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 1tc3_1_C DATA FIRST_RESID 202 DATA SEQUENCE PRGSALSDTE RAQLDVMKLL NVSLHEMSRK ISRSRHCIRV YLKDPVSYGT DATA SEQUENCE S 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 202 P HA 0.000 nan 4.420 nan 0.000 0.216 202 P C 0.000 177.292 177.300 -0.013 0.000 1.155 202 P CA 0.000 63.086 63.100 -0.023 0.000 0.800 202 P CB 0.000 31.678 31.700 -0.037 0.000 0.726 203 R N -0.194 120.300 120.500 -0.009 0.000 2.235 203 R HA 0.368 4.708 4.340 -0.000 0.000 0.213 203 R C 0.885 177.184 176.300 -0.002 0.000 1.059 203 R CA 1.321 57.421 56.100 -0.001 0.000 0.997 203 R CB -0.571 29.734 30.300 0.009 0.000 0.884 203 R HN 0.563 nan 8.270 nan 0.000 0.462 204 G N -0.633 108.163 108.800 -0.007 0.000 2.708 204 G HA2 0.325 4.285 3.960 -0.000 0.000 0.289 204 G HA3 0.325 4.285 3.960 -0.000 0.000 0.289 204 G C -0.994 173.902 174.900 -0.006 0.000 1.416 204 G CA -0.606 44.491 45.100 -0.005 0.000 0.829 204 G HN 0.084 nan 8.290 nan 0.000 0.480 205 S N -0.475 115.222 115.700 -0.004 0.000 2.579 205 S HA 0.586 5.056 4.470 -0.000 0.000 0.275 205 S C 0.733 175.340 174.600 0.011 0.000 1.345 205 S CA 0.112 58.311 58.200 -0.002 0.000 1.031 205 S CB 1.337 64.535 63.200 -0.003 0.000 0.892 205 S HN 1.509 nan 8.310 nan 0.000 0.529 206 A N 1.769 124.601 122.820 0.019 0.000 2.366 206 A HA 0.480 4.800 4.320 -0.000 0.000 0.249 206 A C 0.226 177.860 177.584 0.082 0.000 1.084 206 A CA -0.734 51.346 52.037 0.072 0.000 0.794 206 A CB -0.264 18.753 19.000 0.029 0.000 1.034 206 A HN 0.828 nan 8.150 nan 0.000 0.491 207 L N 2.005 123.314 121.223 0.143 0.000 2.410 207 L HA 0.207 4.547 4.340 -0.000 0.000 0.273 207 L C 1.064 177.915 176.870 -0.032 0.000 1.144 207 L CA -0.227 54.590 54.840 -0.040 0.000 0.863 207 L CB 0.455 42.315 42.059 -0.331 0.000 1.140 207 L HN 0.818 nan 8.230 nan 0.000 0.463 208 S N -0.004 115.661 115.700 -0.059 0.000 2.585 208 S HA 0.048 4.518 4.470 -0.000 0.000 0.273 208 S C 0.818 175.373 174.600 -0.075 0.000 1.339 208 S CA -0.461 57.712 58.200 -0.045 0.000 1.028 208 S CB 1.030 64.209 63.200 -0.036 0.000 0.906 208 S HN 0.726 nan 8.310 nan 0.000 0.528 209 D N 1.524 121.899 120.400 -0.042 0.000 2.190 209 D HA -0.212 4.428 4.640 -0.000 0.000 0.200 209 D C 1.874 178.142 176.300 -0.054 0.000 0.992 209 D CA 2.046 56.022 54.000 -0.042 0.000 0.854 209 D CB -1.543 39.251 40.800 -0.009 0.000 0.936 209 D HN 0.738 nan 8.370 nan 0.000 0.462 210 T N -1.309 113.216 114.554 -0.048 0.000 2.701 210 T HA -0.156 4.194 4.350 -0.000 0.000 0.263 210 T C 1.869 176.529 174.700 -0.067 0.000 1.040 210 T CA 1.271 63.344 62.100 -0.044 0.000 1.147 210 T CB -0.637 68.212 68.868 -0.032 0.000 0.865 210 T HN 0.235 nan 8.240 nan 0.000 0.426 211 E N 1.410 121.556 120.200 -0.090 0.000 2.033 211 E HA -0.159 4.191 4.350 -0.000 0.000 0.199 211 E C 2.589 179.080 176.600 -0.182 0.000 1.011 211 E CA 1.305 57.633 56.400 -0.120 0.000 0.815 211 E CB -0.215 29.404 29.700 -0.135 0.000 0.755 211 E HN 0.522 nan 8.360 nan 0.000 0.451 212 R N 0.357 120.689 120.500 -0.279 0.000 2.193 212 R HA -0.086 4.254 4.340 -0.000 0.000 0.229 212 R C 2.183 178.408 176.300 -0.126 0.000 1.110 212 R CA 0.896 56.749 56.100 -0.412 0.000 0.988 212 R CB -0.208 29.677 30.300 -0.691 0.000 0.871 212 R HN 0.127 nan 8.270 nan 0.000 0.458 213 A N 0.993 123.769 122.820 -0.073 0.000 1.930 213 A HA -0.140 4.180 4.320 -0.000 0.000 0.215 213 A C 1.988 179.571 177.584 -0.001 0.000 1.176 213 A CA 0.797 52.827 52.037 -0.012 0.000 0.632 213 A CB -0.137 18.855 19.000 -0.014 0.000 0.819 213 A HN 0.271 nan 8.150 nan 0.000 0.445 214 Q N -0.164 119.623 119.800 -0.021 0.000 2.020 214 Q HA -0.085 4.255 4.340 -0.000 0.000 0.202 214 Q C 2.045 178.050 176.000 0.008 0.000 0.982 214 Q CA 1.439 57.236 55.803 -0.010 0.000 0.838 214 Q CB -0.391 28.333 28.738 -0.023 0.000 0.899 214 Q HN 0.632 nan 8.270 nan 0.000 0.423 215 L N 1.263 122.489 121.223 0.005 0.000 2.137 215 L HA -0.274 4.066 4.340 -0.000 0.000 0.213 215 L C 1.794 178.720 176.870 0.094 0.000 1.085 215 L CA 1.137 56.010 54.840 0.055 0.000 0.760 215 L CB -0.688 41.426 42.059 0.091 0.000 0.893 215 L HN 0.340 nan 8.230 nan 0.000 0.434 216 D N -0.858 119.602 120.400 0.101 0.000 2.183 216 D HA -0.136 4.504 4.640 -0.000 0.000 0.203 216 D C 2.202 178.526 176.300 0.041 0.000 0.969 216 D CA 1.007 55.058 54.000 0.084 0.000 0.842 216 D CB -0.011 40.841 40.800 0.087 0.000 0.957 216 D HN 0.214 nan 8.370 nan 0.000 0.484 217 V N 1.114 121.047 119.914 0.032 0.000 2.323 217 V HA -0.189 3.931 4.120 -0.000 0.000 0.244 217 V C 2.450 178.554 176.094 0.017 0.000 1.041 217 V CA 1.180 63.491 62.300 0.019 0.000 1.025 217 V CB -0.221 31.610 31.823 0.014 0.000 0.656 217 V HN 0.069 nan 8.190 nan 0.000 0.451 218 M N -0.276 119.336 119.600 0.020 0.000 2.106 218 M HA -0.236 4.244 4.480 -0.000 0.000 0.259 218 M C 2.194 178.505 176.300 0.019 0.000 1.068 218 M CA 2.558 57.869 55.300 0.018 0.000 1.100 218 M CB -0.393 32.219 32.600 0.020 0.000 1.351 218 M HN 0.298 nan 8.290 nan 0.000 0.404 219 K N 0.952 121.365 120.400 0.022 0.000 2.097 219 K HA -0.081 4.239 4.320 -0.000 0.000 0.205 219 K C 1.538 178.142 176.600 0.008 0.000 1.050 219 K CA 1.391 57.686 56.287 0.014 0.000 0.938 219 K CB -0.471 32.034 32.500 0.009 0.000 0.718 219 K HN 0.315 nan 8.250 nan 0.000 0.442 220 L N 0.382 121.610 121.223 0.008 0.000 2.079 220 L HA -0.137 4.203 4.340 -0.000 0.000 0.210 220 L C 1.978 178.851 176.870 0.006 0.000 1.081 220 L CA 1.147 55.990 54.840 0.005 0.000 0.752 220 L CB -0.287 41.776 42.059 0.007 0.000 0.896 220 L HN 0.237 nan 8.230 nan 0.000 0.433 221 L N -0.637 120.591 121.223 0.008 0.000 2.599 221 L HA 0.022 4.362 4.340 -0.000 0.000 0.230 221 L C 0.436 177.311 176.870 0.009 0.000 1.141 221 L CA 0.004 54.849 54.840 0.008 0.000 0.877 221 L CB -0.305 41.759 42.059 0.009 0.000 1.009 221 L HN 0.382 nan 8.230 nan 0.000 0.447 222 N N -0.492 118.214 118.700 0.009 0.000 2.776 222 N HA -0.143 4.597 4.740 -0.000 0.000 0.249 222 N C -0.073 175.446 175.510 0.015 0.000 1.111 222 N CA 0.270 53.326 53.050 0.010 0.000 0.711 222 N CB -1.416 37.076 38.487 0.008 0.000 1.065 222 N HN 0.056 nan 8.380 nan 0.000 0.556 223 V N 1.134 121.058 119.914 0.018 0.000 2.924 223 V HA 0.171 4.291 4.120 -0.000 0.000 0.305 223 V C 1.270 177.382 176.094 0.031 0.000 1.073 223 V CA -0.132 62.182 62.300 0.023 0.000 1.098 223 V CB 1.628 33.465 31.823 0.023 0.000 1.000 223 V HN 0.459 nan 8.190 nan 0.000 0.484 224 S N 3.494 119.218 115.700 0.041 0.000 2.601 224 S HA 0.249 4.719 4.470 -0.000 0.000 0.271 224 S C 0.843 175.486 174.600 0.071 0.000 1.305 224 S CA -0.527 57.708 58.200 0.059 0.000 1.022 224 S CB 0.993 64.237 63.200 0.073 0.000 0.940 224 S HN 0.496 nan 8.310 nan 0.000 0.525 225 L N 1.777 123.044 121.223 0.074 0.000 1.997 225 L HA -0.183 4.157 4.340 -0.000 0.000 0.216 225 L C 2.717 179.611 176.870 0.039 0.000 1.074 225 L CA 2.097 56.961 54.840 0.040 0.000 0.763 225 L CB -1.126 40.940 42.059 0.013 0.000 0.890 225 L HN 0.875 nan 8.230 nan 0.000 0.434 226 H N -1.175 117.902 119.070 0.013 0.000 2.352 226 H HA -0.193 4.363 4.556 -0.000 0.000 0.299 226 H C 2.176 177.510 175.328 0.010 0.000 1.097 226 H CA 1.832 57.886 56.048 0.011 0.000 1.311 226 H CB 0.190 29.957 29.762 0.008 0.000 1.377 226 H HN 0.526 nan 8.280 nan 0.000 0.504 227 E N 0.441 120.725 120.200 0.139 0.000 2.106 227 E HA -0.129 4.221 4.350 -0.000 0.000 0.192 227 E C 2.336 178.965 176.600 0.049 0.000 0.984 227 E CA 0.373 56.820 56.400 0.078 0.000 0.806 227 E CB 0.104 29.836 29.700 0.054 0.000 0.750 227 E HN 0.331 nan 8.360 nan 0.000 0.458 228 M N 0.190 119.815 119.600 0.042 0.000 2.073 228 M HA -0.207 4.273 4.480 -0.000 0.000 0.258 228 M C 2.450 178.757 176.300 0.011 0.000 1.070 228 M CA 1.667 56.981 55.300 0.022 0.000 1.103 228 M CB -0.102 32.511 32.600 0.021 0.000 1.321 228 M HN 0.080 nan 8.290 nan 0.000 0.405 229 S N 0.017 115.720 115.700 0.005 0.000 2.359 229 S HA -0.150 4.320 4.470 -0.000 0.000 0.224 229 S C 1.709 176.313 174.600 0.007 0.000 1.035 229 S CA 1.277 59.474 58.200 -0.006 0.000 1.018 229 S CB -0.440 62.744 63.200 -0.027 0.000 0.876 229 S HN 0.451 nan 8.310 nan 0.000 0.448 230 R N 1.012 121.527 120.500 0.025 0.000 2.081 230 R HA -0.027 4.313 4.340 -0.000 0.000 0.235 230 R C 2.284 178.593 176.300 0.015 0.000 1.131 230 R CA 1.102 57.217 56.100 0.026 0.000 0.960 230 R CB -0.262 30.062 30.300 0.039 0.000 0.856 230 R HN 0.142 nan 8.270 nan 0.000 0.436 231 K N 1.093 121.501 120.400 0.014 0.000 2.032 231 K HA -0.099 4.221 4.320 -0.000 0.000 0.209 231 K C 1.816 178.416 176.600 -0.000 0.000 1.048 231 K CA 1.372 57.664 56.287 0.008 0.000 0.927 231 K CB -0.094 32.411 32.500 0.009 0.000 0.712 231 K HN 0.393 nan 8.250 nan 0.000 0.441 232 I N -3.416 117.151 120.570 -0.006 0.000 3.877 232 I HA 0.278 4.448 4.170 -0.000 0.000 0.332 232 I C -0.819 175.289 176.117 -0.014 0.000 1.525 232 I CA -0.302 60.989 61.300 -0.014 0.000 1.146 232 I CB 0.271 38.255 38.000 -0.026 0.000 1.137 232 I HN -0.091 nan 8.210 nan 0.000 0.424 233 S N 1.491 117.186 115.700 -0.007 0.000 3.631 233 S HA -0.139 4.331 4.470 -0.000 0.000 0.366 233 S C 0.074 174.668 174.600 -0.010 0.000 0.993 233 S CA 0.624 58.821 58.200 -0.005 0.000 1.167 233 S CB -1.436 61.762 63.200 -0.004 0.000 0.909 233 S HN 0.652 nan 8.310 nan 0.000 0.478 234 R N 1.029 121.521 120.500 -0.013 0.000 2.750 234 R HA 0.588 4.928 4.340 -0.000 0.000 0.281 234 R C 0.389 176.683 176.300 -0.011 0.000 0.972 234 R CA -0.603 55.488 56.100 -0.016 0.000 0.912 234 R CB 1.529 31.810 30.300 -0.031 0.000 1.187 234 R HN 0.480 nan 8.270 nan 0.000 0.464 235 S N 0.972 116.672 115.700 0.000 0.000 2.566 235 S HA 0.088 4.558 4.470 -0.000 0.000 0.280 235 S C 1.086 175.693 174.600 0.012 0.000 1.343 235 S CA -0.143 58.064 58.200 0.012 0.000 1.036 235 S CB 1.049 64.277 63.200 0.047 0.000 0.866 235 S HN 0.576 nan 8.310 nan 0.000 0.526 236 R N 0.252 120.744 120.500 -0.013 0.000 2.092 236 R HA -0.094 4.246 4.340 -0.000 0.000 0.231 236 R C 2.289 178.627 176.300 0.063 0.000 1.119 236 R CA 1.696 57.776 56.100 -0.034 0.000 0.970 236 R CB -0.681 29.532 30.300 -0.146 0.000 0.864 236 R HN 0.921 nan 8.270 nan 0.000 0.440 237 H N 0.183 119.236 119.070 -0.029 0.000 2.265 237 H HA -0.240 4.316 4.556 -0.000 0.000 0.295 237 H C 2.379 177.723 175.328 0.027 0.000 1.084 237 H CA 1.937 57.985 56.048 0.000 0.000 1.261 237 H CB 0.056 29.822 29.762 0.005 0.000 1.360 237 H HN 0.451 nan 8.280 nan 0.000 0.487 238 C N 0.641 119.990 119.300 0.083 0.000 2.436 238 C HA -0.092 4.368 4.460 -0.000 0.000 0.277 238 C C 2.687 177.718 174.990 0.068 0.000 1.241 238 C CA 0.595 59.627 59.018 0.023 0.000 1.721 238 C CB -1.333 26.404 27.740 -0.004 0.000 2.043 238 C HN 0.576 nan 8.230 nan 0.000 0.472 239 I N 1.299 121.897 120.570 0.046 0.000 2.143 239 I HA -0.306 3.864 4.170 -0.000 0.000 0.245 239 I C 3.138 179.317 176.117 0.102 0.000 1.068 239 I CA 2.351 63.687 61.300 0.060 0.000 1.326 239 I CB -0.835 37.182 38.000 0.029 0.000 1.028 239 I HN 0.412 nan 8.210 nan 0.000 0.412 240 R N 0.919 121.475 120.500 0.093 0.000 2.109 240 R HA -0.177 4.163 4.340 -0.000 0.000 0.227 240 R C 2.407 178.764 176.300 0.094 0.000 1.132 240 R CA 2.510 58.660 56.100 0.084 0.000 0.907 240 R CB -0.476 29.876 30.300 0.086 0.000 0.825 240 R HN 0.153 nan 8.270 nan 0.000 0.432 241 V N 0.498 120.498 119.914 0.144 0.000 2.252 241 V HA -0.359 3.761 4.120 -0.000 0.000 0.255 241 V C 2.143 178.315 176.094 0.130 0.000 1.071 241 V CA 2.397 64.783 62.300 0.144 0.000 1.050 241 V CB -1.018 30.908 31.823 0.172 0.000 0.654 241 V HN 0.497 nan 8.190 nan 0.000 0.448 242 Y N 0.744 121.047 120.300 0.006 0.000 2.128 242 Y HA -0.214 4.336 4.550 -0.000 0.000 0.284 242 Y C 2.188 178.050 175.900 -0.062 0.000 1.154 242 Y CA 1.807 59.854 58.100 -0.088 0.000 1.149 242 Y CB -0.419 37.839 38.460 -0.337 0.000 0.976 242 Y HN 0.186 nan 8.280 nan 0.000 0.505 243 L N 0.899 121.985 121.223 -0.228 0.000 2.275 243 L HA -0.165 4.175 4.340 -0.000 0.000 0.215 243 L C 2.564 179.299 176.870 -0.225 0.000 1.119 243 L CA 1.534 56.179 54.840 -0.324 0.000 0.790 243 L CB -0.620 41.383 42.059 -0.094 0.000 0.919 243 L HN 0.212 nan 8.230 nan 0.000 0.443 244 K N 0.053 120.380 120.400 -0.123 0.000 2.283 244 K HA -0.154 4.166 4.320 -0.000 0.000 0.202 244 K C -0.255 176.290 176.600 -0.092 0.000 1.048 244 K CA 1.394 57.637 56.287 -0.072 0.000 0.948 244 K CB 0.244 32.735 32.500 -0.015 0.000 0.742 244 K HN 0.129 nan 8.250 nan 0.000 0.458 245 D N -0.721 119.593 120.400 -0.145 0.000 2.492 245 D HA 0.133 4.773 4.640 -0.000 0.000 0.229 245 D C -2.352 173.839 176.300 -0.182 0.000 1.345 245 D CA -1.110 52.814 54.000 -0.126 0.000 0.912 245 D CB 1.614 42.393 40.800 -0.034 0.000 1.526 245 D HN -0.108 nan 8.370 nan 0.000 0.505 246 P HA -0.072 nan 4.420 nan 0.000 0.217 246 P C 1.652 178.967 177.300 0.025 0.000 1.151 246 P CA 0.279 63.063 63.100 -0.526 0.000 0.828 246 P CB 0.543 31.805 31.700 -0.732 0.000 0.788 247 V N 0.615 120.528 119.914 -0.002 0.000 2.214 247 V HA -0.270 3.850 4.120 -0.000 0.000 0.247 247 V C 2.499 178.658 176.094 0.109 0.000 1.051 247 V CA 2.657 64.993 62.300 0.060 0.000 1.003 247 V CB -1.715 30.121 31.823 0.022 0.000 0.635 247 V HN 0.148 nan 8.190 nan 0.000 0.447 248 S N -2.036 113.714 115.700 0.082 0.000 2.461 248 S HA -0.187 4.283 4.470 -0.000 0.000 0.246 248 S C 0.664 175.345 174.600 0.135 0.000 1.007 248 S CA 0.744 58.995 58.200 0.085 0.000 0.976 248 S CB -0.557 62.675 63.200 0.053 0.000 0.763 248 S HN 0.537 nan 8.310 nan 0.000 0.508 249 Y N 1.533 121.881 120.300 0.080 0.000 2.620 249 Y HA 0.310 4.860 4.550 -0.000 0.000 0.330 249 Y C 1.342 177.284 175.900 0.070 0.000 1.186 249 Y CA 0.630 58.800 58.100 0.116 0.000 1.467 249 Y CB 0.049 38.665 38.460 0.260 0.000 1.262 249 Y HN 0.193 nan 8.280 nan 0.000 0.550 250 G N 3.052 111.655 108.800 -0.328 0.000 2.176 250 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.253 250 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.253 250 G C 0.211 175.048 174.900 -0.105 0.000 0.979 250 G CA 0.252 45.220 45.100 -0.219 0.000 0.641 250 G HN 0.736 nan 8.290 nan 0.000 0.530 251 T N 1.961 116.474 114.554 -0.068 0.000 2.997 251 T HA 0.656 5.006 4.350 -0.000 0.000 0.311 251 T C 0.090 174.760 174.700 -0.049 0.000 1.079 251 T CA 0.669 62.747 62.100 -0.036 0.000 0.982 251 T CB 1.070 69.935 68.868 -0.004 0.000 1.032 251 T HN 0.472 nan 8.240 nan 0.000 0.581 252 S N 0.000 115.667 115.700 -0.055 0.000 2.498 252 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 252 S CA 0.000 58.170 58.200 -0.051 0.000 1.107 252 S CB 0.000 63.158 63.200 -0.070 0.000 0.593 252 S HN 0.000 nan 8.310 nan 0.000 0.517