57.466 58.200 0.027 0.000 0.876 194 S CB 2.177 65.391 63.200 0.023 0.000 1.105 194 S HN 0.695 nan 8.310 nan 0.000 0.470 195 D N 0.651 121.063 120.400 0.020 0.000 2.685 195 D HA 0.244 4.884 4.640 0.001 0.000 0.236 195 D C -1.305 175.003 176.300 0.015 0.000 1.233 195 D CA -0.333 53.677 54.000 0.016 0.000 0.760 195 D CB 2.214 43.024 40.800 0.016 0.000 1.410 195 D HN 0.321 nan 8.370 nan 0.000 0.439 196 V N 1.836 121.757 119.914 0.012 0.000 2.508 196 V HA 0.317 4.438 4.120 0.001 0.000 0.281 196 V C 0.171 176.271 176.094 0.010 0.000 1.041 196 V CA -0.150 62.156 62.300 0.010 0.000 1.016 196 V CB 1.189 33.016 31.823 0.007 0.000 0.984 196 V HN 0.311 nan 8.190 nan 0.000 0.478 197 V N 4.236 124.156 119.914 0.010 0.000 2.531 197 V HA 0.300 4.421 4.120 0.001 0.000 0.301 197 V C 0.308 176.405 176.094 0.006 0.000 1.034 197 V CA -0.389 61.917 62.300 0.009 0.000 0.865 197 V CB 2.064 33.895 31.823 0.014 0.000 0.995 197 V HN 0.826 nan 8.190 nan 0.000 0.424 198 S N 5.084 120.787 115.700 0.004 0.000 3.869 198 S HA 0.284 4.755 4.470 0.001 0.000 0.241 198 S C 1.323 175.923 174.600 -0.000 0.000 1.363 198 S CA -0.435 57.765 58.200 0.001 0.000 0.894 198 S CB -0.487 62.713 63.200 0.001 0.000 1.519 198 S HN 0.655 nan 8.310 nan 0.000 0.470 199 L N 2.879 124.102 121.223 -0.001 0.000 2.081 199 L HA -0.157 4.184 4.340 0.001 0.000 0.212 199 L C 2.648 179.513 176.870 -0.008 0.000 1.080 199 L CA 1.470 56.308 54.840 -0.003 0.000 0.754 199 L CB -0.352 41.705 42.059 -0.004 0.000 0.893 199 L HN 0.579 nan 8.230 nan 0.000 0.433 200 K N -0.217 120.175 120.400 -0.012 0.000 2.280 200 K HA -0.183 4.137 4.320 0.001 0.000 0.202 200 K C 0.926 177.521 176.600 -0.008 0.000 1.047 200 K CA 1.409 57.687 56.287 -0.015 0.000 0.942 200 K CB 0.103 32.594 32.500 -0.016 0.000 0.739 200 K HN 0.365 nan 8.250 nan 0.000 0.457 201 D N -0.261 120.137 120.400 -0.004 0.000 2.369 201 D HA 0.011 4.651 4.640 0.001 0.000 0.211 201 D C 1.293 177.594 176.300 0.002 0.000 1.077 201 D CA 0.286 54.286 54.000 -0.001 0.000 0.842 201 D CB 0.977 41.777 40.800 0.000 0.000 0.947 201 D HN 0.063 nan 8.370 nan 0.000 0.509 202 V N 0.180 120.095 119.914 0.002 0.000 2.854 202 V HA 0.063 4.184 4.120 0.001 0.000 0.236 202 V C 1.079 177.177 176.094 0.005 0.000 1.157 202 V CA 0.204 62.507 62.300 0.004 0.000 1.187 202 V CB 0.512 32.338 31.823 0.005 0.000 0.949 202 V HN -0.026 nan 8.190 nan 0.000 0.488 203 V N -1.456 118.460 119.914 0.003 0.000 2.966 203 V HA 0.647 4.767 4.120 0.001 0.000 0.317 203 V C -2.460 173.637 176.094 0.005 0.000 1.070 203 V CA -2.188 60.115 62.300 0.005 0.000 1.008 203 V CB 0.378 32.203 31.823 0.003 0.000 1.070 203 V HN 0.215 nan 8.190 nan 0.000 0.457 204 P HA 0.300 nan 4.420 nan 0.000 0.273 204 P C 0.653 177.956 177.300 0.004 0.000 1.250 204 P CA -0.342 62.776 63.100 0.030 0.000 0.793 204 P CB 0.549 32.285 31.700 0.060 0.000 1.011 205 E N -0.841 119.361 120.200 0.002 0.000 2.153 205 E HA -0.135 4.216 4.350 0.001 0.000 0.194 205 E C -0.286 176.123 176.600 -0.318 0.000 0.988 205 E CA 1.143 57.468 56.400 -0.124 0.000 0.811 205 E CB -0.006 29.638 29.700 -0.094 0.000 0.746 205 E HN 0.436 nan 8.360 nan 0.000 0.466 206 W N 0.745 122.043 121.300 -0.004 0.000 2.471 206 W HA 0.338 4.998 4.660 0.001 0.000 0.318 206 W C -0.459 176.052 176.519 -0.013 0.000 1.034 206 W CA -0.766 56.574 57.345 -0.009 0.000 1.224 206 W CB 1.327 30.780 29.460 -0.011 0.000 1.335 206 W HN -0.267 nan 8.180 nan 0.000 0.452 207 V N 0.624 120.632 119.914 0.157 0.000 3.102 207 V HA 0.675 4.796 4.120 0.001 0.000 0.312 207 V C -0.517 175.614 176.094 0.061 0.000 1.135 207 V CA -1.784 60.565 62.300 0.082 0.000 1.022 207 V CB 2.086 33.920 31.823 0.019 0.000 1.056 207 V HN 0.523 nan 8.190 nan 0.000 0.436 208 R N 1.323 121.835 120.500 0.019 0.000 2.532 208 R HA 0.761 5.101 4.340 0.001 0.000 0.295 208 R C -0.699 175.566 176.300 -0.059 0.000 0.968 208 R CA -0.647 55.442 56.100 -0.018 0.000 0.916 208 R CB 1.953 32.248 30.300 -0.009 0.000 1.124 208 R HN 0.943 nan 8.270 nan 0.000 0.463 209 I N -1.443 119.057 120.570 -0.116 0.000 2.750 209 I HA 0.917 5.088 4.170 0.001 0.000 0.308 209 I C 0.083 176.154 176.117 -0.077 0.000 1.016 209 I CA -0.606 60.619 61.300 -0.125 0.000 1.098 209 I CB 2.339 40.185 38.000 -0.256 0.000 1.279 209 I HN 0.678 nan 8.210 nan 0.000 0.454 210 G N 2.692 111.384 108.800 -0.181 0.000 2.340 210 G HA2 0.499 4.459 3.960 0.001 0.000 0.299 210 G HA3 0.499 4.459 3.960 0.001 0.000 0.299 210 G C -2.018 172.528 174.900 -0.590 0.000 1.291 210 G CA -0.754 44.117 45.100 -0.382 0.000 0.841 210 G HN 0.496 nan 8.290 nan 0.000 0.500 211 F N 0.963 120.780 119.950 -0.222 0.000 2.522 211 F HA 0.826 5.354 4.527 0.001 0.000 0.324 211 F C 0.714 176.431 175.800 -0.137 0.000 1.077 211 F CA -0.783 57.081 58.000 -0.225 0.000 0.944 211 F CB 2.524 41.337 39.000 -0.312 0.000 1.175 211 F HN 0.651 nan 8.300 nan 0.000 0.468 212 S N 0.784 116.534 115.700 0.082 0.000 2.588 212 S HA 0.991 5.461 4.470 0.001 0.000 0.275 212 S C -1.215 173.343 174.600 -0.070 0.000 1.130 212 S CA -0.825 57.377 58.200 0.002 0.000 0.855 212 S CB 2.071 65.260 63.200 -0.018 0.000 1.116 212 S HN 1.158 nan 8.310 nan 0.000 0.472 213 A N 1.092 123.840 122.820 -0.119 0.000 2.547 213 A HA 0.911 5.232 4.320 0.001 0.000 0.297 213 A C -0.391 177.054 177.584 -0.231 0.000 1.056 213 A CA -0.500 51.363 52.037 -0.289 0.000 0.688 213 A CB 1.366 20.140 19.000 -0.376 0.000 1.282 213 A HN 1.724 nan 8.150 nan 0.000 0.400 214 T N -1.202 113.186 114.554 -0.278 0.000 2.896 214 T HA 0.883 5.234 4.350 0.001 0.000 0.297 214 T C -0.219 174.466 174.700 -0.024 0.000 1.108 214 T CA -0.076 61.961 62.100 -0.104 0.000 1.004 214 T CB 1.604 70.436 68.868 -0.059 0.000 1.159 214 T HN 1.741 nan 8.240 nan 0.000 0.499 215 T N -1.659 112.932 114.554 0.062 0.000 2.916 215 T HA 0.864 5.215 4.350 0.001 0.000 0.292 215 T C 0.453 175.205 174.700 0.087 0.000 1.055 215 T CA -0.180 61.997 62.100 0.128 0.000 1.009 215 T CB 1.723 70.709 68.868 0.197 0.000 1.118 215 T HN 1.113 nan 8.240 nan 0.000 0.497 216 G N 0.085 108.943 108.800 0.097 0.000 3.259 216 G HA2 0.564 4.525 3.960 0.001 0.000 0.193 216 G HA3 0.564 4.525 3.960 0.001 0.000 0.193 216 G C 1.208 176.162 174.900 0.091 0.000 1.457 216 G CA 0.010 45.151 45.100 0.068 0.000 0.771 216 G HN 1.022 nan 8.290 nan 0.000 0.765 217 A N -0.427 122.436 122.820 0.071 0.000 2.014 217 A HA 0.306 4.627 4.320 0.001 0.000 0.218 217 A C 1.034 178.689 177.584 0.119 0.000 1.163 217 A CA 1.205 53.291 52.037 0.082 0.000 0.652 217 A CB -0.260 18.767 19.000 0.045 0.000 0.808 217 A HN 0.489 nan 8.150 nan 0.000 0.449 218 E N -2.357 117.894 120.200 0.085 0.000 2.316 218 E HA 0.611 4.962 4.350 0.001 0.000 0.258 218 E C -1.258 175.392 176.600 0.084 0.000 0.952 218 E CA -0.803 55.590 56.400 -0.013 0.000 0.818 218 E CB 1.560 31.195 29.700 -0.109 0.000 1.260 218 E HN 0.461 nan 8.360 nan 0.000 0.416 219 Y N -2.158 118.151 120.300 0.015 0.000 2.750 219 Y HA 0.804 5.353 4.550 -0.001 0.000 0.335 219 Y C -1.530 174.359 175.900 -0.018 0.000 1.252 219 Y CA -1.162 56.952 58.100 0.023 0.000 1.064 219 Y CB 0.858 39.329 38.460 0.018 0.000 1.321 219 Y HN 0.647 nan 8.280 nan 0.000 0.451 220 A N 0.628 123.554 122.820 0.177 0.000 2.586 220 A HA 0.843 5.164 4.320 0.001 0.000 0.291 220 A C -1.620 175.872 177.584 -0.154 0.000 1.062 220 A CA -0.627 51.390 52.037 -0.034 0.000 0.666 220 A CB 0.540 19.400 19.000 -0.234 0.000 1.281 220 A HN 1.874 nan 8.150 nan 0.000 0.421 221 A N 0.443 123.159 122.820 -0.173 0.000 2.363 221 A HA 0.659 4.979 4.320 0.001 0.000 0.270 221 A C -0.542 176.831 177.584 -0.353 0.000 1.121 221 A CA -0.034 51.905 52.037 -0.163 0.000 0.800 221 A CB -0.214 18.739 19.000 -0.078 0.000 1.052 221 A HN 0.910 nan 8.150 nan 0.000 0.493 222 H N 0.919 119.976 119.070 -0.022 0.000 2.589 222 H HA 0.534 5.090 4.556 0.001 0.000 0.335 222 H C -0.896 174.387 175.328 -0.076 0.000 1.019 222 H CA -0.340 55.675 56.048 -0.054 0.000 1.213 222 H CB 1.224 30.952 29.762 -0.057 0.000 1.472 222 H HN 0.741 nan 8.280 nan 0.000 0.508 223 E N 1.953 122.140 120.200 -0.023 0.000 2.292 223 E HA 0.450 4.801 4.350 0.001 0.000 0.272 223 E C -0.911 175.608 176.600 -0.134 0.000 0.881 223 E CA -1.272 55.090 56.400 -0.064 0.000 0.754 223 E CB 3.049 32.721 29.700 -0.047 0.000 1.201 223 E HN 0.354 nan 8.360 nan 0.000 0.425 224 V N 0.716 120.519 119.914 -0.185 0.000 2.547 224 V HA 0.403 4.524 4.120 0.001 0.000 0.299 224 V C 0.345 176.383 176.094 -0.094 0.000 1.040 224 V CA -0.596 61.560 62.300 -0.240 0.000 0.913 224 V CB 1.002 32.501 31.823 -0.540 0.000 0.992 224 V HN 0.810 nan 8.190 nan 0.000 0.449 225 L N 2.972 124.162 121.223 -0.055 0.000 2.463 225 L HA 0.337 4.678 4.340 0.001 0.000 0.219 225 L C 0.987 177.892 176.870 0.058 0.000 1.088 225 L CA 0.907 55.750 54.840 0.006 0.000 0.849 225 L CB 0.235 42.295 42.059 0.002 0.000 1.012 225 L HN 1.006 nan 8.230 nan 0.000 0.468 226 S N -2.257 113.497 115.700 0.090 0.000 2.588 226 S HA 0.555 5.025 4.470 0.001 0.000 0.269 226 S C -2.151 172.640 174.600 0.319 0.000 1.157 226 S CA -0.721 57.584 58.200 0.175 0.000 0.824 226 S CB 2.488 65.772 63.200 0.139 0.000 1.126 226 S HN 0.143 nan 8.310 nan 0.000 0.464 227 W N 1.940 123.320 121.300 0.134 0.000 3.624 227 W HA 0.683 5.344 4.660 0.002 0.000 0.312 227 W C -1.440 175.177 176.519 0.164 0.000 1.203 227 W CA -0.225 57.239 57.345 0.197 0.000 1.225 227 W CB 1.588 31.223 29.460 0.292 0.000 1.321 227 W HN 1.351 nan 8.180 nan 0.000 0.506 228 S N 4.474 120.367 115.700 0.322 0.000 2.569 228 S HA 0.882 5.353 4.470 0.001 0.000 0.280 228 S C -1.645 173.014 174.600 0.098 0.000 1.111 228 S CA -0.616 57.627 58.200 0.071 0.000 0.887 228 S CB 2.715 65.979 63.200 0.106 0.000 1.095 228 S HN 0.614 nan 8.310 nan 0.000 0.476 229 F N 1.183 121.036 119.950 -0.162 0.000 2.601 229 F HA 0.723 5.251 4.527 0.001 0.000 0.309 229 F C -1.245 174.553 175.800 -0.003 0.000 1.089 229 F CA -0.352 57.591 58.000 -0.095 0.000 0.940 229 F CB 2.027 40.878 39.000 -0.248 0.000 1.273 229 F HN 1.032 nan 8.300 nan 0.000 0.450 230 H N 2.260 120.837 119.070 -0.822 0.000 2.966 230 H HA 0.639 5.195 4.556 0.001 0.000 0.347 230 H C -1.741 173.075 175.328 -0.854 0.000 1.048 230 H CA -0.241 55.446 56.048 -0.601 0.000 1.295 230 H CB 1.809 31.395 29.762 -0.294 0.000 1.744 230 H HN 0.682 nan 8.280 nan 0.000 0.513 231 S N 3.704 118.649 115.700 -1.258 0.000 2.569 231 S HA 0.658 5.128 4.470 0.001 0.000 0.280 231 S C -1.236 172.972 174.600 -0.652 0.000 1.111 231 S CA -1.013 56.708 58.200 -0.798 0.000 0.887 231 S CB 2.312 65.304 63.200 -0.346 0.000 1.095 231 S HN 0.759 nan 8.310 nan 0.000 0.476 232 E N 1.394 121.384 120.200 -0.351 0.000 2.287 232 E HA 0.599 4.949 4.350 0.001 0.000 0.274 232 E C -1.662 174.872 176.600 -0.110 0.000 0.896 232 E CA -0.997 55.294 56.400 -0.182 0.000 0.788 232 E CB 1.432 31.092 29.700 -0.066 0.000 1.244 232 E HN 0.434 nan 8.360 nan 0.000 0.408 233 L N 1.766 122.930 121.223 -0.099 0.000 2.344 233 L HA 0.555 4.896 4.340 0.001 0.000 0.272 233 L C -0.499 176.339 176.870 -0.053 0.000 1.035 233 L CA -0.061 54.729 54.840 -0.083 0.000 0.807 233 L CB 1.940 43.930 42.059 -0.114 0.000 1.237 233 L HN 0.711 nan 8.230 nan 0.000 0.442 234 S N 0.000 115.675 115.700 -0.041 0.000 0.000 234 S HA 0.000 4.471 4.470 0.001 0.000 0.000 234 S CA 0.000 58.185 58.200 -0.025 0.000 0.000 234 S CB 0.000 63.188 63.200 -0.020 0.000 0.000 234 S HN 0.000 nan 8.310 nan 0.000 0.000